Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 8:53 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 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 24 9 588 227 55 Max 45 25 10 590 238 56 Sum 1611 869 327 21209 8431 2011 bravais-lattice index = 14 lattice parameter (alat) = 10.8721 a.u. unit-cell volume = 301.7644 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 259.0000 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)= 10.872125 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.874447 celldm(5)= -0.874447 celldm(6)= 0.748893 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.748893 0.662690 0.000000 ) a(3) = ( -0.874447 -0.331345 0.354335 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.130080 1.411094 ) b(2) = ( 0.000000 1.509000 1.411094 ) b(3) = ( 0.000000 0.000000 2.822188 ) PseudoPot. # 1 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Rb 9.00 85.46780 Rb( 1.00) 4 Sym. Ops., with inversion, found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.8744467 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.3313452 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.3744467 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.3313452 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 422 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010288 k( 2) = ( 0.0000000 0.0000000 0.2351823), wk = 0.0020576 k( 3) = ( 0.0000000 0.0000000 0.4703647), wk = 0.0020576 k( 4) = ( 0.0000000 0.0000000 0.7055470), wk = 0.0020576 k( 5) = ( 0.0000000 0.0000000 0.9407294), wk = 0.0020576 k( 6) = ( 0.0000000 0.0000000 1.1759117), wk = 0.0020576 k( 7) = ( 0.0000000 0.0000000 -1.4110941), wk = 0.0010288 k( 8) = ( 0.0000000 0.1676667 0.1567882), wk = 0.0020576 k( 9) = ( 0.0000000 0.1676667 0.3919706), wk = 0.0020576 k( 10) = ( 0.0000000 0.1676667 0.6271529), wk = 0.0020576 k( 11) = ( 0.0000000 0.1676667 0.8623353), wk = 0.0020576 k( 12) = ( 0.0000000 0.1676667 1.0975176), wk = 0.0020576 k( 13) = ( 0.0000000 0.1676667 1.3326999), wk = 0.0020576 k( 14) = ( 0.0000000 0.1676667 -1.2543058), wk = 0.0020576 k( 15) = ( 0.0000000 0.1676667 -1.0191235), wk = 0.0020576 k( 16) = ( 0.0000000 0.1676667 -0.7839411), wk = 0.0020576 k( 17) = ( 0.0000000 0.1676667 -0.5487588), wk = 0.0020576 k( 18) = ( 0.0000000 0.1676667 -0.3135765), wk = 0.0020576 k( 19) = ( 0.0000000 0.1676667 -0.0783941), wk = 0.0020576 k( 20) = ( 0.0000000 0.3353334 0.3135765), wk = 0.0020576 k( 21) = ( 0.0000000 0.3353334 0.5487588), wk = 0.0020576 k( 22) = ( 0.0000000 0.3353334 0.7839411), wk = 0.0020576 k( 23) = ( 0.0000000 0.3353334 1.0191235), wk = 0.0020576 k( 24) = ( 0.0000000 0.3353334 1.2543058), wk = 0.0020576 k( 25) = ( 0.0000000 0.3353334 1.4894882), wk = 0.0020576 k( 26) = ( 0.0000000 0.3353334 -1.0975176), wk = 0.0020576 k( 27) = ( 0.0000000 0.3353334 -0.8623353), wk = 0.0020576 k( 28) = ( 0.0000000 0.3353334 -0.6271529), wk = 0.0020576 k( 29) = ( 0.0000000 0.3353334 -0.3919706), wk = 0.0020576 k( 30) = ( 0.0000000 0.3353334 -0.1567882), wk = 0.0020576 k( 31) = ( 0.0000000 0.3353334 0.0783941), wk = 0.0020576 k( 32) = ( 0.0000000 0.5030001 0.4703647), wk = 0.0041152 k( 33) = ( 0.0000000 0.5030001 0.7055470), wk = 0.0041152 k( 34) = ( 0.0000000 0.5030001 0.9407294), wk = 0.0041152 k( 35) = ( 0.0000000 0.5030001 1.1759117), wk = 0.0041152 k( 36) = ( 0.0000000 0.5030001 1.4110941), wk = 0.0020576 k( 37) = ( 0.0000000 0.5030001 -0.2351823), wk = 0.0041152 k( 38) = ( 0.0000000 0.5030001 -0.0000000), wk = 0.0020576 k( 39) = ( 0.0000000 0.6706667 0.6271529), wk = 0.0020576 k( 40) = ( 0.0000000 0.6706667 0.8623353), wk = 0.0020576 k( 41) = ( 0.0000000 0.6706667 1.0975176), wk = 0.0020576 k( 42) = ( 0.0000000 0.6706667 1.3326999), wk = 0.0020576 k( 43) = ( 0.0000000 0.6706667 1.5678823), wk = 0.0020576 k( 44) = ( 0.0000000 0.6706667 1.8030646), wk = 0.0020576 k( 45) = ( 0.0000000 0.6706667 -0.7839411), wk = 0.0020576 k( 46) = ( 0.0000000 0.6706667 -0.5487588), wk = 0.0020576 k( 47) = ( 0.0000000 0.6706667 -0.3135765), wk = 0.0020576 k( 48) = ( 0.0000000 0.6706667 -0.0783941), wk = 0.0020576 k( 49) = ( 0.0000000 0.6706667 0.1567882), wk = 0.0020576 k( 50) = ( 0.0000000 0.6706667 0.3919706), wk = 0.0020576 k( 51) = ( 0.1111111 -0.1255645 0.1567882), wk = 0.0020576 k( 52) = ( 0.1111111 -0.1255645 0.3919706), wk = 0.0020576 k( 53) = ( 0.1111111 -0.1255645 0.6271529), wk = 0.0020576 k( 54) = ( 0.1111111 -0.1255645 0.8623353), wk = 0.0020576 k( 55) = ( 0.1111111 -0.1255645 1.0975176), wk = 0.0020576 k( 56) = ( 0.1111111 -0.1255645 1.3326999), wk = 0.0020576 k( 57) = ( 0.1111111 -0.1255645 -1.2543058), wk = 0.0020576 k( 58) = ( 0.1111111 -0.1255645 -1.0191235), wk = 0.0020576 k( 59) = ( 0.1111111 -0.1255645 -0.7839411), wk = 0.0020576 k( 60) = ( 0.1111111 -0.1255645 -0.5487588), wk = 0.0020576 k( 61) = ( 0.1111111 -0.1255645 -0.3135765), wk = 0.0020576 k( 62) = ( 0.1111111 -0.1255645 -0.0783941), wk = 0.0020576 k( 63) = ( 0.1111111 0.0421022 0.3135765), wk = 0.0020576 k( 64) = ( 0.1111111 0.0421022 0.5487588), wk = 0.0020576 k( 65) = ( 0.1111111 0.0421022 0.7839411), wk = 0.0020576 k( 66) = ( 0.1111111 0.0421022 1.0191235), wk = 0.0020576 k( 67) = ( 0.1111111 0.0421022 1.2543058), wk = 0.0020576 k( 68) = ( 0.1111111 0.0421022 1.4894882), wk = 0.0020576 k( 69) = ( 0.1111111 0.0421022 -1.0975176), wk = 0.0020576 k( 70) = ( 0.1111111 0.0421022 -0.8623353), wk = 0.0020576 k( 71) = ( 0.1111111 0.0421022 -0.6271529), wk = 0.0020576 k( 72) = ( 0.1111111 0.0421022 -0.3919706), wk = 0.0020576 k( 73) = ( 0.1111111 0.0421022 -0.1567882), wk = 0.0020576 k( 74) = ( 0.1111111 0.0421022 0.0783941), wk = 0.0020576 k( 75) = ( 0.1111111 0.2097689 0.4703647), wk = 0.0041152 k( 76) = ( 0.1111111 0.2097689 0.7055470), wk = 0.0041152 k( 77) = ( 0.1111111 0.2097689 0.9407294), wk = 0.0041152 k( 78) = ( 0.1111111 0.2097689 1.1759117), wk = 0.0041152 k( 79) = ( 0.1111111 0.2097689 1.4110941), wk = 0.0020576 k( 80) = ( 0.1111111 0.2097689 -0.2351823), wk = 0.0041152 k( 81) = ( 0.1111111 0.2097689 -0.0000000), wk = 0.0020576 k( 82) = ( 0.1111111 0.3774356 0.6271529), wk = 0.0020576 k( 83) = ( 0.1111111 0.3774356 0.8623353), wk = 0.0020576 k( 84) = ( 0.1111111 0.3774356 1.0975176), wk = 0.0020576 k( 85) = ( 0.1111111 0.3774356 1.3326999), wk = 0.0020576 k( 86) = ( 0.1111111 0.3774356 1.5678823), wk = 0.0020576 k( 87) = ( 0.1111111 0.3774356 1.8030646), wk = 0.0020576 k( 88) = ( 0.1111111 0.3774356 -0.7839411), wk = 0.0020576 k( 89) = ( 0.1111111 0.3774356 -0.5487588), wk = 0.0020576 k( 90) = ( 0.1111111 0.3774356 -0.3135765), wk = 0.0020576 k( 91) = ( 0.1111111 0.3774356 -0.0783941), wk = 0.0020576 k( 92) = ( 0.1111111 0.3774356 0.1567882), wk = 0.0020576 k( 93) = ( 0.1111111 0.3774356 0.3919706), wk = 0.0020576 k( 94) = ( 0.1111111 0.5451023 0.7839411), wk = 0.0020576 k( 95) = ( 0.1111111 0.5451023 1.0191235), wk = 0.0020576 k( 96) = ( 0.1111111 0.5451023 1.2543058), wk = 0.0020576 k( 97) = ( 0.1111111 0.5451023 1.4894882), wk = 0.0020576 k( 98) = ( 0.1111111 0.5451023 1.7246705), wk = 0.0020576 k( 99) = ( 0.1111111 0.5451023 1.9598528), wk = 0.0020576 k( 100) = ( 0.1111111 0.5451023 -0.6271529), wk = 0.0020576 k( 101) = ( 0.1111111 0.5451023 -0.3919706), wk = 0.0020576 k( 102) = ( 0.1111111 0.5451023 -0.1567882), wk = 0.0020576 k( 103) = ( 0.1111111 0.5451023 0.0783941), wk = 0.0020576 k( 104) = ( 0.1111111 0.5451023 0.3135765), wk = 0.0020576 k( 105) = ( 0.1111111 0.5451023 0.5487588), wk = 0.0020576 k( 106) = ( 0.1111111 -0.7962312 -0.4703647), wk = 0.0041152 k( 107) = ( 0.1111111 -0.7962312 -0.2351823), wk = 0.0041152 k( 108) = ( 0.1111111 -0.7962312 0.0000000), wk = 0.0020576 k( 109) = ( 0.1111111 -0.7962312 0.7055470), wk = 0.0041152 k( 110) = ( 0.1111111 -0.7962312 -1.8814587), wk = 0.0041152 k( 111) = ( 0.1111111 -0.7962312 -1.6462764), wk = 0.0041152 k( 112) = ( 0.1111111 -0.7962312 -1.4110941), wk = 0.0020576 k( 113) = ( 0.1111111 -0.6285645 -0.3135765), wk = 0.0020576 k( 114) = ( 0.1111111 -0.6285645 -0.0783941), wk = 0.0020576 k( 115) = ( 0.1111111 -0.6285645 0.1567882), wk = 0.0020576 k( 116) = ( 0.1111111 -0.6285645 0.3919706), wk = 0.0020576 k( 117) = ( 0.1111111 -0.6285645 0.6271529), wk = 0.0020576 k( 118) = ( 0.1111111 -0.6285645 0.8623353), wk = 0.0020576 k( 119) = ( 0.1111111 -0.6285645 -1.7246705), wk = 0.0020576 k( 120) = ( 0.1111111 -0.6285645 -1.4894882), wk = 0.0020576 k( 121) = ( 0.1111111 -0.6285645 -1.2543058), wk = 0.0020576 k( 122) = ( 0.1111111 -0.6285645 -1.0191235), wk = 0.0020576 k( 123) = ( 0.1111111 -0.6285645 -0.7839411), wk = 0.0020576 k( 124) = ( 0.1111111 -0.6285645 -0.5487588), wk = 0.0020576 k( 125) = ( 0.1111111 -0.4608978 -0.1567882), wk = 0.0020576 k( 126) = ( 0.1111111 -0.4608978 0.0783941), wk = 0.0020576 k( 127) = ( 0.1111111 -0.4608978 0.3135765), wk = 0.0020576 k( 128) = ( 0.1111111 -0.4608978 0.5487588), wk = 0.0020576 k( 129) = ( 0.1111111 -0.4608978 0.7839411), wk = 0.0020576 k( 130) = ( 0.1111111 -0.4608978 1.0191235), wk = 0.0020576 k( 131) = ( 0.1111111 -0.4608978 -1.5678823), wk = 0.0020576 k( 132) = ( 0.1111111 -0.4608978 -1.3326999), wk = 0.0020576 k( 133) = ( 0.1111111 -0.4608978 -1.0975176), wk = 0.0020576 k( 134) = ( 0.1111111 -0.4608978 -0.8623353), wk = 0.0020576 k( 135) = ( 0.1111111 -0.4608978 -0.6271529), wk = 0.0020576 k( 136) = ( 0.1111111 -0.4608978 -0.3919706), wk = 0.0020576 k( 137) = ( 0.1111111 -0.2932312 -0.0000000), wk = 0.0020576 k( 138) = ( 0.1111111 -0.2932312 0.2351823), wk = 0.0041152 k( 139) = ( 0.1111111 -0.2932312 0.4703647), wk = 0.0041152 k( 140) = ( 0.1111111 -0.2932312 0.7055470), wk = 0.0041152 k( 141) = ( 0.1111111 -0.2932312 0.9407294), wk = 0.0041152 k( 142) = ( 0.1111111 -0.2932312 1.1759117), wk = 0.0041152 k( 143) = ( 0.1111111 -0.2932312 -1.4110941), wk = 0.0020576 k( 144) = ( 0.2222222 -0.2511290 0.3135765), wk = 0.0020576 k( 145) = ( 0.2222222 -0.2511290 0.5487588), wk = 0.0020576 k( 146) = ( 0.2222222 -0.2511290 0.7839411), wk = 0.0020576 k( 147) = ( 0.2222222 -0.2511290 1.0191235), wk = 0.0020576 k( 148) = ( 0.2222222 -0.2511290 1.2543058), wk = 0.0020576 k( 149) = ( 0.2222222 -0.2511290 1.4894882), wk = 0.0020576 k( 150) = ( 0.2222222 -0.2511290 -1.0975176), wk = 0.0020576 k( 151) = ( 0.2222222 -0.2511290 -0.8623353), wk = 0.0020576 k( 152) = ( 0.2222222 -0.2511290 -0.6271529), wk = 0.0020576 k( 153) = ( 0.2222222 -0.2511290 -0.3919706), wk = 0.0020576 k( 154) = ( 0.2222222 -0.2511290 -0.1567882), wk = 0.0020576 k( 155) = ( 0.2222222 -0.2511290 0.0783941), wk = 0.0020576 k( 156) = ( 0.2222222 -0.0834623 0.4703647), wk = 0.0041152 k( 157) = ( 0.2222222 -0.0834623 0.7055470), wk = 0.0041152 k( 158) = ( 0.2222222 -0.0834623 0.9407294), wk = 0.0041152 k( 159) = ( 0.2222222 -0.0834623 1.1759117), wk = 0.0041152 k( 160) = ( 0.2222222 -0.0834623 1.4110941), wk = 0.0020576 k( 161) = ( 0.2222222 -0.0834623 -0.2351823), wk = 0.0041152 k( 162) = ( 0.2222222 -0.0834623 -0.0000000), wk = 0.0020576 k( 163) = ( 0.2222222 0.0842044 0.6271529), wk = 0.0020576 k( 164) = ( 0.2222222 0.0842044 0.8623353), wk = 0.0020576 k( 165) = ( 0.2222222 0.0842044 1.0975176), wk = 0.0020576 k( 166) = ( 0.2222222 0.0842044 1.3326999), wk = 0.0020576 k( 167) = ( 0.2222222 0.0842044 1.5678823), wk = 0.0020576 k( 168) = ( 0.2222222 0.0842044 1.8030646), wk = 0.0020576 k( 169) = ( 0.2222222 0.0842044 -0.7839411), wk = 0.0020576 k( 170) = ( 0.2222222 0.0842044 -0.5487588), wk = 0.0020576 k( 171) = ( 0.2222222 0.0842044 -0.3135765), wk = 0.0020576 k( 172) = ( 0.2222222 0.0842044 -0.0783941), wk = 0.0020576 k( 173) = ( 0.2222222 0.0842044 0.1567882), wk = 0.0020576 k( 174) = ( 0.2222222 0.0842044 0.3919706), wk = 0.0020576 k( 175) = ( 0.2222222 0.2518711 0.7839411), wk = 0.0020576 k( 176) = ( 0.2222222 0.2518711 1.0191235), wk = 0.0020576 k( 177) = ( 0.2222222 0.2518711 1.2543058), wk = 0.0020576 k( 178) = ( 0.2222222 0.2518711 1.4894882), wk = 0.0020576 k( 179) = ( 0.2222222 0.2518711 1.7246705), wk = 0.0020576 k( 180) = ( 0.2222222 0.2518711 1.9598528), wk = 0.0020576 k( 181) = ( 0.2222222 0.2518711 -0.6271529), wk = 0.0020576 k( 182) = ( 0.2222222 0.2518711 -0.3919706), wk = 0.0020576 k( 183) = ( 0.2222222 0.2518711 -0.1567882), wk = 0.0020576 k( 184) = ( 0.2222222 0.2518711 0.0783941), wk = 0.0020576 k( 185) = ( 0.2222222 0.2518711 0.3135765), wk = 0.0020576 k( 186) = ( 0.2222222 0.2518711 0.5487588), wk = 0.0020576 k( 187) = ( 0.2222222 0.4195378 0.9407294), wk = 0.0041152 k( 188) = ( 0.2222222 0.4195378 1.1759117), wk = 0.0041152 k( 189) = ( 0.2222222 0.4195378 1.4110941), wk = 0.0020576 k( 190) = ( 0.2222222 0.4195378 2.1166411), wk = 0.0041152 k( 191) = ( 0.2222222 0.4195378 -0.4703647), wk = 0.0041152 k( 192) = ( 0.2222222 0.4195378 -0.2351823), wk = 0.0041152 k( 193) = ( 0.2222222 0.4195378 -0.0000000), wk = 0.0020576 k( 194) = ( 0.2222222 -0.9217957 -0.3135765), wk = 0.0020576 k( 195) = ( 0.2222222 -0.9217957 -0.0783941), wk = 0.0020576 k( 196) = ( 0.2222222 -0.9217957 0.1567882), wk = 0.0020576 k( 197) = ( 0.2222222 -0.9217957 0.3919706), wk = 0.0020576 k( 198) = ( 0.2222222 -0.9217957 0.6271529), wk = 0.0020576 k( 199) = ( 0.2222222 -0.9217957 0.8623353), wk = 0.0020576 k( 200) = ( 0.2222222 -0.9217957 -1.7246705), wk = 0.0020576 k( 201) = ( 0.2222222 -0.9217957 -1.4894882), wk = 0.0020576 k( 202) = ( 0.2222222 -0.9217957 -1.2543058), wk = 0.0020576 k( 203) = ( 0.2222222 -0.9217957 -1.0191235), wk = 0.0020576 k( 204) = ( 0.2222222 -0.9217957 -0.7839411), wk = 0.0020576 k( 205) = ( 0.2222222 -0.9217957 -0.5487588), wk = 0.0020576 k( 206) = ( 0.2222222 -0.7541290 -0.1567882), wk = 0.0020576 k( 207) = ( 0.2222222 -0.7541290 0.0783941), wk = 0.0020576 k( 208) = ( 0.2222222 -0.7541290 0.3135765), wk = 0.0020576 k( 209) = ( 0.2222222 -0.7541290 0.5487588), wk = 0.0020576 k( 210) = ( 0.2222222 -0.7541290 0.7839411), wk = 0.0020576 k( 211) = ( 0.2222222 -0.7541290 1.0191235), wk = 0.0020576 k( 212) = ( 0.2222222 -0.7541290 -1.5678823), wk = 0.0020576 k( 213) = ( 0.2222222 -0.7541290 -1.3326999), wk = 0.0020576 k( 214) = ( 0.2222222 -0.7541290 -1.0975176), wk = 0.0020576 k( 215) = ( 0.2222222 -0.7541290 -0.8623353), wk = 0.0020576 k( 216) = ( 0.2222222 -0.7541290 -0.6271529), wk = 0.0020576 k( 217) = ( 0.2222222 -0.7541290 -0.3919706), wk = 0.0020576 k( 218) = ( 0.2222222 -0.5864623 -0.0000000), wk = 0.0020576 k( 219) = ( 0.2222222 -0.5864623 0.2351823), wk = 0.0041152 k( 220) = ( 0.2222222 -0.5864623 0.4703647), wk = 0.0041152 k( 221) = ( 0.2222222 -0.5864623 0.7055470), wk = 0.0041152 k( 222) = ( 0.2222222 -0.5864623 0.9407294), wk = 0.0041152 k( 223) = ( 0.2222222 -0.5864623 1.1759117), wk = 0.0041152 k( 224) = ( 0.2222222 -0.5864623 -1.4110941), wk = 0.0020576 k( 225) = ( 0.2222222 -0.4187956 0.1567882), wk = 0.0020576 k( 226) = ( 0.2222222 -0.4187956 0.3919706), wk = 0.0020576 k( 227) = ( 0.2222222 -0.4187956 0.6271529), wk = 0.0020576 k( 228) = ( 0.2222222 -0.4187956 0.8623353), wk = 0.0020576 k( 229) = ( 0.2222222 -0.4187956 1.0975176), wk = 0.0020576 k( 230) = ( 0.2222222 -0.4187956 1.3326999), wk = 0.0020576 k( 231) = ( 0.2222222 -0.4187956 -1.2543058), wk = 0.0020576 k( 232) = ( 0.2222222 -0.4187956 -1.0191235), wk = 0.0020576 k( 233) = ( 0.2222222 -0.4187956 -0.7839411), wk = 0.0020576 k( 234) = ( 0.2222222 -0.4187956 -0.5487588), wk = 0.0020576 k( 235) = ( 0.2222222 -0.4187956 -0.3135765), wk = 0.0020576 k( 236) = ( 0.2222222 -0.4187956 -0.0783941), wk = 0.0020576 k( 237) = ( 0.3333333 -0.3766934 0.4703647), wk = 0.0041152 k( 238) = ( 0.3333333 -0.3766934 0.7055470), wk = 0.0041152 k( 239) = ( 0.3333333 -0.3766934 0.9407294), wk = 0.0041152 k( 240) = ( 0.3333333 -0.3766934 1.1759117), wk = 0.0041152 k( 241) = ( 0.3333333 -0.3766934 1.4110941), wk = 0.0020576 k( 242) = ( 0.3333333 -0.3766934 -0.2351823), wk = 0.0041152 k( 243) = ( 0.3333333 -0.3766934 -0.0000000), wk = 0.0020576 k( 244) = ( 0.3333333 -0.2090267 0.6271529), wk = 0.0020576 k( 245) = ( 0.3333333 -0.2090267 0.8623353), wk = 0.0020576 k( 246) = ( 0.3333333 -0.2090267 1.0975176), wk = 0.0020576 k( 247) = ( 0.3333333 -0.2090267 1.3326999), wk = 0.0020576 k( 248) = ( 0.3333333 -0.2090267 1.5678823), wk = 0.0020576 k( 249) = ( 0.3333333 -0.2090267 1.8030646), wk = 0.0020576 k( 250) = ( 0.3333333 -0.2090267 -0.7839411), wk = 0.0020576 k( 251) = ( 0.3333333 -0.2090267 -0.5487588), wk = 0.0020576 k( 252) = ( 0.3333333 -0.2090267 -0.3135765), wk = 0.0020576 k( 253) = ( 0.3333333 -0.2090267 -0.0783941), wk = 0.0020576 k( 254) = ( 0.3333333 -0.2090267 0.1567882), wk = 0.0020576 k( 255) = ( 0.3333333 -0.2090267 0.3919706), wk = 0.0020576 k( 256) = ( 0.3333333 -0.0413601 0.7839411), wk = 0.0020576 k( 257) = ( 0.3333333 -0.0413601 1.0191235), wk = 0.0020576 k( 258) = ( 0.3333333 -0.0413601 1.2543058), wk = 0.0020576 k( 259) = ( 0.3333333 -0.0413601 1.4894882), wk = 0.0020576 k( 260) = ( 0.3333333 -0.0413601 1.7246705), wk = 0.0020576 k( 261) = ( 0.3333333 -0.0413601 1.9598528), wk = 0.0020576 k( 262) = ( 0.3333333 -0.0413601 -0.6271529), wk = 0.0020576 k( 263) = ( 0.3333333 -0.0413601 -0.3919706), wk = 0.0020576 k( 264) = ( 0.3333333 -0.0413601 -0.1567882), wk = 0.0020576 k( 265) = ( 0.3333333 -0.0413601 0.0783941), wk = 0.0020576 k( 266) = ( 0.3333333 -0.0413601 0.3135765), wk = 0.0020576 k( 267) = ( 0.3333333 -0.0413601 0.5487588), wk = 0.0020576 k( 268) = ( 0.3333333 0.1263066 0.9407294), wk = 0.0041152 k( 269) = ( 0.3333333 0.1263066 1.1759117), wk = 0.0041152 k( 270) = ( 0.3333333 0.1263066 1.4110941), wk = 0.0020576 k( 271) = ( 0.3333333 0.1263066 2.1166411), wk = 0.0041152 k( 272) = ( 0.3333333 0.1263066 -0.4703647), wk = 0.0041152 k( 273) = ( 0.3333333 0.1263066 -0.2351823), wk = 0.0041152 k( 274) = ( 0.3333333 0.1263066 -0.0000000), wk = 0.0020576 k( 275) = ( 0.3333333 0.2939733 1.0975176), wk = 0.0020576 k( 276) = ( 0.3333333 0.2939733 1.3326999), wk = 0.0020576 k( 277) = ( 0.3333333 0.2939733 1.5678823), wk = 0.0020576 k( 278) = ( 0.3333333 0.2939733 1.8030646), wk = 0.0020576 k( 279) = ( 0.3333333 0.2939733 2.0382470), wk = 0.0020576 k( 280) = ( 0.3333333 0.2939733 2.2734293), wk = 0.0020576 k( 281) = ( 0.3333333 0.2939733 -0.3135765), wk = 0.0020576 k( 282) = ( 0.3333333 0.2939733 -0.0783941), wk = 0.0020576 k( 283) = ( 0.3333333 0.2939733 0.1567882), wk = 0.0020576 k( 284) = ( 0.3333333 0.2939733 0.3919706), wk = 0.0020576 k( 285) = ( 0.3333333 0.2939733 0.6271529), wk = 0.0020576 k( 286) = ( 0.3333333 0.2939733 0.8623353), wk = 0.0020576 k( 287) = ( 0.3333333 -1.0473602 -0.1567882), wk = 0.0020576 k( 288) = ( 0.3333333 -1.0473602 0.0783941), wk = 0.0020576 k( 289) = ( 0.3333333 -1.0473602 0.3135765), wk = 0.0020576 k( 290) = ( 0.3333333 -1.0473602 0.5487588), wk = 0.0020576 k( 291) = ( 0.3333333 -1.0473602 0.7839411), wk = 0.0020576 k( 292) = ( 0.3333333 -1.0473602 1.0191235), wk = 0.0020576 k( 293) = ( 0.3333333 -1.0473602 -1.5678823), wk = 0.0020576 k( 294) = ( 0.3333333 -1.0473602 -1.3326999), wk = 0.0020576 k( 295) = ( 0.3333333 -1.0473602 -1.0975176), wk = 0.0020576 k( 296) = ( 0.3333333 -1.0473602 -0.8623353), wk = 0.0020576 k( 297) = ( 0.3333333 -1.0473602 -0.6271529), wk = 0.0020576 k( 298) = ( 0.3333333 -1.0473602 -0.3919706), wk = 0.0020576 k( 299) = ( 0.3333333 -0.8796935 -0.0000000), wk = 0.0020576 k( 300) = ( 0.3333333 -0.8796935 0.2351823), wk = 0.0041152 k( 301) = ( 0.3333333 -0.8796935 0.4703647), wk = 0.0041152 k( 302) = ( 0.3333333 -0.8796935 0.7055470), wk = 0.0041152 k( 303) = ( 0.3333333 -0.8796935 0.9407294), wk = 0.0041152 k( 304) = ( 0.3333333 -0.8796935 1.1759117), wk = 0.0041152 k( 305) = ( 0.3333333 -0.8796935 -1.4110941), wk = 0.0020576 k( 306) = ( 0.3333333 -0.7120268 0.1567882), wk = 0.0020576 k( 307) = ( 0.3333333 -0.7120268 0.3919706), wk = 0.0020576 k( 308) = ( 0.3333333 -0.7120268 0.6271529), wk = 0.0020576 k( 309) = ( 0.3333333 -0.7120268 0.8623353), wk = 0.0020576 k( 310) = ( 0.3333333 -0.7120268 1.0975176), wk = 0.0020576 k( 311) = ( 0.3333333 -0.7120268 1.3326999), wk = 0.0020576 k( 312) = ( 0.3333333 -0.7120268 -1.2543058), wk = 0.0020576 k( 313) = ( 0.3333333 -0.7120268 -1.0191235), wk = 0.0020576 k( 314) = ( 0.3333333 -0.7120268 -0.7839411), wk = 0.0020576 k( 315) = ( 0.3333333 -0.7120268 -0.5487588), wk = 0.0020576 k( 316) = ( 0.3333333 -0.7120268 -0.3135765), wk = 0.0020576 k( 317) = ( 0.3333333 -0.7120268 -0.0783941), wk = 0.0020576 k( 318) = ( 0.3333333 -0.5443601 0.3135765), wk = 0.0020576 k( 319) = ( 0.3333333 -0.5443601 0.5487588), wk = 0.0020576 k( 320) = ( 0.3333333 -0.5443601 0.7839411), wk = 0.0020576 k( 321) = ( 0.3333333 -0.5443601 1.0191235), wk = 0.0020576 k( 322) = ( 0.3333333 -0.5443601 1.2543058), wk = 0.0020576 k( 323) = ( 0.3333333 -0.5443601 1.4894882), wk = 0.0020576 k( 324) = ( 0.3333333 -0.5443601 -1.0975176), wk = 0.0020576 k( 325) = ( 0.3333333 -0.5443601 -0.8623353), wk = 0.0020576 k( 326) = ( 0.3333333 -0.5443601 -0.6271529), wk = 0.0020576 k( 327) = ( 0.3333333 -0.5443601 -0.3919706), wk = 0.0020576 k( 328) = ( 0.3333333 -0.5443601 -0.1567882), wk = 0.0020576 k( 329) = ( 0.3333333 -0.5443601 0.0783941), wk = 0.0020576 k( 330) = ( 0.4444444 -0.5022579 0.6271529), wk = 0.0020576 k( 331) = ( 0.4444444 -0.5022579 0.8623353), wk = 0.0020576 k( 332) = ( 0.4444444 -0.5022579 1.0975176), wk = 0.0020576 k( 333) = ( 0.4444444 -0.5022579 1.3326999), wk = 0.0020576 k( 334) = ( 0.4444444 -0.5022579 1.5678823), wk = 0.0020576 k( 335) = ( 0.4444444 -0.5022579 1.8030646), wk = 0.0020576 k( 336) = ( 0.4444444 -0.5022579 -0.7839411), wk = 0.0020576 k( 337) = ( 0.4444444 -0.5022579 -0.5487588), wk = 0.0020576 k( 338) = ( 0.4444444 -0.5022579 -0.3135765), wk = 0.0020576 k( 339) = ( 0.4444444 -0.5022579 -0.0783941), wk = 0.0020576 k( 340) = ( 0.4444444 -0.5022579 0.1567882), wk = 0.0020576 k( 341) = ( 0.4444444 -0.5022579 0.3919706), wk = 0.0020576 k( 342) = ( 0.4444444 -0.3345912 0.7839411), wk = 0.0020576 k( 343) = ( 0.4444444 -0.3345912 1.0191235), wk = 0.0020576 k( 344) = ( 0.4444444 -0.3345912 1.2543058), wk = 0.0020576 k( 345) = ( 0.4444444 -0.3345912 1.4894882), wk = 0.0020576 k( 346) = ( 0.4444444 -0.3345912 1.7246705), wk = 0.0020576 k( 347) = ( 0.4444444 -0.3345912 1.9598528), wk = 0.0020576 k( 348) = ( 0.4444444 -0.3345912 -0.6271529), wk = 0.0020576 k( 349) = ( 0.4444444 -0.3345912 -0.3919706), wk = 0.0020576 k( 350) = ( 0.4444444 -0.3345912 -0.1567882), wk = 0.0020576 k( 351) = ( 0.4444444 -0.3345912 0.0783941), wk = 0.0020576 k( 352) = ( 0.4444444 -0.3345912 0.3135765), wk = 0.0020576 k( 353) = ( 0.4444444 -0.3345912 0.5487588), wk = 0.0020576 k( 354) = ( 0.4444444 -0.1669245 0.9407294), wk = 0.0041152 k( 355) = ( 0.4444444 -0.1669245 1.1759117), wk = 0.0041152 k( 356) = ( 0.4444444 -0.1669245 1.4110941), wk = 0.0020576 k( 357) = ( 0.4444444 -0.1669245 2.1166411), wk = 0.0041152 k( 358) = ( 0.4444444 -0.1669245 -0.4703647), wk = 0.0041152 k( 359) = ( 0.4444444 -0.1669245 -0.2351823), wk = 0.0041152 k( 360) = ( 0.4444444 -0.1669245 -0.0000000), wk = 0.0020576 k( 361) = ( 0.4444444 0.0007421 1.0975176), wk = 0.0020576 k( 362) = ( 0.4444444 0.0007421 1.3326999), wk = 0.0020576 k( 363) = ( 0.4444444 0.0007421 1.5678823), wk = 0.0020576 k( 364) = ( 0.4444444 0.0007421 1.8030646), wk = 0.0020576 k( 365) = ( 0.4444444 0.0007421 2.0382470), wk = 0.0020576 k( 366) = ( 0.4444444 0.0007421 2.2734293), wk = 0.0020576 k( 367) = ( 0.4444444 0.0007421 -0.3135765), wk = 0.0020576 k( 368) = ( 0.4444444 0.0007421 -0.0783941), wk = 0.0020576 k( 369) = ( 0.4444444 0.0007421 0.1567882), wk = 0.0020576 k( 370) = ( 0.4444444 0.0007421 0.3919706), wk = 0.0020576 k( 371) = ( 0.4444444 0.0007421 0.6271529), wk = 0.0020576 k( 372) = ( 0.4444444 0.0007421 0.8623353), wk = 0.0020576 k( 373) = ( 0.4444444 0.1684088 1.2543058), wk = 0.0020576 k( 374) = ( 0.4444444 0.1684088 1.4894882), wk = 0.0020576 k( 375) = ( 0.4444444 0.1684088 1.7246705), wk = 0.0020576 k( 376) = ( 0.4444444 0.1684088 1.9598528), wk = 0.0020576 k( 377) = ( 0.4444444 0.1684088 2.1950352), wk = 0.0020576 k( 378) = ( 0.4444444 0.1684088 2.4302175), wk = 0.0020576 k( 379) = ( 0.4444444 0.1684088 -0.1567882), wk = 0.0020576 k( 380) = ( 0.4444444 0.1684088 0.0783941), wk = 0.0020576 k( 381) = ( 0.4444444 0.1684088 0.3135765), wk = 0.0020576 k( 382) = ( 0.4444444 0.1684088 0.5487588), wk = 0.0020576 k( 383) = ( 0.4444444 0.1684088 0.7839411), wk = 0.0020576 k( 384) = ( 0.4444444 0.1684088 1.0191235), wk = 0.0020576 k( 385) = ( 0.4444444 -1.1729246 -0.0000000), wk = 0.0020576 k( 386) = ( 0.4444444 -1.1729246 0.2351823), wk = 0.0041152 k( 387) = ( 0.4444444 -1.1729246 0.4703647), wk = 0.0041152 k( 388) = ( 0.4444444 -1.1729246 0.7055470), wk = 0.0041152 k( 389) = ( 0.4444444 -1.1729246 0.9407294), wk = 0.0041152 k( 390) = ( 0.4444444 -1.1729246 1.1759117), wk = 0.0041152 k( 391) = ( 0.4444444 -1.1729246 -1.4110941), wk = 0.0020576 k( 392) = ( 0.4444444 -1.0052580 0.1567882), wk = 0.0020576 k( 393) = ( 0.4444444 -1.0052580 0.3919706), wk = 0.0020576 k( 394) = ( 0.4444444 -1.0052580 0.6271529), wk = 0.0020576 k( 395) = ( 0.4444444 -1.0052580 0.8623353), wk = 0.0020576 k( 396) = ( 0.4444444 -1.0052580 1.0975176), wk = 0.0020576 k( 397) = ( 0.4444444 -1.0052580 1.3326999), wk = 0.0020576 k( 398) = ( 0.4444444 -1.0052580 -1.2543058), wk = 0.0020576 k( 399) = ( 0.4444444 -1.0052580 -1.0191235), wk = 0.0020576 k( 400) = ( 0.4444444 -1.0052580 -0.7839411), wk = 0.0020576 k( 401) = ( 0.4444444 -1.0052580 -0.5487588), wk = 0.0020576 k( 402) = ( 0.4444444 -1.0052580 -0.3135765), wk = 0.0020576 k( 403) = ( 0.4444444 -1.0052580 -0.0783941), wk = 0.0020576 k( 404) = ( 0.4444444 -0.8375913 0.3135765), wk = 0.0020576 k( 405) = ( 0.4444444 -0.8375913 0.5487588), wk = 0.0020576 k( 406) = ( 0.4444444 -0.8375913 0.7839411), wk = 0.0020576 k( 407) = ( 0.4444444 -0.8375913 1.0191235), wk = 0.0020576 k( 408) = ( 0.4444444 -0.8375913 1.2543058), wk = 0.0020576 k( 409) = ( 0.4444444 -0.8375913 1.4894882), wk = 0.0020576 k( 410) = ( 0.4444444 -0.8375913 -1.0975176), wk = 0.0020576 k( 411) = ( 0.4444444 -0.8375913 -0.8623353), wk = 0.0020576 k( 412) = ( 0.4444444 -0.8375913 -0.6271529), wk = 0.0020576 k( 413) = ( 0.4444444 -0.8375913 -0.3919706), wk = 0.0020576 k( 414) = ( 0.4444444 -0.8375913 -0.1567882), wk = 0.0020576 k( 415) = ( 0.4444444 -0.8375913 0.0783941), wk = 0.0020576 k( 416) = ( 0.4444444 -0.6699246 0.4703647), wk = 0.0041152 k( 417) = ( 0.4444444 -0.6699246 0.7055470), wk = 0.0041152 k( 418) = ( 0.4444444 -0.6699246 0.9407294), wk = 0.0041152 k( 419) = ( 0.4444444 -0.6699246 1.1759117), wk = 0.0041152 k( 420) = ( 0.4444444 -0.6699246 1.4110941), wk = 0.0020576 k( 421) = ( 0.4444444 -0.6699246 -0.2351823), wk = 0.0041152 k( 422) = ( 0.4444444 -0.6699246 -0.0000000), wk = 0.0020576 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010288 k( 2) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0020576 k( 3) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0020576 k( 4) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0020576 k( 5) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0020576 k( 6) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0020576 k( 7) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0010288 k( 8) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0020576 k( 9) = ( 0.0000000 0.1111111 0.0833333), wk = 0.0020576 k( 10) = ( 0.0000000 0.1111111 0.1666667), wk = 0.0020576 k( 11) = ( 0.0000000 0.1111111 0.2500000), wk = 0.0020576 k( 12) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0020576 k( 13) = ( 0.0000000 0.1111111 0.4166667), wk = 0.0020576 k( 14) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0020576 k( 15) = ( 0.0000000 0.1111111 -0.4166667), wk = 0.0020576 k( 16) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0020576 k( 17) = ( 0.0000000 0.1111111 -0.2500000), wk = 0.0020576 k( 18) = ( 0.0000000 0.1111111 -0.1666667), wk = 0.0020576 k( 19) = ( 0.0000000 0.1111111 -0.0833333), wk = 0.0020576 k( 20) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0020576 k( 21) = ( 0.0000000 0.2222222 0.0833333), wk = 0.0020576 k( 22) = ( 0.0000000 0.2222222 0.1666667), wk = 0.0020576 k( 23) = ( 0.0000000 0.2222222 0.2500000), wk = 0.0020576 k( 24) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0020576 k( 25) = ( 0.0000000 0.2222222 0.4166667), wk = 0.0020576 k( 26) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0020576 k( 27) = ( 0.0000000 0.2222222 -0.4166667), wk = 0.0020576 k( 28) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0020576 k( 29) = ( 0.0000000 0.2222222 -0.2500000), wk = 0.0020576 k( 30) = ( 0.0000000 0.2222222 -0.1666667), wk = 0.0020576 k( 31) = ( 0.0000000 0.2222222 -0.0833333), wk = 0.0020576 k( 32) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0041152 k( 33) = ( 0.0000000 0.3333333 0.0833333), wk = 0.0041152 k( 34) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0041152 k( 35) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0041152 k( 36) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0020576 k( 37) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0041152 k( 38) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0020576 k( 39) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0020576 k( 40) = ( 0.0000000 0.4444444 0.0833333), wk = 0.0020576 k( 41) = ( 0.0000000 0.4444444 0.1666667), wk = 0.0020576 k( 42) = ( 0.0000000 0.4444444 0.2500000), wk = 0.0020576 k( 43) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0020576 k( 44) = ( 0.0000000 0.4444444 0.4166667), wk = 0.0020576 k( 45) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0020576 k( 46) = ( 0.0000000 0.4444444 -0.4166667), wk = 0.0020576 k( 47) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0020576 k( 48) = ( 0.0000000 0.4444444 -0.2500000), wk = 0.0020576 k( 49) = ( 0.0000000 0.4444444 -0.1666667), wk = 0.0020576 k( 50) = ( 0.0000000 0.4444444 -0.0833333), wk = 0.0020576 k( 51) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0020576 k( 52) = ( 0.1111111 0.0000000 0.0833333), wk = 0.0020576 k( 53) = ( 0.1111111 0.0000000 0.1666667), wk = 0.0020576 k( 54) = ( 0.1111111 0.0000000 0.2500000), wk = 0.0020576 k( 55) = ( 0.1111111 0.0000000 0.3333333), wk = 0.0020576 k( 56) = ( 0.1111111 0.0000000 0.4166667), wk = 0.0020576 k( 57) = ( 0.1111111 0.0000000 -0.5000000), wk = 0.0020576 k( 58) = ( 0.1111111 0.0000000 -0.4166667), wk = 0.0020576 k( 59) = ( 0.1111111 0.0000000 -0.3333333), wk = 0.0020576 k( 60) = ( 0.1111111 0.0000000 -0.2500000), wk = 0.0020576 k( 61) = ( 0.1111111 0.0000000 -0.1666667), wk = 0.0020576 k( 62) = ( 0.1111111 0.0000000 -0.0833333), wk = 0.0020576 k( 63) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0020576 k( 64) = ( 0.1111111 0.1111111 0.0833333), wk = 0.0020576 k( 65) = ( 0.1111111 0.1111111 0.1666667), wk = 0.0020576 k( 66) = ( 0.1111111 0.1111111 0.2500000), wk = 0.0020576 k( 67) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0020576 k( 68) = ( 0.1111111 0.1111111 0.4166667), wk = 0.0020576 k( 69) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0020576 k( 70) = ( 0.1111111 0.1111111 -0.4166667), wk = 0.0020576 k( 71) = ( 0.1111111 0.1111111 -0.3333333), wk = 0.0020576 k( 72) = ( 0.1111111 0.1111111 -0.2500000), wk = 0.0020576 k( 73) = ( 0.1111111 0.1111111 -0.1666667), wk = 0.0020576 k( 74) = ( 0.1111111 0.1111111 -0.0833333), wk = 0.0020576 k( 75) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0041152 k( 76) = ( 0.1111111 0.2222222 0.0833333), wk = 0.0041152 k( 77) = ( 0.1111111 0.2222222 0.1666667), wk = 0.0041152 k( 78) = ( 0.1111111 0.2222222 0.2500000), wk = 0.0041152 k( 79) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0020576 k( 80) = ( 0.1111111 0.2222222 -0.2500000), wk = 0.0041152 k( 81) = ( 0.1111111 0.2222222 -0.1666667), wk = 0.0020576 k( 82) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0020576 k( 83) = ( 0.1111111 0.3333333 0.0833333), wk = 0.0020576 k( 84) = ( 0.1111111 0.3333333 0.1666667), wk = 0.0020576 k( 85) = ( 0.1111111 0.3333333 0.2500000), wk = 0.0020576 k( 86) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0020576 k( 87) = ( 0.1111111 0.3333333 0.4166667), wk = 0.0020576 k( 88) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0020576 k( 89) = ( 0.1111111 0.3333333 -0.4166667), wk = 0.0020576 k( 90) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0020576 k( 91) = ( 0.1111111 0.3333333 -0.2500000), wk = 0.0020576 k( 92) = ( 0.1111111 0.3333333 -0.1666667), wk = 0.0020576 k( 93) = ( 0.1111111 0.3333333 -0.0833333), wk = 0.0020576 k( 94) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0020576 k( 95) = ( 0.1111111 0.4444444 0.0833333), wk = 0.0020576 k( 96) = ( 0.1111111 0.4444444 0.1666667), wk = 0.0020576 k( 97) = ( 0.1111111 0.4444444 0.2500000), wk = 0.0020576 k( 98) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0020576 k( 99) = ( 0.1111111 0.4444444 0.4166667), wk = 0.0020576 k( 100) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0020576 k( 101) = ( 0.1111111 0.4444444 -0.4166667), wk = 0.0020576 k( 102) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0020576 k( 103) = ( 0.1111111 0.4444444 -0.2500000), wk = 0.0020576 k( 104) = ( 0.1111111 0.4444444 -0.1666667), wk = 0.0020576 k( 105) = ( 0.1111111 0.4444444 -0.0833333), wk = 0.0020576 k( 106) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0041152 k( 107) = ( 0.1111111 -0.4444444 0.0833333), wk = 0.0041152 k( 108) = ( 0.1111111 -0.4444444 0.1666667), wk = 0.0020576 k( 109) = ( 0.1111111 -0.4444444 0.4166667), wk = 0.0041152 k( 110) = ( 0.1111111 -0.4444444 -0.5000000), wk = 0.0041152 k( 111) = ( 0.1111111 -0.4444444 -0.4166667), wk = 0.0041152 k( 112) = ( 0.1111111 -0.4444444 -0.3333333), wk = 0.0020576 k( 113) = ( 0.1111111 -0.3333333 -0.0000000), wk = 0.0020576 k( 114) = ( 0.1111111 -0.3333333 0.0833333), wk = 0.0020576 k( 115) = ( 0.1111111 -0.3333333 0.1666667), wk = 0.0020576 k( 116) = ( 0.1111111 -0.3333333 0.2500000), wk = 0.0020576 k( 117) = ( 0.1111111 -0.3333333 0.3333333), wk = 0.0020576 k( 118) = ( 0.1111111 -0.3333333 0.4166667), wk = 0.0020576 k( 119) = ( 0.1111111 -0.3333333 -0.5000000), wk = 0.0020576 k( 120) = ( 0.1111111 -0.3333333 -0.4166667), wk = 0.0020576 k( 121) = ( 0.1111111 -0.3333333 -0.3333333), wk = 0.0020576 k( 122) = ( 0.1111111 -0.3333333 -0.2500000), wk = 0.0020576 k( 123) = ( 0.1111111 -0.3333333 -0.1666667), wk = 0.0020576 k( 124) = ( 0.1111111 -0.3333333 -0.0833333), wk = 0.0020576 k( 125) = ( 0.1111111 -0.2222222 0.0000000), wk = 0.0020576 k( 126) = ( 0.1111111 -0.2222222 0.0833333), wk = 0.0020576 k( 127) = ( 0.1111111 -0.2222222 0.1666667), wk = 0.0020576 k( 128) = ( 0.1111111 -0.2222222 0.2500000), wk = 0.0020576 k( 129) = ( 0.1111111 -0.2222222 0.3333333), wk = 0.0020576 k( 130) = ( 0.1111111 -0.2222222 0.4166667), wk = 0.0020576 k( 131) = ( 0.1111111 -0.2222222 -0.5000000), wk = 0.0020576 k( 132) = ( 0.1111111 -0.2222222 -0.4166667), wk = 0.0020576 k( 133) = ( 0.1111111 -0.2222222 -0.3333333), wk = 0.0020576 k( 134) = ( 0.1111111 -0.2222222 -0.2500000), wk = 0.0020576 k( 135) = ( 0.1111111 -0.2222222 -0.1666667), wk = 0.0020576 k( 136) = ( 0.1111111 -0.2222222 -0.0833333), wk = 0.0020576 k( 137) = ( 0.1111111 -0.1111111 0.0000000), wk = 0.0020576 k( 138) = ( 0.1111111 -0.1111111 0.0833333), wk = 0.0041152 k( 139) = ( 0.1111111 -0.1111111 0.1666667), wk = 0.0041152 k( 140) = ( 0.1111111 -0.1111111 0.2500000), wk = 0.0041152 k( 141) = ( 0.1111111 -0.1111111 0.3333333), wk = 0.0041152 k( 142) = ( 0.1111111 -0.1111111 0.4166667), wk = 0.0041152 k( 143) = ( 0.1111111 -0.1111111 -0.5000000), wk = 0.0020576 k( 144) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0020576 k( 145) = ( 0.2222222 0.0000000 0.0833333), wk = 0.0020576 k( 146) = ( 0.2222222 0.0000000 0.1666667), wk = 0.0020576 k( 147) = ( 0.2222222 0.0000000 0.2500000), wk = 0.0020576 k( 148) = ( 0.2222222 0.0000000 0.3333333), wk = 0.0020576 k( 149) = ( 0.2222222 0.0000000 0.4166667), wk = 0.0020576 k( 150) = ( 0.2222222 0.0000000 -0.5000000), wk = 0.0020576 k( 151) = ( 0.2222222 0.0000000 -0.4166667), wk = 0.0020576 k( 152) = ( 0.2222222 0.0000000 -0.3333333), wk = 0.0020576 k( 153) = ( 0.2222222 0.0000000 -0.2500000), wk = 0.0020576 k( 154) = ( 0.2222222 0.0000000 -0.1666667), wk = 0.0020576 k( 155) = ( 0.2222222 0.0000000 -0.0833333), wk = 0.0020576 k( 156) = ( 0.2222222 0.1111111 0.0000000), wk = 0.0041152 k( 157) = ( 0.2222222 0.1111111 0.0833333), wk = 0.0041152 k( 158) = ( 0.2222222 0.1111111 0.1666667), wk = 0.0041152 k( 159) = ( 0.2222222 0.1111111 0.2500000), wk = 0.0041152 k( 160) = ( 0.2222222 0.1111111 0.3333333), wk = 0.0020576 k( 161) = ( 0.2222222 0.1111111 -0.2500000), wk = 0.0041152 k( 162) = ( 0.2222222 0.1111111 -0.1666667), wk = 0.0020576 k( 163) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0020576 k( 164) = ( 0.2222222 0.2222222 0.0833333), wk = 0.0020576 k( 165) = ( 0.2222222 0.2222222 0.1666667), wk = 0.0020576 k( 166) = ( 0.2222222 0.2222222 0.2500000), wk = 0.0020576 k( 167) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0020576 k( 168) = ( 0.2222222 0.2222222 0.4166667), wk = 0.0020576 k( 169) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0020576 k( 170) = ( 0.2222222 0.2222222 -0.4166667), wk = 0.0020576 k( 171) = ( 0.2222222 0.2222222 -0.3333333), wk = 0.0020576 k( 172) = ( 0.2222222 0.2222222 -0.2500000), wk = 0.0020576 k( 173) = ( 0.2222222 0.2222222 -0.1666667), wk = 0.0020576 k( 174) = ( 0.2222222 0.2222222 -0.0833333), wk = 0.0020576 k( 175) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0020576 k( 176) = ( 0.2222222 0.3333333 0.0833333), wk = 0.0020576 k( 177) = ( 0.2222222 0.3333333 0.1666667), wk = 0.0020576 k( 178) = ( 0.2222222 0.3333333 0.2500000), wk = 0.0020576 k( 179) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0020576 k( 180) = ( 0.2222222 0.3333333 0.4166667), wk = 0.0020576 k( 181) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0020576 k( 182) = ( 0.2222222 0.3333333 -0.4166667), wk = 0.0020576 k( 183) = ( 0.2222222 0.3333333 -0.3333333), wk = 0.0020576 k( 184) = ( 0.2222222 0.3333333 -0.2500000), wk = 0.0020576 k( 185) = ( 0.2222222 0.3333333 -0.1666667), wk = 0.0020576 k( 186) = ( 0.2222222 0.3333333 -0.0833333), wk = 0.0020576 k( 187) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0041152 k( 188) = ( 0.2222222 0.4444444 0.0833333), wk = 0.0041152 k( 189) = ( 0.2222222 0.4444444 0.1666667), wk = 0.0020576 k( 190) = ( 0.2222222 0.4444444 0.4166667), wk = 0.0041152 k( 191) = ( 0.2222222 0.4444444 -0.5000000), wk = 0.0041152 k( 192) = ( 0.2222222 0.4444444 -0.4166667), wk = 0.0041152 k( 193) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0020576 k( 194) = ( 0.2222222 -0.4444444 0.0000000), wk = 0.0020576 k( 195) = ( 0.2222222 -0.4444444 0.0833333), wk = 0.0020576 k( 196) = ( 0.2222222 -0.4444444 0.1666667), wk = 0.0020576 k( 197) = ( 0.2222222 -0.4444444 0.2500000), wk = 0.0020576 k( 198) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0020576 k( 199) = ( 0.2222222 -0.4444444 0.4166667), wk = 0.0020576 k( 200) = ( 0.2222222 -0.4444444 -0.5000000), wk = 0.0020576 k( 201) = ( 0.2222222 -0.4444444 -0.4166667), wk = 0.0020576 k( 202) = ( 0.2222222 -0.4444444 -0.3333333), wk = 0.0020576 k( 203) = ( 0.2222222 -0.4444444 -0.2500000), wk = 0.0020576 k( 204) = ( 0.2222222 -0.4444444 -0.1666667), wk = 0.0020576 k( 205) = ( 0.2222222 -0.4444444 -0.0833333), wk = 0.0020576 k( 206) = ( 0.2222222 -0.3333333 -0.0000000), wk = 0.0020576 k( 207) = ( 0.2222222 -0.3333333 0.0833333), wk = 0.0020576 k( 208) = ( 0.2222222 -0.3333333 0.1666667), wk = 0.0020576 k( 209) = ( 0.2222222 -0.3333333 0.2500000), wk = 0.0020576 k( 210) = ( 0.2222222 -0.3333333 0.3333333), wk = 0.0020576 k( 211) = ( 0.2222222 -0.3333333 0.4166667), wk = 0.0020576 k( 212) = ( 0.2222222 -0.3333333 -0.5000000), wk = 0.0020576 k( 213) = ( 0.2222222 -0.3333333 -0.4166667), wk = 0.0020576 k( 214) = ( 0.2222222 -0.3333333 -0.3333333), wk = 0.0020576 k( 215) = ( 0.2222222 -0.3333333 -0.2500000), wk = 0.0020576 k( 216) = ( 0.2222222 -0.3333333 -0.1666667), wk = 0.0020576 k( 217) = ( 0.2222222 -0.3333333 -0.0833333), wk = 0.0020576 k( 218) = ( 0.2222222 -0.2222222 0.0000000), wk = 0.0020576 k( 219) = ( 0.2222222 -0.2222222 0.0833333), wk = 0.0041152 k( 220) = ( 0.2222222 -0.2222222 0.1666667), wk = 0.0041152 k( 221) = ( 0.2222222 -0.2222222 0.2500000), wk = 0.0041152 k( 222) = ( 0.2222222 -0.2222222 0.3333333), wk = 0.0041152 k( 223) = ( 0.2222222 -0.2222222 0.4166667), wk = 0.0041152 k( 224) = ( 0.2222222 -0.2222222 -0.5000000), wk = 0.0020576 k( 225) = ( 0.2222222 -0.1111111 0.0000000), wk = 0.0020576 k( 226) = ( 0.2222222 -0.1111111 0.0833333), wk = 0.0020576 k( 227) = ( 0.2222222 -0.1111111 0.1666667), wk = 0.0020576 k( 228) = ( 0.2222222 -0.1111111 0.2500000), wk = 0.0020576 k( 229) = ( 0.2222222 -0.1111111 0.3333333), wk = 0.0020576 k( 230) = ( 0.2222222 -0.1111111 0.4166667), wk = 0.0020576 k( 231) = ( 0.2222222 -0.1111111 -0.5000000), wk = 0.0020576 k( 232) = ( 0.2222222 -0.1111111 -0.4166667), wk = 0.0020576 k( 233) = ( 0.2222222 -0.1111111 -0.3333333), wk = 0.0020576 k( 234) = ( 0.2222222 -0.1111111 -0.2500000), wk = 0.0020576 k( 235) = ( 0.2222222 -0.1111111 -0.1666667), wk = 0.0020576 k( 236) = ( 0.2222222 -0.1111111 -0.0833333), wk = 0.0020576 k( 237) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0041152 k( 238) = ( 0.3333333 0.0000000 0.0833333), wk = 0.0041152 k( 239) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0041152 k( 240) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0041152 k( 241) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0020576 k( 242) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0041152 k( 243) = ( 0.3333333 0.0000000 -0.1666667), wk = 0.0020576 k( 244) = ( 0.3333333 0.1111111 0.0000000), wk = 0.0020576 k( 245) = ( 0.3333333 0.1111111 0.0833333), wk = 0.0020576 k( 246) = ( 0.3333333 0.1111111 0.1666667), wk = 0.0020576 k( 247) = ( 0.3333333 0.1111111 0.2500000), wk = 0.0020576 k( 248) = ( 0.3333333 0.1111111 0.3333333), wk = 0.0020576 k( 249) = ( 0.3333333 0.1111111 0.4166667), wk = 0.0020576 k( 250) = ( 0.3333333 0.1111111 -0.5000000), wk = 0.0020576 k( 251) = ( 0.3333333 0.1111111 -0.4166667), wk = 0.0020576 k( 252) = ( 0.3333333 0.1111111 -0.3333333), wk = 0.0020576 k( 253) = ( 0.3333333 0.1111111 -0.2500000), wk = 0.0020576 k( 254) = ( 0.3333333 0.1111111 -0.1666667), wk = 0.0020576 k( 255) = ( 0.3333333 0.1111111 -0.0833333), wk = 0.0020576 k( 256) = ( 0.3333333 0.2222222 0.0000000), wk = 0.0020576 k( 257) = ( 0.3333333 0.2222222 0.0833333), wk = 0.0020576 k( 258) = ( 0.3333333 0.2222222 0.1666667), wk = 0.0020576 k( 259) = ( 0.3333333 0.2222222 0.2500000), wk = 0.0020576 k( 260) = ( 0.3333333 0.2222222 0.3333333), wk = 0.0020576 k( 261) = ( 0.3333333 0.2222222 0.4166667), wk = 0.0020576 k( 262) = ( 0.3333333 0.2222222 -0.5000000), wk = 0.0020576 k( 263) = ( 0.3333333 0.2222222 -0.4166667), wk = 0.0020576 k( 264) = ( 0.3333333 0.2222222 -0.3333333), wk = 0.0020576 k( 265) = ( 0.3333333 0.2222222 -0.2500000), wk = 0.0020576 k( 266) = ( 0.3333333 0.2222222 -0.1666667), wk = 0.0020576 k( 267) = ( 0.3333333 0.2222222 -0.0833333), wk = 0.0020576 k( 268) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0041152 k( 269) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0041152 k( 270) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0020576 k( 271) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0041152 k( 272) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0041152 k( 273) = ( 0.3333333 0.3333333 -0.4166667), wk = 0.0041152 k( 274) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0020576 k( 275) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0020576 k( 276) = ( 0.3333333 0.4444444 0.0833333), wk = 0.0020576 k( 277) = ( 0.3333333 0.4444444 0.1666667), wk = 0.0020576 k( 278) = ( 0.3333333 0.4444444 0.2500000), wk = 0.0020576 k( 279) = ( 0.3333333 0.4444444 0.3333333), wk = 0.0020576 k( 280) = ( 0.3333333 0.4444444 0.4166667), wk = 0.0020576 k( 281) = ( 0.3333333 0.4444444 -0.5000000), wk = 0.0020576 k( 282) = ( 0.3333333 0.4444444 -0.4166667), wk = 0.0020576 k( 283) = ( 0.3333333 0.4444444 -0.3333333), wk = 0.0020576 k( 284) = ( 0.3333333 0.4444444 -0.2500000), wk = 0.0020576 k( 285) = ( 0.3333333 0.4444444 -0.1666667), wk = 0.0020576 k( 286) = ( 0.3333333 0.4444444 -0.0833333), wk = 0.0020576 k( 287) = ( 0.3333333 -0.4444444 -0.0000000), wk = 0.0020576 k( 288) = ( 0.3333333 -0.4444444 0.0833333), wk = 0.0020576 k( 289) = ( 0.3333333 -0.4444444 0.1666667), wk = 0.0020576 k( 290) = ( 0.3333333 -0.4444444 0.2500000), wk = 0.0020576 k( 291) = ( 0.3333333 -0.4444444 0.3333333), wk = 0.0020576 k( 292) = ( 0.3333333 -0.4444444 0.4166667), wk = 0.0020576 k( 293) = ( 0.3333333 -0.4444444 -0.5000000), wk = 0.0020576 k( 294) = ( 0.3333333 -0.4444444 -0.4166667), wk = 0.0020576 k( 295) = ( 0.3333333 -0.4444444 -0.3333333), wk = 0.0020576 k( 296) = ( 0.3333333 -0.4444444 -0.2500000), wk = 0.0020576 k( 297) = ( 0.3333333 -0.4444444 -0.1666667), wk = 0.0020576 k( 298) = ( 0.3333333 -0.4444444 -0.0833333), wk = 0.0020576 k( 299) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0020576 k( 300) = ( 0.3333333 -0.3333333 0.0833333), wk = 0.0041152 k( 301) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0041152 k( 302) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0041152 k( 303) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0041152 k( 304) = ( 0.3333333 -0.3333333 0.4166667), wk = 0.0041152 k( 305) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0020576 k( 306) = ( 0.3333333 -0.2222222 0.0000000), wk = 0.0020576 k( 307) = ( 0.3333333 -0.2222222 0.0833333), wk = 0.0020576 k( 308) = ( 0.3333333 -0.2222222 0.1666667), wk = 0.0020576 k( 309) = ( 0.3333333 -0.2222222 0.2500000), wk = 0.0020576 k( 310) = ( 0.3333333 -0.2222222 0.3333333), wk = 0.0020576 k( 311) = ( 0.3333333 -0.2222222 0.4166667), wk = 0.0020576 k( 312) = ( 0.3333333 -0.2222222 -0.5000000), wk = 0.0020576 k( 313) = ( 0.3333333 -0.2222222 -0.4166667), wk = 0.0020576 k( 314) = ( 0.3333333 -0.2222222 -0.3333333), wk = 0.0020576 k( 315) = ( 0.3333333 -0.2222222 -0.2500000), wk = 0.0020576 k( 316) = ( 0.3333333 -0.2222222 -0.1666667), wk = 0.0020576 k( 317) = ( 0.3333333 -0.2222222 -0.0833333), wk = 0.0020576 k( 318) = ( 0.3333333 -0.1111111 0.0000000), wk = 0.0020576 k( 319) = ( 0.3333333 -0.1111111 0.0833333), wk = 0.0020576 k( 320) = ( 0.3333333 -0.1111111 0.1666667), wk = 0.0020576 k( 321) = ( 0.3333333 -0.1111111 0.2500000), wk = 0.0020576 k( 322) = ( 0.3333333 -0.1111111 0.3333333), wk = 0.0020576 k( 323) = ( 0.3333333 -0.1111111 0.4166667), wk = 0.0020576 k( 324) = ( 0.3333333 -0.1111111 -0.5000000), wk = 0.0020576 k( 325) = ( 0.3333333 -0.1111111 -0.4166667), wk = 0.0020576 k( 326) = ( 0.3333333 -0.1111111 -0.3333333), wk = 0.0020576 k( 327) = ( 0.3333333 -0.1111111 -0.2500000), wk = 0.0020576 k( 328) = ( 0.3333333 -0.1111111 -0.1666667), wk = 0.0020576 k( 329) = ( 0.3333333 -0.1111111 -0.0833333), wk = 0.0020576 k( 330) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0020576 k( 331) = ( 0.4444444 0.0000000 0.0833333), wk = 0.0020576 k( 332) = ( 0.4444444 0.0000000 0.1666667), wk = 0.0020576 k( 333) = ( 0.4444444 0.0000000 0.2500000), wk = 0.0020576 k( 334) = ( 0.4444444 0.0000000 0.3333333), wk = 0.0020576 k( 335) = ( 0.4444444 0.0000000 0.4166667), wk = 0.0020576 k( 336) = ( 0.4444444 0.0000000 -0.5000000), wk = 0.0020576 k( 337) = ( 0.4444444 0.0000000 -0.4166667), wk = 0.0020576 k( 338) = ( 0.4444444 0.0000000 -0.3333333), wk = 0.0020576 k( 339) = ( 0.4444444 0.0000000 -0.2500000), wk = 0.0020576 k( 340) = ( 0.4444444 0.0000000 -0.1666667), wk = 0.0020576 k( 341) = ( 0.4444444 0.0000000 -0.0833333), wk = 0.0020576 k( 342) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0020576 k( 343) = ( 0.4444444 0.1111111 0.0833333), wk = 0.0020576 k( 344) = ( 0.4444444 0.1111111 0.1666667), wk = 0.0020576 k( 345) = ( 0.4444444 0.1111111 0.2500000), wk = 0.0020576 k( 346) = ( 0.4444444 0.1111111 0.3333333), wk = 0.0020576 k( 347) = ( 0.4444444 0.1111111 0.4166667), wk = 0.0020576 k( 348) = ( 0.4444444 0.1111111 -0.5000000), wk = 0.0020576 k( 349) = ( 0.4444444 0.1111111 -0.4166667), wk = 0.0020576 k( 350) = ( 0.4444444 0.1111111 -0.3333333), wk = 0.0020576 k( 351) = ( 0.4444444 0.1111111 -0.2500000), wk = 0.0020576 k( 352) = ( 0.4444444 0.1111111 -0.1666667), wk = 0.0020576 k( 353) = ( 0.4444444 0.1111111 -0.0833333), wk = 0.0020576 k( 354) = ( 0.4444444 0.2222222 0.0000000), wk = 0.0041152 k( 355) = ( 0.4444444 0.2222222 0.0833333), wk = 0.0041152 k( 356) = ( 0.4444444 0.2222222 0.1666667), wk = 0.0020576 k( 357) = ( 0.4444444 0.2222222 0.4166667), wk = 0.0041152 k( 358) = ( 0.4444444 0.2222222 -0.5000000), wk = 0.0041152 k( 359) = ( 0.4444444 0.2222222 -0.4166667), wk = 0.0041152 k( 360) = ( 0.4444444 0.2222222 -0.3333333), wk = 0.0020576 k( 361) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0020576 k( 362) = ( 0.4444444 0.3333333 0.0833333), wk = 0.0020576 k( 363) = ( 0.4444444 0.3333333 0.1666667), wk = 0.0020576 k( 364) = ( 0.4444444 0.3333333 0.2500000), wk = 0.0020576 k( 365) = ( 0.4444444 0.3333333 0.3333333), wk = 0.0020576 k( 366) = ( 0.4444444 0.3333333 0.4166667), wk = 0.0020576 k( 367) = ( 0.4444444 0.3333333 -0.5000000), wk = 0.0020576 k( 368) = ( 0.4444444 0.3333333 -0.4166667), wk = 0.0020576 k( 369) = ( 0.4444444 0.3333333 -0.3333333), wk = 0.0020576 k( 370) = ( 0.4444444 0.3333333 -0.2500000), wk = 0.0020576 k( 371) = ( 0.4444444 0.3333333 -0.1666667), wk = 0.0020576 k( 372) = ( 0.4444444 0.3333333 -0.0833333), wk = 0.0020576 k( 373) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0020576 k( 374) = ( 0.4444444 0.4444444 0.0833333), wk = 0.0020576 k( 375) = ( 0.4444444 0.4444444 0.1666667), wk = 0.0020576 k( 376) = ( 0.4444444 0.4444444 0.2500000), wk = 0.0020576 k( 377) = ( 0.4444444 0.4444444 0.3333333), wk = 0.0020576 k( 378) = ( 0.4444444 0.4444444 0.4166667), wk = 0.0020576 k( 379) = ( 0.4444444 0.4444444 -0.5000000), wk = 0.0020576 k( 380) = ( 0.4444444 0.4444444 -0.4166667), wk = 0.0020576 k( 381) = ( 0.4444444 0.4444444 -0.3333333), wk = 0.0020576 k( 382) = ( 0.4444444 0.4444444 -0.2500000), wk = 0.0020576 k( 383) = ( 0.4444444 0.4444444 -0.1666667), wk = 0.0020576 k( 384) = ( 0.4444444 0.4444444 -0.0833333), wk = 0.0020576 k( 385) = ( 0.4444444 -0.4444444 0.0000000), wk = 0.0020576 k( 386) = ( 0.4444444 -0.4444444 0.0833333), wk = 0.0041152 k( 387) = ( 0.4444444 -0.4444444 0.1666667), wk = 0.0041152 k( 388) = ( 0.4444444 -0.4444444 0.2500000), wk = 0.0041152 k( 389) = ( 0.4444444 -0.4444444 0.3333333), wk = 0.0041152 k( 390) = ( 0.4444444 -0.4444444 0.4166667), wk = 0.0041152 k( 391) = ( 0.4444444 -0.4444444 -0.5000000), wk = 0.0020576 k( 392) = ( 0.4444444 -0.3333333 -0.0000000), wk = 0.0020576 k( 393) = ( 0.4444444 -0.3333333 0.0833333), wk = 0.0020576 k( 394) = ( 0.4444444 -0.3333333 0.1666667), wk = 0.0020576 k( 395) = ( 0.4444444 -0.3333333 0.2500000), wk = 0.0020576 k( 396) = ( 0.4444444 -0.3333333 0.3333333), wk = 0.0020576 k( 397) = ( 0.4444444 -0.3333333 0.4166667), wk = 0.0020576 k( 398) = ( 0.4444444 -0.3333333 -0.5000000), wk = 0.0020576 k( 399) = ( 0.4444444 -0.3333333 -0.4166667), wk = 0.0020576 k( 400) = ( 0.4444444 -0.3333333 -0.3333333), wk = 0.0020576 k( 401) = ( 0.4444444 -0.3333333 -0.2500000), wk = 0.0020576 k( 402) = ( 0.4444444 -0.3333333 -0.1666667), wk = 0.0020576 k( 403) = ( 0.4444444 -0.3333333 -0.0833333), wk = 0.0020576 k( 404) = ( 0.4444444 -0.2222222 0.0000000), wk = 0.0020576 k( 405) = ( 0.4444444 -0.2222222 0.0833333), wk = 0.0020576 k( 406) = ( 0.4444444 -0.2222222 0.1666667), wk = 0.0020576 k( 407) = ( 0.4444444 -0.2222222 0.2500000), wk = 0.0020576 k( 408) = ( 0.4444444 -0.2222222 0.3333333), wk = 0.0020576 k( 409) = ( 0.4444444 -0.2222222 0.4166667), wk = 0.0020576 k( 410) = ( 0.4444444 -0.2222222 -0.5000000), wk = 0.0020576 k( 411) = ( 0.4444444 -0.2222222 -0.4166667), wk = 0.0020576 k( 412) = ( 0.4444444 -0.2222222 -0.3333333), wk = 0.0020576 k( 413) = ( 0.4444444 -0.2222222 -0.2500000), wk = 0.0020576 k( 414) = ( 0.4444444 -0.2222222 -0.1666667), wk = 0.0020576 k( 415) = ( 0.4444444 -0.2222222 -0.0833333), wk = 0.0020576 k( 416) = ( 0.4444444 -0.1111111 0.0000000), wk = 0.0041152 k( 417) = ( 0.4444444 -0.1111111 0.0833333), wk = 0.0041152 k( 418) = ( 0.4444444 -0.1111111 0.1666667), wk = 0.0041152 k( 419) = ( 0.4444444 -0.1111111 0.2500000), wk = 0.0041152 k( 420) = ( 0.4444444 -0.1111111 0.3333333), wk = 0.0020576 k( 421) = ( 0.4444444 -0.1111111 -0.2500000), wk = 0.0041152 k( 422) = ( 0.4444444 -0.1111111 -0.1666667), wk = 0.0020576 Dense grid: 21209 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 8431 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 76, 26) NL pseudopotentials 0.04 Mb ( 38, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.00 Mb ( 590) G-vector shells 0.00 Mb ( 287) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 76, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 17.95430, renormalised to 18.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 27.1 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 3.2 total cpu time spent up to now is 57.4 secs total energy = -117.98583094 Ry Harris-Foulkes estimate = -118.00288413 Ry estimated scf accuracy < 0.02995998 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 77.2 secs total energy = -117.99145250 Ry Harris-Foulkes estimate = -117.99160332 Ry estimated scf accuracy < 0.00082683 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-06, avg # of iterations = 4.1 total cpu time spent up to now is 98.7 secs total energy = -117.99154062 Ry Harris-Foulkes estimate = -117.99152840 Ry estimated scf accuracy < 0.00006061 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-07, avg # of iterations = 1.4 total cpu time spent up to now is 115.0 secs total energy = -117.99154370 Ry Harris-Foulkes estimate = -117.99154375 Ry estimated scf accuracy < 0.00000020 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 137.4 secs total energy = -117.99154384 Ry Harris-Foulkes estimate = -117.99154385 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 157.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1063 PWs) bands (ev): -16.6308 -16.6308 -15.7820 -15.7820 -2.4450 -2.4450 1.2635 1.2635 1.6020 1.6020 2.2199 2.2199 2.2384 2.2384 2.3462 2.3462 12.0644 12.0644 14.3146 14.3146 15.5571 15.5571 15.7290 15.7290 16.8096 16.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.2352 ( 1061 PWs) bands (ev): -16.5362 -16.5362 -15.7115 -15.7115 -2.3222 -2.3222 1.0233 1.0233 1.3244 1.3244 1.8488 1.8488 1.9982 1.9982 2.2020 2.2020 12.6490 12.6490 14.9346 14.9346 16.0531 16.0531 16.3271 16.3271 17.0237 17.0237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.4704 ( 1043 PWs) bands (ev): -16.2697 -16.2697 -15.5183 -15.5183 -1.9833 -1.9833 0.3687 0.3687 0.6370 0.6370 1.0825 1.0825 1.2292 1.2292 2.1017 2.1017 13.9467 13.9467 16.1179 16.1179 16.3595 16.3595 17.2460 17.2460 17.8840 17.8841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7055 ( 1055 PWs) bands (ev): -15.8831 -15.8831 -15.2560 -15.2560 -1.5519 -1.5519 -0.4128 -0.4128 -0.1145 -0.1145 0.2515 0.2515 0.4667 0.4667 2.0004 2.0004 14.9071 14.9071 15.5461 15.5461 15.6527 15.6527 16.5135 16.5135 19.2304 19.2328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.9407 ( 1057 PWs) bands (ev): -15.4587 -15.4587 -15.0056 -15.0056 -1.3896 -1.3896 -1.0636 -1.0636 -0.6521 -0.6521 -0.4233 -0.4233 0.1789 0.1789 1.8266 1.8266 13.8188 13.8188 13.9200 13.9200 15.2048 15.2048 16.4793 16.4793 17.7526 17.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000 1.1759 ( 1068 PWs) bands (ev): -15.0956 -15.0956 -14.8575 -14.8575 -1.5777 -1.5777 -1.4861 -1.4861 -0.9662 -0.9662 -0.8571 -0.8571 0.5603 0.5603 1.5288 1.5288 12.4506 12.4506 12.5896 12.5896 15.4756 15.4756 16.5035 16.5035 16.9215 16.9215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000-1.4111 ( 1044 PWs) bands (ev): -14.8810 -14.8810 -14.8810 -14.8810 -1.6554 -1.6554 -1.6554 -1.6554 -1.0384 -1.0384 -1.0384 -1.0384 1.0907 1.0907 1.0907 1.0907 12.0165 12.0165 12.0165 12.0165 16.4333 16.4333 16.4333 16.4333 16.5507 16.5507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1677 0.1568 ( 1063 PWs) bands (ev): -16.5419 -16.5419 -15.7274 -15.7274 -2.3118 -2.3118 0.9465 0.9465 1.2507 1.2507 1.9129 1.9129 2.1029 2.1029 2.3263 2.3263 12.5889 12.5889 14.7390 14.7390 16.0258 16.0258 16.2406 16.2406 17.0632 17.0632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1677 0.3920 ( 1050 PWs) bands (ev): -16.3370 -16.3370 -15.5793 -15.5793 -2.0537 -2.0537 0.1803 0.1803 0.4687 0.4687 1.5664 1.5664 1.8395 1.8395 2.2024 2.2024 13.5831 13.5831 15.6376 15.6376 16.1145 16.1146 17.0373 17.0373 17.5476 17.5476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1677 0.6272 ( 1049 PWs) bands (ev): -15.9984 -15.9984 -15.3471 -15.3471 -1.6861 -1.6861 -0.6486 -0.6486 -0.2859 -0.2859 0.9345 0.9345 1.2147 1.2147 2.0261 2.0261 14.7875 14.7875 15.1119 15.1119 16.1294 16.1294 17.3769 17.3769 18.4312 18.4313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1677 0.8623 ( 1054 PWs) bands (ev): -15.5981 -15.5981 -15.1019 -15.1019 -1.5763 -1.5763 -1.2236 -1.2236 -0.5333 -0.5333 0.1658 0.1658 0.5507 0.5507 1.8544 1.8544 14.2114 14.2114 14.6032 14.6032 15.0196 15.0196 16.9589 16.9589 18.1375 18.1375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1677 1.0975 ( 1064 PWs) bands (ev): -15.2279 -15.2279 -14.9277 -14.9277 -1.7075 -1.7075 -1.4934 -1.4934 -0.6385 -0.6385 -0.5134 -0.5134 0.4551 0.4551 1.5968 1.5968 13.0381 13.0381 13.0919 13.0919 14.8668 14.8668 16.8856 16.8856 17.3886 17.3886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1677 1.3327 ( 1062 PWs) bands (ev): -14.9758 -14.9758 -14.8943 -14.8943 -1.6657 -1.6657 -1.5675 -1.5675 -0.9841 -0.9841 -0.8871 -0.8871 0.8969 0.8969 1.2250 1.2250 12.2700 12.2700 12.3085 12.3085 15.3670 15.3670 16.4480 16.4480 16.8748 16.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1677-1.2543 ( 1066 PWs) bands (ev): -15.0421 -15.0421 -14.8872 -14.8872 -1.6962 -1.6962 -1.5517 -1.5517 -0.8921 -0.8921 -0.8062 -0.8062 0.7379 0.7379 1.3603 1.3603 12.4189 12.4189 12.4835 12.4835 15.1639 15.1639 16.6605 16.6605 16.9795 16.9795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1677-1.0191 ( 1063 PWs) bands (ev): -15.3422 -15.3422 -14.9729 -14.9729 -1.6765 -1.6765 -1.4327 -1.4327 -0.5490 -0.5490 -0.3088 -0.3088 0.3876 0.3876 1.6951 1.6951 13.4724 13.4724 13.4977 13.4977 14.8326 14.8326 16.9345 16.9345 17.6099 17.6099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1677-0.7839 ( 1054 PWs) bands (ev): -15.7329 -15.7329 -15.1800 -15.1800 -1.5569 -1.5569 -1.0688 -1.0688 -0.5248 -0.5248 0.4213 0.4213 0.7466 0.7466 1.9181 1.9181 14.5104 14.5104 15.0936 15.0936 15.2166 15.2166 17.0279 17.0279 18.4667 18.4667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1677-0.5488 ( 1051 PWs) bands (ev): -16.1223 -16.1223 -15.4300 -15.4300 -1.8057 -1.8057 -0.3902 -0.3902 -0.0676 -0.0676 1.1742 1.1742 1.4487 1.4487 2.0782 2.0782 14.4289 14.4289 15.4380 15.4380 16.2337 16.2337 17.3876 17.3876 18.1299 18.1299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1677-0.3136 ( 1054 PWs) bands (ev): -16.4229 -16.4229 -15.6407 -15.6407 -2.1603 -2.1603 0.4665 0.4665 0.7524 0.7524 1.7056 1.7056 1.9724 1.9724 2.2700 2.2700 13.1846 13.1846 15.2662 15.2662 16.2929 16.2929 16.8250 16.8250 17.2098 17.2098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1677-0.0784 ( 1058 PWs) bands (ev): -16.5725 -16.5725 -15.7499 -15.7499 -2.3511 -2.3511 1.0894 1.0894 1.4118 1.4118 1.9946 1.9946 2.1323 2.1323 2.2861 2.2861 12.4296 12.4296 14.6132 14.6132 15.8879 15.8879 16.0102 16.0102 17.0276 17.0276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3353 0.3136 ( 1043 PWs) bands (ev): -16.3024 -16.3024 -15.5883 -15.5883 -1.9699 -1.9699 -0.2244 -0.2244 0.2058 0.2058 1.6472 1.6472 2.1062 2.1062 2.4268 2.4268 13.6141 13.6141 15.3638 15.3638 15.6364 15.6364 16.8962 16.8962 17.6606 17.6606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3353 0.5488 ( 1048 PWs) bands (ev): -16.0421 -16.0421 -15.4153 -15.4153 -1.7635 -1.7635 -1.0928 -1.0928 -0.5169 -0.5169 1.4793 1.4793 1.9357 1.9357 2.2679 2.2679 14.4677 14.4677 14.5680 14.5680 16.2271 16.2271 17.0287 17.0287 18.2304 18.2304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3353 0.7839 ( 1051 PWs) bands (ev): -15.7136 -15.7136 -15.2174 -15.2174 -1.8808 -1.8808 -1.5692 -1.5692 -0.5782 -0.5782 0.9759 0.9759 1.3937 1.3937 1.8939 1.8939 13.7043 13.7043 15.1823 15.1823 15.8220 15.8220 17.4447 17.4448 18.5240 18.5241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3353 1.0191 ( 1060 PWs) bands (ev): -15.3953 -15.3953 -15.0610 -15.0610 -1.9849 -1.9849 -1.6692 -1.6692 -0.3040 -0.3040 0.2018 0.2018 0.7622 0.7622 1.5964 1.5964 13.3492 13.3492 14.0818 14.0818 14.8705 14.8705 16.9232 16.9232 18.5102 18.5102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2450 0.2450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3353 1.2543 ( 1062 PWs) bands (ev): -15.1640 -15.1640 -14.9962 -14.9962 -1.7387 -1.7387 -1.4823 -1.4823 -0.6454 -0.6454 -0.4525 -0.4525 0.7049 0.7049 1.3070 1.3070 12.9592 12.9592 13.0790 13.0790 14.6837 14.6837 16.6957 16.6957 17.4537 17.4537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.3353 1.4895 ( 1062 PWs) bands (ev): -15.1203 -15.1203 -14.9952 -14.9952 -1.6102 -1.6102 -1.4209 -1.4209 -0.8103 -0.8103 -0.5989 -0.5989 0.7775 0.7775 1.2257 1.2257 12.8506 12.8506 12.9328 12.9328 14.7923 14.7923 16.5237 16.5237 17.2968 17.2968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.3353-1.0975 ( 1063 PWs) bands (ev): -15.3050 -15.3050 -15.0279 -15.0279 -1.9397 -1.9397 -1.6307 -1.6307 -0.3162 -0.3162 -0.0549 -0.0549 0.6549 0.6549 1.5000 1.5000 13.2415 13.2415 13.6646 13.6646 14.6768 14.6768 16.8757 16.8757 18.1623 18.1623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.3353-0.8623 ( 1056 PWs) bands (ev): -15.6024 -15.6024 -15.1576 -15.1576 -1.9501 -1.9501 -1.6393 -1.6393 -0.4794 -0.4794 0.7325 0.7325 1.1678 1.1678 1.7895 1.7895 13.5534 13.5534 14.9716 14.9716 15.4646 15.4646 17.1854 17.1854 18.7583 18.7583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3353-0.6272 ( 1046 PWs) bands (ev): -15.9365 -15.9365 -15.3488 -15.3488 -1.7550 -1.7550 -1.3038 -1.3038 -0.6234 -0.6234 1.3564 1.3564 1.7871 1.7871 2.1404 2.1404 14.1621 14.1621 14.8869 14.8869 16.3805 16.3805 17.1532 17.1532 18.4348 18.4348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3353-0.3920 ( 1044 PWs) bands (ev): -16.2275 -16.2275 -15.5373 -15.5373 -1.8927 -1.8927 -0.5408 -0.5408 -0.0793 -0.0793 1.6161 1.6161 2.1035 2.1035 2.4280 2.4280 13.8877 13.8877 15.2230 15.2230 15.5866 15.5866 16.9734 16.9734 17.8669 17.8669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3353-0.1568 ( 1050 PWs) bands (ev): -16.4069 -16.4069 -15.6609 -15.6609 -2.0899 -2.0899 0.4092 0.4092 0.7957 0.7957 1.6518 1.6518 1.9576 1.9576 2.2513 2.2513 13.2748 13.2748 15.2115 15.2116 16.2919 16.2919 16.6967 16.6967 17.3403 17.3403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3353 0.0784 ( 1053 PWs) bands (ev): -16.4339 -16.4339 -15.6798 -15.6798 -2.1225 -2.1225 0.6657 0.6657 1.0222 1.0222 1.6343 1.6343 1.8481 1.8481 2.1292 2.1292 13.2016 13.2016 15.2368 15.2368 16.4030 16.4030 16.5322 16.5322 17.4800 17.4801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.5030 0.4704 ( 1052 PWs) bands (ev): -15.9963 -15.9963 -15.4336 -15.4336 -1.7751 -1.7751 -1.4611 -1.4611 -0.5877 -0.5877 1.4434 1.4434 2.2036 2.2036 2.5718 2.5718 13.9304 13.9304 14.5697 14.5697 16.0226 16.0226 16.9060 16.9060 18.4482 18.4482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.5030 0.7055 ( 1054 PWs) bands (ev): -15.7736 -15.7736 -15.3088 -15.3088 -2.1328 -2.1328 -1.8533 -1.8533 -0.5622 -0.5622 1.2894 1.2894 2.0081 2.0081 2.3719 2.3719 13.2170 13.2170 15.0787 15.0787 16.8978 16.8978 16.9517 16.9518 18.4626 18.4627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.5030 0.9407 ( 1055 PWs) bands (ev): -15.5585 -15.5585 -15.2037 -15.2037 -2.2087 -2.2087 -1.8675 -1.8675 -0.2875 -0.2875 0.8990 0.8990 1.4339 1.4339 1.7994 1.7994 13.0502 13.0502 15.0418 15.0418 16.0393 16.0393 17.1670 17.1670 18.4205 18.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.5030 1.1759 ( 1062 PWs) bands (ev): -15.4061 -15.4061 -15.1427 -15.1427 -1.8341 -1.8341 -1.5196 -1.5196 -0.2020 -0.2020 0.1343 0.1343 0.8088 0.8088 1.4103 1.4103 13.3504 13.3504 14.2386 14.2386 15.0257 15.0257 16.8608 16.8608 18.3566 18.3566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.5030 1.4111 ( 1062 PWs) bands (ev): -15.3509 -15.3509 -15.1247 -15.1247 -1.3208 -1.3208 -1.1632 -1.1632 -0.6560 -0.6560 -0.3011 -0.3011 0.5841 0.5841 1.3085 1.3085 13.6127 13.6127 13.7971 13.7971 14.7565 14.7565 16.7981 16.7981 17.6626 17.6626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.5030-0.2352 ( 1046 PWs) bands (ev): -16.1627 -16.1627 -15.5353 -15.5353 -1.7465 -1.7465 -0.5777 -0.5777 0.0287 0.0287 1.3989 1.3989 1.8571 1.8571 2.1935 2.1935 14.1553 14.1553 15.1857 15.1857 15.9000 15.9000 17.0510 17.0510 18.2064 18.2064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5030-0.0000 ( 1055 PWs) bands (ev): -16.2243 -16.2243 -15.5745 -15.5745 -1.7900 -1.7900 0.2563 0.2563 0.5909 0.5909 1.1767 1.1767 1.2657 1.2657 1.8693 1.8693 14.1205 14.1205 15.9827 15.9827 16.2150 16.2150 17.0007 17.0007 18.3699 18.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6707 0.6272 ( 1063 PWs) bands (ev): -15.7646 -15.7646 -15.3442 -15.3442 -2.2868 -2.2868 -2.0005 -2.0005 -0.4757 -0.4757 1.2162 1.2162 2.2816 2.2816 2.6774 2.6774 12.9353 12.9353 14.9684 14.9684 16.3837 16.3837 17.4582 17.4582 18.5848 18.5849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.6707 0.8623 ( 1057 PWs) bands (ev): -15.6884 -15.6884 -15.3077 -15.3077 -2.3157 -2.3157 -1.9963 -1.9963 -0.3680 -0.3680 1.1277 1.1277 2.0133 2.0133 2.4059 2.4059 12.8745 12.8745 15.1072 15.1072 16.9016 16.9016 17.6168 17.6168 18.1974 18.1975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.6707 1.0975 ( 1060 PWs) bands (ev): -15.6533 -15.6533 -15.2860 -15.2860 -1.8574 -1.8574 -1.6063 -1.6063 -0.2861 -0.2861 0.8262 0.8262 1.3859 1.3859 1.7418 1.7418 13.3693 13.3693 15.1004 15.1004 16.2817 16.2817 17.1087 17.1087 18.5619 18.5619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.6707 1.3327 ( 1057 PWs) bands (ev): -15.6456 -15.6456 -15.2773 -15.2773 -1.2446 -1.2446 -0.9716 -0.9716 -0.2615 -0.2615 0.1440 0.1440 0.6622 0.6622 1.4770 1.4770 14.1819 14.1819 14.6830 14.6830 15.5299 15.5299 17.1009 17.1009 18.3256 18.3256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6707 1.5679 ( 1057 PWs) bands (ev): -15.6466 -15.6466 -15.2790 -15.2790 -1.3962 -1.3962 -1.2150 -1.2150 -0.2152 -0.2152 0.3074 0.3074 0.9016 0.9016 1.5079 1.5079 13.9081 13.9081 14.8540 14.8540 15.6915 15.6915 17.0724 17.0724 18.6016 18.6016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.6707 1.8031 ( 1060 PWs) bands (ev): -15.6608 -15.6608 -15.2916 -15.2916 -2.0579 -2.0579 -1.7705 -1.7705 -0.3135 -0.3135 0.9898 0.9898 1.5982 1.5982 1.9669 1.9669 13.1500 13.1500 15.1504 15.1504 16.6678 16.6678 17.2060 17.2060 18.2634 18.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.6707-0.7839 ( 1060 PWs) bands (ev): -15.7095 -15.7095 -15.3183 -15.3183 -2.3630 -2.3630 -2.0442 -2.0442 -0.4016 -0.4016 1.1619 1.1619 2.1665 2.1665 2.5614 2.5614 12.8299 12.8299 15.0551 15.0551 16.6748 16.6748 17.8376 17.8376 18.0913 18.0913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.6707-0.5488 ( 1057 PWs) bands (ev): -15.7965 -15.7965 -15.3590 -15.3590 -2.1653 -2.1653 -1.9146 -1.9146 -0.5046 -0.5046 1.2368 1.2368 2.2324 2.2324 2.6275 2.6275 13.0825 13.0825 14.9469 14.9469 16.3631 16.3631 17.3392 17.3392 18.5931 18.5931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.6707-0.3136 ( 1050 PWs) bands (ev): -15.8899 -15.8899 -15.4036 -15.4036 -1.6133 -1.6133 -1.4396 -1.4396 -0.4079 -0.4079 1.1751 1.1751 1.7429 1.7429 2.1050 2.1050 13.8320 13.8320 14.9942 14.9942 16.6145 16.6145 17.0140 17.0140 18.7839 18.7840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.6707-0.0784 ( 1058 PWs) bands (ev): -15.9446 -15.9446 -15.4310 -15.4310 -1.4239 -1.4239 -0.5067 -0.5067 0.0869 0.0869 0.6128 0.6128 1.0231 1.0231 1.6759 1.6759 14.5849 14.5849 15.1965 15.1965 16.3341 16.3341 17.2188 17.2188 18.6242 18.6242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6707 0.1568 ( 1055 PWs) bands (ev): -15.9330 -15.9330 -15.4251 -15.4251 -1.4514 -1.4514 -0.8294 -0.8294 -0.0668 -0.0668 0.8013 0.8013 1.3032 1.3032 1.7373 1.7373 14.4033 14.4033 15.1163 15.1163 16.4250 16.4250 17.1739 17.1739 18.7666 18.7666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6707 0.3920 ( 1048 PWs) bands (ev): -15.8609 -15.8609 -15.3895 -15.3895 -1.7895 -1.7895 -1.6487 -1.6487 -0.4882 -0.4882 1.2346 1.2346 1.9436 1.9436 2.3269 2.3269 13.5417 13.5417 14.9599 14.9599 16.5326 16.5326 17.1034 17.1034 18.6134 18.6135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.1256 0.1568 ( 1063 PWs) bands (ev): -16.5419 -16.5419 -15.7274 -15.7274 -2.3118 -2.3118 0.9465 0.9465 1.2507 1.2507 1.9129 1.9129 2.1029 2.1029 2.3263 2.3263 12.5889 12.5889 14.7390 14.7390 16.0258 16.0258 16.2406 16.2406 17.0632 17.0632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.1256 0.3920 ( 1050 PWs) bands (ev): -16.3370 -16.3370 -15.5793 -15.5793 -2.0537 -2.0537 0.1803 0.1803 0.4687 0.4687 1.5664 1.5664 1.8395 1.8395 2.2024 2.2024 13.5831 13.5831 15.6376 15.6376 16.1145 16.1146 17.0373 17.0373 17.5476 17.5476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.1256 0.6272 ( 1049 PWs) bands (ev): -15.9984 -15.9984 -15.3471 -15.3471 -1.6861 -1.6861 -0.6486 -0.6486 -0.2859 -0.2859 0.9345 0.9345 1.2147 1.2147 2.0261 2.0261 14.7875 14.7875 15.1119 15.1119 16.1294 16.1294 17.3769 17.3769 18.4313 18.4313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1256 0.8623 ( 1054 PWs) bands (ev): -15.5981 -15.5981 -15.1019 -15.1019 -1.5763 -1.5763 -1.2236 -1.2236 -0.5333 -0.5333 0.1658 0.1658 0.5507 0.5507 1.8544 1.8544 14.2114 14.2114 14.6032 14.6032 15.0196 15.0196 16.9589 16.9589 18.1375 18.1375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1256 1.0975 ( 1064 PWs) bands (ev): -15.2279 -15.2279 -14.9277 -14.9277 -1.7075 -1.7075 -1.4934 -1.4934 -0.6385 -0.6385 -0.5134 -0.5134 0.4551 0.4551 1.5968 1.5968 13.0381 13.0381 13.0919 13.0919 14.8668 14.8668 16.8856 16.8856 17.3886 17.3886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.1256 1.3327 ( 1062 PWs) bands (ev): -14.9758 -14.9758 -14.8943 -14.8943 -1.6657 -1.6657 -1.5675 -1.5675 -0.9841 -0.9841 -0.8871 -0.8871 0.8969 0.8969 1.2250 1.2250 12.2700 12.2700 12.3085 12.3085 15.3670 15.3670 16.4480 16.4480 16.8748 16.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.1256-1.2543 ( 1066 PWs) bands (ev): -15.0421 -15.0421 -14.8872 -14.8872 -1.6962 -1.6962 -1.5517 -1.5517 -0.8921 -0.8921 -0.8062 -0.8062 0.7379 0.7379 1.3603 1.3603 12.4189 12.4189 12.4835 12.4835 15.1639 15.1639 16.6605 16.6606 16.9795 16.9795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.1256-1.0191 ( 1063 PWs) bands (ev): -15.3422 -15.3422 -14.9729 -14.9729 -1.6765 -1.6765 -1.4327 -1.4327 -0.5490 -0.5490 -0.3088 -0.3088 0.3876 0.3876 1.6951 1.6951 13.4724 13.4724 13.4977 13.4977 14.8326 14.8326 16.9345 16.9345 17.6099 17.6099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.1256-0.7839 ( 1054 PWs) bands (ev): -15.7329 -15.7329 -15.1800 -15.1800 -1.5569 -1.5569 -1.0688 -1.0688 -0.5248 -0.5248 0.4213 0.4213 0.7466 0.7466 1.9181 1.9181 14.5104 14.5104 15.0936 15.0936 15.2166 15.2166 17.0279 17.0279 18.4667 18.4667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1256-0.5488 ( 1051 PWs) bands (ev): -16.1223 -16.1223 -15.4300 -15.4300 -1.8057 -1.8057 -0.3902 -0.3902 -0.0676 -0.0676 1.1742 1.1742 1.4487 1.4487 2.0782 2.0782 14.4289 14.4289 15.4380 15.4380 16.2337 16.2337 17.3876 17.3876 18.1299 18.1299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1256-0.3136 ( 1054 PWs) bands (ev): -16.4229 -16.4229 -15.6407 -15.6407 -2.1603 -2.1603 0.4665 0.4665 0.7524 0.7524 1.7056 1.7056 1.9724 1.9724 2.2700 2.2700 13.1846 13.1846 15.2662 15.2662 16.2929 16.2929 16.8250 16.8250 17.2098 17.2098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.1256-0.0784 ( 1058 PWs) bands (ev): -16.5725 -16.5725 -15.7499 -15.7499 -2.3511 -2.3511 1.0894 1.0894 1.4118 1.4118 1.9946 1.9946 2.1323 2.1323 2.2861 2.2861 12.4296 12.4296 14.6132 14.6132 15.8879 15.8879 16.0102 16.0102 17.0276 17.0276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.0421 0.3136 ( 1054 PWs) bands (ev): -16.4429 -16.4429 -15.6862 -15.6862 -2.1336 -2.1336 0.7798 0.7798 1.1057 1.1057 1.6418 1.6418 1.7770 1.7770 2.0737 2.0737 13.1790 13.1790 15.2584 15.2584 16.4132 16.4132 16.4652 16.4652 17.6032 17.6032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.0421 0.5488 ( 1049 PWs) bands (ev): -16.1311 -16.1311 -15.4591 -15.4591 -1.7584 -1.7584 0.0562 0.0562 0.3515 0.3515 0.8473 0.8473 0.9836 0.9836 1.9626 1.9626 14.4148 14.4148 15.9147 15.9147 16.3023 16.3023 17.1317 17.1317 18.4903 18.4903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0421 0.7839 ( 1065 PWs) bands (ev): -15.7251 -15.7251 -15.1856 -15.1856 -1.3938 -1.3938 -0.6883 -0.6883 -0.3527 -0.3527 0.0407 0.0407 0.3456 0.3456 1.8644 1.8644 14.7030 14.7030 15.0611 15.0611 15.2242 15.2242 16.5336 16.5336 18.9590 18.9608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0421 1.0191 ( 1067 PWs) bands (ev): -15.3150 -15.3150 -14.9529 -14.9529 -1.4361 -1.4361 -1.2344 -1.2344 -0.8131 -0.8131 -0.5670 -0.5670 0.3153 0.3153 1.6834 1.6834 13.3371 13.3371 13.4084 13.4084 14.9248 14.9248 16.5078 16.5078 17.8906 17.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0421 1.2543 ( 1057 PWs) bands (ev): -14.9996 -14.9996 -14.8490 -14.8490 -1.6542 -1.6542 -1.5358 -1.5358 -1.0701 -1.0701 -0.9028 -0.9028 0.7628 0.7628 1.3732 1.3732 12.2293 12.2293 12.3064 12.3064 15.2909 15.2909 16.1772 16.1772 17.3980 17.3980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0421 1.4895 ( 1053 PWs) bands (ev): -14.9298 -14.9298 -14.8541 -14.8541 -1.6912 -1.6912 -1.5804 -1.5804 -1.1073 -1.1073 -0.9514 -0.9514 0.9284 0.9284 1.2398 1.2398 12.0773 12.0773 12.1192 12.1192 15.5146 15.5146 15.9841 15.9841 17.3776 17.3781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0421-1.0975 ( 1069 PWs) bands (ev): -15.1948 -15.1948 -14.9003 -14.9003 -1.5182 -1.5182 -1.3618 -1.3618 -0.9215 -0.9215 -0.7103 -0.7103 0.4415 0.4415 1.5955 1.5955 12.8676 12.8676 12.9677 12.9677 14.9837 14.9837 16.4402 16.4402 17.6609 17.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0421-0.8623 ( 1059 PWs) bands (ev): -15.5839 -15.5839 -15.0988 -15.0988 -1.3508 -1.3508 -0.8977 -0.8977 -0.5329 -0.5329 -0.1896 -0.1896 0.2504 0.2504 1.8164 1.8164 14.3472 14.3472 14.4900 14.4900 15.0213 15.0213 16.5159 16.5159 18.5406 18.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0421-0.6272 ( 1060 PWs) bands (ev): -16.0023 -16.0023 -15.3691 -15.3691 -1.6186 -1.6186 -0.2044 -0.2044 0.0963 0.0963 0.5656 0.5656 0.7332 0.7332 1.9345 1.9345 14.7092 14.7092 15.6151 15.6151 16.1538 16.1538 16.9258 16.9258 18.8340 18.8340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0421-0.3920 ( 1048 PWs) bands (ev): -16.3540 -16.3540 -15.6203 -15.6203 -2.0234 -2.0234 0.5618 0.5618 0.8695 0.8695 1.3992 1.3992 1.5196 1.5196 2.0265 2.0265 13.6026 13.6026 15.7106 15.7106 16.4683 16.4683 16.8216 16.8216 17.8467 17.8467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.0421-0.1568 ( 1056 PWs) bands (ev): -16.5660 -16.5660 -15.7789 -15.7789 -2.2884 -2.2884 1.0831 1.0831 1.4611 1.4611 1.9779 1.9779 2.1755 2.1755 2.2283 2.2283 12.4917 12.4917 14.4988 14.4988 15.7693 15.7693 15.9627 15.9627 17.2411 17.2411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.0421 0.0784 ( 1059 PWs) bands (ev): -16.5975 -16.5975 -15.8030 -15.8030 -2.3284 -2.3284 1.1572 1.1572 1.5573 1.5573 2.0553 2.0553 2.2645 2.2645 2.3244 2.3244 12.2946 12.2946 14.2838 14.2838 15.5863 15.5863 15.7860 15.7860 17.1459 17.1459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.2098 0.4704 ( 1048 PWs) bands (ev): -16.1965 -16.1965 -15.5567 -15.5567 -1.7681 -1.7681 -0.2373 -0.2373 0.3131 0.3131 1.2788 1.2788 1.6773 1.6773 2.0133 2.0133 14.1298 14.1298 15.5907 15.5907 15.9890 15.9890 17.0671 17.0671 18.1987 18.1987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0094 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2098 0.7055 ( 1056 PWs) bands (ev): -15.8347 -15.8347 -15.3018 -15.3018 -1.4855 -1.4855 -0.9971 -0.9971 -0.2953 -0.2953 0.6093 0.6093 1.0491 1.0491 1.8058 1.8058 14.4782 14.4782 15.0592 15.0592 15.9477 15.9477 17.1030 17.1030 18.8372 18.8373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2098 0.9407 ( 1060 PWs) bands (ev): -15.4440 -15.4440 -15.0576 -15.0576 -1.5864 -1.5864 -1.4075 -1.4075 -0.4451 -0.4451 -0.0964 -0.0964 0.4971 0.4971 1.6591 1.6591 13.7801 13.7801 14.1297 14.1297 14.6896 14.6896 16.7020 16.7020 18.6598 18.6598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2098 1.1759 ( 1061 PWs) bands (ev): -15.1195 -15.1195 -14.9065 -14.9065 -1.7043 -1.7043 -1.5411 -1.5411 -0.8146 -0.8146 -0.6301 -0.6301 0.6282 0.6282 1.4389 1.4389 12.7449 12.7449 12.7752 12.7752 14.6475 14.6475 16.4995 16.4995 17.8583 17.8583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2098 1.4111 ( 1059 PWs) bands (ev): -14.9649 -14.9649 -14.8848 -14.8848 -1.6747 -1.6747 -1.5228 -1.5228 -1.0912 -1.0912 -0.8704 -0.8704 0.9148 0.9148 1.2166 1.2166 12.2684 12.2684 12.2931 12.2931 14.9577 14.9577 16.2142 16.2142 17.3509 17.3510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2098-0.2352 ( 1052 PWs) bands (ev): -16.4485 -16.4485 -15.7449 -15.7449 -2.0549 -2.0549 0.5979 0.5979 1.0751 1.0751 1.6705 1.6705 1.9998 1.9998 2.3214 2.3214 13.1041 13.1041 14.8141 14.8141 16.1838 16.1838 16.4206 16.4206 17.4243 17.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.2098-0.0000 ( 1057 PWs) bands (ev): -16.5383 -16.5383 -15.8137 -15.8137 -2.1636 -2.1636 0.9831 0.9831 1.4460 1.4460 1.8836 1.8836 2.1838 2.1838 2.2446 2.2446 12.6718 12.6718 14.4026 14.4026 15.6089 15.6089 16.1349 16.1349 17.5161 17.5161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.3774 0.6272 ( 1050 PWs) bands (ev): -15.8899 -15.8899 -15.4036 -15.4036 -1.6133 -1.6133 -1.4396 -1.4396 -0.4079 -0.4079 1.1751 1.1751 1.7428 1.7428 2.1050 2.1050 13.8321 13.8321 14.9943 14.9943 16.6146 16.6146 17.0140 17.0140 18.7840 18.7840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.3774 0.8623 ( 1058 PWs) bands (ev): -15.5736 -15.5736 -15.1901 -15.1901 -1.9163 -1.9163 -1.6972 -1.6972 -0.3194 -0.3194 0.6759 0.6759 1.1915 1.1915 1.6729 1.6729 13.4369 13.4369 14.9046 14.9046 15.6144 15.6144 16.8964 16.8964 18.8935 18.8935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.3774 1.0975 ( 1061 PWs) bands (ev): -15.3050 -15.3050 -15.0279 -15.0279 -1.9046 -1.9046 -1.6794 -1.6794 -0.3129 -0.3129 -0.0368 -0.0368 0.6633 0.6633 1.4821 1.4821 13.2987 13.2987 13.7527 13.7527 14.4976 14.4976 16.6326 16.6326 18.6825 18.6825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3774 1.3327 ( 1054 PWs) bands (ev): -15.1602 -15.1602 -14.9532 -14.9532 -1.5903 -1.5903 -1.4161 -1.4161 -0.8578 -0.8578 -0.5938 -0.5938 0.6358 0.6358 1.3864 1.3864 12.9295 12.9295 13.0202 13.0202 14.5122 14.5122 16.6325 16.6325 17.6290 17.6291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3774 1.5679 ( 1059 PWs) bands (ev): -15.1907 -15.1907 -14.9678 -14.9678 -1.7031 -1.7031 -1.5154 -1.5154 -0.6716 -0.6716 -0.4451 -0.4451 0.6211 0.6211 1.4078 1.4078 13.0407 13.0407 13.1698 13.1698 14.4372 14.4372 16.6480 16.6480 17.8832 17.8832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3774 1.8031 ( 1058 PWs) bands (ev): -15.3842 -15.3842 -15.0732 -15.0732 -1.9535 -1.9535 -1.7185 -1.7185 -0.2458 -0.2458 0.1983 0.1983 0.7855 0.7855 1.5320 1.5320 13.3555 13.3555 14.1553 14.1553 14.7570 14.7570 16.6387 16.6387 19.0055 19.0055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3774-0.7839 ( 1057 PWs) bands (ev): -15.6779 -15.6779 -15.2583 -15.2583 -1.8294 -1.8294 -1.6442 -1.6442 -0.3837 -0.3837 0.8859 0.8859 1.4013 1.4013 1.7845 1.7845 13.5253 13.5253 15.0710 15.0710 16.1292 16.1292 17.1369 17.1369 18.5349 18.5349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.3774-0.5488 ( 1052 PWs) bands (ev): -15.9913 -15.9913 -15.4756 -15.4756 -1.5895 -1.5895 -1.2293 -1.2293 -0.3166 -0.3166 1.2520 1.2520 1.8795 1.8795 2.2628 2.2628 14.0086 14.0086 14.8686 14.8686 16.2087 16.2087 17.0986 17.0986 18.6094 18.6094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9861 0.9861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3774-0.3136 ( 1048 PWs) bands (ev): -16.2431 -16.2431 -15.6605 -15.6605 -1.7209 -1.7209 -0.3624 -0.3624 0.3449 0.3449 1.3545 1.3545 2.0382 2.0382 2.4524 2.4524 13.8050 13.8050 15.1164 15.1164 15.6117 15.6117 16.8699 16.8699 17.7750 17.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.3774-0.0784 ( 1046 PWs) bands (ev): -16.3709 -16.3709 -15.7572 -15.7572 -1.8443 -1.8443 0.4947 0.4947 1.0197 1.0197 1.5271 1.5271 1.7870 1.7870 2.0882 2.0882 13.5437 13.5437 15.0601 15.0601 16.1822 16.1822 16.6004 16.6004 17.5209 17.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.3774 0.1568 ( 1047 PWs) bands (ev): -16.3446 -16.3446 -15.7372 -15.7372 -1.8172 -1.8172 0.2559 0.2559 0.8642 0.8642 1.4354 1.4354 1.8774 1.8774 2.2594 2.2594 13.5837 13.5837 15.0416 15.0416 16.2674 16.2674 16.4706 16.4706 17.4559 17.4559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.3774 0.3920 ( 1048 PWs) bands (ev): -16.1704 -16.1704 -15.6064 -15.6064 -1.6633 -1.6633 -0.6758 -0.6758 0.0799 0.0799 1.3304 1.3304 2.0394 2.0394 2.4499 2.4499 13.9713 13.9713 15.0095 15.0095 15.5851 15.5851 16.9811 16.9811 18.1034 18.1034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5451 0.7839 ( 1052 PWs) bands (ev): -15.6723 -15.6723 -15.2988 -15.2988 -2.2127 -2.2127 -1.9033 -1.9033 -0.3393 -0.3393 1.0782 1.0782 1.8154 1.8154 2.2010 2.2010 12.9826 12.9826 15.1465 15.1465 17.0055 17.0055 17.2742 17.2742 18.2606 18.2608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.5451 1.0191 ( 1059 PWs) bands (ev): -15.5124 -15.5124 -15.1628 -15.1628 -2.0969 -2.0969 -1.8306 -1.8306 -0.2537 -0.2537 0.6968 0.6968 1.2142 1.2142 1.6590 1.6590 13.2222 13.2222 14.8084 14.8084 15.5572 15.5572 16.8154 16.8154 18.8968 18.8968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.5451 1.2543 ( 1059 PWs) bands (ev): -15.4250 -15.4250 -15.0787 -15.0787 -1.5801 -1.5801 -1.4197 -1.4197 -0.4038 -0.4038 -0.0982 -0.0982 0.5524 0.5524 1.5650 1.5650 13.6953 13.6953 14.1555 14.1555 14.6327 14.6327 16.7293 16.7293 18.4368 18.4368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5451 1.4895 ( 1058 PWs) bands (ev): -15.4128 -15.4128 -15.0661 -15.0661 -1.4065 -1.4065 -1.2375 -1.2375 -0.5830 -0.5830 -0.2735 -0.2735 0.4346 0.4346 1.5660 1.5660 13.7576 13.7576 14.0395 14.0395 14.5665 14.5665 16.7499 16.7499 18.1619 18.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8795 0.8795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5451 1.7247 ( 1060 PWs) bands (ev): -15.4747 -15.4747 -15.1278 -15.1278 -1.9582 -1.9582 -1.7239 -1.7239 -0.2614 -0.2614 0.4412 0.4412 0.9744 0.9744 1.5931 1.5931 13.3877 13.3877 14.5720 14.5720 15.1433 15.1433 16.7105 16.7105 19.1172 19.1172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.5451 1.9599 ( 1056 PWs) bands (ev): -15.6122 -15.6122 -15.2495 -15.2495 -2.2274 -2.2274 -1.9221 -1.9221 -0.2994 -0.2994 1.0162 1.0162 1.6281 1.6281 1.9936 1.9936 13.0084 13.0084 15.1034 15.1034 16.5653 16.5653 17.4155 17.4155 17.9656 17.9656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.5451-0.6272 ( 1058 PWs) bands (ev): -15.8041 -15.8041 -15.4029 -15.4029 -2.0238 -2.0238 -1.7529 -1.7529 -0.4101 -0.4101 1.1227 1.1227 2.0976 2.0976 2.5173 2.5173 13.1102 13.1102 15.1027 15.1027 16.3325 16.3325 17.4924 17.4924 18.5071 18.5071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.5451-0.3920 ( 1053 PWs) bands (ev): -15.9950 -15.9950 -15.5494 -15.5494 -1.5453 -1.5453 -1.2888 -1.2888 -0.2541 -0.2541 1.1262 1.1262 2.0847 2.0847 2.5338 2.5338 13.6797 13.6797 14.8957 14.8957 15.8693 15.8693 17.1809 17.1809 18.5827 18.5827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.5451-0.1568 ( 1048 PWs) bands (ev): -16.1212 -16.1212 -15.6459 -15.6459 -1.4631 -1.4631 -0.3630 -0.3630 0.4061 0.4061 1.0727 1.0727 1.5723 1.5723 1.9723 1.9723 14.2374 14.2374 15.3222 15.3222 16.0502 16.0502 17.0067 17.0067 18.3027 18.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5451 0.0784 ( 1051 PWs) bands (ev): -16.1407 -16.1407 -15.6608 -15.6608 -1.4657 -1.4657 -0.0655 -0.0655 0.5556 0.5556 1.0911 1.0911 1.4105 1.4105 1.7378 1.7378 14.3278 14.3278 15.5400 15.5400 16.1541 16.1541 16.8604 16.8604 18.4315 18.4316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5451 0.3136 ( 1052 PWs) bands (ev): -16.0470 -16.0470 -15.5891 -15.5891 -1.4863 -1.4863 -1.0069 -1.0069 -0.0715 -0.0715 1.1166 1.1166 1.9489 1.9489 2.4001 2.4001 13.9038 13.9038 14.9404 14.9404 15.8836 15.8836 17.1628 17.1628 18.4063 18.4063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111 0.5451 0.5488 ( 1055 PWs) bands (ev): -15.8711 -15.8711 -15.4547 -15.4547 -1.8591 -1.8591 -1.6378 -1.6378 -0.4126 -0.4126 1.1291 1.1291 2.1603 2.1603 2.5922 2.5922 13.2595 13.2595 15.0261 15.0261 16.0711 16.0711 17.3392 17.3392 18.7028 18.7028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.7962-0.4704 ( 1050 PWs) bands (ev): -15.6980 -15.6980 -15.2698 -15.2698 -2.2092 -2.2092 -1.8997 -1.8997 -0.4748 -0.4748 1.1978 1.1978 1.8393 1.8393 2.1991 2.1991 13.0981 13.0981 15.1664 15.1664 16.7691 16.7691 17.3592 17.3592 18.1528 18.1528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.7962-0.2352 ( 1054 PWs) bands (ev): -15.7006 -15.7006 -15.2232 -15.2232 -1.6365 -1.6365 -1.4273 -1.4273 -0.4511 -0.4511 0.6653 0.6653 1.1223 1.1223 1.7776 1.7776 13.9616 13.9616 15.0401 15.0401 15.6524 15.6524 17.0628 17.0628 18.9439 18.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.7962 0.0000 ( 1065 PWs) bands (ev): -15.7055 -15.7055 -15.2084 -15.2084 -1.3376 -1.3376 -0.7257 -0.7257 -0.3753 -0.3753 0.0785 0.0785 0.4048 0.4048 1.7594 1.7594 14.6056 14.6056 14.9438 14.9438 15.2203 15.2203 16.7104 16.7104 18.7077 18.7078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.7962 0.7055 ( 1062 PWs) bands (ev): -15.7212 -15.7212 -15.3462 -15.3462 -2.3906 -2.3906 -1.9932 -1.9932 -0.3982 -0.3982 1.1321 1.1321 2.2512 2.2512 2.6601 2.6601 12.7033 12.7033 15.2492 15.2492 16.4290 16.4290 17.6927 17.6927 18.3500 18.3500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.7962-1.8815 ( 1057 PWs) bands (ev): -15.7768 -15.7768 -15.4334 -15.4334 -2.0713 -2.0713 -1.6773 -1.6773 -0.3226 -0.3226 1.0004 1.0004 2.0821 2.0821 2.5273 2.5273 12.9229 12.9229 15.3327 15.3327 16.2829 16.2829 17.7093 17.7094 18.3680 18.3680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.7962-1.6463 ( 1052 PWs) bands (ev): -15.8380 -15.8380 -15.5023 -15.5023 -1.4005 -1.4005 -1.1175 -1.1175 -0.0944 -0.0944 0.8102 0.8102 1.4340 1.4340 1.8533 1.8533 13.7037 13.7037 15.2781 15.2781 16.6563 16.6563 17.2096 17.2096 18.8609 18.8609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.7962-1.4111 ( 1059 PWs) bands (ev): -15.8644 -15.8644 -15.5285 -15.5285 -1.1265 -1.1265 -0.4391 -0.4391 0.0578 0.0578 0.6921 0.6921 0.8810 0.8810 1.3425 1.3425 14.5670 14.5670 14.8783 14.8783 16.5097 16.5097 17.3158 17.3158 18.6848 18.6849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.6286-0.3136 ( 1046 PWs) bands (ev): -15.9365 -15.9365 -15.3488 -15.3488 -1.7549 -1.7549 -1.3038 -1.3038 -0.6234 -0.6234 1.3563 1.3563 1.7871 1.7871 2.1405 2.1405 14.1621 14.1621 14.8868 14.8868 16.3804 16.3804 17.1532 17.1532 18.4348 18.4349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.6286-0.0784 ( 1055 PWs) bands (ev): -15.9979 -15.9979 -15.3676 -15.3676 -1.6218 -1.6218 -0.3916 -0.3916 0.0168 0.0168 0.6373 0.6373 0.9362 0.9362 1.9389 1.9389 14.7174 14.7174 15.4404 15.4404 16.1641 16.1641 17.0637 17.0637 18.7457 18.7457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.6286 0.1568 ( 1053 PWs) bands (ev): -15.9850 -15.9850 -15.3634 -15.3634 -1.6357 -1.6357 -0.7076 -0.7076 -0.2193 -0.2193 0.8983 0.8983 1.2469 1.2469 1.9577 1.9577 14.7353 14.7353 15.0657 15.0657 16.2134 16.2134 17.2737 17.2737 18.5749 18.5750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.6286 0.3920 ( 1051 PWs) bands (ev): -15.9032 -15.9032 -15.3401 -15.3401 -1.8902 -1.8902 -1.5319 -1.5319 -0.7127 -0.7127 1.4392 1.4392 1.9862 1.9862 2.3229 2.3229 13.7704 13.7704 14.9703 14.9703 16.4598 16.4598 16.9424 16.9424 18.3995 18.3995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.6286 0.6272 ( 1054 PWs) bands (ev): -15.7860 -15.7860 -15.3197 -15.3197 -2.3278 -2.3278 -1.9283 -1.9283 -0.6303 -0.6303 1.3495 1.3495 2.2969 2.2969 2.6696 2.6696 12.9183 12.9183 15.3062 15.3062 16.5010 16.5010 16.8588 16.8588 18.4737 18.4737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.6286 0.8623 ( 1055 PWs) bands (ev): -15.6757 -15.6757 -15.3219 -15.3219 -2.3750 -2.3750 -1.9049 -1.9049 -0.3691 -0.3691 1.0968 1.0968 2.0070 2.0070 2.4111 2.4111 12.6788 12.6788 15.5204 15.5204 16.8406 16.8406 17.3659 17.3659 18.3827 18.3828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.6286-1.7247 ( 1063 PWs) bands (ev): -15.5998 -15.5998 -15.3447 -15.3447 -1.9387 -1.9387 -1.4757 -1.4757 -0.1350 -0.1350 0.6990 0.6990 1.3311 1.3311 1.7086 1.7086 13.0768 13.0768 15.1794 15.1794 16.5646 16.5646 17.1954 17.1954 18.7553 18.7553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.6286-1.4895 ( 1057 PWs) bands (ev): -15.5650 -15.5650 -15.3650 -15.3650 -1.2022 -1.2022 -0.9347 -0.9347 -0.1817 -0.1817 0.1576 0.1576 0.7619 0.7619 1.1836 1.1836 13.9107 13.9107 14.4733 14.4733 15.9155 15.9155 16.9784 16.9784 18.5600 18.5600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.6286-1.2543 ( 1061 PWs) bands (ev): -15.5720 -15.5720 -15.3603 -15.3603 -1.4477 -1.4477 -1.0830 -1.0830 -0.0744 -0.0744 0.2607 0.2607 0.9337 0.9337 1.2813 1.2813 13.6118 13.6118 14.7208 14.7208 16.0513 16.0513 17.0899 17.0899 18.6886 18.6886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.6286-1.0191 ( 1061 PWs) bands (ev): -15.6206 -15.6206 -15.3360 -15.3360 -2.1333 -2.1333 -1.6550 -1.6550 -0.2031 -0.2031 0.8637 0.8637 1.5629 1.5629 1.9669 1.9669 12.8791 12.8791 15.3648 15.3648 16.8737 16.8737 17.1878 17.1878 18.5030 18.5032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.6286-0.7839 ( 1056 PWs) bands (ev): -15.7095 -15.7095 -15.3183 -15.3183 -2.4144 -2.4144 -1.9620 -1.9620 -0.4596 -0.4596 1.1910 1.1910 2.1679 2.1679 2.5625 2.5625 12.6858 12.6858 15.4901 15.4901 16.6715 16.6715 17.2413 17.2413 18.4115 18.4115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.6286-0.5488 ( 1048 PWs) bands (ev): -15.8263 -15.8263 -15.3247 -15.3247 -2.2093 -2.2093 -1.8400 -1.8400 -0.6949 -0.6949 1.4086 1.4086 2.2554 2.2554 2.6160 2.6160 13.1399 13.1399 15.1880 15.1880 16.5144 16.5144 16.7551 16.7551 18.4267 18.4267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.4609-0.1568 ( 1052 PWs) bands (ev): -16.2361 -16.2361 -15.5082 -15.5082 -1.9327 -1.9327 -0.1102 -0.1102 0.1896 0.1896 1.3882 1.3882 1.6619 1.6619 2.1361 2.1361 14.0105 14.0105 15.7789 15.7789 16.0210 16.0210 17.2524 17.2524 17.8694 17.8694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9840 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4609 0.0784 ( 1046 PWs) bands (ev): -16.2574 -16.2574 -15.5206 -15.5206 -1.9539 -1.9539 0.1964 0.1964 0.4847 0.4847 1.1870 1.1870 1.4036 1.4036 2.0867 2.0867 13.9776 13.9776 16.0608 16.0608 16.1869 16.1869 17.2306 17.2306 17.9287 17.9288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4609 0.3136 ( 1043 PWs) bands (ev): -16.1540 -16.1540 -15.4618 -15.4618 -1.8731 -1.8731 -0.7657 -0.7657 -0.4077 -0.4077 1.6296 1.6296 2.0581 2.0581 2.3760 2.3760 14.1712 14.1712 14.9304 14.9305 15.8838 15.8838 17.1710 17.1710 17.7376 17.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4609 0.5488 ( 1050 PWs) bands (ev): -15.9545 -15.9545 -15.3576 -15.3576 -1.9753 -1.9753 -1.5018 -1.5018 -0.8405 -0.8405 1.5717 1.5717 2.2291 2.2291 2.5589 2.5589 13.6799 13.6799 15.0000 15.0000 16.1479 16.1479 16.8101 16.8101 18.0408 18.0408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.4609 0.7839 ( 1051 PWs) bands (ev): -15.7130 -15.7130 -15.2526 -15.2526 -2.2561 -2.2561 -1.8157 -1.8157 -0.6026 -0.6026 1.2792 1.2792 1.8561 1.8561 2.2037 2.2037 13.0469 13.0469 15.6184 15.6184 16.2857 16.2857 17.4826 17.4826 18.3605 18.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.4609 1.0191 ( 1056 PWs) bands (ev): -15.4888 -15.4888 -15.1888 -15.1888 -2.1778 -2.1778 -1.7127 -1.7127 -0.2256 -0.2256 0.6598 0.6598 1.2255 1.2255 1.6177 1.6177 12.9843 12.9843 14.7990 14.7990 15.7699 15.7699 17.2990 17.2990 18.9139 18.9140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.4609-1.5679 ( 1064 PWs) bands (ev): -15.3257 -15.3257 -15.1855 -15.1855 -1.6812 -1.6812 -1.2930 -1.2930 -0.2927 -0.2927 -0.0899 -0.0899 0.7759 0.7759 1.1831 1.1831 13.3146 13.3146 13.8832 13.8832 15.2169 15.2169 16.5374 16.5374 18.4129 18.4129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.4609-1.3327 ( 1063 PWs) bands (ev): -15.2923 -15.2923 -15.1947 -15.1947 -1.4639 -1.4639 -1.1911 -1.1911 -0.4795 -0.4795 -0.2410 -0.2410 0.7737 0.7737 1.0872 1.0872 13.4288 13.4288 13.6933 13.6933 15.2586 15.2586 16.2068 16.2068 18.3692 18.3692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.4609-1.0975 ( 1058 PWs) bands (ev): -15.4260 -15.4260 -15.1809 -15.1809 -2.0528 -2.0528 -1.5939 -1.5939 -0.1443 -0.1443 0.3802 0.3802 1.0186 1.0186 1.4503 1.4503 13.0728 13.0728 14.4462 14.4462 15.4943 15.4943 17.1161 17.1161 18.8088 18.8088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.4609-0.8623 ( 1053 PWs) bands (ev): -15.6338 -15.6338 -15.2253 -15.2253 -2.2800 -2.2800 -1.8277 -1.8277 -0.4724 -0.4724 1.1178 1.1178 1.6558 1.6558 2.0097 2.0097 12.9631 12.9631 15.4569 15.4569 16.2337 16.2337 17.7512 17.7512 18.1239 18.1239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.4609-0.6272 ( 1052 PWs) bands (ev): -15.8756 -15.8756 -15.3203 -15.3203 -2.0857 -2.0857 -1.6515 -1.6515 -0.8074 -0.8074 1.4993 1.4993 2.1570 2.1570 2.4930 2.4930 13.4096 13.4096 15.3067 15.3067 16.2708 16.2708 16.8396 16.8396 18.2631 18.2632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.4609-0.3920 ( 1046 PWs) bands (ev): -16.0959 -16.0959 -15.4301 -15.4301 -1.8618 -1.8618 -1.0576 -1.0576 -0.6393 -0.6393 1.6449 1.6449 2.1780 2.1780 2.4948 2.4948 14.2211 14.2211 14.6371 14.6371 15.9035 15.9035 17.0546 17.0546 17.7599 17.7599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2932-0.0000 ( 1051 PWs) bands (ev): -16.4646 -16.4646 -15.6588 -15.6588 -2.2299 -2.2299 0.8403 0.8403 1.1255 1.1255 1.6205 1.6205 1.7661 1.7661 2.1661 2.1661 13.0447 13.0447 15.3489 15.3489 16.3229 16.3229 16.7648 16.7648 17.1523 17.1523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.2932 0.2352 ( 1046 PWs) bands (ev): -16.3837 -16.3837 -15.6036 -15.6036 -2.1289 -2.1289 0.1896 0.1896 0.4206 0.4206 1.7522 1.7522 2.0778 2.0778 2.3721 2.3721 13.3015 13.3015 15.3026 15.3026 16.0929 16.0929 16.8595 16.8596 17.3891 17.3891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.2932 0.4704 ( 1044 PWs) bands (ev): -16.1587 -16.1587 -15.4560 -15.4560 -1.8919 -1.8919 -0.7328 -0.7328 -0.4445 -0.4445 1.6521 1.6521 2.0618 2.0618 2.3793 2.3793 14.1498 14.1498 14.9781 14.9781 15.8707 15.8707 17.4133 17.4133 17.4445 17.4445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2932 0.7055 ( 1051 PWs) bands (ev): -15.8405 -15.8405 -15.2648 -15.2648 -1.8513 -1.8513 -1.3746 -1.3746 -0.7482 -0.7482 1.2354 1.2354 1.5958 1.5958 2.0576 2.0576 13.9335 13.9335 15.3461 15.3461 15.9006 15.9006 17.9282 17.9282 18.1663 18.1663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2932 0.9407 ( 1057 PWs) bands (ev): -15.5028 -15.5028 -15.0963 -15.0963 -2.0118 -2.0118 -1.6303 -1.6303 -0.4314 -0.4314 0.4819 0.4819 0.9351 0.9351 1.7341 1.7341 13.4354 13.4354 14.5164 14.5164 15.1969 15.1969 17.5128 17.5128 18.0498 18.0498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1111-0.2932 1.1759 ( 1072 PWs) bands (ev): -15.2215 -15.2215 -15.0122 -15.0122 -1.8741 -1.8741 -1.5382 -1.5382 -0.4271 -0.4271 -0.2965 -0.2965 0.6530 0.6530 1.3933 1.3933 13.0588 13.0588 13.2703 13.2703 14.7979 14.7979 16.7209 16.7209 18.1372 18.1373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.2932-1.4111 ( 1060 PWs) bands (ev): -15.0507 -15.0507 -15.0506 -15.0506 -1.5213 -1.5213 -1.4495 -1.4495 -0.8100 -0.8100 -0.6928 -0.6928 0.9718 0.9718 1.0214 1.0214 12.7953 12.7953 12.8040 12.8040 15.5241 15.5241 15.5384 15.5385 18.0671 18.0723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.2511 0.3136 ( 1043 PWs) bands (ev): -16.3024 -16.3024 -15.5883 -15.5883 -1.9699 -1.9699 -0.2244 -0.2244 0.2058 0.2058 1.6472 1.6472 2.1062 2.1062 2.4268 2.4268 13.6141 13.6141 15.3638 15.3638 15.6364 15.6364 16.8962 16.8962 17.6606 17.6606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.2511 0.5488 ( 1048 PWs) bands (ev): -16.0421 -16.0421 -15.4153 -15.4153 -1.7635 -1.7635 -1.0928 -1.0928 -0.5169 -0.5169 1.4793 1.4793 1.9357 1.9357 2.2679 2.2679 14.4677 14.4677 14.5680 14.5680 16.2271 16.2271 17.0287 17.0287 18.2304 18.2304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2511 0.7839 ( 1051 PWs) bands (ev): -15.7136 -15.7136 -15.2174 -15.2174 -1.8808 -1.8808 -1.5692 -1.5692 -0.5782 -0.5782 0.9759 0.9759 1.3937 1.3937 1.8939 1.8939 13.7043 13.7043 15.1823 15.1823 15.8220 15.8220 17.4447 17.4447 18.5240 18.5240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.2511 1.0191 ( 1060 PWs) bands (ev): -15.3953 -15.3953 -15.0610 -15.0610 -1.9849 -1.9849 -1.6692 -1.6692 -0.3040 -0.3040 0.2018 0.2018 0.7622 0.7622 1.5964 1.5964 13.3492 13.3492 14.0818 14.0818 14.8705 14.8705 16.9232 16.9232 18.5102 18.5102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2450 0.2450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2511 1.2543 ( 1062 PWs) bands (ev): -15.1640 -15.1640 -14.9962 -14.9962 -1.7387 -1.7387 -1.4823 -1.4823 -0.6454 -0.6454 -0.4525 -0.4525 0.7049 0.7049 1.3070 1.3070 12.9592 12.9592 13.0790 13.0790 14.6837 14.6837 16.6957 16.6957 17.4537 17.4537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.2511 1.4895 ( 1062 PWs) bands (ev): -15.1203 -15.1203 -14.9952 -14.9952 -1.6102 -1.6102 -1.4209 -1.4209 -0.8103 -0.8103 -0.5989 -0.5989 0.7775 0.7775 1.2257 1.2257 12.8506 12.8506 12.9328 12.9328 14.7923 14.7923 16.5237 16.5237 17.2968 17.2968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.2511-1.0975 ( 1063 PWs) bands (ev): -15.3050 -15.3050 -15.0279 -15.0279 -1.9397 -1.9397 -1.6307 -1.6307 -0.3162 -0.3162 -0.0549 -0.0549 0.6549 0.6549 1.5000 1.5000 13.2415 13.2415 13.6646 13.6646 14.6768 14.6768 16.8757 16.8757 18.1623 18.1623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.2511-0.8623 ( 1056 PWs) bands (ev): -15.6024 -15.6024 -15.1576 -15.1576 -1.9501 -1.9501 -1.6393 -1.6393 -0.4794 -0.4794 0.7325 0.7325 1.1678 1.1678 1.7895 1.7895 13.5534 13.5534 14.9716 14.9716 15.4646 15.4646 17.1854 17.1854 18.7582 18.7583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.2511-0.6272 ( 1046 PWs) bands (ev): -15.9365 -15.9365 -15.3488 -15.3488 -1.7550 -1.7550 -1.3038 -1.3038 -0.6234 -0.6234 1.3564 1.3564 1.7871 1.7871 2.1404 2.1404 14.1621 14.1621 14.8869 14.8869 16.3805 16.3805 17.1532 17.1532 18.4348 18.4348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2511-0.3920 ( 1044 PWs) bands (ev): -16.2275 -16.2275 -15.5373 -15.5373 -1.8927 -1.8927 -0.5408 -0.5408 -0.0793 -0.0793 1.6161 1.6161 2.1035 2.1035 2.4280 2.4280 13.8877 13.8877 15.2230 15.2230 15.5866 15.5866 16.9734 16.9734 17.8669 17.8669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.2511-0.1568 ( 1050 PWs) bands (ev): -16.4069 -16.4069 -15.6609 -15.6609 -2.0899 -2.0899 0.4092 0.4092 0.7957 0.7957 1.6518 1.6518 1.9576 1.9576 2.2513 2.2513 13.2748 13.2748 15.2115 15.2116 16.2919 16.2919 16.6967 16.6967 17.3403 17.3403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.2511 0.0784 ( 1053 PWs) bands (ev): -16.4339 -16.4339 -15.6798 -15.6798 -2.1225 -2.1225 0.6657 0.6657 1.0222 1.0222 1.6343 1.6343 1.8481 1.8481 2.1292 2.1292 13.2016 13.2016 15.2368 15.2368 16.4030 16.4030 16.5322 16.5322 17.4801 17.4801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.0835 0.4704 ( 1048 PWs) bands (ev): -16.1965 -16.1965 -15.5567 -15.5567 -1.7681 -1.7681 -0.2373 -0.2373 0.3131 0.3131 1.2788 1.2788 1.6773 1.6773 2.0133 2.0133 14.1298 14.1298 15.5907 15.5907 15.9890 15.9890 17.0671 17.0671 18.1987 18.1987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0094 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0835 0.7055 ( 1056 PWs) bands (ev): -15.8347 -15.8347 -15.3018 -15.3018 -1.4855 -1.4855 -0.9971 -0.9971 -0.2953 -0.2953 0.6093 0.6093 1.0491 1.0491 1.8058 1.8058 14.4782 14.4782 15.0592 15.0592 15.9477 15.9477 17.1030 17.1030 18.8372 18.8372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0835 0.9407 ( 1060 PWs) bands (ev): -15.4440 -15.4440 -15.0576 -15.0576 -1.5864 -1.5864 -1.4075 -1.4075 -0.4451 -0.4451 -0.0964 -0.0964 0.4971 0.4971 1.6591 1.6591 13.7801 13.7801 14.1297 14.1297 14.6896 14.6896 16.7020 16.7020 18.6598 18.6598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0835 1.1759 ( 1061 PWs) bands (ev): -15.1195 -15.1195 -14.9065 -14.9065 -1.7043 -1.7043 -1.5411 -1.5411 -0.8146 -0.8146 -0.6301 -0.6301 0.6282 0.6282 1.4389 1.4389 12.7449 12.7449 12.7752 12.7752 14.6475 14.6475 16.4995 16.4995 17.8583 17.8584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.0835 1.4111 ( 1059 PWs) bands (ev): -14.9649 -14.9649 -14.8848 -14.8848 -1.6747 -1.6747 -1.5228 -1.5228 -1.0912 -1.0912 -0.8704 -0.8704 0.9148 0.9148 1.2166 1.2166 12.2684 12.2684 12.2931 12.2931 14.9577 14.9577 16.2142 16.2142 17.3509 17.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.0835-0.2352 ( 1052 PWs) bands (ev): -16.4485 -16.4485 -15.7449 -15.7449 -2.0549 -2.0549 0.5979 0.5979 1.0751 1.0751 1.6705 1.6705 1.9998 1.9998 2.3214 2.3214 13.1041 13.1041 14.8141 14.8141 16.1838 16.1838 16.4206 16.4206 17.4243 17.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.0835-0.0000 ( 1057 PWs) bands (ev): -16.5383 -16.5383 -15.8137 -15.8137 -2.1636 -2.1636 0.9831 0.9831 1.4460 1.4460 1.8836 1.8836 2.1838 2.1838 2.2446 2.2446 12.6718 12.6718 14.4026 14.4026 15.6089 15.6089 16.1349 16.1349 17.5161 17.5161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222 0.0842 0.6272 ( 1057 PWs) bands (ev): -15.9485 -15.9485 -15.4330 -15.4330 -1.4160 -1.4160 -0.3111 -0.3111 0.0552 0.0552 0.6584 0.6584 0.8115 0.8115 1.6604 1.6604 14.6462 14.6462 15.2370 15.2370 16.3028 16.3028 17.2212 17.2212 18.5678 18.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0842 0.8623 ( 1057 PWs) bands (ev): -15.5418 -15.5418 -15.1467 -15.1467 -1.2725 -1.2725 -0.9576 -0.9576 -0.5653 -0.5653 -0.1221 -0.1221 0.3964 0.3964 1.5999 1.5999 14.1754 14.1754 14.5141 14.5141 14.7553 14.7553 16.8282 16.8282 18.2270 18.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222 0.0842 1.0975 ( 1057 PWs) bands (ev): -15.1686 -15.1686 -14.9285 -14.9285 -1.5329 -1.5329 -1.3512 -1.3512 -0.9573 -0.9573 -0.6661 -0.6661 0.5649 0.5649 1.4648 1.4648 12.9268 12.9268 12.9609 12.9609 14.5937 14.5937 16.4788 16.4788 18.0213 18.0213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0842 1.3327 ( 1062 PWs) bands (ev): -14.9229 -14.9229 -14.8612 -14.8612 -1.7141 -1.7141 -1.5413 -1.5413 -1.1574 -1.1574 -0.9159 -0.9159 0.9573 0.9573 1.2084 1.2084 12.1260 12.1260 12.1393 12.1393 15.1326 15.1326 15.6907 15.6907 18.2168 18.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0842 1.5679 ( 1067 PWs) bands (ev): -14.9860 -14.9860 -14.8632 -14.8632 -1.6772 -1.6772 -1.5021 -1.5021 -1.1160 -1.1160 -0.8661 -0.8661 0.8264 0.8264 1.3071 1.3071 12.2926 12.2926 12.3097 12.3097 14.8996 14.8996 15.9794 15.9794 18.1729 18.1735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0842 1.8031 ( 1054 PWs) bands (ev): -15.2830 -15.2830 -14.9880 -14.9880 -1.4340 -1.4340 -1.2437 -1.2437 -0.8457 -0.8457 -0.5161 -0.5161 0.4595 0.4595 1.5224 1.5224 13.3362 13.3362 13.4433 13.4433 14.5387 14.5387 16.6493 16.6493 17.9962 17.9962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0842-0.7839 ( 1055 PWs) bands (ev): -15.6787 -15.6787 -15.2392 -15.2392 -1.2681 -1.2681 -0.7675 -0.7675 -0.3876 -0.3876 0.1170 0.1170 0.4727 0.4727 1.6240 1.6240 14.4888 14.4888 14.7374 14.7374 15.3266 15.3266 16.9279 16.9279 18.4251 18.4251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0842-0.5488 ( 1049 PWs) bands (ev): -16.0744 -16.0744 -15.5273 -15.5273 -1.5287 -1.5287 -0.0638 -0.0638 0.3082 0.3082 0.9475 0.9475 1.0322 1.0322 1.6856 1.6856 14.4959 14.4959 15.5572 15.5572 16.3684 16.3684 17.1821 17.1821 18.5566 18.5566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0842-0.3136 ( 1054 PWs) bands (ev): -16.3797 -16.3797 -15.7640 -15.7640 -1.8536 -1.8536 0.5939 0.5939 1.0649 1.0649 1.5724 1.5724 1.8005 1.8005 1.9600 1.9600 13.5329 13.5329 15.0779 15.0779 16.0912 16.0912 16.6960 16.6960 17.5911 17.5911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222 0.0842-0.0784 ( 1060 PWs) bands (ev): -16.5315 -16.5315 -15.8851 -15.8851 -2.0289 -2.0289 0.8801 0.8801 1.5294 1.5294 1.8276 1.8276 2.3171 2.3171 2.3667 2.3667 12.7103 12.7103 14.0840 14.0840 15.3138 15.3138 16.1398 16.1398 17.6767 17.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2168 0.2168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0842 0.1568 ( 1049 PWs) bands (ev): -16.5005 -16.5005 -15.8602 -15.8602 -1.9926 -1.9926 0.8296 0.8296 1.4296 1.4296 1.7659 1.7659 2.2068 2.2068 2.2674 2.2674 12.8980 12.8980 14.3018 14.3018 15.4811 15.4811 16.3283 16.3283 17.7817 17.7817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222 0.0842 0.3920 ( 1053 PWs) bands (ev): -16.2926 -16.2926 -15.6954 -15.6954 -1.7560 -1.7560 0.4043 0.4043 0.8260 0.8260 1.4310 1.4310 1.5371 1.5371 1.8192 1.8192 13.8988 13.8988 15.5452 15.5452 16.4078 16.4078 16.5042 16.5042 17.9563 17.9563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222 0.2519 0.7839 ( 1057 PWs) bands (ev): -15.6466 -15.6466 -15.2790 -15.2790 -1.3962 -1.3962 -1.2150 -1.2150 -0.2153 -0.2153 0.3073 0.3073 0.9016 0.9016 1.5079 1.5079 13.9082 13.9082 14.8542 14.8542 15.6915 15.6915 17.0723 17.0723 18.6016 18.6016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222 0.2519 1.0191 ( 1056 PWs) bands (ev): -15.2902 -15.2902 -15.0299 -15.0299 -1.6688 -1.6688 -1.4661 -1.4661 -0.5104 -0.5104 -0.2699 -0.2699 0.5849 0.5849 1.4357 1.4357 13.3438 13.3438 13.6208 13.6208 14.4725 14.4725 16.7498 16.7498 17.9510 17.9510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2519 1.2543 ( 1064 PWs) bands (ev): -15.0421 -15.0421 -14.8872 -14.8872 -1.6970 -1.6970 -1.5391 -1.5391 -0.9661 -0.9661 -0.7458 -0.7458 0.7549 0.7549 1.3438 1.3438 12.5057 12.5057 12.5241 12.5241 14.6703 14.6703 16.2681 16.2681 18.0388 18.0390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2519 1.4895 ( 1065 PWs) bands (ev): -15.0005 -15.0005 -14.8689 -14.8689 -1.6828 -1.6828 -1.5174 -1.5174 -1.0724 -1.0724 -0.8351 -0.8351 0.8068 0.8068 1.3176 1.3176 12.3478 12.3478 12.3628 12.3628 14.8260 14.8260 16.0686 16.0686 18.1407 18.1410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2519 1.7247 ( 1059 PWs) bands (ev): -15.1907 -15.1907 -14.9678 -14.9678 -1.7031 -1.7031 -1.5154 -1.5154 -0.6716 -0.6716 -0.4451 -0.4451 0.6211 0.6211 1.4078 1.4078 13.0407 13.0407 13.1698 13.1698 14.4372 14.4372 16.6480 16.6480 17.8832 17.8832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2519 1.9599 ( 1062 PWs) bands (ev): -15.5219 -15.5219 -15.1882 -15.1882 -1.5038 -1.5038 -1.3138 -1.3138 -0.2761 -0.2761 0.0954 0.0954 0.7242 0.7242 1.4816 1.4816 13.7604 13.7604 14.5368 14.5368 15.1307 15.1307 16.9199 16.9199 18.3643 18.3643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222 0.2519-0.6272 ( 1051 PWs) bands (ev): -15.8957 -15.8957 -15.4679 -15.4679 -1.3366 -1.3366 -0.8671 -0.8671 -0.0009 -0.0009 0.7442 0.7442 1.2903 1.2903 1.6392 1.6392 14.2095 14.2095 15.1557 15.1557 16.5259 16.5259 17.1927 17.1927 18.8121 18.8122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2519-0.3920 ( 1050 PWs) bands (ev): -16.2176 -16.2176 -15.7235 -15.7235 -1.5448 -1.5448 -0.0936 -0.0936 0.6375 0.6375 1.1854 1.1854 1.7120 1.7120 2.1449 2.1449 14.0357 14.0357 15.2305 15.2305 16.0194 16.0194 16.7075 16.7075 17.8227 17.8227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9060 0.9060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2519-0.1568 ( 1046 PWs) bands (ev): -16.4140 -16.4140 -15.8841 -15.8841 -1.7379 -1.7379 0.5178 0.5178 1.2006 1.2006 1.5876 1.5876 2.0397 2.0397 2.3920 2.3920 13.3095 13.3095 14.4130 14.4130 15.6667 15.6667 16.6685 16.6685 17.3656 17.3656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222 0.2519 0.0784 ( 1051 PWs) bands (ev): -16.4434 -16.4434 -15.9084 -15.9084 -1.7688 -1.7688 0.5941 0.5941 1.3462 1.3462 1.6522 1.6522 2.1439 2.1439 2.3562 2.3562 13.1868 13.1868 14.2596 14.2596 15.4742 15.4742 16.5566 16.5566 17.6846 17.6846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222 0.2519 0.3136 ( 1045 PWs) bands (ev): -16.2998 -16.2998 -15.7903 -15.7903 -1.6221 -1.6221 0.1610 0.1610 0.8518 0.8518 1.3052 1.3052 1.8417 1.8417 2.2818 2.2818 13.7678 13.7678 14.9409 14.9409 16.2624 16.2624 16.3781 16.3781 17.4433 17.4433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222 0.2519 0.5488 ( 1050 PWs) bands (ev): -16.0130 -16.0130 -15.5598 -15.5598 -1.3881 -1.3881 -0.6261 -0.6261 0.1851 0.1851 0.9299 0.9299 1.4374 1.4374 1.7896 1.7896 14.2951 14.2951 15.2340 15.2340 16.3622 16.3622 17.1627 17.1627 18.8000 18.8002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4195 0.9407 ( 1065 PWs) bands (ev): -15.4474 -15.4474 -15.1578 -15.1578 -2.0034 -2.0034 -1.6684 -1.6684 -0.1751 -0.1751 0.4062 0.4062 1.0017 1.0017 1.4985 1.4985 13.2200 13.2200 14.5138 14.5138 15.3028 15.3028 16.8624 16.8624 18.7981 18.7981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222 0.4195 1.1759 ( 1061 PWs) bands (ev): -15.2526 -15.2526 -14.9786 -14.9786 -1.8178 -1.8178 -1.6027 -1.6027 -0.4734 -0.4734 -0.2685 -0.2685 0.5686 0.5686 1.5056 1.5056 13.2083 13.2083 13.3800 13.3800 14.4892 14.4892 16.6807 16.6807 18.2447 18.2447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4195 1.4111 ( 1060 PWs) bands (ev): -15.1837 -15.1837 -14.9123 -14.9123 -1.5255 -1.5255 -1.3532 -1.3532 -0.9460 -0.9460 -0.6864 -0.6864 0.4963 0.4963 1.5386 1.5386 12.9176 12.9176 12.9546 12.9546 14.7547 14.7547 16.4232 16.4232 18.1322 18.1322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4195 2.1166 ( 1058 PWs) bands (ev): -15.7228 -15.7228 -15.3995 -15.3995 -1.7828 -1.7828 -1.4374 -1.4374 -0.2191 -0.2191 0.8549 0.8549 1.5117 1.5117 1.9167 1.9167 13.2767 13.2767 15.2953 15.2953 16.9020 16.9020 17.0336 17.0336 18.7434 18.7435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222 0.4195-0.4704 ( 1049 PWs) bands (ev): -16.0020 -16.0020 -15.6399 -15.6399 -1.3761 -1.3761 -0.9989 -0.9989 -0.0130 -0.0130 0.9205 0.9205 1.9201 1.9201 2.4177 2.4177 13.7339 13.7339 14.9916 14.9916 16.0373 16.0373 17.2469 17.2469 18.3214 18.3214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222 0.4195-0.2352 ( 1044 PWs) bands (ev): -16.2062 -16.2062 -15.8154 -15.8154 -1.3725 -1.3725 -0.1961 -0.1961 0.6110 0.6110 1.0605 1.0605 1.9171 1.9171 2.4316 2.4316 13.9466 13.9466 14.7724 14.7724 16.0863 16.0863 16.5915 16.5915 17.4997 17.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4195-0.0000 ( 1049 PWs) bands (ev): -16.2806 -16.2806 -15.8796 -15.8796 -1.4168 -1.4168 0.2424 0.2424 1.0343 1.0343 1.3291 1.3291 1.8622 1.8622 1.9749 1.9749 13.9867 13.9867 14.8906 14.8906 15.9217 15.9217 16.6514 16.6514 17.4107 17.4107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.9218-0.3136 ( 1057 PWs) bands (ev): -15.4953 -15.4953 -15.1048 -15.1048 -1.9878 -1.9878 -1.6726 -1.6726 -0.3753 -0.3753 0.4700 0.4700 0.9472 0.9472 1.6921 1.6921 13.4426 13.4426 14.5447 14.5447 15.1549 15.1549 17.0080 17.0080 18.7103 18.7103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.9218-0.0784 ( 1060 PWs) bands (ev): -15.4489 -15.4489 -15.0255 -15.0255 -1.4398 -1.4398 -1.1932 -1.1932 -0.5936 -0.5936 -0.3102 -0.3102 0.2970 0.2970 1.7505 1.7505 13.8786 13.8786 13.9389 13.9389 14.8733 14.8733 16.6130 16.6130 18.1889 18.1889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.9218 0.1568 ( 1056 PWs) bands (ev): -15.4581 -15.4581 -15.0417 -15.0417 -1.6082 -1.6082 -1.3740 -1.3740 -0.4876 -0.4876 -0.0886 -0.0886 0.4510 0.4510 1.7333 1.7333 13.8351 13.8351 14.0714 14.0714 14.7993 14.7993 16.7797 16.7797 18.2580 18.2580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4107 0.4107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.9218 0.3920 ( 1059 PWs) bands (ev): -15.5237 -15.5237 -15.1503 -15.1503 -2.1341 -2.1341 -1.7704 -1.7704 -0.3421 -0.3421 0.7213 0.7213 1.2139 1.2139 1.7064 1.7064 13.2003 13.2003 14.8342 14.8342 15.5524 15.5524 17.1332 17.1332 18.8185 18.8185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.9218 0.6272 ( 1057 PWs) bands (ev): -15.6459 -15.6459 -15.3281 -15.3281 -2.2804 -2.2804 -1.8009 -1.8009 -0.2824 -0.2824 0.9905 0.9905 1.7982 1.7982 2.2077 2.2077 12.7444 12.7444 15.4828 15.4828 16.9831 16.9831 17.2710 17.2710 18.4996 18.4996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.9218 0.8623 ( 1054 PWs) bands (ev): -15.8049 -15.8049 -15.5281 -15.5281 -1.9536 -1.9536 -1.4521 -1.4521 -0.2371 -0.2371 0.8409 0.8409 2.1293 2.1293 2.6145 2.6145 12.8828 12.8828 15.3893 15.3893 16.1885 16.1885 17.5708 17.5708 18.5117 18.5117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.9218-1.7247 ( 1052 PWs) bands (ev): -15.9531 -15.9531 -15.6936 -15.6936 -1.3179 -1.3179 -0.9261 -0.9261 0.0197 0.0197 0.7391 0.7391 1.8989 1.8989 2.4326 2.4326 13.5984 13.5984 14.9989 14.9989 16.2683 16.2683 17.2802 17.2802 18.1976 18.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.9218-1.4895 ( 1054 PWs) bands (ev): -16.0349 -16.0349 -15.7790 -15.7790 -1.0464 -1.0464 -0.2612 -0.2612 0.4904 0.4904 0.9475 0.9475 1.3225 1.3225 1.7429 1.7429 14.5109 14.5109 15.2179 15.2179 16.2496 16.2496 16.7104 16.7104 18.3350 18.3351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.9218-1.2543 ( 1050 PWs) bands (ev): -16.0177 -16.0177 -15.7614 -15.7614 -1.0816 -1.0816 -0.4678 -0.4678 0.3644 0.3644 0.8369 0.8369 1.4770 1.4770 2.0033 2.0033 14.2432 14.2432 15.1266 15.1266 16.2652 16.2652 16.9583 16.9583 18.1223 18.1223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.9218-1.0191 ( 1052 PWs) bands (ev): -15.9086 -15.9086 -15.6455 -15.6455 -1.5321 -1.5321 -1.1078 -1.1078 -0.1133 -0.1133 0.7556 0.7556 2.0440 2.0440 2.5631 2.5631 13.3073 13.3073 15.0500 15.0500 16.2335 16.2335 17.3329 17.3329 18.4061 18.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.9218-0.7839 ( 1056 PWs) bands (ev): -15.7503 -15.7503 -15.4625 -15.4625 -2.1121 -2.1121 -1.6023 -1.6023 -0.2582 -0.2582 0.8963 0.8963 2.0702 2.0702 2.5357 2.5357 12.7668 12.7668 15.5507 15.5507 16.2977 16.2977 17.8208 17.8208 18.2348 18.2348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.9218-0.5488 ( 1058 PWs) bands (ev): -15.5995 -15.5995 -15.2636 -15.2636 -2.2844 -2.2844 -1.8364 -1.8364 -0.2970 -0.2970 0.9894 0.9894 1.6224 1.6224 1.9941 1.9941 12.8366 12.8366 15.3267 15.3267 16.5869 16.5869 17.4420 17.4420 18.1817 18.1818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.7541-0.1568 ( 1054 PWs) bands (ev): -15.7329 -15.7329 -15.1800 -15.1800 -1.5568 -1.5568 -1.0688 -1.0688 -0.5249 -0.5249 0.4212 0.4212 0.7467 0.7467 1.9182 1.9182 14.5104 14.5104 15.0935 15.0935 15.2166 15.2166 17.0279 17.0279 18.4666 18.4667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.7541 0.0784 ( 1061 PWs) bands (ev): -15.7360 -15.7360 -15.1736 -15.1736 -1.4607 -1.4607 -0.8122 -0.8122 -0.3941 -0.3941 0.1388 0.1388 0.4531 0.4531 1.9272 1.9272 14.7345 14.7345 15.0799 15.0799 15.2053 15.2053 16.6288 16.6288 18.6164 18.6164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.7541 0.3136 ( 1051 PWs) bands (ev): -15.7230 -15.7230 -15.2065 -15.2065 -1.9082 -1.9082 -1.5209 -1.5209 -0.6468 -0.6468 1.0014 1.0014 1.3842 1.3842 1.9324 1.9324 13.7232 13.7232 15.3269 15.3269 15.6625 15.6625 17.7340 17.7340 18.4821 18.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.7541 0.5488 ( 1052 PWs) bands (ev): -15.7101 -15.7101 -15.2832 -15.2832 -2.3715 -2.3715 -1.8945 -1.8945 -0.5515 -0.5515 1.2670 1.2670 2.0328 2.0328 2.4016 2.4016 12.7982 12.7982 15.7218 15.7218 16.6128 16.6128 17.0455 17.0455 18.6030 18.6032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.7541 0.7839 ( 1056 PWs) bands (ev): -15.7156 -15.7156 -15.3988 -15.3988 -2.3972 -2.3972 -1.8283 -1.8283 -0.3576 -0.3576 1.0252 1.0252 2.2578 2.2578 2.6961 2.6961 12.4870 12.4870 15.8463 15.8463 16.2702 16.2702 17.3523 17.3523 18.4673 18.4673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.7541 1.0191 ( 1059 PWs) bands (ev): -15.7378 -15.7378 -15.5259 -15.5259 -1.9351 -1.9351 -1.3546 -1.3546 -0.1486 -0.1486 0.7326 0.7326 1.8671 1.8671 2.3645 2.3645 12.8662 12.8662 15.6039 15.6039 16.4980 16.4980 17.8746 17.8746 18.1233 18.1233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.7541-1.5679 ( 1052 PWs) bands (ev): -15.7555 -15.7555 -15.6204 -15.6204 -1.1533 -1.1533 -0.7577 -0.7577 0.1084 0.1084 0.5269 0.5269 1.1094 1.1094 1.5841 1.5841 13.8236 13.8236 15.1957 15.1957 16.7848 16.7848 17.1981 17.1981 19.0694 19.0694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.7541-1.3327 ( 1055 PWs) bands (ev): -15.7578 -15.7578 -15.6363 -15.6363 -0.9289 -0.9289 -0.6356 -0.6356 0.1503 0.1503 0.5307 0.5307 0.9512 0.9512 1.3204 1.3204 14.2088 14.2088 14.9298 14.9298 16.7848 16.7848 17.1020 17.1020 19.1532 19.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.7541-1.0975 ( 1053 PWs) bands (ev): -15.7453 -15.7453 -15.5633 -15.5633 -1.6927 -1.6927 -1.1430 -1.1430 -0.0707 -0.0707 0.6475 0.6475 1.6236 1.6236 2.1349 2.1349 13.1338 13.1338 15.5141 15.5141 16.6219 16.6219 17.6292 17.6292 18.4173 18.4173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.7541-0.8623 ( 1058 PWs) bands (ev): -15.7220 -15.7220 -15.4419 -15.4419 -2.2941 -2.2941 -1.7088 -1.7088 -0.2892 -0.2892 0.9253 0.9253 2.1957 2.1957 2.6542 2.6542 12.5377 12.5377 15.7700 15.7700 16.2879 16.2879 17.5424 17.5424 18.3976 18.3976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.7541-0.6272 ( 1054 PWs) bands (ev): -15.7095 -15.7095 -15.3183 -15.3183 -2.4356 -2.4356 -1.9232 -1.9232 -0.4909 -0.4909 1.2059 1.2059 2.1688 2.1688 2.5631 2.5631 12.6191 12.6191 15.8001 15.8001 16.6706 16.6706 16.9184 16.9184 18.5109 18.5109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.7541-0.3920 ( 1050 PWs) bands (ev): -15.7176 -15.7176 -15.2270 -15.2270 -2.0969 -2.0969 -1.6899 -1.6899 -0.6378 -0.6378 1.1982 1.1982 1.6474 1.6474 2.0245 2.0245 13.3586 13.3586 15.4837 15.4837 15.9602 15.9602 17.9081 17.9081 18.1035 18.1036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.5865-0.0000 ( 1049 PWs) bands (ev): -16.0207 -16.0207 -15.3465 -15.3465 -1.6904 -1.6904 -0.1575 -0.1575 0.1216 0.1216 0.5187 0.5187 0.6959 0.6959 2.0388 2.0388 14.7283 14.7283 15.8149 15.8149 16.0715 16.0715 16.8027 16.8027 18.9878 18.9878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5865 0.2352 ( 1051 PWs) bands (ev): -15.9814 -15.9814 -15.3361 -15.3361 -1.7366 -1.7366 -0.9282 -0.9282 -0.5656 -0.5656 1.2200 1.2200 1.5176 1.5176 2.0838 2.0838 14.6217 14.6217 14.9345 14.9345 16.1233 16.1233 17.7902 17.7902 17.9176 17.9176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5865 0.4704 ( 1055 PWs) bands (ev): -15.8789 -15.8789 -15.3164 -15.3164 -2.0968 -2.0968 -1.6284 -1.6284 -0.8376 -0.8376 1.5179 1.5179 2.1603 2.1603 2.4926 2.4926 13.3983 13.3983 15.4520 15.4520 16.1170 16.1170 16.8799 16.8799 18.2055 18.2055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.5865 0.7055 ( 1049 PWs) bands (ev): -15.7509 -15.7509 -15.3126 -15.3126 -2.4268 -2.4268 -1.9147 -1.9147 -0.6118 -0.6118 1.3155 1.3155 2.2708 2.2708 2.6502 2.6502 12.6874 12.6874 16.0432 16.0432 16.3765 16.3765 16.5762 16.5762 18.4818 18.4818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.5865 0.9407 ( 1058 PWs) bands (ev): -15.6340 -15.6340 -15.3411 -15.3411 -2.3115 -2.3115 -1.7450 -1.7450 -0.2796 -0.2796 0.9639 0.9639 1.7925 1.7925 2.2112 2.2112 12.6344 12.6344 15.6896 15.6896 17.0433 17.0434 17.1395 17.1395 18.6060 18.6061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.5865 1.1759 ( 1057 PWs) bands (ev): -15.5419 -15.5419 -15.3973 -15.3973 -1.7368 -1.7368 -1.2083 -1.2083 -0.0068 -0.0068 0.4256 0.4256 1.0875 1.0875 1.4411 1.4411 13.2105 13.2105 14.9359 14.9359 16.4614 16.4614 17.1383 17.1383 19.1685 19.1685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.5865-1.4111 ( 1060 PWs) bands (ev): -15.4662 -15.4662 -15.4660 -15.4660 -1.0310 -1.0310 -0.9171 -0.9171 -0.1745 -0.1745 0.1089 0.1089 0.7919 0.7919 0.9690 0.9690 14.1097 14.1097 14.1147 14.1147 16.3692 16.3692 16.3846 16.3846 19.3077 19.3077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0403 0.0403 0.0283 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4188 0.1568 ( 1052 PWs) bands (ev): -16.2361 -16.2361 -15.5082 -15.5082 -1.9327 -1.9327 -0.1102 -0.1102 0.1896 0.1896 1.3882 1.3882 1.6619 1.6619 2.1361 2.1361 14.0105 14.0105 15.7789 15.7789 16.0210 16.0210 17.2524 17.2524 17.8694 17.8694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9840 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4188 0.3920 ( 1046 PWs) bands (ev): -16.0959 -16.0959 -15.4301 -15.4301 -1.8618 -1.8618 -1.0576 -1.0576 -0.6393 -0.6393 1.6449 1.6449 2.1780 2.1780 2.4948 2.4948 14.2211 14.2211 14.6371 14.6371 15.9035 15.9035 17.0546 17.0546 17.7599 17.7599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4188 0.6272 ( 1052 PWs) bands (ev): -15.8756 -15.8756 -15.3203 -15.3203 -2.0857 -2.0857 -1.6515 -1.6515 -0.8074 -0.8074 1.4993 1.4993 2.1570 2.1570 2.4930 2.4930 13.4096 13.4096 15.3067 15.3067 16.2708 16.2708 16.8396 16.8396 18.2631 18.2631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.4188 0.8623 ( 1053 PWs) bands (ev): -15.6338 -15.6338 -15.2253 -15.2253 -2.2800 -2.2800 -1.8277 -1.8277 -0.4724 -0.4724 1.1178 1.1178 1.6558 1.6558 2.0097 2.0097 12.9631 12.9631 15.4569 15.4569 16.2337 16.2337 17.7512 17.7512 18.1239 18.1239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.4188 1.0975 ( 1058 PWs) bands (ev): -15.4260 -15.4260 -15.1809 -15.1809 -2.0528 -2.0528 -1.5939 -1.5939 -0.1443 -0.1443 0.3802 0.3802 1.0186 1.0186 1.4503 1.4503 13.0728 13.0728 14.4462 14.4462 15.4943 15.4943 17.1161 17.1161 18.8087 18.8087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.4188 1.3327 ( 1063 PWs) bands (ev): -15.2923 -15.2923 -15.1947 -15.1947 -1.4639 -1.4639 -1.1911 -1.1911 -0.4795 -0.4795 -0.2410 -0.2410 0.7737 0.7737 1.0872 1.0872 13.4288 13.4288 13.6933 13.6933 15.2586 15.2586 16.2068 16.2068 18.3692 18.3692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.4188-1.2543 ( 1064 PWs) bands (ev): -15.3257 -15.3257 -15.1855 -15.1855 -1.6812 -1.6812 -1.2930 -1.2930 -0.2927 -0.2927 -0.0899 -0.0899 0.7759 0.7759 1.1831 1.1831 13.3146 13.3146 13.8832 13.8832 15.2169 15.2169 16.5374 16.5374 18.4129 18.4129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.4188-1.0191 ( 1056 PWs) bands (ev): -15.4888 -15.4888 -15.1888 -15.1888 -2.1778 -2.1778 -1.7127 -1.7127 -0.2256 -0.2256 0.6598 0.6598 1.2255 1.2255 1.6177 1.6177 12.9843 12.9843 14.7990 14.7990 15.7699 15.7699 17.2989 17.2990 18.9138 18.9139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.4188-0.7839 ( 1051 PWs) bands (ev): -15.7130 -15.7130 -15.2526 -15.2526 -2.2561 -2.2561 -1.8157 -1.8157 -0.6026 -0.6026 1.2792 1.2792 1.8561 1.8561 2.2037 2.2037 13.0469 13.0469 15.6184 15.6184 16.2857 16.2857 17.4826 17.4826 18.3605 18.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.4188-0.5488 ( 1050 PWs) bands (ev): -15.9545 -15.9545 -15.3576 -15.3576 -1.9753 -1.9753 -1.5018 -1.5018 -0.8405 -0.8405 1.5717 1.5717 2.2291 2.2291 2.5589 2.5589 13.6799 13.6799 15.0000 15.0000 16.1479 16.1479 16.8101 16.8101 18.0408 18.0408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222-0.4188-0.3136 ( 1043 PWs) bands (ev): -16.1540 -16.1540 -15.4618 -15.4618 -1.8731 -1.8731 -0.7657 -0.7657 -0.4077 -0.4077 1.6296 1.6296 2.0581 2.0581 2.3760 2.3760 14.1712 14.1712 14.9305 14.9305 15.8838 15.8838 17.1710 17.1710 17.7376 17.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4188-0.0784 ( 1046 PWs) bands (ev): -16.2574 -16.2574 -15.5206 -15.5206 -1.9539 -1.9539 0.1964 0.1964 0.4847 0.4847 1.1870 1.1870 1.4036 1.4036 2.0867 2.0867 13.9776 13.9776 16.0608 16.0608 16.1869 16.1869 17.2306 17.2306 17.9288 17.9288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3767 0.4704 ( 1052 PWs) bands (ev): -15.9963 -15.9963 -15.4336 -15.4336 -1.7751 -1.7751 -1.4611 -1.4611 -0.5877 -0.5877 1.4434 1.4434 2.2036 2.2036 2.5718 2.5718 13.9304 13.9304 14.5697 14.5697 16.0226 16.0226 16.9060 16.9060 18.4482 18.4482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.3767 0.7055 ( 1054 PWs) bands (ev): -15.7736 -15.7736 -15.3088 -15.3088 -2.1328 -2.1328 -1.8533 -1.8533 -0.5622 -0.5622 1.2894 1.2894 2.0081 2.0081 2.3719 2.3719 13.2170 13.2170 15.0787 15.0787 16.8978 16.8978 16.9517 16.9518 18.4627 18.4628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.3767 0.9407 ( 1055 PWs) bands (ev): -15.5585 -15.5585 -15.2037 -15.2037 -2.2087 -2.2087 -1.8675 -1.8675 -0.2875 -0.2875 0.8990 0.8990 1.4339 1.4339 1.7994 1.7994 13.0502 13.0502 15.0418 15.0418 16.0393 16.0393 17.1670 17.1670 18.4205 18.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.3767 1.1759 ( 1062 PWs) bands (ev): -15.4061 -15.4061 -15.1427 -15.1427 -1.8341 -1.8341 -1.5196 -1.5196 -0.2020 -0.2020 0.1343 0.1343 0.8088 0.8088 1.4103 1.4103 13.3504 13.3504 14.2386 14.2386 15.0257 15.0257 16.8608 16.8608 18.3566 18.3566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.3767 1.4111 ( 1062 PWs) bands (ev): -15.3509 -15.3509 -15.1247 -15.1247 -1.3208 -1.3208 -1.1632 -1.1632 -0.6560 -0.6560 -0.3011 -0.3011 0.5841 0.5841 1.3085 1.3085 13.6127 13.6127 13.7971 13.7971 14.7565 14.7565 16.7981 16.7981 17.6626 17.6626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3767-0.2352 ( 1046 PWs) bands (ev): -16.1627 -16.1627 -15.5353 -15.5353 -1.7465 -1.7465 -0.5777 -0.5777 0.0287 0.0287 1.3989 1.3989 1.8571 1.8571 2.1935 2.1935 14.1553 14.1553 15.1857 15.1857 15.9000 15.9000 17.0510 17.0510 18.2064 18.2064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3767-0.0000 ( 1055 PWs) bands (ev): -16.2243 -16.2243 -15.5745 -15.5745 -1.7900 -1.7900 0.2563 0.2563 0.5909 0.5909 1.1767 1.1767 1.2657 1.2657 1.8693 1.8693 14.1205 14.1205 15.9827 15.9827 16.2150 16.2150 17.0007 17.0007 18.3699 18.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2090 0.6272 ( 1050 PWs) bands (ev): -15.8899 -15.8899 -15.4036 -15.4036 -1.6133 -1.6133 -1.4396 -1.4396 -0.4079 -0.4079 1.1751 1.1751 1.7428 1.7428 2.1050 2.1050 13.8321 13.8321 14.9943 14.9943 16.6146 16.6146 17.0140 17.0140 18.7839 18.7841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.2090 0.8623 ( 1058 PWs) bands (ev): -15.5736 -15.5736 -15.1901 -15.1901 -1.9163 -1.9163 -1.6972 -1.6972 -0.3194 -0.3194 0.6759 0.6759 1.1915 1.1915 1.6729 1.6729 13.4369 13.4369 14.9046 14.9046 15.6144 15.6144 16.8964 16.8964 18.8935 18.8935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.2090 1.0975 ( 1061 PWs) bands (ev): -15.3050 -15.3050 -15.0279 -15.0279 -1.9046 -1.9046 -1.6794 -1.6794 -0.3129 -0.3129 -0.0368 -0.0368 0.6633 0.6633 1.4821 1.4821 13.2987 13.2987 13.7527 13.7527 14.4976 14.4976 16.6326 16.6326 18.6824 18.6825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2090 1.3327 ( 1054 PWs) bands (ev): -15.1602 -15.1602 -14.9532 -14.9532 -1.5903 -1.5903 -1.4161 -1.4161 -0.8578 -0.8578 -0.5938 -0.5938 0.6358 0.6358 1.3864 1.3864 12.9295 12.9295 13.0202 13.0202 14.5122 14.5122 16.6325 16.6325 17.6290 17.6291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2090 1.5679 ( 1059 PWs) bands (ev): -15.1907 -15.1907 -14.9678 -14.9678 -1.7031 -1.7031 -1.5154 -1.5154 -0.6716 -0.6716 -0.4451 -0.4451 0.6211 0.6211 1.4078 1.4078 13.0407 13.0407 13.1698 13.1698 14.4372 14.4372 16.6480 16.6480 17.8832 17.8832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2090 1.8031 ( 1058 PWs) bands (ev): -15.3842 -15.3842 -15.0732 -15.0732 -1.9535 -1.9535 -1.7185 -1.7185 -0.2458 -0.2458 0.1983 0.1983 0.7855 0.7855 1.5320 1.5320 13.3555 13.3555 14.1553 14.1553 14.7570 14.7570 16.6387 16.6387 19.0054 19.0055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2090-0.7839 ( 1057 PWs) bands (ev): -15.6779 -15.6779 -15.2583 -15.2583 -1.8294 -1.8294 -1.6442 -1.6442 -0.3837 -0.3837 0.8859 0.8859 1.4013 1.4013 1.7845 1.7845 13.5253 13.5253 15.0710 15.0710 16.1292 16.1292 17.1369 17.1369 18.5349 18.5349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.2090-0.5488 ( 1052 PWs) bands (ev): -15.9913 -15.9913 -15.4756 -15.4756 -1.5895 -1.5895 -1.2293 -1.2293 -0.3166 -0.3166 1.2520 1.2520 1.8795 1.8795 2.2628 2.2628 14.0086 14.0086 14.8686 14.8686 16.2087 16.2087 17.0986 17.0986 18.6094 18.6094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9861 0.9861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2090-0.3136 ( 1048 PWs) bands (ev): -16.2431 -16.2431 -15.6605 -15.6605 -1.7209 -1.7209 -0.3624 -0.3624 0.3449 0.3449 1.3545 1.3545 2.0382 2.0382 2.4524 2.4524 13.8050 13.8050 15.1164 15.1164 15.6117 15.6117 16.8699 16.8699 17.7750 17.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.2090-0.0784 ( 1046 PWs) bands (ev): -16.3709 -16.3709 -15.7572 -15.7572 -1.8443 -1.8443 0.4947 0.4947 1.0197 1.0197 1.5271 1.5271 1.7870 1.7870 2.0882 2.0882 13.5437 13.5437 15.0601 15.0601 16.1822 16.1822 16.6004 16.6004 17.5209 17.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.2090 0.1568 ( 1047 PWs) bands (ev): -16.3446 -16.3446 -15.7372 -15.7372 -1.8172 -1.8172 0.2559 0.2559 0.8642 0.8642 1.4354 1.4354 1.8774 1.8774 2.2594 2.2594 13.5837 13.5837 15.0416 15.0416 16.2674 16.2674 16.4706 16.4706 17.4559 17.4559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.2090 0.3920 ( 1048 PWs) bands (ev): -16.1704 -16.1704 -15.6064 -15.6064 -1.6633 -1.6633 -0.6758 -0.6758 0.0799 0.0799 1.3304 1.3304 2.0394 2.0394 2.4499 2.4499 13.9713 13.9713 15.0095 15.0095 15.5851 15.5851 16.9811 16.9811 18.1034 18.1035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0414 0.7839 ( 1057 PWs) bands (ev): -15.6466 -15.6466 -15.2790 -15.2790 -1.3962 -1.3962 -1.2150 -1.2150 -0.2153 -0.2153 0.3073 0.3073 0.9016 0.9016 1.5079 1.5079 13.9082 13.9082 14.8542 14.8542 15.6915 15.6915 17.0723 17.0723 18.6016 18.6016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.0414 1.0191 ( 1056 PWs) bands (ev): -15.2902 -15.2902 -15.0299 -15.0299 -1.6688 -1.6688 -1.4661 -1.4661 -0.5104 -0.5104 -0.2699 -0.2699 0.5849 0.5849 1.4357 1.4357 13.3438 13.3438 13.6208 13.6208 14.4725 14.4725 16.7498 16.7498 17.9510 17.9510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0414 1.2543 ( 1064 PWs) bands (ev): -15.0421 -15.0421 -14.8872 -14.8872 -1.6970 -1.6970 -1.5391 -1.5391 -0.9661 -0.9661 -0.7458 -0.7458 0.7549 0.7549 1.3438 1.3438 12.5057 12.5057 12.5241 12.5241 14.6703 14.6703 16.2681 16.2681 18.0388 18.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0414 1.4895 ( 1065 PWs) bands (ev): -15.0005 -15.0005 -14.8689 -14.8689 -1.6828 -1.6828 -1.5174 -1.5174 -1.0724 -1.0724 -0.8351 -0.8351 0.8068 0.8068 1.3176 1.3176 12.3478 12.3478 12.3628 12.3628 14.8260 14.8260 16.0686 16.0686 18.1406 18.1407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0414 1.7247 ( 1059 PWs) bands (ev): -15.1907 -15.1907 -14.9678 -14.9678 -1.7031 -1.7031 -1.5154 -1.5154 -0.6716 -0.6716 -0.4451 -0.4451 0.6211 0.6211 1.4078 1.4078 13.0407 13.0407 13.1698 13.1698 14.4372 14.4372 16.6480 16.6480 17.8832 17.8832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0414 1.9599 ( 1062 PWs) bands (ev): -15.5219 -15.5219 -15.1882 -15.1882 -1.5038 -1.5038 -1.3138 -1.3138 -0.2761 -0.2761 0.0954 0.0954 0.7242 0.7242 1.4816 1.4816 13.7604 13.7604 14.5368 14.5368 15.1307 15.1307 16.9199 16.9199 18.3643 18.3643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.0414-0.6272 ( 1051 PWs) bands (ev): -15.8957 -15.8957 -15.4679 -15.4679 -1.3366 -1.3366 -0.8671 -0.8671 -0.0009 -0.0009 0.7442 0.7442 1.2903 1.2903 1.6392 1.6392 14.2095 14.2095 15.1557 15.1557 16.5259 16.5259 17.1927 17.1927 18.8122 18.8123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0414-0.3920 ( 1050 PWs) bands (ev): -16.2176 -16.2176 -15.7235 -15.7235 -1.5448 -1.5448 -0.0936 -0.0936 0.6375 0.6375 1.1854 1.1854 1.7120 1.7120 2.1449 2.1449 14.0357 14.0357 15.2305 15.2305 16.0194 16.0194 16.7075 16.7075 17.8227 17.8227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9060 0.9060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0414-0.1568 ( 1046 PWs) bands (ev): -16.4140 -16.4140 -15.8841 -15.8841 -1.7379 -1.7379 0.5178 0.5178 1.2006 1.2006 1.5876 1.5876 2.0397 2.0397 2.3920 2.3920 13.3095 13.3095 14.4130 14.4130 15.6667 15.6667 16.6685 16.6685 17.3656 17.3656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.0414 0.0784 ( 1051 PWs) bands (ev): -16.4434 -16.4434 -15.9084 -15.9084 -1.7688 -1.7688 0.5941 0.5941 1.3462 1.3462 1.6522 1.6522 2.1439 2.1439 2.3562 2.3562 13.1868 13.1868 14.2596 14.2596 15.4742 15.4742 16.5566 16.5566 17.6846 17.6846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.0414 0.3136 ( 1045 PWs) bands (ev): -16.2998 -16.2998 -15.7903 -15.7903 -1.6221 -1.6221 0.1610 0.1610 0.8518 0.8518 1.3052 1.3052 1.8417 1.8417 2.2818 2.2818 13.7678 13.7678 14.9409 14.9409 16.2624 16.2624 16.3781 16.3781 17.4433 17.4433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.0414 0.5488 ( 1050 PWs) bands (ev): -16.0130 -16.0130 -15.5598 -15.5598 -1.3881 -1.3881 -0.6261 -0.6261 0.1851 0.1851 0.9299 0.9299 1.4374 1.4374 1.7896 1.7896 14.2951 14.2951 15.2340 15.2340 16.3622 16.3622 17.1627 17.1627 18.8001 18.8003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1263 0.9407 ( 1062 PWs) bands (ev): -15.3509 -15.3509 -15.1247 -15.1247 -1.3207 -1.3207 -1.1630 -1.1630 -0.6563 -0.6563 -0.3012 -0.3012 0.5841 0.5841 1.3086 1.3086 13.6128 13.6128 13.7972 13.7972 14.7565 14.7565 16.7981 16.7981 17.6626 17.6626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1263 1.1759 ( 1060 PWs) bands (ev): -15.0376 -15.0376 -14.9185 -14.9185 -1.6184 -1.6184 -1.4646 -1.4646 -1.0168 -1.0168 -0.7788 -0.7788 0.8203 0.8203 1.2574 1.2574 12.5191 12.5191 12.5698 12.5698 14.7595 14.7595 16.5553 16.5553 17.1401 17.1401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1263 1.4111 ( 1054 PWs) bands (ev): -14.8811 -14.8811 -14.8810 -14.8810 -1.7187 -1.7187 -1.5697 -1.5697 -1.1524 -1.1524 -0.9446 -0.9446 1.0574 1.0574 1.1206 1.1206 12.0592 12.0592 12.0646 12.0646 15.5162 15.5162 15.5302 15.5302 17.9047 17.9199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1263 2.1166 ( 1056 PWs) bands (ev): -15.7369 -15.7369 -15.4242 -15.4242 -1.1022 -1.1022 -0.6512 -0.6512 -0.1558 -0.1558 0.4228 0.4228 0.7240 0.7240 1.3134 1.3134 14.4575 14.4575 14.6057 14.6057 16.1848 16.1848 17.3053 17.3053 18.5006 18.5006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1263-0.4704 ( 1059 PWs) bands (ev): -16.0971 -16.0971 -15.7229 -15.7229 -1.2616 -1.2616 -0.0312 -0.0312 0.5457 0.5457 1.0897 1.0897 1.3330 1.3330 1.5707 1.5707 14.4904 14.4904 15.4386 15.4386 16.2274 16.2274 16.6801 16.6801 18.5581 18.5582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1263-0.2352 ( 1053 PWs) bands (ev): -16.3483 -16.3483 -15.9379 -15.9379 -1.4804 -1.4804 0.3123 0.3123 1.2417 1.2417 1.4555 1.4555 2.0865 2.0865 2.1634 2.1634 13.6664 13.6664 14.4612 14.4612 15.6321 15.6321 16.9289 16.9289 17.1389 17.1389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.1263-0.0000 ( 1047 PWs) bands (ev): -16.4380 -16.4380 -16.0157 -16.0157 -1.5681 -1.5681 0.3733 0.3733 1.5419 1.5419 1.6748 1.6748 2.4138 2.4138 2.4424 2.4424 13.1364 13.1364 13.8251 13.8251 15.2179 15.2179 16.3183 16.3183 18.0281 18.0283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.2940 1.0975 ( 1062 PWs) bands (ev): -15.1640 -15.1640 -14.9962 -14.9962 -1.7386 -1.7386 -1.4822 -1.4822 -0.6455 -0.6455 -0.4526 -0.4526 0.7050 0.7050 1.3070 1.3070 12.9593 12.9593 13.0791 13.0791 14.6836 14.6836 16.6957 16.6957 17.4537 17.4537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.2940 1.3327 ( 1061 PWs) bands (ev): -15.0103 -15.0103 -14.8586 -14.8586 -1.6655 -1.6655 -1.5441 -1.5441 -1.0275 -1.0275 -0.8717 -0.8717 0.7578 0.7578 1.3685 1.3685 12.2843 12.2843 12.3555 12.3555 15.1748 15.1748 16.3170 16.3170 17.2925 17.2925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.2940 1.5679 ( 1065 PWs) bands (ev): -15.0421 -15.0421 -14.8872 -14.8872 -1.6964 -1.6964 -1.5474 -1.5474 -0.9249 -0.9249 -0.7783 -0.7783 0.7437 0.7437 1.3547 1.3547 12.4456 12.4456 12.4995 12.4995 14.9582 14.9582 16.5870 16.5870 17.1427 17.1428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.2940 1.8031 ( 1058 PWs) bands (ev): -15.2499 -15.2499 -15.0728 -15.0728 -1.7183 -1.7183 -1.4124 -1.4124 -0.4810 -0.4810 -0.2653 -0.2653 0.7003 0.7003 1.2791 1.2791 13.2033 13.2033 13.4932 13.4932 14.7580 14.7580 16.6734 16.6734 17.7728 17.7728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.2940 2.0382 ( 1061 PWs) bands (ev): -15.5720 -15.5720 -15.3603 -15.3603 -1.4477 -1.4477 -1.0829 -1.0829 -0.0745 -0.0745 0.2605 0.2605 0.9337 0.9337 1.2814 1.2814 13.6119 13.6119 14.7209 14.7209 16.0513 16.0513 17.0899 17.0899 18.6885 18.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.2940 2.2734 ( 1052 PWs) bands (ev): -15.9151 -15.9151 -15.6685 -15.6685 -1.0961 -1.0961 -0.6619 -0.6619 0.2149 0.2149 0.7192 0.7192 1.3040 1.3040 1.7955 1.7955 14.0861 14.0861 15.2559 15.2559 16.4603 16.4603 17.1997 17.1997 18.6073 18.6073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1915 0.1915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2940-0.3136 ( 1043 PWs) bands (ev): -16.1881 -16.1881 -15.9160 -15.9160 -1.1438 -1.1438 -0.1237 -0.1237 0.6851 0.6851 1.1826 1.1826 1.8049 1.8049 2.3244 2.3244 14.1119 14.1119 14.7218 14.7218 16.1878 16.1878 16.4060 16.4060 17.3302 17.3302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0344 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2940-0.0784 ( 1050 PWs) bands (ev): -16.3258 -16.3258 -16.0416 -16.0416 -1.2380 -1.2380 0.0396 0.0396 1.2875 1.2875 1.5393 1.5393 2.1807 2.1807 2.4001 2.4001 13.6162 13.6162 14.1187 14.1187 15.5430 15.5430 16.5593 16.5593 17.3629 17.3629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2940 0.1568 ( 1045 PWs) bands (ev): -16.2975 -16.2975 -16.0158 -16.0158 -1.2166 -1.2166 0.0188 0.0188 1.0939 1.0939 1.5052 1.5052 2.0536 2.0536 2.4359 2.4359 13.7021 13.7021 14.3126 14.3126 15.6735 15.6735 16.6883 16.6883 17.0636 17.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.2940 0.3920 ( 1048 PWs) bands (ev): -16.1096 -16.1096 -15.8446 -15.8446 -1.1052 -1.1052 -0.2758 -0.2758 0.5178 0.5178 0.9913 0.9913 1.6507 1.6507 2.1846 2.1846 14.2803 14.2803 14.8934 14.8934 16.2421 16.2421 16.6050 16.6050 17.6812 17.6812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2940 0.6272 ( 1052 PWs) bands (ev): -15.8044 -15.8044 -15.5688 -15.5688 -1.1740 -1.1740 -0.8241 -0.8241 0.0880 0.0880 0.5982 0.5982 1.1590 1.1590 1.5819 1.5819 13.9066 13.9066 15.1923 15.1923 16.7122 16.7122 17.2183 17.2183 18.9749 18.9750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.2940 0.8623 ( 1061 PWs) bands (ev): -15.4575 -15.4575 -15.2579 -15.2579 -1.5707 -1.5707 -1.2068 -1.2068 -0.1700 -0.1700 0.0821 0.0821 0.8128 0.8128 1.2479 1.2479 13.5001 13.5001 14.3589 14.3589 15.5008 15.5008 16.8864 16.8864 18.3953 18.3953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-1.0474-0.1568 ( 1064 PWs) bands (ev): -15.2279 -15.2279 -14.9277 -14.9277 -1.7074 -1.7074 -1.4934 -1.4934 -0.6387 -0.6387 -0.5135 -0.5135 0.4552 0.4552 1.5969 1.5969 13.0381 13.0381 13.0919 13.0919 14.8667 14.8667 16.8856 16.8856 17.3886 17.3886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.0474 0.0784 ( 1067 PWs) bands (ev): -15.2082 -15.2082 -14.9016 -14.9016 -1.5742 -1.5742 -1.4144 -1.4144 -0.8099 -0.8099 -0.6718 -0.6718 0.4174 0.4174 1.6226 1.6226 12.8827 12.8827 13.0051 13.0051 15.0876 15.0876 16.6352 16.6352 17.2987 17.2988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.0474 0.3136 ( 1065 PWs) bands (ev): -15.3050 -15.3050 -15.0279 -15.0279 -1.9546 -1.9546 -1.6083 -1.6083 -0.3183 -0.3183 -0.0646 -0.0646 0.6509 0.6509 1.5093 1.5093 13.2126 13.2126 13.6273 13.6273 14.7679 14.7679 16.9948 16.9948 18.0980 18.0980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.0474 0.5488 ( 1062 PWs) bands (ev): -15.4994 -15.4994 -15.2714 -15.2714 -2.0318 -2.0318 -1.5297 -1.5297 -0.1094 -0.1094 0.5539 0.5539 1.1840 1.1840 1.5240 1.5240 13.0077 13.0077 14.8536 14.8536 16.0537 16.0537 17.2350 17.2350 19.0664 19.0664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-1.0474 0.7839 ( 1053 PWs) bands (ev): -15.7453 -15.7453 -15.5633 -15.5633 -1.6926 -1.6926 -1.1430 -1.1430 -0.0708 -0.0708 0.6474 0.6474 1.6237 1.6237 2.1349 2.1349 13.1338 13.1338 15.5143 15.5143 16.6219 16.6220 17.6293 17.6293 18.4172 18.4172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-1.0474 1.0191 ( 1047 PWs) bands (ev): -15.9760 -15.9760 -15.8229 -15.8229 -1.1131 -1.1131 -0.6891 -0.6891 0.1222 0.1222 0.6539 0.6539 1.9472 1.9472 2.5148 2.5148 13.7657 13.7657 14.6785 14.6785 16.5137 16.5137 17.0031 17.0031 17.7900 17.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-1.0474-1.5679 ( 1048 PWs) bands (ev): -16.1246 -16.1246 -15.9836 -15.9836 -0.8807 -0.8807 -0.3348 -0.3348 0.6121 0.6121 1.1723 1.1723 1.7983 1.7983 2.3369 2.3369 14.2479 14.2479 14.6148 14.6148 16.1488 16.1488 16.4845 16.4845 17.2531 17.2531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0474-1.3327 ( 1048 PWs) bands (ev): -16.1473 -16.1473 -16.0078 -16.0078 -0.8711 -0.8711 -0.2919 -0.2919 0.8527 0.8527 1.2531 1.2531 1.7887 1.7887 2.1623 2.1623 14.3346 14.3346 14.6971 14.6971 15.9913 15.9913 16.3452 16.3452 17.4555 17.4556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0474-1.0975 ( 1049 PWs) bands (ev): -16.0375 -16.0375 -15.8900 -15.8900 -0.9783 -0.9783 -0.5503 -0.5503 0.2455 0.2455 0.7773 0.7773 1.9472 1.9472 2.5218 2.5218 14.0255 14.0255 14.4704 14.4704 16.4699 16.4699 16.8220 16.8220 17.4548 17.4548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9533 0.9533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0474-0.8623 ( 1048 PWs) bands (ev): -15.8274 -15.8274 -15.6572 -15.6572 -1.5050 -1.5050 -0.9814 -0.9814 -0.0394 -0.0394 0.6167 0.6167 1.7732 1.7732 2.3121 2.3121 13.2968 13.2968 15.3266 15.3266 16.4856 16.4856 17.5467 17.5467 18.2518 18.2518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-1.0474-0.6272 ( 1063 PWs) bands (ev): -15.5786 -15.5786 -15.3674 -15.3674 -1.9630 -1.9630 -1.4291 -1.4291 -0.0930 -0.0930 0.6529 0.6529 1.3118 1.3118 1.7061 1.7061 12.9898 12.9898 15.1993 15.1993 16.6625 16.6625 17.2375 17.2375 18.9256 18.9256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-1.0474-0.3920 ( 1063 PWs) bands (ev): -15.3606 -15.3606 -15.0989 -15.0989 -2.0261 -2.0261 -1.6198 -1.6198 -0.2104 -0.2104 0.1658 0.1658 0.8228 0.8228 1.4648 1.4648 13.1583 13.1583 14.0229 14.0229 15.0437 15.0437 17.0291 17.0291 18.4760 18.4760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9611 0.9611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8797-0.0000 ( 1057 PWs) bands (ev): -15.4587 -15.4587 -15.0056 -15.0056 -1.3895 -1.3895 -1.0636 -1.0636 -0.6523 -0.6523 -0.4235 -0.4235 0.1791 0.1791 1.8267 1.8267 13.8188 13.8188 13.9199 13.9199 15.2047 15.2047 16.4792 16.4792 17.7527 17.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.8797 0.2352 ( 1057 PWs) bands (ev): -15.4834 -15.4834 -15.0571 -15.0571 -1.8301 -1.8301 -1.4956 -1.4956 -0.4772 -0.4772 0.2036 0.2036 0.6535 0.6535 1.7652 1.7652 13.7008 13.7008 14.2282 14.2282 14.9564 14.9564 17.5545 17.5545 17.5708 17.5708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.8797 0.4704 ( 1059 PWs) bands (ev): -15.5585 -15.5585 -15.2037 -15.2037 -2.2612 -2.2612 -1.7797 -1.7797 -0.3525 -0.3525 0.9129 0.9129 1.4441 1.4441 1.8095 1.8095 12.9258 12.9258 15.1742 15.1742 16.0511 16.0511 17.5847 17.5847 18.6800 18.6800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.8797 0.7055 ( 1061 PWs) bands (ev): -15.6770 -15.6770 -15.4165 -15.4165 -2.2557 -2.2557 -1.6578 -1.6578 -0.2441 -0.2441 0.8923 0.8923 1.9462 1.9462 2.4016 2.4016 12.5949 12.5949 15.8102 15.8102 16.6284 16.6284 17.6177 17.6177 18.2475 18.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.8797 0.9407 ( 1065 PWs) bands (ev): -15.8084 -15.8084 -15.6432 -15.6432 -1.7887 -1.7887 -1.1701 -1.1701 -0.1206 -0.1206 0.6271 0.6271 2.1094 2.1094 2.6348 2.6348 12.9232 12.9232 15.2156 15.2156 16.5523 16.5523 17.3182 17.3182 18.4374 18.4374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.8797 1.1759 ( 1055 PWs) bands (ev): -15.9031 -15.9031 -15.8242 -15.8242 -1.0486 -1.0486 -0.6372 -0.6372 0.1179 0.1179 0.6288 0.6288 1.6785 1.6785 2.2560 2.2560 13.8392 13.8392 15.0044 15.0044 16.5416 16.5416 17.1290 17.1290 17.9208 17.9208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.8797-1.4111 ( 1046 PWs) bands (ev): -15.9153 -15.9153 -15.9152 -15.9152 -0.6014 -0.6014 -0.5403 -0.5403 0.5785 0.5785 0.7935 0.7935 1.3994 1.3994 1.5608 1.5608 14.9055 14.9055 14.9206 14.9206 16.3757 16.3757 16.4117 16.4117 18.6405 18.6405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7120 0.1568 ( 1054 PWs) bands (ev): -15.7329 -15.7329 -15.1800 -15.1800 -1.5568 -1.5568 -1.0688 -1.0688 -0.5249 -0.5249 0.4212 0.4212 0.7467 0.7467 1.9182 1.9182 14.5104 14.5104 15.0935 15.0935 15.2166 15.2166 17.0279 17.0279 18.4666 18.4667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7120 0.3920 ( 1050 PWs) bands (ev): -15.7176 -15.7176 -15.2270 -15.2270 -2.0969 -2.0969 -1.6899 -1.6899 -0.6378 -0.6378 1.1982 1.1982 1.6474 1.6474 2.0245 2.0245 13.3586 13.3586 15.4837 15.4837 15.9602 15.9602 17.9081 17.9081 18.1035 18.1035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.7120 0.6272 ( 1054 PWs) bands (ev): -15.7095 -15.7095 -15.3183 -15.3183 -2.4356 -2.4356 -1.9232 -1.9232 -0.4909 -0.4909 1.2059 1.2059 2.1688 2.1688 2.5631 2.5631 12.6191 12.6191 15.8001 15.8001 16.6706 16.6706 16.9184 16.9184 18.5109 18.5110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.7120 0.8623 ( 1058 PWs) bands (ev): -15.7220 -15.7220 -15.4419 -15.4419 -2.2941 -2.2941 -1.7088 -1.7088 -0.2892 -0.2892 0.9253 0.9253 2.1957 2.1957 2.6542 2.6542 12.5377 12.5377 15.7700 15.7700 16.2879 16.2879 17.5424 17.5424 18.3976 18.3976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.7120 1.0975 ( 1053 PWs) bands (ev): -15.7453 -15.7453 -15.5633 -15.5633 -1.6927 -1.6927 -1.1430 -1.1430 -0.0707 -0.0707 0.6475 0.6475 1.6236 1.6236 2.1349 2.1349 13.1338 13.1338 15.5141 15.5141 16.6219 16.6219 17.6292 17.6292 18.4173 18.4173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.7120 1.3327 ( 1055 PWs) bands (ev): -15.7578 -15.7578 -15.6363 -15.6363 -0.9289 -0.9289 -0.6356 -0.6356 0.1503 0.1503 0.5307 0.5307 0.9512 0.9512 1.3204 1.3204 14.2088 14.2088 14.9298 14.9298 16.7848 16.7848 17.1020 17.1020 19.1533 19.1536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7120-1.2543 ( 1052 PWs) bands (ev): -15.7555 -15.7555 -15.6204 -15.6204 -1.1533 -1.1533 -0.7577 -0.7577 0.1084 0.1084 0.5269 0.5269 1.1094 1.1094 1.5841 1.5841 13.8236 13.8236 15.1957 15.1957 16.7848 16.7848 17.1981 17.1981 19.0694 19.0694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.7120-1.0191 ( 1059 PWs) bands (ev): -15.7378 -15.7378 -15.5259 -15.5259 -1.9351 -1.9351 -1.3546 -1.3546 -0.1486 -0.1486 0.7326 0.7326 1.8671 1.8671 2.3645 2.3645 12.8662 12.8662 15.6039 15.6039 16.4980 16.4980 17.8746 17.8746 18.1233 18.1233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.7120-0.7839 ( 1056 PWs) bands (ev): -15.7156 -15.7156 -15.3988 -15.3988 -2.3972 -2.3972 -1.8283 -1.8283 -0.3576 -0.3576 1.0252 1.0252 2.2578 2.2578 2.6961 2.6961 12.4870 12.4870 15.8463 15.8463 16.2702 16.2702 17.3523 17.3523 18.4673 18.4673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.7120-0.5488 ( 1052 PWs) bands (ev): -15.7101 -15.7101 -15.2832 -15.2832 -2.3715 -2.3715 -1.8945 -1.8945 -0.5515 -0.5515 1.2670 1.2670 2.0328 2.0328 2.4016 2.4016 12.7982 12.7982 15.7218 15.7218 16.6128 16.6128 17.0455 17.0455 18.6030 18.6031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.7120-0.3136 ( 1051 PWs) bands (ev): -15.7230 -15.7230 -15.2065 -15.2065 -1.9082 -1.9082 -1.5209 -1.5209 -0.6468 -0.6468 1.0014 1.0014 1.3842 1.3842 1.9324 1.9324 13.7232 13.7232 15.3269 15.3269 15.6625 15.6625 17.7340 17.7340 18.4821 18.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.7120-0.0784 ( 1061 PWs) bands (ev): -15.7360 -15.7360 -15.1736 -15.1736 -1.4607 -1.4607 -0.8122 -0.8122 -0.3941 -0.3941 0.1388 0.1388 0.4531 0.4531 1.9272 1.9272 14.7345 14.7345 15.0799 15.0799 15.2053 15.2053 16.6288 16.6288 18.6164 18.6164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5444 0.3136 ( 1046 PWs) bands (ev): -15.9365 -15.9365 -15.3488 -15.3488 -1.7549 -1.7549 -1.3038 -1.3038 -0.6234 -0.6234 1.3563 1.3563 1.7871 1.7871 2.1405 2.1405 14.1621 14.1621 14.8868 14.8868 16.3804 16.3804 17.1532 17.1532 18.4348 18.4349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5444 0.5488 ( 1048 PWs) bands (ev): -15.8263 -15.8263 -15.3247 -15.3247 -2.2093 -2.2093 -1.8400 -1.8400 -0.6949 -0.6949 1.4086 1.4086 2.2554 2.2554 2.6160 2.6160 13.1399 13.1399 15.1880 15.1880 16.5144 16.5144 16.7551 16.7551 18.4267 18.4268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.5444 0.7839 ( 1056 PWs) bands (ev): -15.7095 -15.7095 -15.3183 -15.3183 -2.4144 -2.4144 -1.9620 -1.9620 -0.4596 -0.4596 1.1910 1.1910 2.1679 2.1679 2.5625 2.5625 12.6858 12.6858 15.4901 15.4901 16.6715 16.6715 17.2413 17.2413 18.4115 18.4115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.5444 1.0191 ( 1061 PWs) bands (ev): -15.6206 -15.6206 -15.3360 -15.3360 -2.1333 -2.1333 -1.6550 -1.6550 -0.2031 -0.2031 0.8637 0.8637 1.5629 1.5629 1.9669 1.9669 12.8791 12.8791 15.3648 15.3648 16.8737 16.8737 17.1878 17.1878 18.5030 18.5032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.5444 1.2543 ( 1061 PWs) bands (ev): -15.5720 -15.5720 -15.3603 -15.3603 -1.4477 -1.4477 -1.0830 -1.0830 -0.0744 -0.0744 0.2607 0.2607 0.9337 0.9337 1.2813 1.2813 13.6118 13.6118 14.7208 14.7208 16.0513 16.0513 17.0899 17.0899 18.6885 18.6886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.5444 1.4895 ( 1057 PWs) bands (ev): -15.5650 -15.5650 -15.3650 -15.3650 -1.2022 -1.2022 -0.9347 -0.9347 -0.1817 -0.1817 0.1576 0.1576 0.7619 0.7619 1.1836 1.1836 13.9107 13.9107 14.4733 14.4733 15.9155 15.9155 16.9784 16.9784 18.5600 18.5600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.5444-1.0975 ( 1063 PWs) bands (ev): -15.5998 -15.5998 -15.3447 -15.3447 -1.9387 -1.9387 -1.4757 -1.4757 -0.1350 -0.1350 0.6990 0.6990 1.3311 1.3311 1.7086 1.7086 13.0768 13.0768 15.1794 15.1794 16.5646 16.5646 17.1954 17.1954 18.7553 18.7553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.5444-0.8623 ( 1055 PWs) bands (ev): -15.6757 -15.6757 -15.3219 -15.3219 -2.3750 -2.3750 -1.9049 -1.9049 -0.3691 -0.3691 1.0968 1.0968 2.0070 2.0070 2.4111 2.4111 12.6788 12.6788 15.5204 15.5204 16.8406 16.8406 17.3659 17.3659 18.3827 18.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.5444-0.6272 ( 1054 PWs) bands (ev): -15.7860 -15.7860 -15.3197 -15.3197 -2.3278 -2.3278 -1.9283 -1.9283 -0.6303 -0.6303 1.3495 1.3495 2.2969 2.2969 2.6696 2.6696 12.9183 12.9183 15.3062 15.3062 16.5010 16.5010 16.8588 16.8588 18.4737 18.4737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.5444-0.3920 ( 1051 PWs) bands (ev): -15.9032 -15.9032 -15.3401 -15.3401 -1.8902 -1.8902 -1.5319 -1.5319 -0.7127 -0.7127 1.4392 1.4392 1.9862 1.9862 2.3229 2.3229 13.7704 13.7704 14.9703 14.9703 16.4598 16.4598 16.9424 16.9424 18.3995 18.3995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.5444-0.1568 ( 1053 PWs) bands (ev): -15.9850 -15.9850 -15.3634 -15.3634 -1.6357 -1.6357 -0.7076 -0.7076 -0.2193 -0.2193 0.8983 0.8983 1.2469 1.2469 1.9577 1.9577 14.7353 14.7353 15.0657 15.0657 16.2134 16.2134 17.2737 17.2737 18.5750 18.5750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5444 0.0784 ( 1055 PWs) bands (ev): -15.9979 -15.9979 -15.3676 -15.3676 -1.6218 -1.6218 -0.3916 -0.3916 0.0168 0.0168 0.6373 0.6373 0.9362 0.9362 1.9389 1.9389 14.7174 14.7174 15.4404 15.4404 16.1641 16.1641 17.0637 17.0637 18.7456 18.7457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5023 0.6272 ( 1063 PWs) bands (ev): -15.7646 -15.7646 -15.3442 -15.3442 -2.2868 -2.2868 -2.0005 -2.0005 -0.4757 -0.4757 1.2162 1.2162 2.2816 2.2816 2.6774 2.6774 12.9353 12.9353 14.9684 14.9684 16.3837 16.3837 17.4582 17.4582 18.5848 18.5848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.5023 0.8623 ( 1057 PWs) bands (ev): -15.6884 -15.6884 -15.3077 -15.3077 -2.3157 -2.3157 -1.9963 -1.9963 -0.3680 -0.3680 1.1277 1.1277 2.0133 2.0133 2.4059 2.4059 12.8745 12.8745 15.1072 15.1072 16.9016 16.9016 17.6168 17.6168 18.1973 18.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.5023 1.0975 ( 1060 PWs) bands (ev): -15.6533 -15.6533 -15.2860 -15.2860 -1.8574 -1.8574 -1.6063 -1.6063 -0.2861 -0.2861 0.8262 0.8262 1.3859 1.3859 1.7418 1.7418 13.3693 13.3693 15.1004 15.1004 16.2817 16.2817 17.1087 17.1087 18.5619 18.5619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.5023 1.3327 ( 1057 PWs) bands (ev): -15.6456 -15.6456 -15.2773 -15.2773 -1.2446 -1.2446 -0.9716 -0.9716 -0.2615 -0.2615 0.1440 0.1440 0.6622 0.6622 1.4770 1.4770 14.1819 14.1819 14.6830 14.6830 15.5299 15.5299 17.1009 17.1009 18.3256 18.3256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5023 1.5679 ( 1057 PWs) bands (ev): -15.6466 -15.6466 -15.2790 -15.2790 -1.3962 -1.3962 -1.2150 -1.2150 -0.2152 -0.2152 0.3074 0.3074 0.9016 0.9016 1.5079 1.5079 13.9081 13.9081 14.8540 14.8540 15.6915 15.6915 17.0723 17.0724 18.6016 18.6016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.5023 1.8031 ( 1060 PWs) bands (ev): -15.6608 -15.6608 -15.2916 -15.2916 -2.0579 -2.0579 -1.7705 -1.7705 -0.3135 -0.3135 0.9898 0.9898 1.5982 1.5982 1.9669 1.9669 13.1500 13.1500 15.1504 15.1504 16.6678 16.6678 17.2060 17.2061 18.2634 18.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.5023-0.7839 ( 1060 PWs) bands (ev): -15.7095 -15.7095 -15.3183 -15.3183 -2.3630 -2.3630 -2.0442 -2.0442 -0.4016 -0.4016 1.1619 1.1619 2.1665 2.1665 2.5614 2.5614 12.8299 12.8299 15.0551 15.0551 16.6748 16.6748 17.8376 17.8376 18.0912 18.0913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.5023-0.5488 ( 1057 PWs) bands (ev): -15.7965 -15.7965 -15.3590 -15.3590 -2.1653 -2.1653 -1.9146 -1.9146 -0.5046 -0.5046 1.2368 1.2368 2.2324 2.2324 2.6275 2.6275 13.0825 13.0825 14.9469 14.9469 16.3631 16.3631 17.3392 17.3392 18.5931 18.5931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.5023-0.3136 ( 1050 PWs) bands (ev): -15.8899 -15.8899 -15.4036 -15.4036 -1.6133 -1.6133 -1.4396 -1.4396 -0.4079 -0.4079 1.1751 1.1751 1.7429 1.7429 2.1050 2.1050 13.8320 13.8320 14.9942 14.9942 16.6145 16.6145 17.0140 17.0140 18.7841 18.7842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.5023-0.0784 ( 1058 PWs) bands (ev): -15.9446 -15.9446 -15.4310 -15.4310 -1.4239 -1.4239 -0.5067 -0.5067 0.0869 0.0869 0.6128 0.6128 1.0231 1.0231 1.6759 1.6759 14.5849 14.5849 15.1965 15.1965 16.3341 16.3341 17.2188 17.2188 18.6242 18.6243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5023 0.1568 ( 1055 PWs) bands (ev): -15.9330 -15.9330 -15.4251 -15.4251 -1.4514 -1.4514 -0.8294 -0.8294 -0.0668 -0.0668 0.8013 0.8013 1.3032 1.3032 1.7373 1.7373 14.4033 14.4033 15.1163 15.1163 16.4250 16.4250 17.1739 17.1739 18.7666 18.7667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5023 0.3920 ( 1048 PWs) bands (ev): -15.8609 -15.8609 -15.3895 -15.3895 -1.7895 -1.7895 -1.6487 -1.6487 -0.4882 -0.4882 1.2346 1.2346 1.9436 1.9436 2.3269 2.3269 13.5417 13.5417 14.9599 14.9599 16.5326 16.5326 17.1034 17.1035 18.6134 18.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.3346 0.7839 ( 1052 PWs) bands (ev): -15.6723 -15.6723 -15.2988 -15.2988 -2.2127 -2.2127 -1.9033 -1.9033 -0.3393 -0.3393 1.0782 1.0782 1.8154 1.8154 2.2010 2.2010 12.9826 12.9826 15.1465 15.1465 17.0055 17.0055 17.2742 17.2742 18.2605 18.2605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.3346 1.0191 ( 1059 PWs) bands (ev): -15.5124 -15.5124 -15.1628 -15.1628 -2.0969 -2.0969 -1.8306 -1.8306 -0.2537 -0.2537 0.6968 0.6968 1.2142 1.2142 1.6590 1.6590 13.2222 13.2222 14.8084 14.8084 15.5572 15.5572 16.8154 16.8154 18.8968 18.8968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.3346 1.2543 ( 1059 PWs) bands (ev): -15.4250 -15.4250 -15.0787 -15.0787 -1.5801 -1.5801 -1.4197 -1.4197 -0.4038 -0.4038 -0.0982 -0.0982 0.5524 0.5524 1.5650 1.5650 13.6953 13.6953 14.1555 14.1555 14.6327 14.6327 16.7293 16.7293 18.4368 18.4368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3346 1.4895 ( 1058 PWs) bands (ev): -15.4128 -15.4128 -15.0661 -15.0661 -1.4065 -1.4065 -1.2375 -1.2375 -0.5830 -0.5830 -0.2735 -0.2735 0.4346 0.4346 1.5660 1.5660 13.7576 13.7576 14.0395 14.0395 14.5665 14.5665 16.7499 16.7499 18.1619 18.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8795 0.8795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3346 1.7247 ( 1060 PWs) bands (ev): -15.4747 -15.4747 -15.1278 -15.1278 -1.9582 -1.9582 -1.7239 -1.7239 -0.2614 -0.2614 0.4412 0.4412 0.9744 0.9744 1.5931 1.5931 13.3877 13.3877 14.5720 14.5720 15.1433 15.1433 16.7105 16.7105 19.1172 19.1172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.3346 1.9599 ( 1056 PWs) bands (ev): -15.6122 -15.6122 -15.2495 -15.2495 -2.2274 -2.2274 -1.9221 -1.9221 -0.2994 -0.2994 1.0162 1.0162 1.6281 1.6281 1.9936 1.9936 13.0084 13.0084 15.1034 15.1034 16.5653 16.5653 17.4155 17.4155 17.9656 17.9656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.3346-0.6272 ( 1058 PWs) bands (ev): -15.8041 -15.8041 -15.4029 -15.4029 -2.0238 -2.0238 -1.7529 -1.7529 -0.4101 -0.4101 1.1227 1.1227 2.0976 2.0976 2.5173 2.5173 13.1102 13.1102 15.1027 15.1027 16.3325 16.3325 17.4924 17.4924 18.5071 18.5071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.3346-0.3920 ( 1053 PWs) bands (ev): -15.9950 -15.9950 -15.5494 -15.5494 -1.5453 -1.5453 -1.2888 -1.2888 -0.2541 -0.2541 1.1262 1.1262 2.0847 2.0847 2.5338 2.5338 13.6797 13.6797 14.8957 14.8957 15.8693 15.8693 17.1809 17.1809 18.5827 18.5827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.3346-0.1568 ( 1048 PWs) bands (ev): -16.1212 -16.1212 -15.6459 -15.6459 -1.4631 -1.4631 -0.3630 -0.3630 0.4061 0.4061 1.0727 1.0727 1.5723 1.5723 1.9723 1.9723 14.2374 14.2374 15.3222 15.3222 16.0502 16.0502 17.0067 17.0067 18.3027 18.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3346 0.0784 ( 1051 PWs) bands (ev): -16.1407 -16.1407 -15.6608 -15.6608 -1.4657 -1.4657 -0.0655 -0.0655 0.5556 0.5556 1.0911 1.0911 1.4105 1.4105 1.7378 1.7378 14.3278 14.3278 15.5400 15.5400 16.1541 16.1541 16.8604 16.8604 18.4315 18.4315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3346 0.3136 ( 1052 PWs) bands (ev): -16.0470 -16.0470 -15.5891 -15.5891 -1.4863 -1.4863 -1.0069 -1.0069 -0.0715 -0.0715 1.1166 1.1166 1.9489 1.9489 2.4001 2.4001 13.9038 13.9038 14.9404 14.9404 15.8836 15.8836 17.1628 17.1628 18.4063 18.4063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.3346 0.5488 ( 1055 PWs) bands (ev): -15.8711 -15.8711 -15.4547 -15.4547 -1.8591 -1.8591 -1.6378 -1.6378 -0.4126 -0.4126 1.1291 1.1291 2.1603 2.1603 2.5922 2.5922 13.2595 13.2595 15.0261 15.0261 16.0711 16.0711 17.3392 17.3392 18.7028 18.7028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.1669 0.9407 ( 1065 PWs) bands (ev): -15.4474 -15.4474 -15.1578 -15.1578 -2.0034 -2.0034 -1.6684 -1.6684 -0.1751 -0.1751 0.4062 0.4062 1.0017 1.0017 1.4985 1.4985 13.2200 13.2200 14.5138 14.5138 15.3028 15.3028 16.8624 16.8624 18.7981 18.7981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.1669 1.1759 ( 1061 PWs) bands (ev): -15.2526 -15.2526 -14.9786 -14.9786 -1.8178 -1.8178 -1.6027 -1.6027 -0.4734 -0.4734 -0.2685 -0.2685 0.5686 0.5686 1.5056 1.5056 13.2083 13.2083 13.3800 13.3800 14.4892 14.4892 16.6807 16.6807 18.2447 18.2447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1669 1.4111 ( 1060 PWs) bands (ev): -15.1837 -15.1837 -14.9123 -14.9123 -1.5255 -1.5255 -1.3532 -1.3532 -0.9460 -0.9460 -0.6864 -0.6864 0.4963 0.4963 1.5386 1.5386 12.9176 12.9176 12.9546 12.9546 14.7547 14.7547 16.4232 16.4232 18.1322 18.1322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1669 2.1166 ( 1058 PWs) bands (ev): -15.7228 -15.7228 -15.3995 -15.3995 -1.7828 -1.7828 -1.4374 -1.4374 -0.2191 -0.2191 0.8549 0.8549 1.5117 1.5117 1.9167 1.9167 13.2767 13.2767 15.2953 15.2953 16.9020 16.9020 17.0336 17.0336 18.7434 18.7435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.1669-0.4704 ( 1049 PWs) bands (ev): -16.0020 -16.0020 -15.6399 -15.6399 -1.3761 -1.3761 -0.9989 -0.9989 -0.0130 -0.0130 0.9205 0.9205 1.9201 1.9201 2.4177 2.4177 13.7339 13.7339 14.9916 14.9916 16.0373 16.0373 17.2469 17.2469 18.3214 18.3214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.1669-0.2352 ( 1044 PWs) bands (ev): -16.2062 -16.2062 -15.8154 -15.8154 -1.3725 -1.3725 -0.1961 -0.1961 0.6110 0.6110 1.0605 1.0605 1.9171 1.9171 2.4316 2.4316 13.9466 13.9466 14.7724 14.7724 16.0863 16.0863 16.5915 16.5915 17.4997 17.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1669-0.0000 ( 1049 PWs) bands (ev): -16.2806 -16.2806 -15.8796 -15.8796 -1.4168 -1.4168 0.2424 0.2424 1.0343 1.0343 1.3291 1.3291 1.8622 1.8622 1.9749 1.9749 13.9867 13.9867 14.8906 14.8906 15.9217 15.9217 16.6514 16.6514 17.4107 17.4107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0007 1.0975 ( 1062 PWs) bands (ev): -15.1640 -15.1640 -14.9962 -14.9962 -1.7386 -1.7386 -1.4822 -1.4822 -0.6455 -0.6455 -0.4526 -0.4526 0.7050 0.7050 1.3070 1.3070 12.9593 12.9593 13.0791 13.0791 14.6836 14.6836 16.6957 16.6957 17.4537 17.4537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.0007 1.3327 ( 1061 PWs) bands (ev): -15.0103 -15.0103 -14.8586 -14.8586 -1.6655 -1.6655 -1.5441 -1.5441 -1.0275 -1.0275 -0.8717 -0.8717 0.7578 0.7578 1.3685 1.3685 12.2843 12.2843 12.3555 12.3555 15.1748 15.1748 16.3170 16.3170 17.2925 17.2926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.0007 1.5679 ( 1065 PWs) bands (ev): -15.0421 -15.0421 -14.8872 -14.8872 -1.6964 -1.6964 -1.5474 -1.5474 -0.9249 -0.9249 -0.7783 -0.7783 0.7437 0.7437 1.3547 1.3547 12.4456 12.4456 12.4995 12.4995 14.9582 14.9582 16.5870 16.5870 17.1427 17.1427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.0007 1.8031 ( 1058 PWs) bands (ev): -15.2499 -15.2499 -15.0728 -15.0728 -1.7183 -1.7183 -1.4124 -1.4124 -0.4810 -0.4810 -0.2653 -0.2653 0.7003 0.7003 1.2791 1.2791 13.2033 13.2033 13.4932 13.4932 14.7580 14.7580 16.6734 16.6734 17.7728 17.7728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.0007 2.0382 ( 1061 PWs) bands (ev): -15.5720 -15.5720 -15.3603 -15.3603 -1.4477 -1.4477 -1.0829 -1.0829 -0.0745 -0.0745 0.2605 0.2605 0.9337 0.9337 1.2814 1.2814 13.6119 13.6119 14.7209 14.7209 16.0513 16.0513 17.0899 17.0899 18.6885 18.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444 0.0007 2.2734 ( 1052 PWs) bands (ev): -15.9151 -15.9151 -15.6685 -15.6685 -1.0961 -1.0961 -0.6619 -0.6619 0.2149 0.2149 0.7192 0.7192 1.3040 1.3040 1.7955 1.7955 14.0861 14.0861 15.2559 15.2559 16.4603 16.4603 17.1997 17.1997 18.6073 18.6073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1915 0.1915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0007-0.3136 ( 1043 PWs) bands (ev): -16.1881 -16.1881 -15.9160 -15.9160 -1.1438 -1.1438 -0.1237 -0.1237 0.6851 0.6851 1.1826 1.1826 1.8049 1.8049 2.3244 2.3244 14.1119 14.1119 14.7218 14.7218 16.1878 16.1878 16.4060 16.4060 17.3302 17.3302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0344 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0007-0.0784 ( 1050 PWs) bands (ev): -16.3258 -16.3258 -16.0416 -16.0416 -1.2380 -1.2380 0.0396 0.0396 1.2875 1.2875 1.5393 1.5393 2.1807 2.1807 2.4001 2.4001 13.6162 13.6162 14.1187 14.1187 15.5430 15.5430 16.5593 16.5593 17.3629 17.3629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0007 0.1568 ( 1045 PWs) bands (ev): -16.2975 -16.2975 -16.0158 -16.0158 -1.2166 -1.2166 0.0188 0.0188 1.0939 1.0939 1.5052 1.5052 2.0536 2.0536 2.4359 2.4359 13.7021 13.7021 14.3126 14.3126 15.6735 15.6735 16.6883 16.6883 17.0636 17.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444 0.0007 0.3920 ( 1048 PWs) bands (ev): -16.1096 -16.1096 -15.8446 -15.8446 -1.1052 -1.1052 -0.2758 -0.2758 0.5178 0.5178 0.9913 0.9913 1.6507 1.6507 2.1846 2.1846 14.2803 14.2803 14.8934 14.8934 16.2421 16.2421 16.6050 16.6050 17.6812 17.6812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0007 0.6272 ( 1052 PWs) bands (ev): -15.8044 -15.8044 -15.5688 -15.5688 -1.1740 -1.1740 -0.8241 -0.8241 0.0880 0.0880 0.5982 0.5982 1.1590 1.1590 1.5819 1.5819 13.9066 13.9066 15.1923 15.1923 16.7122 16.7122 17.2183 17.2183 18.9748 18.9749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444 0.0007 0.8623 ( 1061 PWs) bands (ev): -15.4575 -15.4575 -15.2579 -15.2579 -1.5707 -1.5707 -1.2068 -1.2068 -0.1700 -0.1700 0.0821 0.0821 0.8128 0.8128 1.2479 1.2479 13.5001 13.5001 14.3589 14.3589 15.5008 15.5008 16.8864 16.8864 18.3953 18.3953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444 0.1684 1.2543 ( 1060 PWs) bands (ev): -14.9390 -14.9390 -14.9112 -14.9112 -1.6463 -1.6463 -1.5777 -1.5777 -1.0177 -1.0177 -0.9161 -0.9161 1.0133 1.0133 1.1173 1.1173 12.2272 12.2272 12.2419 12.2419 15.4761 15.4761 16.3241 16.3241 16.8461 16.8461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.1684 1.4895 ( 1056 PWs) bands (ev): -14.8992 -14.8992 -14.8852 -14.8852 -1.6735 -1.6735 -1.6133 -1.6133 -1.0646 -1.0646 -0.9787 -0.9787 1.0556 1.0556 1.1125 1.1125 12.0736 12.0736 12.0803 12.0803 15.7526 15.7526 16.4448 16.4448 16.6240 16.6240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.1684 1.7247 ( 1057 PWs) bands (ev): -15.0777 -15.0777 -15.0234 -15.0234 -1.5262 -1.5262 -1.4381 -1.4381 -0.8306 -0.8306 -0.6812 -0.6812 0.9011 0.9011 1.0947 1.0947 12.7924 12.7924 12.8330 12.8330 15.1531 15.1531 15.9657 15.9657 17.6384 17.6384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.1684 1.9599 ( 1060 PWs) bands (ev): -15.3945 -15.3945 -15.3050 -15.3050 -1.1808 -1.1808 -1.0644 -1.0644 -0.3778 -0.3778 -0.1053 -0.1053 0.7538 0.7538 1.0270 1.0270 13.8481 13.8481 13.8892 13.8892 15.6523 15.6523 16.3001 16.3001 18.6694 18.6694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.1684 2.1950 ( 1055 PWs) bands (ev): -15.7584 -15.7584 -15.6419 -15.6419 -0.8363 -0.8363 -0.5876 -0.5876 0.1401 0.1401 0.5538 0.5538 0.9255 0.9255 1.1817 1.1817 14.5428 14.5428 14.6378 14.6378 16.7744 16.7744 17.0747 17.0747 19.1493 19.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1684 2.4302 ( 1046 PWs) bands (ev): -16.0742 -16.0742 -15.9392 -15.9392 -0.8311 -0.8311 -0.3022 -0.3022 0.8021 0.8021 0.9972 0.9972 1.6560 1.6560 1.7835 1.7835 14.6708 14.6708 15.0254 15.0254 16.1305 16.1305 16.1931 16.1931 18.1056 18.1056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1684-0.1568 ( 1048 PWs) bands (ev): -16.2673 -16.2673 -16.1227 -16.1227 -0.9373 -0.9373 -0.2808 -0.2808 1.3993 1.3993 1.4650 1.4650 2.2981 2.2981 2.3413 2.3413 13.7559 13.7559 13.9605 13.9605 15.6865 15.6865 16.2433 16.2433 17.6660 17.6660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1684 0.0784 ( 1051 PWs) bands (ev): -16.2963 -16.2963 -16.1503 -16.1503 -0.9573 -0.9573 -0.2861 -0.2861 1.5057 1.5057 1.5516 1.5516 2.4114 2.4114 2.4340 2.4340 13.5551 13.5551 13.7461 13.7461 15.5815 15.5815 16.1257 16.1257 17.8885 17.8887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.1684 0.3136 ( 1040 PWs) bands (ev): -16.1549 -16.1549 -16.0158 -16.0158 -0.8689 -0.8689 -0.2797 -0.2797 1.0311 1.0311 1.1682 1.1682 1.9062 1.9062 2.0007 2.0007 14.3992 14.3992 14.6888 14.6888 15.9670 15.9670 16.2600 16.2600 17.6951 17.6951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1684 0.5488 ( 1049 PWs) bands (ev): -15.8733 -15.8733 -15.7497 -15.7497 -0.7997 -0.7997 -0.4535 -0.4535 0.3423 0.3423 0.7005 0.7005 1.1353 1.1353 1.3509 1.3509 14.6958 14.6958 14.8854 14.8854 16.6401 16.6401 16.8515 16.8515 19.0255 19.0255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1684 0.7839 ( 1060 PWs) bands (ev): -15.5155 -15.5155 -15.4160 -15.4160 -1.0433 -1.0433 -0.9069 -0.9069 -0.2093 -0.2093 0.1265 0.1265 0.7530 0.7530 1.0292 1.0292 14.1213 14.1213 14.1495 14.1495 16.1119 16.1119 16.6558 16.6558 18.9184 18.9184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0175 0.0175 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1684 1.0191 ( 1062 PWs) bands (ev): -15.1720 -15.1720 -15.1052 -15.1052 -1.4309 -1.4309 -1.3342 -1.3342 -0.6966 -0.6966 -0.5155 -0.5155 0.8409 0.8409 1.0712 1.0712 13.1549 13.1549 13.2091 13.2091 15.1559 15.1559 15.9387 15.9387 18.0150 18.0150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-1.1729-0.0000 ( 1056 PWs) bands (ev): -15.0043 -15.0043 -14.8440 -14.8440 -1.6277 -1.6277 -1.5712 -1.5712 -1.0191 -1.0191 -0.9455 -0.9455 0.7393 0.7393 1.3979 1.3979 12.1920 12.1920 12.2948 12.2948 15.7221 15.7221 16.4959 16.4959 16.7517 16.7517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-1.1729 0.2352 ( 1060 PWs) bands (ev): -15.0881 -15.0881 -14.9395 -14.9395 -1.7375 -1.7375 -1.5205 -1.5205 -0.7578 -0.7578 -0.6620 -0.6620 0.7340 0.7340 1.3208 1.3208 12.6692 12.6692 12.6841 12.6841 15.0414 15.0414 16.4107 16.4107 17.6263 17.6265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-1.1729 0.4704 ( 1065 PWs) bands (ev): -15.3154 -15.3154 -15.1961 -15.1961 -1.6876 -1.6876 -1.2835 -1.2835 -0.2845 -0.2845 -0.0925 -0.0925 0.7949 0.7949 1.1549 1.1549 13.2920 13.2920 13.8653 13.8653 15.2966 15.2966 16.4436 16.4436 18.7198 18.7198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-1.1729 0.7055 ( 1055 PWs) bands (ev): -15.6207 -15.6207 -15.5363 -15.5363 -1.3208 -1.3208 -0.8646 -0.8646 0.0699 0.0699 0.3717 0.3717 0.9802 0.9802 1.3730 1.3730 13.6290 13.6290 14.9757 14.9757 16.8364 16.8364 17.0016 17.0016 19.1917 19.1918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-1.1729 0.9407 ( 1053 PWs) bands (ev): -15.9180 -15.9180 -15.8659 -15.8659 -0.8309 -0.8309 -0.5504 -0.5504 0.2493 0.2493 0.7697 0.7697 1.4507 1.4507 2.0191 2.0191 14.2232 14.2232 15.0635 15.0635 16.4139 16.4139 16.9082 16.9082 18.0121 18.0121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.1729 1.1759 ( 1045 PWs) bands (ev): -16.1276 -16.1276 -16.1031 -16.1031 -0.6504 -0.6504 -0.5423 -0.5423 0.8181 0.8181 1.3614 1.3614 1.9338 1.9338 2.4272 2.4272 14.0216 14.0216 14.5019 14.5019 15.9209 15.9209 16.4667 16.4667 17.0954 17.0954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9646 0.9646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.1729-1.4111 ( 1046 PWs) bands (ev): -16.1958 -16.1958 -16.1958 -16.1958 -0.6166 -0.6166 -0.6083 -0.6083 1.4020 1.4020 1.4493 1.4493 2.3030 2.3030 2.3451 2.3451 13.8631 13.8631 13.8803 13.8803 15.9253 15.9253 15.9704 15.9704 17.8362 17.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-1.0053 0.1568 ( 1064 PWs) bands (ev): -15.2279 -15.2279 -14.9277 -14.9277 -1.7074 -1.7074 -1.4934 -1.4934 -0.6387 -0.6387 -0.5135 -0.5135 0.4552 0.4552 1.5969 1.5969 13.0381 13.0381 13.0919 13.0919 14.8667 14.8667 16.8856 16.8856 17.3886 17.3886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-1.0053 0.3920 ( 1063 PWs) bands (ev): -15.3606 -15.3606 -15.0989 -15.0989 -2.0261 -2.0261 -1.6198 -1.6198 -0.2104 -0.2104 0.1658 0.1658 0.8228 0.8228 1.4648 1.4648 13.1583 13.1583 14.0229 14.0229 15.0437 15.0437 17.0291 17.0291 18.4761 18.4761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9611 0.9611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.0053 0.6272 ( 1063 PWs) bands (ev): -15.5786 -15.5786 -15.3674 -15.3674 -1.9630 -1.9630 -1.4291 -1.4291 -0.0930 -0.0930 0.6529 0.6529 1.3118 1.3118 1.7061 1.7061 12.9898 12.9898 15.1993 15.1993 16.6625 16.6625 17.2375 17.2375 18.9256 18.9257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-1.0053 0.8623 ( 1048 PWs) bands (ev): -15.8274 -15.8274 -15.6572 -15.6572 -1.5050 -1.5050 -0.9814 -0.9814 -0.0394 -0.0394 0.6167 0.6167 1.7732 1.7732 2.3121 2.3121 13.2968 13.2968 15.3266 15.3266 16.4856 16.4856 17.5467 17.5467 18.2518 18.2518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-1.0053 1.0975 ( 1049 PWs) bands (ev): -16.0375 -16.0375 -15.8900 -15.8900 -0.9783 -0.9783 -0.5503 -0.5503 0.2455 0.2455 0.7773 0.7773 1.9472 1.9472 2.5218 2.5218 14.0255 14.0255 14.4704 14.4704 16.4699 16.4699 16.8220 16.8220 17.4548 17.4548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9533 0.9533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.0053 1.3327 ( 1048 PWs) bands (ev): -16.1473 -16.1473 -16.0078 -16.0078 -0.8711 -0.8711 -0.2919 -0.2919 0.8527 0.8527 1.2531 1.2531 1.7887 1.7887 2.1623 2.1623 14.3346 14.3346 14.6971 14.6971 15.9913 15.9913 16.3452 16.3452 17.4555 17.4556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.0053-1.2543 ( 1048 PWs) bands (ev): -16.1246 -16.1246 -15.9836 -15.9836 -0.8807 -0.8807 -0.3348 -0.3348 0.6121 0.6121 1.1723 1.1723 1.7983 1.7983 2.3369 2.3369 14.2479 14.2479 14.6148 14.6148 16.1488 16.1488 16.4845 16.4845 17.2531 17.2531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.0053-1.0191 ( 1047 PWs) bands (ev): -15.9760 -15.9760 -15.8229 -15.8229 -1.1131 -1.1131 -0.6891 -0.6891 0.1222 0.1222 0.6539 0.6539 1.9472 1.9472 2.5148 2.5148 13.7657 13.7657 14.6785 14.6785 16.5137 16.5137 17.0031 17.0031 17.7900 17.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-1.0053-0.7839 ( 1053 PWs) bands (ev): -15.7453 -15.7453 -15.5633 -15.5633 -1.6926 -1.6926 -1.1430 -1.1430 -0.0708 -0.0708 0.6474 0.6474 1.6237 1.6237 2.1349 2.1349 13.1338 13.1338 15.5143 15.5143 16.6219 16.6219 17.6293 17.6293 18.4172 18.4172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-1.0053-0.5488 ( 1062 PWs) bands (ev): -15.4994 -15.4994 -15.2714 -15.2714 -2.0318 -2.0318 -1.5297 -1.5297 -0.1094 -0.1094 0.5539 0.5539 1.1840 1.1840 1.5240 1.5240 13.0077 13.0077 14.8536 14.8536 16.0537 16.0537 17.2350 17.2350 19.0664 19.0665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-1.0053-0.3136 ( 1065 PWs) bands (ev): -15.3050 -15.3050 -15.0279 -15.0279 -1.9546 -1.9546 -1.6083 -1.6083 -0.3183 -0.3183 -0.0646 -0.0646 0.6509 0.6509 1.5093 1.5093 13.2126 13.2126 13.6273 13.6273 14.7679 14.7679 16.9948 16.9948 18.0980 18.0981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-1.0053-0.0784 ( 1067 PWs) bands (ev): -15.2082 -15.2082 -14.9016 -14.9016 -1.5742 -1.5742 -1.4144 -1.4144 -0.8099 -0.8099 -0.6718 -0.6718 0.4174 0.4174 1.6226 1.6226 12.8827 12.8827 13.0051 13.0051 15.0876 15.0876 16.6352 16.6352 17.2987 17.2987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.8376 0.3136 ( 1057 PWs) bands (ev): -15.4953 -15.4953 -15.1048 -15.1048 -1.9878 -1.9878 -1.6726 -1.6726 -0.3753 -0.3753 0.4700 0.4700 0.9472 0.9472 1.6921 1.6921 13.4426 13.4426 14.5447 14.5447 15.1549 15.1549 17.0080 17.0080 18.7103 18.7103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.8376 0.5488 ( 1058 PWs) bands (ev): -15.5995 -15.5995 -15.2636 -15.2636 -2.2844 -2.2844 -1.8364 -1.8364 -0.2970 -0.2970 0.9894 0.9894 1.6224 1.6224 1.9941 1.9941 12.8366 12.8366 15.3267 15.3267 16.5869 16.5869 17.4420 17.4420 18.1818 18.1818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.8376 0.7839 ( 1056 PWs) bands (ev): -15.7503 -15.7503 -15.4625 -15.4625 -2.1121 -2.1121 -1.6023 -1.6023 -0.2582 -0.2582 0.8963 0.8963 2.0702 2.0702 2.5357 2.5357 12.7668 12.7668 15.5507 15.5507 16.2977 16.2977 17.8208 17.8208 18.2348 18.2348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.8376 1.0191 ( 1052 PWs) bands (ev): -15.9086 -15.9086 -15.6455 -15.6455 -1.5321 -1.5321 -1.1078 -1.1078 -0.1133 -0.1133 0.7556 0.7556 2.0440 2.0440 2.5631 2.5631 13.3073 13.3073 15.0500 15.0500 16.2335 16.2335 17.3329 17.3329 18.4061 18.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.8376 1.2543 ( 1050 PWs) bands (ev): -16.0177 -16.0177 -15.7614 -15.7614 -1.0816 -1.0816 -0.4678 -0.4678 0.3644 0.3644 0.8369 0.8369 1.4770 1.4770 2.0033 2.0033 14.2432 14.2432 15.1266 15.1266 16.2652 16.2652 16.9583 16.9583 18.1223 18.1223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.8376 1.4895 ( 1054 PWs) bands (ev): -16.0349 -16.0349 -15.7790 -15.7790 -1.0464 -1.0464 -0.2612 -0.2612 0.4904 0.4904 0.9475 0.9475 1.3225 1.3225 1.7429 1.7429 14.5109 14.5109 15.2179 15.2179 16.2496 16.2496 16.7104 16.7104 18.3350 18.3350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.8376-1.0975 ( 1052 PWs) bands (ev): -15.9531 -15.9531 -15.6936 -15.6936 -1.3179 -1.3179 -0.9261 -0.9261 0.0197 0.0197 0.7391 0.7391 1.8989 1.8989 2.4326 2.4326 13.5984 13.5984 14.9989 14.9989 16.2683 16.2684 17.2802 17.2802 18.1976 18.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.8376-0.8623 ( 1054 PWs) bands (ev): -15.8049 -15.8049 -15.5281 -15.5281 -1.9536 -1.9536 -1.4521 -1.4521 -0.2371 -0.2371 0.8409 0.8409 2.1293 2.1293 2.6145 2.6145 12.8828 12.8828 15.3893 15.3893 16.1885 16.1885 17.5708 17.5708 18.5117 18.5117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.8376-0.6272 ( 1057 PWs) bands (ev): -15.6459 -15.6459 -15.3281 -15.3281 -2.2804 -2.2804 -1.8009 -1.8009 -0.2824 -0.2824 0.9905 0.9905 1.7982 1.7982 2.2077 2.2077 12.7444 12.7444 15.4828 15.4828 16.9831 16.9831 17.2710 17.2710 18.4996 18.4996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.8376-0.3920 ( 1059 PWs) bands (ev): -15.5237 -15.5237 -15.1503 -15.1503 -2.1341 -2.1341 -1.7704 -1.7704 -0.3421 -0.3421 0.7213 0.7213 1.2139 1.2139 1.7064 1.7064 13.2003 13.2003 14.8342 14.8342 15.5524 15.5524 17.1332 17.1332 18.8185 18.8185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.8376-0.1568 ( 1056 PWs) bands (ev): -15.4581 -15.4581 -15.0417 -15.0417 -1.6082 -1.6082 -1.3740 -1.3740 -0.4876 -0.4876 -0.0886 -0.0886 0.4510 0.4510 1.7333 1.7333 13.8351 13.8351 14.0714 14.0714 14.7993 14.7993 16.7797 16.7797 18.2580 18.2580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4107 0.4107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.8376 0.0784 ( 1060 PWs) bands (ev): -15.4489 -15.4489 -15.0255 -15.0255 -1.4398 -1.4398 -1.1932 -1.1932 -0.5936 -0.5936 -0.3102 -0.3102 0.2970 0.2970 1.7505 1.7505 13.8786 13.8786 13.9389 13.9389 14.8733 14.8733 16.6130 16.6130 18.1889 18.1889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6699 0.4704 ( 1050 PWs) bands (ev): -15.6980 -15.6980 -15.2698 -15.2698 -2.2092 -2.2092 -1.8997 -1.8997 -0.4748 -0.4748 1.1978 1.1978 1.8393 1.8393 2.1991 2.1991 13.0981 13.0981 15.1664 15.1664 16.7691 16.7691 17.3592 17.3592 18.1528 18.1528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.6699 0.7055 ( 1062 PWs) bands (ev): -15.7212 -15.7212 -15.3462 -15.3462 -2.3906 -2.3906 -1.9932 -1.9932 -0.3982 -0.3982 1.1321 1.1321 2.2512 2.2512 2.6601 2.6601 12.7033 12.7033 15.2492 15.2492 16.4290 16.4290 17.6927 17.6927 18.3500 18.3500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.6699 0.9407 ( 1057 PWs) bands (ev): -15.7768 -15.7768 -15.4334 -15.4334 -2.0713 -2.0713 -1.6773 -1.6773 -0.3226 -0.3226 1.0004 1.0004 2.0821 2.0821 2.5273 2.5273 12.9229 12.9229 15.3327 15.3327 16.2829 16.2829 17.7093 17.7093 18.3680 18.3680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.6699 1.1759 ( 1052 PWs) bands (ev): -15.8380 -15.8380 -15.5023 -15.5023 -1.4005 -1.4005 -1.1175 -1.1175 -0.0944 -0.0944 0.8102 0.8102 1.4340 1.4340 1.8533 1.8533 13.7037 13.7037 15.2781 15.2781 16.6563 16.6563 17.2096 17.2096 18.8609 18.8610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.6699 1.4111 ( 1059 PWs) bands (ev): -15.8644 -15.8644 -15.5285 -15.5285 -1.1265 -1.1265 -0.4391 -0.4391 0.0578 0.0578 0.6921 0.6921 0.8810 0.8810 1.3425 1.3425 14.5670 14.5670 14.8783 14.8783 16.5097 16.5097 17.3158 17.3158 18.6848 18.6848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6699-0.2352 ( 1054 PWs) bands (ev): -15.7006 -15.7006 -15.2232 -15.2232 -1.6365 -1.6365 -1.4273 -1.4273 -0.4511 -0.4511 0.6653 0.6653 1.1223 1.1223 1.7776 1.7776 13.9616 13.9616 15.0401 15.0401 15.6524 15.6524 17.0628 17.0628 18.9439 18.9441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6699-0.0000 ( 1065 PWs) bands (ev): -15.7055 -15.7055 -15.2084 -15.2084 -1.3376 -1.3376 -0.7257 -0.7257 -0.3753 -0.3753 0.0785 0.0785 0.4048 0.4048 1.7594 1.7594 14.6056 14.6056 14.9438 14.9438 15.2203 15.2203 16.7104 16.7104 18.7076 18.7077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.0665 ev ! total energy = -117.99154385 Ry Harris-Foulkes estimate = -117.99154385 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -3.26399735 Ry hartree contribution = 11.41646846 Ry xc contribution = -39.17963620 Ry ewald contribution = -86.96434401 Ry smearing contrib. (-TS) = -0.00003475 Ry convergence has been achieved in 6 iterations Writing output data file Rb.save init_run : 7.08s CPU 7.35s WALL ( 1 calls) electrons : 146.22s CPU 151.21s WALL ( 1 calls) Called by init_run: wfcinit : 6.88s CPU 7.06s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 122.12s CPU 125.03s WALL ( 7 calls) sum_band : 23.86s CPU 24.10s WALL ( 7 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.03s CPU 0.03s WALL ( 7 calls) newd : 0.17s CPU 0.18s WALL ( 7 calls) mix_rho : 0.02s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.12s WALL ( 6330 calls) cegterg : 119.90s CPU 122.02s WALL ( 2954 calls) Called by sum_band: sum_band:bec : 5.87s CPU 5.86s WALL ( 2954 calls) addusdens : 0.06s CPU 0.06s WALL ( 7 calls) Called by *egterg: h_psi : 93.85s CPU 95.41s WALL ( 12370 calls) s_psi : 1.64s CPU 1.79s WALL ( 12370 calls) g_psi : 0.04s CPU 0.06s WALL ( 8994 calls) cdiaghg : 26.41s CPU 26.83s WALL ( 11526 calls) cegterg:over : 1.54s CPU 1.58s WALL ( 8994 calls) cegterg:upda : 1.06s CPU 1.12s WALL ( 8994 calls) cegterg:last : 0.52s CPU 0.49s WALL ( 2954 calls) cdiaghg:chol : 1.44s CPU 1.40s WALL ( 11526 calls) cdiaghg:inve : 0.29s CPU 0.30s WALL ( 11526 calls) cdiaghg:para : 1.92s CPU 1.92s WALL ( 23052 calls) Called by h_psi: h_psi:vloc : 90.00s CPU 91.21s WALL ( 12370 calls) h_psi:vnl : 3.82s CPU 4.16s WALL ( 12370 calls) add_vuspsi : 2.30s CPU 2.44s WALL ( 12370 calls) General routines calbec : 2.02s CPU 2.19s WALL ( 15324 calls) fft : 0.06s CPU 0.06s WALL ( 211 calls) ffts : 0.01s CPU 0.01s WALL ( 56 calls) fftw : 99.80s CPU 101.29s WALL ( 1007644 calls) interpolate : 0.03s CPU 0.03s WALL ( 56 calls) Parallel routines fft_scatter : 30.52s CPU 30.96s WALL ( 1007911 calls) PWSCF : 2m39.92s CPU 2m55.79s WALL This run was terminated on: 21:11:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=