Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:39:26 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 8 6 2 138 93 22 Max 9 7 3 143 102 29 Sum 289 221 91 5095 3491 899 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 6.5889 a.u. unit-cell volume = 234.4111 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 23.0000 Ry charge density cutoff = 118.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.588939 celldm(2)= 1.000000 celldm(3)= 1.164706 celldm(4)= 0.022140 celldm(5)= 0.022140 celldm(6)= -0.709433 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.709433 0.704773 0.000000 ) a(3) = ( 0.025787 0.062547 1.162739 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.006612 -0.076326 ) b(2) = ( 0.000000 1.418896 -0.076326 ) b(3) = ( 0.000000 0.000000 0.860038 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 304 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0016667 k( 2) = ( 0.0000000 0.0000000 0.1433396), wk = 0.0033333 k( 3) = ( 0.0000000 0.0000000 0.2866793), wk = 0.0033333 k( 4) = ( 0.0000000 0.0000000 -0.4300189), wk = 0.0016667 k( 5) = ( 0.0000000 0.1418896 -0.0076326), wk = 0.0033333 k( 6) = ( 0.0000000 0.1418896 0.1357070), wk = 0.0033333 k( 7) = ( 0.0000000 0.1418896 0.2790467), wk = 0.0033333 k( 8) = ( 0.0000000 0.1418896 -0.4376515), wk = 0.0033333 k( 9) = ( 0.0000000 0.1418896 -0.2943119), wk = 0.0033333 k( 10) = ( 0.0000000 0.1418896 -0.1509722), wk = 0.0033333 k( 11) = ( 0.0000000 0.2837793 -0.0152652), wk = 0.0033333 k( 12) = ( 0.0000000 0.2837793 0.1280744), wk = 0.0033333 k( 13) = ( 0.0000000 0.2837793 0.2714141), wk = 0.0033333 k( 14) = ( 0.0000000 0.2837793 -0.4452841), wk = 0.0033333 k( 15) = ( 0.0000000 0.2837793 -0.3019445), wk = 0.0033333 k( 16) = ( 0.0000000 0.2837793 -0.1586049), wk = 0.0033333 k( 17) = ( 0.0000000 0.4256689 -0.0228978), wk = 0.0033333 k( 18) = ( 0.0000000 0.4256689 0.1204418), wk = 0.0033333 k( 19) = ( 0.0000000 0.4256689 0.2637815), wk = 0.0033333 k( 20) = ( 0.0000000 0.4256689 -0.4529167), wk = 0.0033333 k( 21) = ( 0.0000000 0.4256689 -0.3095771), wk = 0.0033333 k( 22) = ( 0.0000000 0.4256689 -0.1662375), wk = 0.0033333 k( 23) = ( 0.0000000 0.5675585 -0.0305304), wk = 0.0033333 k( 24) = ( 0.0000000 0.5675585 0.1128092), wk = 0.0033333 k( 25) = ( 0.0000000 0.5675585 0.2561489), wk = 0.0033333 k( 26) = ( 0.0000000 0.5675585 -0.4605494), wk = 0.0033333 k( 27) = ( 0.0000000 0.5675585 -0.3172097), wk = 0.0033333 k( 28) = ( 0.0000000 0.5675585 -0.1738701), wk = 0.0033333 k( 29) = ( 0.0000000 -0.7094482 0.0381630), wk = 0.0016667 k( 30) = ( 0.0000000 -0.7094482 0.1815027), wk = 0.0033333 k( 31) = ( 0.0000000 -0.7094482 0.3248423), wk = 0.0033333 k( 32) = ( 0.0000000 -0.7094482 -0.3918559), wk = 0.0016667 k( 33) = ( 0.1000000 0.1006612 -0.0076326), wk = 0.0033333 k( 34) = ( 0.1000000 0.1006612 0.1357070), wk = 0.0033333 k( 35) = ( 0.1000000 0.1006612 0.2790467), wk = 0.0033333 k( 36) = ( 0.1000000 0.1006612 -0.4376515), wk = 0.0033333 k( 37) = ( 0.1000000 0.1006612 -0.2943119), wk = 0.0033333 k( 38) = ( 0.1000000 0.1006612 -0.1509722), wk = 0.0033333 k( 39) = ( 0.1000000 0.2425508 -0.0152652), wk = 0.0033333 k( 40) = ( 0.1000000 0.2425508 0.1280744), wk = 0.0033333 k( 41) = ( 0.1000000 0.2425508 0.2714141), wk = 0.0033333 k( 42) = ( 0.1000000 0.2425508 -0.4452841), wk = 0.0033333 k( 43) = ( 0.1000000 0.2425508 -0.3019445), wk = 0.0033333 k( 44) = ( 0.1000000 0.2425508 -0.1586049), wk = 0.0033333 k( 45) = ( 0.1000000 0.3844404 -0.0228978), wk = 0.0033333 k( 46) = ( 0.1000000 0.3844404 0.1204418), wk = 0.0033333 k( 47) = ( 0.1000000 0.3844404 0.2637815), wk = 0.0033333 k( 48) = ( 0.1000000 0.3844404 -0.4529167), wk = 0.0033333 k( 49) = ( 0.1000000 0.3844404 -0.3095771), wk = 0.0033333 k( 50) = ( 0.1000000 0.3844404 -0.1662375), wk = 0.0033333 k( 51) = ( 0.1000000 0.5263301 -0.0305304), wk = 0.0033333 k( 52) = ( 0.1000000 0.5263301 0.1128092), wk = 0.0033333 k( 53) = ( 0.1000000 0.5263301 0.2561489), wk = 0.0033333 k( 54) = ( 0.1000000 0.5263301 -0.4605494), wk = 0.0033333 k( 55) = ( 0.1000000 0.5263301 -0.3172097), wk = 0.0033333 k( 56) = ( 0.1000000 0.5263301 -0.1738701), wk = 0.0033333 k( 57) = ( 0.1000000 0.6682197 -0.0381630), wk = 0.0033333 k( 58) = ( 0.1000000 0.6682197 0.1051766), wk = 0.0033333 k( 59) = ( 0.1000000 0.6682197 0.2485163), wk = 0.0033333 k( 60) = ( 0.1000000 0.6682197 -0.4681820), wk = 0.0033333 k( 61) = ( 0.1000000 0.6682197 -0.3248423), wk = 0.0033333 k( 62) = ( 0.1000000 0.6682197 -0.1815027), wk = 0.0033333 k( 63) = ( 0.1000000 -0.6087870 0.0305304), wk = 0.0033333 k( 64) = ( 0.1000000 -0.6087870 0.1738701), wk = 0.0033333 k( 65) = ( 0.1000000 -0.6087870 0.3172097), wk = 0.0033333 k( 66) = ( 0.1000000 -0.6087870 -0.3994885), wk = 0.0033333 k( 67) = ( 0.1000000 -0.6087870 -0.2561489), wk = 0.0033333 k( 68) = ( 0.1000000 -0.6087870 -0.1128092), wk = 0.0033333 k( 69) = ( 0.1000000 -0.4668974 0.0228978), wk = 0.0033333 k( 70) = ( 0.1000000 -0.4668974 0.1662375), wk = 0.0033333 k( 71) = ( 0.1000000 -0.4668974 0.3095771), wk = 0.0033333 k( 72) = ( 0.1000000 -0.4668974 -0.4071211), wk = 0.0033333 k( 73) = ( 0.1000000 -0.4668974 -0.2637815), wk = 0.0033333 k( 74) = ( 0.1000000 -0.4668974 -0.1204418), wk = 0.0033333 k( 75) = ( 0.1000000 -0.3250077 0.0152652), wk = 0.0033333 k( 76) = ( 0.1000000 -0.3250077 0.1586049), wk = 0.0033333 k( 77) = ( 0.1000000 -0.3250077 0.3019445), wk = 0.0033333 k( 78) = ( 0.1000000 -0.3250077 -0.4147537), wk = 0.0033333 k( 79) = ( 0.1000000 -0.3250077 -0.2714141), wk = 0.0033333 k( 80) = ( 0.1000000 -0.3250077 -0.1280744), wk = 0.0033333 k( 81) = ( 0.1000000 -0.1831181 0.0076326), wk = 0.0033333 k( 82) = ( 0.1000000 -0.1831181 0.1509722), wk = 0.0033333 k( 83) = ( 0.1000000 -0.1831181 0.2943119), wk = 0.0033333 k( 84) = ( 0.1000000 -0.1831181 -0.4223863), wk = 0.0033333 k( 85) = ( 0.1000000 -0.1831181 -0.2790467), wk = 0.0033333 k( 86) = ( 0.1000000 -0.1831181 -0.1357070), wk = 0.0033333 k( 87) = ( 0.1000000 -0.0412285 -0.0000000), wk = 0.0033333 k( 88) = ( 0.1000000 -0.0412285 0.1433396), wk = 0.0033333 k( 89) = ( 0.1000000 -0.0412285 0.2866793), wk = 0.0033333 k( 90) = ( 0.1000000 -0.0412285 -0.4300189), wk = 0.0033333 k( 91) = ( 0.1000000 -0.0412285 -0.2866793), wk = 0.0033333 k( 92) = ( 0.1000000 -0.0412285 -0.1433396), wk = 0.0033333 k( 93) = ( 0.2000000 0.2013223 -0.0152652), wk = 0.0033333 k( 94) = ( 0.2000000 0.2013223 0.1280744), wk = 0.0033333 k( 95) = ( 0.2000000 0.2013223 0.2714141), wk = 0.0033333 k( 96) = ( 0.2000000 0.2013223 -0.4452841), wk = 0.0033333 k( 97) = ( 0.2000000 0.2013223 -0.3019445), wk = 0.0033333 k( 98) = ( 0.2000000 0.2013223 -0.1586049), wk = 0.0033333 k( 99) = ( 0.2000000 0.3432119 -0.0228978), wk = 0.0033333 k( 100) = ( 0.2000000 0.3432119 0.1204418), wk = 0.0033333 k( 101) = ( 0.2000000 0.3432119 0.2637815), wk = 0.0033333 k( 102) = ( 0.2000000 0.3432119 -0.4529167), wk = 0.0033333 k( 103) = ( 0.2000000 0.3432119 -0.3095771), wk = 0.0033333 k( 104) = ( 0.2000000 0.3432119 -0.1662375), wk = 0.0033333 k( 105) = ( 0.2000000 0.4851016 -0.0305304), wk = 0.0033333 k( 106) = ( 0.2000000 0.4851016 0.1128092), wk = 0.0033333 k( 107) = ( 0.2000000 0.4851016 0.2561489), wk = 0.0033333 k( 108) = ( 0.2000000 0.4851016 -0.4605494), wk = 0.0033333 k( 109) = ( 0.2000000 0.4851016 -0.3172097), wk = 0.0033333 k( 110) = ( 0.2000000 0.4851016 -0.1738701), wk = 0.0033333 k( 111) = ( 0.2000000 0.6269912 -0.0381630), wk = 0.0033333 k( 112) = ( 0.2000000 0.6269912 0.1051766), wk = 0.0033333 k( 113) = ( 0.2000000 0.6269912 0.2485163), wk = 0.0033333 k( 114) = ( 0.2000000 0.6269912 -0.4681820), wk = 0.0033333 k( 115) = ( 0.2000000 0.6269912 -0.3248423), wk = 0.0033333 k( 116) = ( 0.2000000 0.6269912 -0.1815027), wk = 0.0033333 k( 117) = ( 0.2000000 0.7688808 -0.0457956), wk = 0.0033333 k( 118) = ( 0.2000000 0.7688808 0.0975440), wk = 0.0033333 k( 119) = ( 0.2000000 0.7688808 0.2408837), wk = 0.0033333 k( 120) = ( 0.2000000 0.7688808 -0.4758146), wk = 0.0033333 k( 121) = ( 0.2000000 0.7688808 -0.3324749), wk = 0.0033333 k( 122) = ( 0.2000000 0.7688808 -0.1891353), wk = 0.0033333 k( 123) = ( 0.2000000 -0.5081259 0.0228978), wk = 0.0033333 k( 124) = ( 0.2000000 -0.5081259 0.1662375), wk = 0.0033333 k( 125) = ( 0.2000000 -0.5081259 0.3095771), wk = 0.0033333 k( 126) = ( 0.2000000 -0.5081259 -0.4071211), wk = 0.0033333 k( 127) = ( 0.2000000 -0.5081259 -0.2637815), wk = 0.0033333 k( 128) = ( 0.2000000 -0.5081259 -0.1204418), wk = 0.0033333 k( 129) = ( 0.2000000 -0.3662362 0.0152652), wk = 0.0033333 k( 130) = ( 0.2000000 -0.3662362 0.1586049), wk = 0.0033333 k( 131) = ( 0.2000000 -0.3662362 0.3019445), wk = 0.0033333 k( 132) = ( 0.2000000 -0.3662362 -0.4147537), wk = 0.0033333 k( 133) = ( 0.2000000 -0.3662362 -0.2714141), wk = 0.0033333 k( 134) = ( 0.2000000 -0.3662362 -0.1280744), wk = 0.0033333 k( 135) = ( 0.2000000 -0.2243466 0.0076326), wk = 0.0033333 k( 136) = ( 0.2000000 -0.2243466 0.1509722), wk = 0.0033333 k( 137) = ( 0.2000000 -0.2243466 0.2943119), wk = 0.0033333 k( 138) = ( 0.2000000 -0.2243466 -0.4223863), wk = 0.0033333 k( 139) = ( 0.2000000 -0.2243466 -0.2790467), wk = 0.0033333 k( 140) = ( 0.2000000 -0.2243466 -0.1357070), wk = 0.0033333 k( 141) = ( 0.2000000 -0.0824570 -0.0000000), wk = 0.0033333 k( 142) = ( 0.2000000 -0.0824570 0.1433396), wk = 0.0033333 k( 143) = ( 0.2000000 -0.0824570 0.2866793), wk = 0.0033333 k( 144) = ( 0.2000000 -0.0824570 -0.4300189), wk = 0.0033333 k( 145) = ( 0.2000000 -0.0824570 -0.2866793), wk = 0.0033333 k( 146) = ( 0.2000000 -0.0824570 -0.1433396), wk = 0.0033333 k( 147) = ( 0.2000000 0.0594327 -0.0076326), wk = 0.0033333 k( 148) = ( 0.2000000 0.0594327 0.1357070), wk = 0.0033333 k( 149) = ( 0.2000000 0.0594327 0.2790467), wk = 0.0033333 k( 150) = ( 0.2000000 0.0594327 -0.4376515), wk = 0.0033333 k( 151) = ( 0.2000000 0.0594327 -0.2943119), wk = 0.0033333 k( 152) = ( 0.2000000 0.0594327 -0.1509722), wk = 0.0033333 k( 153) = ( 0.3000000 0.3019835 -0.0228978), wk = 0.0033333 k( 154) = ( 0.3000000 0.3019835 0.1204418), wk = 0.0033333 k( 155) = ( 0.3000000 0.3019835 0.2637815), wk = 0.0033333 k( 156) = ( 0.3000000 0.3019835 -0.4529167), wk = 0.0033333 k( 157) = ( 0.3000000 0.3019835 -0.3095771), wk = 0.0033333 k( 158) = ( 0.3000000 0.3019835 -0.1662375), wk = 0.0033333 k( 159) = ( 0.3000000 0.4438731 -0.0305304), wk = 0.0033333 k( 160) = ( 0.3000000 0.4438731 0.1128092), wk = 0.0033333 k( 161) = ( 0.3000000 0.4438731 0.2561489), wk = 0.0033333 k( 162) = ( 0.3000000 0.4438731 -0.4605494), wk = 0.0033333 k( 163) = ( 0.3000000 0.4438731 -0.3172097), wk = 0.0033333 k( 164) = ( 0.3000000 0.4438731 -0.1738701), wk = 0.0033333 k( 165) = ( 0.3000000 0.5857627 -0.0381630), wk = 0.0033333 k( 166) = ( 0.3000000 0.5857627 0.1051766), wk = 0.0033333 k( 167) = ( 0.3000000 0.5857627 0.2485163), wk = 0.0033333 k( 168) = ( 0.3000000 0.5857627 -0.4681820), wk = 0.0033333 k( 169) = ( 0.3000000 0.5857627 -0.3248423), wk = 0.0033333 k( 170) = ( 0.3000000 0.5857627 -0.1815027), wk = 0.0033333 k( 171) = ( 0.3000000 0.7276524 -0.0457956), wk = 0.0033333 k( 172) = ( 0.3000000 0.7276524 0.0975440), wk = 0.0033333 k( 173) = ( 0.3000000 0.7276524 0.2408837), wk = 0.0033333 k( 174) = ( 0.3000000 0.7276524 -0.4758146), wk = 0.0033333 k( 175) = ( 0.3000000 0.7276524 -0.3324749), wk = 0.0033333 k( 176) = ( 0.3000000 0.7276524 -0.1891353), wk = 0.0033333 k( 177) = ( 0.3000000 0.8695420 -0.0534282), wk = 0.0033333 k( 178) = ( 0.3000000 0.8695420 0.0899114), wk = 0.0033333 k( 179) = ( 0.3000000 0.8695420 0.2332511), wk = 0.0033333 k( 180) = ( 0.3000000 0.8695420 -0.4834472), wk = 0.0033333 k( 181) = ( 0.3000000 0.8695420 -0.3401075), wk = 0.0033333 k( 182) = ( 0.3000000 0.8695420 -0.1967679), wk = 0.0033333 k( 183) = ( 0.3000000 -0.4074647 0.0152652), wk = 0.0033333 k( 184) = ( 0.3000000 -0.4074647 0.1586049), wk = 0.0033333 k( 185) = ( 0.3000000 -0.4074647 0.3019445), wk = 0.0033333 k( 186) = ( 0.3000000 -0.4074647 -0.4147537), wk = 0.0033333 k( 187) = ( 0.3000000 -0.4074647 -0.2714141), wk = 0.0033333 k( 188) = ( 0.3000000 -0.4074647 -0.1280744), wk = 0.0033333 k( 189) = ( 0.3000000 -0.2655751 0.0076326), wk = 0.0033333 k( 190) = ( 0.3000000 -0.2655751 0.1509722), wk = 0.0033333 k( 191) = ( 0.3000000 -0.2655751 0.2943119), wk = 0.0033333 k( 192) = ( 0.3000000 -0.2655751 -0.4223863), wk = 0.0033333 k( 193) = ( 0.3000000 -0.2655751 -0.2790467), wk = 0.0033333 k( 194) = ( 0.3000000 -0.2655751 -0.1357070), wk = 0.0033333 k( 195) = ( 0.3000000 -0.1236854 0.0000000), wk = 0.0033333 k( 196) = ( 0.3000000 -0.1236854 0.1433396), wk = 0.0033333 k( 197) = ( 0.3000000 -0.1236854 0.2866793), wk = 0.0033333 k( 198) = ( 0.3000000 -0.1236854 -0.4300189), wk = 0.0033333 k( 199) = ( 0.3000000 -0.1236854 -0.2866793), wk = 0.0033333 k( 200) = ( 0.3000000 -0.1236854 -0.1433396), wk = 0.0033333 k( 201) = ( 0.3000000 0.0182042 -0.0076326), wk = 0.0033333 k( 202) = ( 0.3000000 0.0182042 0.1357070), wk = 0.0033333 k( 203) = ( 0.3000000 0.0182042 0.2790467), wk = 0.0033333 k( 204) = ( 0.3000000 0.0182042 -0.4376515), wk = 0.0033333 k( 205) = ( 0.3000000 0.0182042 -0.2943119), wk = 0.0033333 k( 206) = ( 0.3000000 0.0182042 -0.1509722), wk = 0.0033333 k( 207) = ( 0.3000000 0.1600938 -0.0152652), wk = 0.0033333 k( 208) = ( 0.3000000 0.1600938 0.1280744), wk = 0.0033333 k( 209) = ( 0.3000000 0.1600938 0.2714141), wk = 0.0033333 k( 210) = ( 0.3000000 0.1600938 -0.4452841), wk = 0.0033333 k( 211) = ( 0.3000000 0.1600938 -0.3019445), wk = 0.0033333 k( 212) = ( 0.3000000 0.1600938 -0.1586049), wk = 0.0033333 k( 213) = ( 0.4000000 0.4026446 -0.0305304), wk = 0.0033333 k( 214) = ( 0.4000000 0.4026446 0.1128092), wk = 0.0033333 k( 215) = ( 0.4000000 0.4026446 0.2561489), wk = 0.0033333 k( 216) = ( 0.4000000 0.4026446 -0.4605494), wk = 0.0033333 k( 217) = ( 0.4000000 0.4026446 -0.3172097), wk = 0.0033333 k( 218) = ( 0.4000000 0.4026446 -0.1738701), wk = 0.0033333 k( 219) = ( 0.4000000 0.5445343 -0.0381630), wk = 0.0033333 k( 220) = ( 0.4000000 0.5445343 0.1051766), wk = 0.0033333 k( 221) = ( 0.4000000 0.5445343 0.2485163), wk = 0.0033333 k( 222) = ( 0.4000000 0.5445343 -0.4681820), wk = 0.0033333 k( 223) = ( 0.4000000 0.5445343 -0.3248423), wk = 0.0033333 k( 224) = ( 0.4000000 0.5445343 -0.1815027), wk = 0.0033333 k( 225) = ( 0.4000000 0.6864239 -0.0457956), wk = 0.0033333 k( 226) = ( 0.4000000 0.6864239 0.0975440), wk = 0.0033333 k( 227) = ( 0.4000000 0.6864239 0.2408837), wk = 0.0033333 k( 228) = ( 0.4000000 0.6864239 -0.4758146), wk = 0.0033333 k( 229) = ( 0.4000000 0.6864239 -0.3324749), wk = 0.0033333 k( 230) = ( 0.4000000 0.6864239 -0.1891353), wk = 0.0033333 k( 231) = ( 0.4000000 0.8283135 -0.0534282), wk = 0.0033333 k( 232) = ( 0.4000000 0.8283135 0.0899114), wk = 0.0033333 k( 233) = ( 0.4000000 0.8283135 0.2332511), wk = 0.0033333 k( 234) = ( 0.4000000 0.8283135 -0.4834472), wk = 0.0033333 k( 235) = ( 0.4000000 0.8283135 -0.3401075), wk = 0.0033333 k( 236) = ( 0.4000000 0.8283135 -0.1967679), wk = 0.0033333 k( 237) = ( 0.4000000 0.9702032 -0.0610608), wk = 0.0033333 k( 238) = ( 0.4000000 0.9702032 0.0822788), wk = 0.0033333 k( 239) = ( 0.4000000 0.9702032 0.2256185), wk = 0.0033333 k( 240) = ( 0.4000000 0.9702032 -0.4910798), wk = 0.0033333 k( 241) = ( 0.4000000 0.9702032 -0.3477401), wk = 0.0033333 k( 242) = ( 0.4000000 0.9702032 -0.2044005), wk = 0.0033333 k( 243) = ( 0.4000000 -0.3068035 0.0076326), wk = 0.0033333 k( 244) = ( 0.4000000 -0.3068035 0.1509722), wk = 0.0033333 k( 245) = ( 0.4000000 -0.3068035 0.2943119), wk = 0.0033333 k( 246) = ( 0.4000000 -0.3068035 -0.4223863), wk = 0.0033333 k( 247) = ( 0.4000000 -0.3068035 -0.2790467), wk = 0.0033333 k( 248) = ( 0.4000000 -0.3068035 -0.1357070), wk = 0.0033333 k( 249) = ( 0.4000000 -0.1649139 0.0000000), wk = 0.0033333 k( 250) = ( 0.4000000 -0.1649139 0.1433396), wk = 0.0033333 k( 251) = ( 0.4000000 -0.1649139 0.2866793), wk = 0.0033333 k( 252) = ( 0.4000000 -0.1649139 -0.4300189), wk = 0.0033333 k( 253) = ( 0.4000000 -0.1649139 -0.2866793), wk = 0.0033333 k( 254) = ( 0.4000000 -0.1649139 -0.1433396), wk = 0.0033333 k( 255) = ( 0.4000000 -0.0230243 -0.0076326), wk = 0.0033333 k( 256) = ( 0.4000000 -0.0230243 0.1357070), wk = 0.0033333 k( 257) = ( 0.4000000 -0.0230243 0.2790467), wk = 0.0033333 k( 258) = ( 0.4000000 -0.0230243 -0.4376515), wk = 0.0033333 k( 259) = ( 0.4000000 -0.0230243 -0.2943119), wk = 0.0033333 k( 260) = ( 0.4000000 -0.0230243 -0.1509722), wk = 0.0033333 k( 261) = ( 0.4000000 0.1188654 -0.0152652), wk = 0.0033333 k( 262) = ( 0.4000000 0.1188654 0.1280744), wk = 0.0033333 k( 263) = ( 0.4000000 0.1188654 0.2714141), wk = 0.0033333 k( 264) = ( 0.4000000 0.1188654 -0.4452841), wk = 0.0033333 k( 265) = ( 0.4000000 0.1188654 -0.3019445), wk = 0.0033333 k( 266) = ( 0.4000000 0.1188654 -0.1586049), wk = 0.0033333 k( 267) = ( 0.4000000 0.2607550 -0.0228978), wk = 0.0033333 k( 268) = ( 0.4000000 0.2607550 0.1204418), wk = 0.0033333 k( 269) = ( 0.4000000 0.2607550 0.2637815), wk = 0.0033333 k( 270) = ( 0.4000000 0.2607550 -0.4529167), wk = 0.0033333 k( 271) = ( 0.4000000 0.2607550 -0.3095771), wk = 0.0033333 k( 272) = ( 0.4000000 0.2607550 -0.1662375), wk = 0.0033333 k( 273) = ( -0.5000000 -0.5033058 0.0381630), wk = 0.0016667 k( 274) = ( -0.5000000 -0.5033058 0.1815027), wk = 0.0033333 k( 275) = ( -0.5000000 -0.5033058 0.3248423), wk = 0.0033333 k( 276) = ( -0.5000000 -0.5033058 -0.3918559), wk = 0.0016667 k( 277) = ( -0.5000000 -0.3614161 0.0305304), wk = 0.0033333 k( 278) = ( -0.5000000 -0.3614161 0.1738701), wk = 0.0033333 k( 279) = ( -0.5000000 -0.3614161 0.3172097), wk = 0.0033333 k( 280) = ( -0.5000000 -0.3614161 -0.3994885), wk = 0.0033333 k( 281) = ( -0.5000000 -0.3614161 -0.2561489), wk = 0.0033333 k( 282) = ( -0.5000000 -0.3614161 -0.1128092), wk = 0.0033333 k( 283) = ( -0.5000000 -0.2195265 0.0228978), wk = 0.0033333 k( 284) = ( -0.5000000 -0.2195265 0.1662375), wk = 0.0033333 k( 285) = ( -0.5000000 -0.2195265 0.3095771), wk = 0.0033333 k( 286) = ( -0.5000000 -0.2195265 -0.4071211), wk = 0.0033333 k( 287) = ( -0.5000000 -0.2195265 -0.2637815), wk = 0.0033333 k( 288) = ( -0.5000000 -0.2195265 -0.1204418), wk = 0.0033333 k( 289) = ( -0.5000000 -0.0776369 0.0152652), wk = 0.0033333 k( 290) = ( -0.5000000 -0.0776369 0.1586049), wk = 0.0033333 k( 291) = ( -0.5000000 -0.0776369 0.3019445), wk = 0.0033333 k( 292) = ( -0.5000000 -0.0776369 -0.4147537), wk = 0.0033333 k( 293) = ( -0.5000000 -0.0776369 -0.2714141), wk = 0.0033333 k( 294) = ( -0.5000000 -0.0776369 -0.1280744), wk = 0.0033333 k( 295) = ( -0.5000000 0.0642528 0.0076326), wk = 0.0033333 k( 296) = ( -0.5000000 0.0642528 0.1509722), wk = 0.0033333 k( 297) = ( -0.5000000 0.0642528 0.2943119), wk = 0.0033333 k( 298) = ( -0.5000000 0.0642528 -0.4223863), wk = 0.0033333 k( 299) = ( -0.5000000 0.0642528 -0.2790467), wk = 0.0033333 k( 300) = ( -0.5000000 0.0642528 -0.1357070), wk = 0.0033333 k( 301) = ( -0.5000000 -1.2127540 0.0763260), wk = 0.0016667 k( 302) = ( -0.5000000 -1.2127540 0.2196657), wk = 0.0033333 k( 303) = ( -0.5000000 -1.2127540 0.3630053), wk = 0.0033333 k( 304) = ( -0.5000000 -1.2127540 -0.3536929), wk = 0.0016667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0016667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0033333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0033333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0016667 k( 5) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0033333 k( 6) = ( 0.0000000 0.1000000 0.1666667), wk = 0.0033333 k( 7) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0033333 k( 8) = ( 0.0000000 0.1000000 -0.5000000), wk = 0.0033333 k( 9) = ( 0.0000000 0.1000000 -0.3333333), wk = 0.0033333 k( 10) = ( 0.0000000 0.1000000 -0.1666667), wk = 0.0033333 k( 11) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0033333 k( 12) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0033333 k( 13) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0033333 k( 14) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0033333 k( 15) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0033333 k( 16) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0033333 k( 17) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0033333 k( 18) = ( 0.0000000 0.3000000 0.1666667), wk = 0.0033333 k( 19) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0033333 k( 20) = ( 0.0000000 0.3000000 -0.5000000), wk = 0.0033333 k( 21) = ( 0.0000000 0.3000000 -0.3333333), wk = 0.0033333 k( 22) = ( 0.0000000 0.3000000 -0.1666667), wk = 0.0033333 k( 23) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0033333 k( 24) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0033333 k( 25) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0033333 k( 26) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0033333 k( 27) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0033333 k( 28) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0033333 k( 29) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0016667 k( 30) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0033333 k( 31) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0033333 k( 32) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0016667 k( 33) = ( 0.1000000 0.0000000 -0.0000000), wk = 0.0033333 k( 34) = ( 0.1000000 0.0000000 0.1666667), wk = 0.0033333 k( 35) = ( 0.1000000 0.0000000 0.3333333), wk = 0.0033333 k( 36) = ( 0.1000000 0.0000000 -0.5000000), wk = 0.0033333 k( 37) = ( 0.1000000 0.0000000 -0.3333333), wk = 0.0033333 k( 38) = ( 0.1000000 0.0000000 -0.1666667), wk = 0.0033333 k( 39) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0033333 k( 40) = ( 0.1000000 0.1000000 0.1666667), wk = 0.0033333 k( 41) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0033333 k( 42) = ( 0.1000000 0.1000000 -0.5000000), wk = 0.0033333 k( 43) = ( 0.1000000 0.1000000 -0.3333333), wk = 0.0033333 k( 44) = ( 0.1000000 0.1000000 -0.1666667), wk = 0.0033333 k( 45) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0033333 k( 46) = ( 0.1000000 0.2000000 0.1666667), wk = 0.0033333 k( 47) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0033333 k( 48) = ( 0.1000000 0.2000000 -0.5000000), wk = 0.0033333 k( 49) = ( 0.1000000 0.2000000 -0.3333333), wk = 0.0033333 k( 50) = ( 0.1000000 0.2000000 -0.1666667), wk = 0.0033333 k( 51) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0033333 k( 52) = ( 0.1000000 0.3000000 0.1666667), wk = 0.0033333 k( 53) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0033333 k( 54) = ( 0.1000000 0.3000000 -0.5000000), wk = 0.0033333 k( 55) = ( 0.1000000 0.3000000 -0.3333333), wk = 0.0033333 k( 56) = ( 0.1000000 0.3000000 -0.1666667), wk = 0.0033333 k( 57) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0033333 k( 58) = ( 0.1000000 0.4000000 0.1666667), wk = 0.0033333 k( 59) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0033333 k( 60) = ( 0.1000000 0.4000000 -0.5000000), wk = 0.0033333 k( 61) = ( 0.1000000 0.4000000 -0.3333333), wk = 0.0033333 k( 62) = ( 0.1000000 0.4000000 -0.1666667), wk = 0.0033333 k( 63) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0033333 k( 64) = ( 0.1000000 -0.5000000 0.1666667), wk = 0.0033333 k( 65) = ( 0.1000000 -0.5000000 0.3333333), wk = 0.0033333 k( 66) = ( 0.1000000 -0.5000000 -0.5000000), wk = 0.0033333 k( 67) = ( 0.1000000 -0.5000000 -0.3333333), wk = 0.0033333 k( 68) = ( 0.1000000 -0.5000000 -0.1666667), wk = 0.0033333 k( 69) = ( 0.1000000 -0.4000000 0.0000000), wk = 0.0033333 k( 70) = ( 0.1000000 -0.4000000 0.1666667), wk = 0.0033333 k( 71) = ( 0.1000000 -0.4000000 0.3333333), wk = 0.0033333 k( 72) = ( 0.1000000 -0.4000000 -0.5000000), wk = 0.0033333 k( 73) = ( 0.1000000 -0.4000000 -0.3333333), wk = 0.0033333 k( 74) = ( 0.1000000 -0.4000000 -0.1666667), wk = 0.0033333 k( 75) = ( 0.1000000 -0.3000000 0.0000000), wk = 0.0033333 k( 76) = ( 0.1000000 -0.3000000 0.1666667), wk = 0.0033333 k( 77) = ( 0.1000000 -0.3000000 0.3333333), wk = 0.0033333 k( 78) = ( 0.1000000 -0.3000000 -0.5000000), wk = 0.0033333 k( 79) = ( 0.1000000 -0.3000000 -0.3333333), wk = 0.0033333 k( 80) = ( 0.1000000 -0.3000000 -0.1666667), wk = 0.0033333 k( 81) = ( 0.1000000 -0.2000000 -0.0000000), wk = 0.0033333 k( 82) = ( 0.1000000 -0.2000000 0.1666667), wk = 0.0033333 k( 83) = ( 0.1000000 -0.2000000 0.3333333), wk = 0.0033333 k( 84) = ( 0.1000000 -0.2000000 -0.5000000), wk = 0.0033333 k( 85) = ( 0.1000000 -0.2000000 -0.3333333), wk = 0.0033333 k( 86) = ( 0.1000000 -0.2000000 -0.1666667), wk = 0.0033333 k( 87) = ( 0.1000000 -0.1000000 -0.0000000), wk = 0.0033333 k( 88) = ( 0.1000000 -0.1000000 0.1666667), wk = 0.0033333 k( 89) = ( 0.1000000 -0.1000000 0.3333333), wk = 0.0033333 k( 90) = ( 0.1000000 -0.1000000 -0.5000000), wk = 0.0033333 k( 91) = ( 0.1000000 -0.1000000 -0.3333333), wk = 0.0033333 k( 92) = ( 0.1000000 -0.1000000 -0.1666667), wk = 0.0033333 k( 93) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0033333 k( 94) = ( 0.2000000 0.0000000 0.1666667), wk = 0.0033333 k( 95) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0033333 k( 96) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0033333 k( 97) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0033333 k( 98) = ( 0.2000000 0.0000000 -0.1666667), wk = 0.0033333 k( 99) = ( 0.2000000 0.1000000 -0.0000000), wk = 0.0033333 k( 100) = ( 0.2000000 0.1000000 0.1666667), wk = 0.0033333 k( 101) = ( 0.2000000 0.1000000 0.3333333), wk = 0.0033333 k( 102) = ( 0.2000000 0.1000000 -0.5000000), wk = 0.0033333 k( 103) = ( 0.2000000 0.1000000 -0.3333333), wk = 0.0033333 k( 104) = ( 0.2000000 0.1000000 -0.1666667), wk = 0.0033333 k( 105) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0033333 k( 106) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0033333 k( 107) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0033333 k( 108) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0033333 k( 109) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0033333 k( 110) = ( 0.2000000 0.2000000 -0.1666667), wk = 0.0033333 k( 111) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0033333 k( 112) = ( 0.2000000 0.3000000 0.1666667), wk = 0.0033333 k( 113) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0033333 k( 114) = ( 0.2000000 0.3000000 -0.5000000), wk = 0.0033333 k( 115) = ( 0.2000000 0.3000000 -0.3333333), wk = 0.0033333 k( 116) = ( 0.2000000 0.3000000 -0.1666667), wk = 0.0033333 k( 117) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0033333 k( 118) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0033333 k( 119) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0033333 k( 120) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0033333 k( 121) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0033333 k( 122) = ( 0.2000000 0.4000000 -0.1666667), wk = 0.0033333 k( 123) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0033333 k( 124) = ( 0.2000000 -0.5000000 0.1666667), wk = 0.0033333 k( 125) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0033333 k( 126) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0033333 k( 127) = ( 0.2000000 -0.5000000 -0.3333333), wk = 0.0033333 k( 128) = ( 0.2000000 -0.5000000 -0.1666667), wk = 0.0033333 k( 129) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0033333 k( 130) = ( 0.2000000 -0.4000000 0.1666667), wk = 0.0033333 k( 131) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0033333 k( 132) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0033333 k( 133) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0033333 k( 134) = ( 0.2000000 -0.4000000 -0.1666667), wk = 0.0033333 k( 135) = ( 0.2000000 -0.3000000 0.0000000), wk = 0.0033333 k( 136) = ( 0.2000000 -0.3000000 0.1666667), wk = 0.0033333 k( 137) = ( 0.2000000 -0.3000000 0.3333333), wk = 0.0033333 k( 138) = ( 0.2000000 -0.3000000 -0.5000000), wk = 0.0033333 k( 139) = ( 0.2000000 -0.3000000 -0.3333333), wk = 0.0033333 k( 140) = ( 0.2000000 -0.3000000 -0.1666667), wk = 0.0033333 k( 141) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0033333 k( 142) = ( 0.2000000 -0.2000000 0.1666667), wk = 0.0033333 k( 143) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0033333 k( 144) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0033333 k( 145) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0033333 k( 146) = ( 0.2000000 -0.2000000 -0.1666667), wk = 0.0033333 k( 147) = ( 0.2000000 -0.1000000 -0.0000000), wk = 0.0033333 k( 148) = ( 0.2000000 -0.1000000 0.1666667), wk = 0.0033333 k( 149) = ( 0.2000000 -0.1000000 0.3333333), wk = 0.0033333 k( 150) = ( 0.2000000 -0.1000000 -0.5000000), wk = 0.0033333 k( 151) = ( 0.2000000 -0.1000000 -0.3333333), wk = 0.0033333 k( 152) = ( 0.2000000 -0.1000000 -0.1666667), wk = 0.0033333 k( 153) = ( 0.3000000 0.0000000 -0.0000000), wk = 0.0033333 k( 154) = ( 0.3000000 0.0000000 0.1666667), wk = 0.0033333 k( 155) = ( 0.3000000 0.0000000 0.3333333), wk = 0.0033333 k( 156) = ( 0.3000000 0.0000000 -0.5000000), wk = 0.0033333 k( 157) = ( 0.3000000 0.0000000 -0.3333333), wk = 0.0033333 k( 158) = ( 0.3000000 0.0000000 -0.1666667), wk = 0.0033333 k( 159) = ( 0.3000000 0.1000000 -0.0000000), wk = 0.0033333 k( 160) = ( 0.3000000 0.1000000 0.1666667), wk = 0.0033333 k( 161) = ( 0.3000000 0.1000000 0.3333333), wk = 0.0033333 k( 162) = ( 0.3000000 0.1000000 -0.5000000), wk = 0.0033333 k( 163) = ( 0.3000000 0.1000000 -0.3333333), wk = 0.0033333 k( 164) = ( 0.3000000 0.1000000 -0.1666667), wk = 0.0033333 k( 165) = ( 0.3000000 0.2000000 -0.0000000), wk = 0.0033333 k( 166) = ( 0.3000000 0.2000000 0.1666667), wk = 0.0033333 k( 167) = ( 0.3000000 0.2000000 0.3333333), wk = 0.0033333 k( 168) = ( 0.3000000 0.2000000 -0.5000000), wk = 0.0033333 k( 169) = ( 0.3000000 0.2000000 -0.3333333), wk = 0.0033333 k( 170) = ( 0.3000000 0.2000000 -0.1666667), wk = 0.0033333 k( 171) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0033333 k( 172) = ( 0.3000000 0.3000000 0.1666667), wk = 0.0033333 k( 173) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0033333 k( 174) = ( 0.3000000 0.3000000 -0.5000000), wk = 0.0033333 k( 175) = ( 0.3000000 0.3000000 -0.3333333), wk = 0.0033333 k( 176) = ( 0.3000000 0.3000000 -0.1666667), wk = 0.0033333 k( 177) = ( 0.3000000 0.4000000 -0.0000000), wk = 0.0033333 k( 178) = ( 0.3000000 0.4000000 0.1666667), wk = 0.0033333 k( 179) = ( 0.3000000 0.4000000 0.3333333), wk = 0.0033333 k( 180) = ( 0.3000000 0.4000000 -0.5000000), wk = 0.0033333 k( 181) = ( 0.3000000 0.4000000 -0.3333333), wk = 0.0033333 k( 182) = ( 0.3000000 0.4000000 -0.1666667), wk = 0.0033333 k( 183) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0033333 k( 184) = ( 0.3000000 -0.5000000 0.1666667), wk = 0.0033333 k( 185) = ( 0.3000000 -0.5000000 0.3333333), wk = 0.0033333 k( 186) = ( 0.3000000 -0.5000000 -0.5000000), wk = 0.0033333 k( 187) = ( 0.3000000 -0.5000000 -0.3333333), wk = 0.0033333 k( 188) = ( 0.3000000 -0.5000000 -0.1666667), wk = 0.0033333 k( 189) = ( 0.3000000 -0.4000000 0.0000000), wk = 0.0033333 k( 190) = ( 0.3000000 -0.4000000 0.1666667), wk = 0.0033333 k( 191) = ( 0.3000000 -0.4000000 0.3333333), wk = 0.0033333 k( 192) = ( 0.3000000 -0.4000000 -0.5000000), wk = 0.0033333 k( 193) = ( 0.3000000 -0.4000000 -0.3333333), wk = 0.0033333 k( 194) = ( 0.3000000 -0.4000000 -0.1666667), wk = 0.0033333 k( 195) = ( 0.3000000 -0.3000000 0.0000000), wk = 0.0033333 k( 196) = ( 0.3000000 -0.3000000 0.1666667), wk = 0.0033333 k( 197) = ( 0.3000000 -0.3000000 0.3333333), wk = 0.0033333 k( 198) = ( 0.3000000 -0.3000000 -0.5000000), wk = 0.0033333 k( 199) = ( 0.3000000 -0.3000000 -0.3333333), wk = 0.0033333 k( 200) = ( 0.3000000 -0.3000000 -0.1666667), wk = 0.0033333 k( 201) = ( 0.3000000 -0.2000000 -0.0000000), wk = 0.0033333 k( 202) = ( 0.3000000 -0.2000000 0.1666667), wk = 0.0033333 k( 203) = ( 0.3000000 -0.2000000 0.3333333), wk = 0.0033333 k( 204) = ( 0.3000000 -0.2000000 -0.5000000), wk = 0.0033333 k( 205) = ( 0.3000000 -0.2000000 -0.3333333), wk = 0.0033333 k( 206) = ( 0.3000000 -0.2000000 -0.1666667), wk = 0.0033333 k( 207) = ( 0.3000000 -0.1000000 -0.0000000), wk = 0.0033333 k( 208) = ( 0.3000000 -0.1000000 0.1666667), wk = 0.0033333 k( 209) = ( 0.3000000 -0.1000000 0.3333333), wk = 0.0033333 k( 210) = ( 0.3000000 -0.1000000 -0.5000000), wk = 0.0033333 k( 211) = ( 0.3000000 -0.1000000 -0.3333333), wk = 0.0033333 k( 212) = ( 0.3000000 -0.1000000 -0.1666667), wk = 0.0033333 k( 213) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0033333 k( 214) = ( 0.4000000 0.0000000 0.1666667), wk = 0.0033333 k( 215) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0033333 k( 216) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0033333 k( 217) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0033333 k( 218) = ( 0.4000000 0.0000000 -0.1666667), wk = 0.0033333 k( 219) = ( 0.4000000 0.1000000 -0.0000000), wk = 0.0033333 k( 220) = ( 0.4000000 0.1000000 0.1666667), wk = 0.0033333 k( 221) = ( 0.4000000 0.1000000 0.3333333), wk = 0.0033333 k( 222) = ( 0.4000000 0.1000000 -0.5000000), wk = 0.0033333 k( 223) = ( 0.4000000 0.1000000 -0.3333333), wk = 0.0033333 k( 224) = ( 0.4000000 0.1000000 -0.1666667), wk = 0.0033333 k( 225) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0033333 k( 226) = ( 0.4000000 0.2000000 0.1666667), wk = 0.0033333 k( 227) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0033333 k( 228) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0033333 k( 229) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0033333 k( 230) = ( 0.4000000 0.2000000 -0.1666667), wk = 0.0033333 k( 231) = ( 0.4000000 0.3000000 -0.0000000), wk = 0.0033333 k( 232) = ( 0.4000000 0.3000000 0.1666667), wk = 0.0033333 k( 233) = ( 0.4000000 0.3000000 0.3333333), wk = 0.0033333 k( 234) = ( 0.4000000 0.3000000 -0.5000000), wk = 0.0033333 k( 235) = ( 0.4000000 0.3000000 -0.3333333), wk = 0.0033333 k( 236) = ( 0.4000000 0.3000000 -0.1666667), wk = 0.0033333 k( 237) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0033333 k( 238) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0033333 k( 239) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0033333 k( 240) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0033333 k( 241) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0033333 k( 242) = ( 0.4000000 0.4000000 -0.1666667), wk = 0.0033333 k( 243) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0033333 k( 244) = ( 0.4000000 -0.5000000 0.1666667), wk = 0.0033333 k( 245) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0033333 k( 246) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0033333 k( 247) = ( 0.4000000 -0.5000000 -0.3333333), wk = 0.0033333 k( 248) = ( 0.4000000 -0.5000000 -0.1666667), wk = 0.0033333 k( 249) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0033333 k( 250) = ( 0.4000000 -0.4000000 0.1666667), wk = 0.0033333 k( 251) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0033333 k( 252) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0033333 k( 253) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0033333 k( 254) = ( 0.4000000 -0.4000000 -0.1666667), wk = 0.0033333 k( 255) = ( 0.4000000 -0.3000000 0.0000000), wk = 0.0033333 k( 256) = ( 0.4000000 -0.3000000 0.1666667), wk = 0.0033333 k( 257) = ( 0.4000000 -0.3000000 0.3333333), wk = 0.0033333 k( 258) = ( 0.4000000 -0.3000000 -0.5000000), wk = 0.0033333 k( 259) = ( 0.4000000 -0.3000000 -0.3333333), wk = 0.0033333 k( 260) = ( 0.4000000 -0.3000000 -0.1666667), wk = 0.0033333 k( 261) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0033333 k( 262) = ( 0.4000000 -0.2000000 0.1666667), wk = 0.0033333 k( 263) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0033333 k( 264) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0033333 k( 265) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0033333 k( 266) = ( 0.4000000 -0.2000000 -0.1666667), wk = 0.0033333 k( 267) = ( 0.4000000 -0.1000000 -0.0000000), wk = 0.0033333 k( 268) = ( 0.4000000 -0.1000000 0.1666667), wk = 0.0033333 k( 269) = ( 0.4000000 -0.1000000 0.3333333), wk = 0.0033333 k( 270) = ( 0.4000000 -0.1000000 -0.5000000), wk = 0.0033333 k( 271) = ( 0.4000000 -0.1000000 -0.3333333), wk = 0.0033333 k( 272) = ( 0.4000000 -0.1000000 -0.1666667), wk = 0.0033333 k( 273) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0016667 k( 274) = ( -0.5000000 -0.0000000 0.1666667), wk = 0.0033333 k( 275) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0033333 k( 276) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0016667 k( 277) = ( -0.5000000 0.1000000 -0.0000000), wk = 0.0033333 k( 278) = ( -0.5000000 0.1000000 0.1666667), wk = 0.0033333 k( 279) = ( -0.5000000 0.1000000 0.3333333), wk = 0.0033333 k( 280) = ( -0.5000000 0.1000000 -0.5000000), wk = 0.0033333 k( 281) = ( -0.5000000 0.1000000 -0.3333333), wk = 0.0033333 k( 282) = ( -0.5000000 0.1000000 -0.1666667), wk = 0.0033333 k( 283) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0033333 k( 284) = ( -0.5000000 0.2000000 0.1666667), wk = 0.0033333 k( 285) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0033333 k( 286) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0033333 k( 287) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0033333 k( 288) = ( -0.5000000 0.2000000 -0.1666667), wk = 0.0033333 k( 289) = ( -0.5000000 0.3000000 -0.0000000), wk = 0.0033333 k( 290) = ( -0.5000000 0.3000000 0.1666667), wk = 0.0033333 k( 291) = ( -0.5000000 0.3000000 0.3333333), wk = 0.0033333 k( 292) = ( -0.5000000 0.3000000 -0.5000000), wk = 0.0033333 k( 293) = ( -0.5000000 0.3000000 -0.3333333), wk = 0.0033333 k( 294) = ( -0.5000000 0.3000000 -0.1666667), wk = 0.0033333 k( 295) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0033333 k( 296) = ( -0.5000000 0.4000000 0.1666667), wk = 0.0033333 k( 297) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0033333 k( 298) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0033333 k( 299) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0033333 k( 300) = ( -0.5000000 0.4000000 -0.1666667), wk = 0.0033333 k( 301) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0016667 k( 302) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0033333 k( 303) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0033333 k( 304) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0016667 Dense grid: 5095 G-vectors FFT dimensions: ( 24, 24, 27) Smooth grid: 3491 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 32, 20) NL pseudopotentials 0.01 Mb ( 16, 28) Each V/rho on FFT grid 0.01 Mb ( 576) Each G-vector array 0.00 Mb ( 142) G-vector shells 0.00 Mb ( 129) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 32, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.02 Mb ( 28, 2, 20) Arrays for rho mixing 0.07 Mb ( 576, 8) Initial potential from superposition of free atoms starting charge 11.99985, renormalised to 12.00000 Starting wfc are 16 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.7 secs per-process dynamical memory: 3.4 Mb Self-consistent Calculation iteration # 1 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 3.3 total cpu time spent up to now is 24.7 secs total energy = -41.54998326 Ry Harris-Foulkes estimate = -41.55010834 Ry estimated scf accuracy < 0.00360636 Ry iteration # 2 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 30.0 secs total energy = -41.55014613 Ry Harris-Foulkes estimate = -41.55011320 Ry estimated scf accuracy < 0.00026770 Ry iteration # 3 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 2.1 total cpu time spent up to now is 36.5 secs total energy = -41.55015634 Ry Harris-Foulkes estimate = -41.55015783 Ry estimated scf accuracy < 0.00000765 Ry iteration # 4 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-08, avg # of iterations = 2.0 total cpu time spent up to now is 43.3 secs total energy = -41.55015772 Ry Harris-Foulkes estimate = -41.55015778 Ry estimated scf accuracy < 0.00000032 Ry iteration # 5 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-09, avg # of iterations = 2.0 total cpu time spent up to now is 50.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 427 PWs) bands (ev): -7.0511 -7.0511 -0.9060 -0.9060 3.4617 3.4617 7.1215 7.1215 12.2859 12.2859 14.2392 14.2392 14.6866 14.6866 14.7513 14.7513 15.1872 15.1872 20.2313 20.2313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1433 ( 425 PWs) bands (ev): -6.8227 -6.8227 -1.8982 -1.8982 4.6446 4.6446 7.3446 7.3446 11.9398 11.9398 13.5281 13.5281 14.5544 14.5544 14.6582 14.6582 15.2066 15.2066 21.1396 21.1398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2867 ( 426 PWs) bands (ev): -6.1437 -6.1437 -3.5580 -3.5580 6.7859 6.7859 7.9791 7.9791 10.7550 10.7550 11.6238 11.6238 14.7685 14.7685 15.1563 15.1563 15.8458 15.8458 21.5703 21.5704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.4300 ( 424 PWs) bands (ev): -5.0359 -5.0359 -5.0359 -5.0359 8.4867 8.4867 8.4867 8.4867 9.9856 9.9856 9.9856 9.9856 15.0045 15.0045 15.0045 15.0045 18.3845 18.3845 18.3845 18.3845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1419-0.0076 ( 432 PWs) bands (ev): -6.8327 -6.8327 -0.7642 -0.7642 3.6738 3.6738 7.1192 7.1192 12.0507 12.0507 12.7678 12.7678 13.9528 13.9528 14.4032 14.4032 14.9946 14.9946 20.6000 20.6000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1419 0.1357 ( 431 PWs) bands (ev): -6.6279 -6.6279 -1.6445 -1.6445 4.6624 4.6624 7.3925 7.3925 11.7183 11.7183 12.8658 12.8658 13.5374 13.5374 14.0750 14.0750 15.0436 15.0436 21.2933 21.2934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1419 0.2790 ( 429 PWs) bands (ev): -5.9734 -5.9734 -3.2772 -3.2772 6.5003 6.5003 8.2457 8.2457 10.3826 10.3826 12.3764 12.3764 13.2185 13.2185 13.5639 13.5639 16.1333 16.1333 21.5701 21.5702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1419-0.4377 ( 433 PWs) bands (ev): -4.8915 -4.8915 -4.7601 -4.7601 8.0719 8.0719 8.1914 8.1914 10.4629 10.4629 10.6327 10.6327 13.3016 13.3016 13.5149 13.5149 18.5442 18.5442 18.8488 18.8488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1419-0.2943 ( 431 PWs) bands (ev): -5.8833 -5.8833 -3.4404 -3.4404 6.6741 6.6741 8.3560 8.3560 10.2284 10.2284 12.1569 12.1569 13.0083 13.0083 13.7509 13.7509 16.3270 16.3270 21.5246 21.5246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1419-0.1510 ( 427 PWs) bands (ev): -6.5823 -6.5823 -1.8032 -1.8032 4.8480 4.8480 7.4500 7.4500 11.4878 11.4878 12.7688 12.7688 13.5079 13.5079 14.1298 14.1298 15.1202 15.1202 21.3142 21.3142 occupation numbers 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 0.0000 0.0000 k = 0.0000 0.2838-0.0153 ( 428 PWs) bands (ev): -6.1892 -6.1892 -0.3645 -0.3645 4.2877 4.2877 7.1034 7.1034 9.5135 9.5135 10.9790 10.9790 12.8399 12.8399 13.9564 13.9564 15.9784 15.9784 21.0474 21.0475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2838 0.1281 ( 434 PWs) bands (ev): -6.0081 -6.0081 -1.0787 -1.0787 4.9155 4.9155 7.5587 7.5587 9.7379 9.7379 11.0124 11.0124 11.5612 11.5612 14.3136 14.3136 16.0611 16.0611 19.7931 19.7931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2838 0.2714 ( 435 PWs) bands (ev): -5.3822 -5.3822 -2.6223 -2.6223 6.1860 6.1860 8.6165 8.6165 9.9714 9.9714 10.3529 10.3529 10.9207 10.9207 13.4070 13.4070 16.9810 16.9810 19.1546 19.1546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2838-0.4453 ( 430 PWs) bands (ev): -4.3363 -4.3363 -4.0817 -4.0817 7.5043 7.5043 7.7158 7.7158 10.4112 10.4112 10.6373 10.6373 11.4802 11.4802 11.7943 11.7943 18.7066 18.7066 19.1924 19.1925 occupation numbers 1.0000 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 k = 0.0000 0.2838-0.3019 ( 431 PWs) bands (ev): -5.2073 -5.2073 -2.9344 -2.9344 6.3998 6.3998 8.6896 8.6896 9.6141 9.6141 10.4975 10.4975 11.0584 11.0584 13.2843 13.2843 17.3727 17.3727 19.4451 19.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2838-0.1586 ( 428 PWs) bands (ev): -5.9194 -5.9194 -1.3711 -1.3711 5.1734 5.1734 7.7075 7.7075 9.5069 9.5069 10.9086 10.9086 11.6681 11.6681 14.2689 14.2689 16.2814 16.2814 20.6871 20.6871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4257-0.0229 ( 431 PWs) bands (ev): -5.1692 -5.1692 0.1756 0.1756 5.2098 5.2098 6.0143 6.0143 7.8331 7.8331 9.1231 9.1231 12.2789 12.2789 13.3175 13.3175 17.3428 17.3428 19.3632 19.3632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4257 0.1204 ( 437 PWs) bands (ev): -5.0102 -5.0102 -0.3234 -0.3234 5.1449 5.1449 6.8356 6.8356 8.0904 8.0904 8.7947 8.7947 11.1608 11.1608 14.1782 14.1782 16.8321 16.8321 18.0766 18.0766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4257 0.2638 ( 433 PWs) bands (ev): -4.4165 -4.4165 -1.6793 -1.6793 5.7210 5.7210 7.6671 7.6671 7.8490 7.8490 8.8766 8.8766 10.8605 10.8605 13.6752 13.6752 16.7144 16.7144 18.2529 18.2529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4257-0.4529 ( 437 PWs) bands (ev): -3.4208 -3.4208 -3.0668 -3.0668 6.5300 6.5300 6.8744 6.8744 8.2948 8.2948 8.5552 8.5552 12.2115 12.2115 12.5146 12.5146 17.6213 17.6213 17.7921 17.7921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4257-0.3096 ( 435 PWs) bands (ev): -4.1735 -4.1735 -2.0993 -2.0993 5.6183 5.6183 7.7290 7.7290 8.3060 8.3060 8.5827 8.5827 11.2061 11.2061 13.7563 13.7563 16.9349 16.9349 18.5309 18.5310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4257-0.1662 ( 432 PWs) bands (ev): -4.8865 -4.8865 -0.6878 -0.6878 5.1680 5.1680 6.8293 6.8293 8.1661 8.1661 9.3330 9.3330 10.9450 10.9450 14.2059 14.2059 17.2257 17.2257 18.5302 18.5302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5676-0.0305 ( 437 PWs) bands (ev): -3.9455 -3.9455 0.4551 0.4551 4.1924 4.1924 6.1938 6.1938 6.8362 6.8362 8.9362 8.9362 11.5519 11.5519 12.4602 12.4602 17.2700 17.2700 18.0739 18.0739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5676 0.1128 ( 436 PWs) bands (ev): -3.7965 -3.7965 0.2353 0.2353 4.0048 4.0048 6.4387 6.4387 6.8961 6.8961 8.4601 8.4601 11.1721 11.1721 13.5554 13.5554 16.2195 16.2195 17.2511 17.2511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5676 0.2561 ( 440 PWs) bands (ev): -3.2342 -3.2342 -0.7315 -0.7315 4.1879 4.1879 5.7641 5.7641 7.2074 7.2074 8.5054 8.5054 11.6848 11.6848 13.1714 13.1714 15.9420 15.9420 18.1191 18.1191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5676-0.4605 ( 432 PWs) bands (ev): -2.3187 -2.3187 -1.9337 -1.9337 4.6363 4.6363 5.0789 5.0789 7.6687 7.6687 8.2562 8.2562 12.3569 12.3569 12.4831 12.4831 17.4011 17.4011 17.8274 17.8274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5676-0.3172 ( 439 PWs) bands (ev): -2.9880 -2.9880 -1.1322 -1.1322 3.8774 3.8774 6.2172 6.2172 7.5645 7.5645 8.1122 8.1122 11.9370 11.9370 13.4640 13.4640 16.2242 16.2242 17.7679 17.7679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5676-0.1739 ( 441 PWs) bands (ev): -3.6703 -3.6703 -0.0617 -0.0617 3.7831 3.7831 6.6799 6.6799 6.8958 6.8958 8.9488 8.9488 11.1725 11.1725 13.4845 13.4845 16.2663 16.2664 17.4624 17.4624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7094 0.0382 ( 444 PWs) bands (ev): -3.2199 -3.2199 0.2350 0.2350 3.7355 3.7355 5.9991 5.9991 6.8359 6.8359 9.3699 9.3699 11.0295 11.0295 11.9313 11.9313 16.9022 16.9022 17.7004 17.7005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7094 0.1815 ( 439 PWs) bands (ev): -3.0176 -3.0176 0.1096 0.1096 3.3243 3.3243 5.8673 5.8673 7.1842 7.1842 8.4436 8.4436 11.6502 11.6502 12.8876 12.8876 16.0799 16.0799 16.6185 16.6185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7094 0.3248 ( 438 PWs) bands (ev): -2.4315 -2.4315 -0.5022 -0.5022 3.1794 3.1794 5.0432 5.0432 7.5654 7.5654 8.0462 8.0462 12.2331 12.2331 12.8779 12.8779 16.2261 16.2261 17.3910 17.3910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7094-0.3919 ( 440 PWs) bands (ev): -1.6724 -1.6724 -1.3531 -1.3531 3.7864 3.7864 3.9998 3.9998 7.6249 7.6249 8.2643 8.2643 12.1662 12.1662 12.3815 12.3815 17.6315 17.6315 18.2436 18.2436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1007-0.0076 ( 432 PWs) bands (ev): -6.8327 -6.8327 -0.7642 -0.7642 3.6738 3.6738 7.1192 7.1192 12.0507 12.0507 12.7678 12.7678 13.9528 13.9528 14.4032 14.4032 14.9946 14.9946 20.5999 20.5999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1007 0.1357 ( 431 PWs) bands (ev): -6.6279 -6.6279 -1.6445 -1.6445 4.6624 4.6624 7.3925 7.3925 11.7183 11.7183 12.8658 12.8658 13.5374 13.5374 14.0750 14.0750 15.0436 15.0436 21.2932 21.2932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1007 0.2790 ( 429 PWs) bands (ev): -5.9734 -5.9734 -3.2772 -3.2772 6.5003 6.5003 8.2457 8.2457 10.3826 10.3826 12.3764 12.3764 13.2185 13.2185 13.5639 13.5639 16.1333 16.1333 21.5701 21.5701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1007-0.4377 ( 433 PWs) bands (ev): -4.8915 -4.8915 -4.7601 -4.7601 8.0719 8.0719 8.1914 8.1914 10.4629 10.4629 10.6327 10.6327 13.3016 13.3016 13.5149 13.5149 18.5442 18.5442 18.8488 18.8488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1007-0.2943 ( 431 PWs) bands (ev): -5.8833 -5.8833 -3.4404 -3.4404 6.6741 6.6741 8.3560 8.3560 10.2284 10.2284 12.1569 12.1569 13.0083 13.0083 13.7509 13.7509 16.3270 16.3270 21.5246 21.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1007-0.1510 ( 427 PWs) bands (ev): -6.5823 -6.5823 -1.8032 -1.8032 4.8480 4.8480 7.4500 7.4500 11.4878 11.4878 12.7688 12.7688 13.5079 13.5079 14.1298 14.1298 15.1202 15.1202 21.3141 21.3142 occupation numbers 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 0.0000 0.0000 k = 0.1000 0.2426-0.0153 ( 427 PWs) bands (ev): -6.3044 -6.3044 -0.2497 -0.2497 4.1656 4.1656 7.4392 7.4392 10.1873 10.1873 10.4062 10.4062 13.1040 13.1040 14.6716 14.6716 15.3933 15.3933 20.3094 20.3094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2426 0.1281 ( 432 PWs) bands (ev): -6.1222 -6.1222 -1.0469 -1.0469 5.0790 5.0790 7.6535 7.6535 10.3087 10.3087 10.5877 10.5877 12.5348 12.5348 13.9279 13.9279 15.3308 15.3308 20.4238 20.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2426 0.2714 ( 437 PWs) bands (ev): -5.4905 -5.4905 -2.6751 -2.6751 7.0664 7.0664 8.2539 8.2539 10.4369 10.4369 10.7272 10.7272 11.3208 11.3208 12.3234 12.3234 16.4388 16.4388 19.2748 19.2748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9713 0.9713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2426-0.4453 ( 427 PWs) bands (ev): -4.4308 -4.4308 -4.1712 -4.1712 8.6903 8.6903 8.7476 8.7476 10.0197 10.0197 10.4913 10.4913 10.9577 10.9577 11.1900 11.1900 18.5911 18.5911 18.8964 18.8964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2426-0.3019 ( 433 PWs) bands (ev): -5.3127 -5.3127 -2.9986 -2.9986 7.4390 7.4390 8.2991 8.2991 10.3321 10.3321 10.6132 10.6132 11.3991 11.3991 12.0055 12.0055 16.8263 16.8263 19.8706 19.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0968 0.0968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2426-0.1586 ( 434 PWs) bands (ev): -6.0322 -6.0322 -1.3630 -1.3630 5.4678 5.4678 7.6645 7.6645 10.2129 10.2129 10.4387 10.4387 12.6878 12.6878 13.7170 13.7170 15.4859 15.4859 21.5274 21.5275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3844-0.0229 ( 433 PWs) bands (ev): -5.3862 -5.3862 0.4255 0.4255 5.0023 5.0023 6.3826 6.3826 7.9098 7.9098 9.1265 9.1265 12.8831 12.8831 14.2939 14.2939 16.3971 16.3971 19.0750 19.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3844 0.1204 ( 437 PWs) bands (ev): -5.2258 -5.2258 -0.2137 -0.2137 5.5431 5.5431 6.8021 6.8021 8.0899 8.0899 8.9733 8.9733 12.1249 12.1249 13.9313 13.9313 16.3200 16.3200 18.3847 18.3847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3844 0.2638 ( 439 PWs) bands (ev): -4.6214 -4.6214 -1.7538 -1.7538 6.7421 6.7421 7.6976 7.6976 8.2834 8.2834 8.7690 8.7690 11.4002 11.4002 12.8931 12.8931 17.1257 17.1257 17.2765 17.2766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0902 0.0902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3844-0.4529 ( 433 PWs) bands (ev): -3.5969 -3.5969 -3.2253 -3.2253 7.3879 7.3879 7.7758 7.7758 8.5252 8.5252 8.9693 8.9693 11.5977 11.5977 11.8845 11.8845 17.1127 17.1127 17.1983 17.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3844-0.3096 ( 433 PWs) bands (ev): -4.3668 -4.3668 -2.2132 -2.2132 6.5947 6.5947 7.5947 7.5947 8.6923 8.6923 9.2882 9.2882 11.3488 11.3488 12.6712 12.6712 17.4186 17.4187 17.7234 17.7234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8120 0.8120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3844-0.1662 ( 434 PWs) bands (ev): -5.0969 -5.0969 -0.6503 -0.6503 5.8449 5.8449 6.7337 6.7337 8.0657 8.0657 9.3486 9.3486 12.2128 12.2128 13.8810 13.8810 16.5931 16.5931 18.9078 18.9079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5263-0.0305 ( 436 PWs) bands (ev): -4.2042 -4.2042 0.8466 0.8466 4.3926 4.3926 5.9312 5.9312 6.4564 6.4564 9.3281 9.3281 12.0145 12.0145 13.2378 13.2378 17.2382 17.2382 17.7617 17.7617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5263 0.1128 ( 434 PWs) bands (ev): -4.0597 -4.0597 0.4950 0.4950 4.3681 4.3681 6.0416 6.0416 6.9163 6.9163 8.7989 8.7989 11.5051 11.5051 13.4121 13.4121 16.9529 16.9529 17.5290 17.5290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5263 0.2561 ( 440 PWs) bands (ev): -3.4869 -3.4869 -0.7428 -0.7428 4.7335 4.7335 5.8586 5.8586 7.7465 7.7465 8.2884 8.2884 11.7631 11.7631 12.9607 12.9607 16.3153 16.3153 17.8139 17.8139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5263-0.4605 ( 438 PWs) bands (ev): -2.5230 -2.5230 -2.0942 -2.0942 5.1202 5.1202 5.4912 5.4912 7.9554 7.9554 8.4753 8.4753 12.3073 12.3073 12.5290 12.5290 16.7821 16.7821 17.0481 17.0481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5263-0.3172 ( 436 PWs) bands (ev): -3.1959 -3.1959 -1.2503 -1.2503 4.4172 4.4172 5.9419 5.9419 8.2458 8.2458 8.6717 8.6717 12.0545 12.0545 12.8965 12.8965 16.3454 16.3454 17.5885 17.5885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5263-0.1739 ( 436 PWs) bands (ev): -3.9122 -3.9122 0.0659 0.0659 4.1591 4.1591 5.9144 5.9144 7.5081 7.5081 9.3934 9.3934 11.6508 11.6508 13.4209 13.4209 16.8585 16.8585 17.3855 17.3855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.6682-0.0382 ( 439 PWs) bands (ev): -3.2362 -3.2362 0.3419 0.3419 3.5328 3.5328 5.9897 5.9897 6.8741 6.8741 9.4723 9.4723 11.0609 11.0609 12.0666 12.0666 16.7114 16.7114 17.1047 17.1047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.6682 0.1052 ( 439 PWs) bands (ev): -3.0718 -3.0718 0.2637 0.2637 3.3631 3.3631 5.7344 5.7344 7.0655 7.0655 8.4331 8.4331 11.3741 11.3741 12.9457 12.9457 16.1940 16.1940 17.5932 17.5932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4022 0.4022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.6682 0.2485 ( 439 PWs) bands (ev): -2.5180 -2.5180 -0.3662 -0.3662 3.3710 3.3710 4.9987 4.9987 7.2360 7.2360 7.7951 7.7951 11.9915 11.9915 13.4811 13.4811 16.6023 16.6023 17.7749 17.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.6682-0.4682 ( 440 PWs) bands (ev): -1.6881 -1.6881 -1.3510 -1.3510 3.8984 3.8984 4.1265 4.1265 7.2979 7.2979 7.8291 7.8291 12.6724 12.6724 12.9508 12.9508 17.5192 17.5192 18.0480 18.0480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.6682-0.3248 ( 438 PWs) bands (ev): -2.3640 -2.3640 -0.6166 -0.6166 3.2768 3.2768 4.8855 4.8855 7.2612 7.2612 8.4670 8.4670 12.1625 12.1625 13.3195 13.3195 16.5327 16.5327 17.2999 17.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.6682-0.1815 ( 438 PWs) bands (ev): -2.9932 -2.9932 0.0975 0.0975 3.2824 3.2824 5.3330 5.3330 7.7466 7.7466 8.7874 8.7874 11.5309 11.5309 12.7940 12.7940 16.0032 16.0032 17.1597 17.1597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6088 0.0305 ( 443 PWs) bands (ev): -3.5647 -3.5647 -0.0212 -0.0212 3.8494 3.8494 6.5124 6.5124 7.1638 7.1638 8.8790 8.8790 10.9392 10.9392 11.7454 11.7454 17.0996 17.0996 17.2436 17.2436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.6088 0.1739 ( 440 PWs) bands (ev): -3.3219 -3.3219 -0.2741 -0.2741 3.6281 3.6281 6.0286 6.0286 7.3985 7.3985 8.4908 8.4908 10.8091 10.8091 13.2758 13.2758 16.1203 16.1203 18.3412 18.3412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.6088 0.3172 ( 439 PWs) bands (ev): -2.7016 -2.7016 -0.9942 -0.9942 3.6358 3.6358 5.9165 5.9165 6.5485 6.5485 7.7251 7.7251 12.0755 12.0755 14.2530 14.2530 16.8206 16.8206 18.0852 18.0852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6088-0.3995 ( 436 PWs) bands (ev): -2.0358 -2.0358 -1.7282 -1.7282 4.3256 4.3256 4.7047 4.7047 6.8999 6.8999 7.3130 7.3130 13.1690 13.1690 13.3393 13.3393 18.0965 18.0965 18.4356 18.4356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6088-0.2561 ( 436 PWs) bands (ev): -2.8585 -2.8585 -0.7866 -0.7866 3.9029 3.9029 5.4427 5.4427 6.4319 6.4319 8.3219 8.3219 11.7746 11.7746 13.9814 13.9814 16.4697 16.4697 18.1349 18.1349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6088-0.1128 ( 435 PWs) bands (ev): -3.4047 -3.4047 -0.1519 -0.1519 3.7996 3.7996 5.9067 5.9067 7.3684 7.3684 8.5743 8.5743 10.6804 10.6804 13.2108 13.2108 15.9818 15.9818 18.0386 18.0386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.4669 0.0229 ( 438 PWs) bands (ev): -4.7511 -4.7511 -0.3389 -0.3389 5.5679 5.5679 5.7128 5.7128 7.3428 7.3428 9.6311 9.6311 11.2033 11.2033 12.0645 12.0645 17.9277 17.9277 18.9004 18.9004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.4669 0.1662 ( 437 PWs) bands (ev): -4.4838 -4.4838 -0.8528 -0.8528 4.7101 4.7101 6.1837 6.1837 8.4444 8.4444 9.3397 9.3397 9.9617 9.9617 13.8613 13.8613 17.3573 17.3573 19.4709 19.4709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.4669 0.3096 ( 438 PWs) bands (ev): -3.8111 -3.8111 -1.9281 -1.9281 4.7531 4.7531 6.7149 6.7149 7.1449 7.1449 8.8119 8.8119 11.6315 11.6315 14.6405 14.6405 17.2790 17.2790 19.4593 19.4593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4669-0.4071 ( 435 PWs) bands (ev): -3.0990 -3.0990 -2.7875 -2.7875 5.5409 5.5409 5.6931 5.6931 7.6614 7.6614 7.9464 7.9464 13.2702 13.2702 13.4765 13.4765 18.4798 18.4798 18.7350 18.7350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4669-0.2638 ( 433 PWs) bands (ev): -4.0259 -4.0259 -1.6024 -1.6024 4.8031 4.8031 6.9549 6.9549 7.1105 7.1105 8.6822 8.6822 11.0528 11.0528 14.4774 14.4774 17.2279 17.2279 19.1211 19.1211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.4669-0.1204 ( 434 PWs) bands (ev): -4.5948 -4.5948 -0.6267 -0.6267 4.8620 4.8620 6.3960 6.3960 8.1445 8.1445 8.8696 8.8696 10.1158 10.1158 13.6873 13.6873 17.0045 17.0045 19.2029 19.2029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.3250 0.0153 ( 435 PWs) bands (ev): -5.8492 -5.8492 -0.7454 -0.7454 4.6469 4.6469 6.5768 6.5768 8.7134 8.7134 11.2278 11.2278 12.1536 12.1536 12.5129 12.5129 17.6775 17.6775 21.0709 21.0709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3250 0.1586 ( 429 PWs) bands (ev): -5.5878 -5.5878 -1.4537 -1.4537 4.5405 4.5405 7.9346 7.9346 8.6208 8.6208 9.8200 9.8200 11.8077 11.8077 14.1754 14.1754 17.9644 17.9644 20.5993 20.5993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3250 0.3019 ( 434 PWs) bands (ev): -4.9006 -4.9006 -2.7718 -2.7718 5.0136 5.0136 7.3553 7.3553 9.2649 9.2649 10.6870 10.6870 11.3223 11.3223 14.4571 14.4571 18.4727 18.4727 20.1131 20.1131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9680 0.9680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3250-0.4148 ( 433 PWs) bands (ev): -4.0670 -4.0670 -3.8301 -3.8301 5.8831 5.8831 6.1096 6.1096 9.9581 9.9581 10.5328 10.5328 12.6940 12.6940 13.0078 13.0078 19.4118 19.4118 19.9382 19.9382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3250-0.2714 ( 437 PWs) bands (ev): -5.0656 -5.0656 -2.4996 -2.4996 4.8853 4.8853 7.6149 7.6149 9.7039 9.7039 10.2424 10.2424 10.8156 10.8156 14.4750 14.4750 18.2064 18.2064 20.0313 20.0314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.3250-0.1281 ( 434 PWs) bands (ev): -5.6722 -5.6722 -1.2353 -1.2353 4.5185 4.5185 7.5836 7.5836 9.0071 9.0071 9.9611 9.9611 11.4426 11.4426 14.0421 14.0421 17.6714 17.6714 20.0215 20.0215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1831 0.0076 ( 436 PWs) bands (ev): -6.5992 -6.5992 -1.0031 -1.0031 3.9310 3.9310 6.4516 6.4516 11.3774 11.3774 12.2252 12.2252 13.0256 13.0256 14.4331 14.4331 16.2263 16.2263 21.6997 21.7000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3461 0.3461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1831 0.1510 ( 432 PWs) bands (ev): -6.3531 -6.3531 -1.8398 -1.8398 4.3832 4.3832 7.3865 7.3865 10.0077 10.0077 12.0821 12.0821 13.8007 13.8007 14.6211 14.6211 16.6018 16.6018 21.2577 21.2577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.1831 0.2943 ( 436 PWs) bands (ev): -5.6685 -5.6685 -3.3199 -3.3199 5.2685 5.2685 7.8910 7.8910 9.7802 9.7802 12.3453 12.3453 13.5319 13.5319 14.2764 14.2764 17.6018 17.6018 21.9004 21.9004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.1831-0.4224 ( 435 PWs) bands (ev): -4.7037 -4.7037 -4.5775 -4.5775 6.3766 6.3766 6.5128 6.5128 11.7638 11.7638 12.0241 12.0241 13.0205 13.0205 13.4999 13.4999 19.4768 19.4768 19.7690 19.7690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1831-0.2790 ( 434 PWs) bands (ev): -5.7558 -5.7558 -3.1684 -3.1684 5.1669 5.1669 8.0095 8.0095 9.6063 9.6063 12.7341 12.7341 13.5076 13.5076 14.0090 14.0090 17.4137 17.4137 21.9295 21.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.1831-0.1357 ( 434 PWs) bands (ev): -6.3976 -6.3976 -1.7054 -1.7054 4.3075 4.3075 7.2264 7.2264 10.2424 10.2424 12.2201 12.2201 13.7085 13.7085 14.4962 14.4962 16.4846 16.4846 21.1754 21.1755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.0412-0.0000 ( 433 PWs) bands (ev): -6.9331 -6.9331 -1.0193 -1.0193 3.5932 3.5932 6.6733 6.6733 12.0386 12.0386 13.6113 13.6113 14.1353 14.1353 15.1821 15.1821 15.5956 15.5956 20.4605 20.4605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0412 0.1433 ( 435 PWs) bands (ev): -6.7066 -6.7066 -1.9136 -1.9136 4.4313 4.4313 7.2036 7.2036 10.8844 10.8844 13.8276 13.8276 14.2409 14.2409 15.4746 15.4746 15.5460 15.5460 20.8041 20.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.0412 0.2867 ( 437 PWs) bands (ev): -6.0339 -6.0339 -3.4959 -3.4959 5.7921 5.7921 8.3578 8.3578 9.5211 9.5211 12.9857 12.9857 14.5053 14.5053 15.2994 15.2994 16.5469 16.5469 21.4487 21.4487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.0412-0.4300 ( 436 PWs) bands (ev): -4.9409 -4.9409 -4.9408 -4.9408 7.1877 7.1877 7.1932 7.1932 11.1124 11.1124 11.1280 11.1280 14.9127 14.9127 14.9278 14.9278 18.8890 18.8890 18.8914 18.8914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0412-0.2867 ( 437 PWs) bands (ev): -6.0339 -6.0339 -3.4959 -3.4959 5.7921 5.7921 8.3578 8.3578 9.5211 9.5211 12.9857 12.9857 14.5053 14.5053 15.2994 15.2994 16.5469 16.5469 21.4487 21.4487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.0412-0.1433 ( 435 PWs) bands (ev): -6.7066 -6.7066 -1.9136 -1.9136 4.4313 4.4313 7.2036 7.2036 10.8844 10.8844 13.8276 13.8276 14.2409 14.2409 15.4746 15.4746 15.5460 15.5460 20.8041 20.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2013-0.0153 ( 428 PWs) bands (ev): -6.1892 -6.1892 -0.3645 -0.3645 4.2877 4.2877 7.1034 7.1034 9.5135 9.5135 10.9790 10.9790 12.8399 12.8399 13.9564 13.9564 15.9784 15.9784 21.0474 21.0474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2013 0.1281 ( 434 PWs) bands (ev): -6.0081 -6.0081 -1.0787 -1.0787 4.9155 4.9155 7.5587 7.5587 9.7379 9.7379 11.0124 11.0124 11.5612 11.5612 14.3136 14.3136 16.0611 16.0611 19.7931 19.7931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2013 0.2714 ( 435 PWs) bands (ev): -5.3822 -5.3822 -2.6223 -2.6223 6.1860 6.1860 8.6165 8.6165 9.9714 9.9714 10.3529 10.3529 10.9207 10.9207 13.4070 13.4070 16.9810 16.9810 19.1546 19.1546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2013-0.4453 ( 430 PWs) bands (ev): -4.3363 -4.3363 -4.0817 -4.0817 7.5043 7.5043 7.7158 7.7158 10.4112 10.4112 10.6373 10.6373 11.4802 11.4802 11.7943 11.7943 18.7066 18.7066 19.1925 19.1925 occupation numbers 1.0000 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 k = 0.2000 0.2013-0.3019 ( 431 PWs) bands (ev): -5.2073 -5.2073 -2.9344 -2.9344 6.3998 6.3998 8.6896 8.6896 9.6141 9.6141 10.4975 10.4975 11.0584 11.0584 13.2843 13.2843 17.3727 17.3727 19.4451 19.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2013-0.1586 ( 428 PWs) bands (ev): -5.9194 -5.9194 -1.3711 -1.3711 5.1734 5.1734 7.7075 7.7075 9.5069 9.5069 10.9086 10.9086 11.6681 11.6681 14.2689 14.2689 16.2814 16.2814 20.6871 20.6871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3432-0.0229 ( 433 PWs) bands (ev): -5.3862 -5.3862 0.4255 0.4255 5.0023 5.0023 6.3826 6.3826 7.9098 7.9098 9.1265 9.1265 12.8831 12.8831 14.2939 14.2939 16.3971 16.3971 19.0750 19.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3432 0.1204 ( 437 PWs) bands (ev): -5.2258 -5.2258 -0.2137 -0.2137 5.5431 5.5431 6.8021 6.8021 8.0899 8.0899 8.9733 8.9733 12.1249 12.1249 13.9313 13.9313 16.3200 16.3200 18.3847 18.3847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3432 0.2638 ( 439 PWs) bands (ev): -4.6214 -4.6214 -1.7538 -1.7538 6.7421 6.7421 7.6976 7.6976 8.2834 8.2834 8.7690 8.7690 11.4002 11.4002 12.8931 12.8931 17.1257 17.1257 17.2765 17.2765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0902 0.0902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3432-0.4529 ( 433 PWs) bands (ev): -3.5969 -3.5969 -3.2253 -3.2253 7.3879 7.3879 7.7758 7.7758 8.5252 8.5252 8.9693 8.9693 11.5977 11.5977 11.8845 11.8845 17.1127 17.1127 17.1983 17.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3432-0.3096 ( 433 PWs) bands (ev): -4.3668 -4.3668 -2.2132 -2.2132 6.5947 6.5947 7.5947 7.5947 8.6923 8.6923 9.2882 9.2882 11.3488 11.3488 12.6712 12.6712 17.4186 17.4186 17.7233 17.7234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8120 0.8120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3432-0.1662 ( 434 PWs) bands (ev): -5.0969 -5.0969 -0.6503 -0.6503 5.8449 5.8449 6.7337 6.7337 8.0657 8.0657 9.3486 9.3486 12.2128 12.2128 13.8810 13.8810 16.5931 16.5931 18.9078 18.9079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4851-0.0305 ( 437 PWs) bands (ev): -4.2948 -4.2948 1.0040 1.0040 4.4746 4.4746 5.7889 5.7889 6.2898 6.2898 9.5820 9.5820 12.2212 12.2212 13.6255 13.6255 17.1757 17.1757 17.5377 17.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4851 0.1128 ( 441 PWs) bands (ev): -4.1515 -4.1515 0.5832 0.5832 4.7387 4.7387 5.4975 5.4975 7.0341 7.0341 9.0467 9.0467 11.5843 11.5843 13.3564 13.3564 17.0759 17.0759 18.4905 18.4907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4851 0.2561 ( 437 PWs) bands (ev): -3.5751 -3.5751 -0.7557 -0.7557 5.2514 5.2514 5.5940 5.5940 7.7799 7.7799 8.3247 8.3247 11.6392 11.6392 13.1873 13.1873 17.1210 17.1210 17.4622 17.4622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4851-0.4605 ( 441 PWs) bands (ev): -2.5964 -2.5964 -2.1537 -2.1537 5.4964 5.4964 5.5794 5.5794 8.0603 8.0603 8.1761 8.1761 12.5719 12.5719 12.8858 12.8858 16.4556 16.4556 16.5647 16.5647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4851-0.3172 ( 435 PWs) bands (ev): -3.2708 -3.2708 -1.2962 -1.2962 4.9829 4.9829 5.4054 5.4054 8.4790 8.4790 9.0113 9.0113 11.8942 11.8942 12.9359 12.9359 17.0647 17.0647 17.1496 17.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4851-0.1739 ( 436 PWs) bands (ev): -3.9975 -3.9975 0.1047 0.1047 4.5674 4.5674 5.3203 5.3203 7.7612 7.7612 9.6410 9.6410 11.8990 11.8990 13.2525 13.2525 17.1252 17.1252 18.1684 18.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6270-0.0382 ( 437 PWs) bands (ev): -3.2619 -3.2619 0.5366 0.5366 3.1995 3.1995 5.9664 5.9664 6.9296 6.9296 9.6824 9.6824 11.0147 11.0147 12.3283 12.3283 16.1516 16.1516 17.2845 17.2845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.6270 0.1052 ( 443 PWs) bands (ev): -3.1178 -3.1178 0.4407 0.4407 3.3623 3.3623 5.3254 5.3254 7.2750 7.2750 8.4888 8.4888 11.0061 11.0061 13.1427 13.1427 16.9108 16.9108 18.2337 18.2337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.6270 0.2485 ( 443 PWs) bands (ev): -2.5782 -2.5782 -0.2746 -0.2746 3.7459 3.7459 4.7380 4.7380 7.0078 7.0078 7.4189 7.4189 12.1637 12.1637 13.8642 13.8642 17.6989 17.6989 18.1115 18.1115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6270-0.4682 ( 440 PWs) bands (ev): -1.7120 -1.7120 -1.3487 -1.3487 4.1459 4.1459 4.3312 4.3312 6.8723 6.8723 7.1295 7.1295 13.5246 13.5246 13.8830 13.8830 17.2955 17.2955 17.5471 17.5471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6270-0.3248 ( 437 PWs) bands (ev): -2.3344 -2.3344 -0.6742 -0.6742 3.6372 3.6372 4.4120 4.4120 7.4467 7.4467 8.1193 8.1193 12.5059 12.5059 13.6248 13.6248 17.3585 17.3585 17.6448 17.6448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6270-0.1815 ( 436 PWs) bands (ev): -2.9943 -2.9943 0.1618 0.1618 3.2855 3.2855 4.8344 4.8344 8.1493 8.1493 9.2415 9.2415 11.1457 11.1457 12.6721 12.6721 16.4839 16.4839 17.8111 17.8111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.7689-0.0458 ( 440 PWs) bands (ev): -3.1715 -3.1715 -0.4459 -0.4459 3.4699 3.4699 6.8276 6.8276 7.4594 7.4594 9.0749 9.0749 10.2018 10.2018 11.2540 11.2540 16.4077 16.4077 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7689 0.0975 ( 443 PWs) bands (ev): -2.9761 -2.9761 -0.5019 -0.5019 3.5285 3.5285 5.6427 5.6427 7.5429 7.5429 8.0893 8.0893 10.7562 10.7562 13.0286 13.0286 16.6429 16.6429 18.6081 18.6081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.7689 0.2409 ( 437 PWs) bands (ev): -2.4388 -2.4388 -0.8942 -0.8942 3.7290 3.7290 5.1551 5.1551 6.0649 6.0649 7.1938 7.1938 12.6663 12.6663 14.5521 14.5521 17.9194 17.9194 18.8887 18.8887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7689-0.4758 ( 445 PWs) bands (ev): -1.7685 -1.7685 -1.5636 -1.5636 4.2241 4.2241 4.5835 4.5835 6.0991 6.0991 6.3423 6.3423 14.1613 14.1613 14.3995 14.3995 18.7301 18.7301 18.8833 18.8833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7689-0.3325 ( 441 PWs) bands (ev): -2.4565 -2.4565 -0.9385 -0.9385 3.9295 3.9295 4.8670 4.8670 6.2359 6.2359 7.5222 7.5222 12.5188 12.5188 14.2565 14.2565 17.6622 17.6622 18.6309 18.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7689-0.1891 ( 436 PWs) bands (ev): -2.9900 -2.9900 -0.5546 -0.5546 3.6408 3.6408 5.5143 5.5143 7.7136 7.7136 8.7122 8.7122 10.3867 10.3867 12.5082 12.5082 16.5611 16.5611 18.7130 18.7130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5081 0.0229 ( 440 PWs) bands (ev): -4.1788 -4.1788 -1.0521 -1.0521 5.3064 5.3064 6.1818 6.1818 7.3524 7.3524 9.8627 9.8627 10.0674 10.0674 10.9044 10.9044 17.9522 17.9522 18.9372 18.9372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5081 0.1662 ( 444 PWs) bands (ev): -3.9407 -3.9407 -1.2327 -1.2327 4.6616 4.6616 5.5478 5.5478 7.6019 7.6019 9.6495 9.6495 10.0067 10.0067 13.0837 13.0837 17.7772 17.7772 19.7909 19.7909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5081 0.3096 ( 443 PWs) bands (ev): -3.3441 -3.3441 -1.8157 -1.8157 4.1480 4.1480 5.7484 5.7484 6.1392 6.1392 8.7870 8.7870 12.4136 12.4136 14.8759 14.8759 18.2824 18.2824 20.4825 20.4825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5081-0.4071 ( 439 PWs) bands (ev): -2.7069 -2.7069 -2.4784 -2.4784 4.5707 4.5707 4.7258 4.7258 6.9883 6.9883 7.5569 7.5569 14.2606 14.2606 14.4524 14.4524 19.5817 19.5817 20.0133 20.0133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5081-0.2638 ( 439 PWs) bands (ev): -3.5017 -3.5017 -1.6566 -1.6566 4.2181 4.2181 6.0641 6.0641 6.5023 6.5023 8.1943 8.1943 11.8733 11.8733 14.6056 14.6056 18.4615 18.4615 20.0073 20.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5081-0.1204 ( 432 PWs) bands (ev): -4.0260 -4.0260 -1.1659 -1.1659 4.9266 4.9266 5.8419 5.8419 7.8402 7.8402 9.2394 9.2394 9.4775 9.4775 12.6527 12.6527 17.7456 17.7456 20.4402 20.4402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3662 0.0153 ( 437 PWs) bands (ev): -5.3067 -5.3067 -1.4179 -1.4179 5.2169 5.2169 6.4209 6.4209 8.0777 8.0777 10.0745 10.0745 10.8791 10.8791 12.4715 12.4715 19.6122 19.6122 20.7942 20.7942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3662 0.1586 ( 437 PWs) bands (ev): -5.0626 -5.0626 -1.7515 -1.7515 4.1008 4.1008 7.4841 7.4841 8.2817 8.2817 8.8938 8.8938 12.2109 12.2109 13.2872 13.2872 19.5735 19.5735 21.1832 21.1832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3662 0.3019 ( 431 PWs) bands (ev): -4.4275 -4.4275 -2.6118 -2.6118 3.8745 3.8745 5.8009 5.8009 8.7200 8.7200 11.2158 11.2158 11.6881 11.6881 14.8562 14.8562 19.6242 19.6242 21.4955 21.4956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3662-0.4148 ( 438 PWs) bands (ev): -3.6743 -3.6743 -3.4766 -3.4766 4.4492 4.4492 4.6508 4.6508 9.5010 9.5010 10.2544 10.2544 13.7466 13.7466 14.0513 14.0513 20.5890 20.5890 21.1347 21.1347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3662-0.2714 ( 438 PWs) bands (ev): -4.5710 -4.5710 -2.4238 -2.4238 3.8374 3.8374 6.1107 6.1107 9.2307 9.2307 10.4254 10.4254 11.1896 11.1896 14.7228 14.7228 19.6955 19.6955 21.3203 21.3203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3662-0.1281 ( 433 PWs) bands (ev): -5.1378 -5.1378 -1.6447 -1.6447 4.2710 4.2710 7.6759 7.6759 8.4306 8.4306 8.6961 8.6961 11.5871 11.5871 13.0121 13.0121 19.3066 19.3067 21.3649 21.3649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2243 0.0076 ( 434 PWs) bands (ev): -6.1437 -6.1437 -1.5411 -1.5411 4.4343 4.4343 5.9394 5.9394 10.1533 10.1533 11.2050 11.2050 11.6065 11.6065 14.8997 14.8997 18.5909 18.5909 21.4069 21.4069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2243 0.1510 ( 435 PWs) bands (ev): -5.9081 -5.9081 -2.0308 -2.0308 3.8011 3.8011 7.5515 7.5515 8.4017 8.4017 11.4469 11.4469 13.3009 13.3009 14.8609 14.8609 18.9087 18.9087 21.6449 21.6449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2243 0.2943 ( 434 PWs) bands (ev): -5.2579 -5.2579 -3.1461 -3.1461 3.9058 3.9058 6.2074 6.2074 10.5327 10.5327 11.8177 11.8177 13.9537 13.9537 14.7728 14.7728 19.6371 19.6371 21.8911 21.8912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2243-0.4224 ( 436 PWs) bands (ev): -4.3599 -4.3599 -4.2468 -4.2468 4.7246 4.7246 4.8468 4.8468 12.3209 12.3209 12.8476 12.8476 13.2398 13.2398 13.6544 13.6544 21.0244 21.0245 21.2669 21.2669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2243-0.2790 ( 441 PWs) bands (ev): -5.3384 -5.3384 -3.0241 -3.0241 3.8543 3.8543 6.3762 6.3762 10.2427 10.2427 12.3182 12.3182 13.4461 13.4461 14.6439 14.6439 19.4794 19.4794 21.7905 21.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2243-0.1357 ( 433 PWs) bands (ev): -5.9497 -5.9497 -1.9459 -1.9459 3.8440 3.8440 7.3648 7.3648 8.5753 8.5753 11.6140 11.6140 13.1657 13.1657 14.4977 14.4977 18.7956 18.7956 21.3077 21.3078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0825-0.0000 ( 433 PWs) bands (ev): -6.5843 -6.5843 -1.4024 -1.4024 3.9831 3.9831 5.9692 5.9692 10.8796 10.8796 11.9897 11.9897 13.5057 13.5057 16.0994 16.0994 17.1385 17.1385 19.7467 19.7467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0825 0.1433 ( 434 PWs) bands (ev): -6.3640 -6.3640 -2.0238 -2.0238 3.8956 3.8956 7.2056 7.2056 9.1405 9.1405 13.4564 13.4564 13.7806 13.7806 15.9092 15.9092 17.4541 17.4541 20.0366 20.0366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0825 0.2867 ( 437 PWs) bands (ev): -5.7131 -5.7131 -3.3428 -3.3428 4.3530 4.3530 6.9919 6.9919 9.8647 9.8647 13.9330 13.9330 14.2516 14.2516 15.3968 15.3968 18.3724 18.3724 20.8851 20.8851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0825-0.4300 ( 440 PWs) bands (ev): -4.6710 -4.6710 -4.6708 -4.6708 5.4312 5.4312 5.4350 5.4350 12.4099 12.4099 12.4361 12.4361 14.7010 14.7010 14.7299 14.7299 20.3069 20.3070 20.3095 20.3095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0825-0.2867 ( 437 PWs) bands (ev): -5.7131 -5.7131 -3.3428 -3.3428 4.3530 4.3530 6.9919 6.9919 9.8647 9.8647 13.9330 13.9330 14.2516 14.2516 15.3968 15.3968 18.3724 18.3724 20.8851 20.8851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0825-0.1433 ( 434 PWs) bands (ev): -6.3640 -6.3640 -2.0238 -2.0238 3.8956 3.8956 7.2056 7.2056 9.1405 9.1405 13.4564 13.4564 13.7806 13.7806 15.9092 15.9092 17.4541 17.4541 20.0366 20.0366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0594-0.0076 ( 436 PWs) bands (ev): -6.5992 -6.5992 -1.0031 -1.0031 3.9310 3.9310 6.4516 6.4516 11.3774 11.3774 12.2252 12.2252 13.0256 13.0256 14.4331 14.4331 16.2263 16.2263 21.6997 21.6999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3461 0.3461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0594 0.1357 ( 434 PWs) bands (ev): -6.3976 -6.3976 -1.7054 -1.7054 4.3075 4.3075 7.2264 7.2264 10.2424 10.2424 12.2201 12.2201 13.7085 13.7085 14.4962 14.4962 16.4846 16.4846 21.1754 21.1755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0594 0.2790 ( 434 PWs) bands (ev): -5.7558 -5.7558 -3.1684 -3.1684 5.1669 5.1669 8.0095 8.0095 9.6063 9.6063 12.7341 12.7341 13.5076 13.5076 14.0090 14.0090 17.4137 17.4137 21.9295 21.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0594-0.4377 ( 435 PWs) bands (ev): -4.7037 -4.7037 -4.5775 -4.5775 6.3766 6.3766 6.5128 6.5128 11.7638 11.7638 12.0241 12.0241 13.0205 13.0205 13.4999 13.4999 19.4768 19.4768 19.7690 19.7690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0594-0.2943 ( 436 PWs) bands (ev): -5.6685 -5.6685 -3.3199 -3.3199 5.2685 5.2685 7.8910 7.8910 9.7802 9.7802 12.3453 12.3453 13.5319 13.5319 14.2764 14.2764 17.6018 17.6018 21.9004 21.9004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0594-0.1510 ( 432 PWs) bands (ev): -6.3531 -6.3531 -1.8398 -1.8398 4.3832 4.3832 7.3865 7.3865 10.0077 10.0077 12.0821 12.0821 13.8007 13.8007 14.6211 14.6211 16.6018 16.6018 21.2577 21.2577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.3020-0.0229 ( 431 PWs) bands (ev): -5.1692 -5.1692 0.1756 0.1756 5.2098 5.2098 6.0143 6.0143 7.8331 7.8331 9.1231 9.1231 12.2789 12.2789 13.3175 13.3175 17.3428 17.3428 19.3632 19.3632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3020 0.1204 ( 437 PWs) bands (ev): -5.0102 -5.0102 -0.3234 -0.3234 5.1449 5.1449 6.8356 6.8356 8.0904 8.0904 8.7947 8.7947 11.1608 11.1608 14.1782 14.1782 16.8321 16.8321 18.0766 18.0766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.3020 0.2638 ( 433 PWs) bands (ev): -4.4165 -4.4165 -1.6793 -1.6793 5.7210 5.7210 7.6671 7.6671 7.8490 7.8490 8.8766 8.8766 10.8605 10.8605 13.6752 13.6752 16.7144 16.7144 18.2529 18.2529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.3020-0.4529 ( 437 PWs) bands (ev): -3.4208 -3.4208 -3.0668 -3.0668 6.5300 6.5300 6.8744 6.8744 8.2948 8.2948 8.5552 8.5552 12.2115 12.2115 12.5146 12.5146 17.6213 17.6213 17.7921 17.7921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3020-0.3096 ( 435 PWs) bands (ev): -4.1735 -4.1735 -2.0993 -2.0993 5.6183 5.6183 7.7290 7.7290 8.3060 8.3060 8.5827 8.5827 11.2061 11.2061 13.7563 13.7563 16.9349 16.9349 18.5309 18.5309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.3020-0.1662 ( 432 PWs) bands (ev): -4.8865 -4.8865 -0.6878 -0.6878 5.1680 5.1680 6.8293 6.8293 8.1661 8.1661 9.3330 9.3330 10.9450 10.9450 14.2059 14.2059 17.2257 17.2257 18.5302 18.5302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.4439-0.0305 ( 436 PWs) bands (ev): -4.2042 -4.2042 0.8466 0.8466 4.3926 4.3926 5.9312 5.9312 6.4564 6.4564 9.3281 9.3281 12.0145 12.0145 13.2378 13.2378 17.2382 17.2382 17.7617 17.7617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4439 0.1128 ( 434 PWs) bands (ev): -4.0597 -4.0597 0.4950 0.4950 4.3681 4.3681 6.0416 6.0416 6.9163 6.9163 8.7989 8.7989 11.5051 11.5051 13.4121 13.4121 16.9529 16.9529 17.5290 17.5290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4439 0.2561 ( 440 PWs) bands (ev): -3.4869 -3.4869 -0.7428 -0.7428 4.7335 4.7335 5.8586 5.8586 7.7465 7.7465 8.2884 8.2884 11.7631 11.7631 12.9607 12.9607 16.3153 16.3153 17.8139 17.8139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4439-0.4605 ( 438 PWs) bands (ev): -2.5230 -2.5230 -2.0942 -2.0942 5.1202 5.1202 5.4912 5.4912 7.9554 7.9554 8.4753 8.4753 12.3073 12.3073 12.5290 12.5290 16.7821 16.7821 17.0481 17.0481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4439-0.3172 ( 436 PWs) bands (ev): -3.1959 -3.1959 -1.2503 -1.2503 4.4172 4.4172 5.9419 5.9419 8.2458 8.2458 8.6717 8.6717 12.0545 12.0545 12.8965 12.8965 16.3454 16.3454 17.5885 17.5885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4439-0.1739 ( 436 PWs) bands (ev): -3.9122 -3.9122 0.0659 0.0659 4.1591 4.1591 5.9144 5.9144 7.5081 7.5081 9.3934 9.3934 11.6508 11.6508 13.4209 13.4209 16.8585 16.8585 17.3855 17.3855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5858-0.0382 ( 437 PWs) bands (ev): -3.2619 -3.2619 0.5366 0.5366 3.1995 3.1995 5.9664 5.9664 6.9296 6.9296 9.6824 9.6824 11.0147 11.0147 12.3283 12.3283 16.1516 16.1516 17.2845 17.2845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.5858 0.1052 ( 443 PWs) bands (ev): -3.1178 -3.1178 0.4407 0.4407 3.3623 3.3623 5.3254 5.3254 7.2750 7.2750 8.4888 8.4888 11.0061 11.0061 13.1427 13.1427 16.9108 16.9108 18.2337 18.2337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.5858 0.2485 ( 443 PWs) bands (ev): -2.5782 -2.5782 -0.2746 -0.2746 3.7459 3.7459 4.7380 4.7380 7.0078 7.0078 7.4189 7.4189 12.1637 12.1637 13.8642 13.8642 17.6989 17.6989 18.1115 18.1115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5858-0.4682 ( 440 PWs) bands (ev): -1.7120 -1.7120 -1.3487 -1.3487 4.1459 4.1459 4.3312 4.3312 6.8723 6.8723 7.1295 7.1295 13.5246 13.5246 13.8830 13.8830 17.2955 17.2955 17.5471 17.5471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5858-0.3248 ( 437 PWs) bands (ev): -2.3344 -2.3344 -0.6742 -0.6742 3.6372 3.6372 4.4120 4.4120 7.4467 7.4467 8.1193 8.1193 12.5059 12.5059 13.6248 13.6248 17.3585 17.3585 17.6448 17.6448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5858-0.1815 ( 436 PWs) bands (ev): -2.9943 -2.9943 0.1618 0.1618 3.2855 3.2855 4.8344 4.8344 8.1493 8.1493 9.2415 9.2415 11.1457 11.1457 12.6721 12.6721 16.4839 16.4839 17.8111 17.8111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.7277-0.0458 ( 443 PWs) bands (ev): -2.9848 -2.9848 -0.6353 -0.6353 3.3046 3.3046 6.9550 6.9550 7.6511 7.6511 9.2157 9.2157 9.8109 9.8109 11.0320 11.0320 16.1185 16.1185 18.2802 18.2802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.7277 0.0975 ( 443 PWs) bands (ev): -2.8194 -2.8194 -0.6093 -0.6093 3.4597 3.4597 5.6018 5.6018 7.4287 7.4287 7.9782 7.9782 10.8132 10.8132 12.9177 12.9177 16.9958 16.9958 18.7274 18.7274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.7277 0.2409 ( 443 PWs) bands (ev): -2.3288 -2.3288 -0.8600 -0.8600 3.9484 3.9484 4.6535 4.6535 5.9460 5.9460 6.9436 6.9436 13.0156 13.0156 14.5368 14.5368 18.7649 18.7649 19.5091 19.5091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.7277-0.4758 ( 441 PWs) bands (ev): -1.6484 -1.6484 -1.5085 -1.5085 4.2116 4.2116 4.6665 4.6665 5.6895 5.6895 5.9346 5.9346 14.6079 14.6079 14.9102 14.9102 18.9388 18.9388 19.1397 19.1397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.7277-0.3325 ( 450 PWs) bands (ev): -2.2512 -2.2512 -1.0513 -1.0513 4.1728 4.1728 4.3751 4.3751 6.5230 6.5230 6.8766 6.8766 13.1072 13.1072 13.9939 13.9939 18.8020 18.8020 19.2333 19.2333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.7277-0.1891 ( 443 PWs) bands (ev): -2.7858 -2.7858 -0.7515 -0.7515 3.5613 3.5613 5.3942 5.3942 8.1567 8.1567 8.3142 8.3142 10.5369 10.5369 12.0662 12.0662 17.0576 17.0576 18.6884 18.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.8695-0.0534 ( 442 PWs) bands (ev): -3.6170 -3.6170 -1.7186 -1.7186 5.0631 5.0631 6.7382 6.7382 7.8489 7.8489 8.7799 8.7799 9.8914 9.8914 10.3224 10.3224 17.6578 17.6578 19.9408 19.9408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.8695 0.0899 ( 445 PWs) bands (ev): -3.4240 -3.4240 -1.6940 -1.6940 4.9618 4.9618 5.2071 5.2071 6.6271 6.6271 9.9234 9.9234 10.4068 10.4068 12.3129 12.3129 18.0651 18.0651 20.2486 20.2486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.8695 0.2333 ( 446 PWs) bands (ev): -2.9374 -2.9374 -1.8468 -1.8468 3.9617 3.9617 4.9178 4.9178 5.7222 5.7222 8.7051 8.7051 13.1625 13.1625 14.5787 14.5787 19.5218 19.5218 21.2737 21.2737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.8695-0.4834 ( 444 PWs) bands (ev): -2.3846 -2.3846 -2.2955 -2.2955 3.9711 3.9711 4.1382 4.1382 6.6474 6.6474 7.3372 7.3372 14.8925 14.8925 15.0534 15.0534 20.7252 20.7252 21.1719 21.1719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.8695-0.3401 ( 444 PWs) bands (ev): -2.9952 -2.9952 -1.8885 -1.8885 4.0851 4.0851 5.3108 5.3108 6.2059 6.2059 7.9174 7.9174 12.7649 12.7649 14.0526 14.0526 20.0546 20.0546 21.2461 21.2461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.8695-0.1968 ( 436 PWs) bands (ev): -3.4634 -3.4634 -1.7508 -1.7508 5.2428 5.2428 5.5135 5.5135 7.1740 7.1740 9.2527 9.2527 9.9612 9.9612 11.6112 11.6112 18.6094 18.6094 20.6026 20.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.4075 0.0153 ( 434 PWs) bands (ev): -4.6309 -4.6309 -2.2517 -2.2517 5.9240 5.9240 6.7616 6.7616 7.6455 7.6455 8.8129 8.8129 9.5127 9.5127 12.7008 12.7008 20.2369 20.2369 21.6239 21.6239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.4075 0.1586 ( 439 PWs) bands (ev): -4.4186 -4.4186 -2.3037 -2.3037 4.1704 4.1704 6.2800 6.2800 7.9488 7.9488 9.3950 9.3950 11.9514 11.9514 12.6274 12.6274 20.2928 20.2928 21.9656 21.9656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4075 0.3019 ( 439 PWs) bands (ev): -3.8801 -3.8801 -2.6124 -2.6124 3.2727 3.2727 4.5385 4.5385 8.3589 8.3589 11.2361 11.2361 12.5179 12.5179 14.4892 14.4892 20.8665 20.8665 22.4212 22.4212 occupation numbers 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 = 0.3000-0.4075-0.4148 ( 443 PWs) bands (ev): -3.2729 -3.2729 -3.1518 -3.1518 3.4416 3.4416 3.5835 3.5835 9.1944 9.1944 10.0298 10.0298 14.5186 14.5186 14.7453 14.7453 21.6761 21.6761 21.7510 21.7510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4075-0.2714 ( 442 PWs) bands (ev): -3.9792 -3.9792 -2.5560 -2.5560 3.3524 3.3524 4.8453 4.8453 8.9123 8.9123 10.2767 10.2767 12.0430 12.0430 14.1684 14.1684 21.3043 21.3043 22.4576 22.4576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4075-0.1281 ( 439 PWs) bands (ev): -4.4750 -4.4750 -2.2983 -2.2983 4.4586 4.4586 6.7234 6.7234 8.1280 8.1280 8.9145 8.9145 11.3494 11.3494 12.0592 12.0592 20.6630 20.6630 22.7174 22.7175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8048 0.8048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2656 0.0076 ( 436 PWs) bands (ev): -5.5009 -5.5009 -2.3476 -2.3476 5.1450 5.1450 5.9733 5.9733 8.7587 8.7587 9.6355 9.6355 11.0573 11.0573 15.2067 15.2067 20.9287 20.9287 21.5053 21.5053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.2656 0.1510 ( 435 PWs) bands (ev): -5.2858 -5.2858 -2.5082 -2.5082 3.6187 3.6187 6.5695 6.5695 8.4301 8.4301 10.9913 10.9913 12.1143 12.1143 15.1002 15.1002 21.2705 21.2705 21.7192 21.7192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2656 0.2943 ( 434 PWs) bands (ev): -4.7038 -4.7038 -3.0692 -3.0692 2.9792 2.9792 4.6956 4.6956 11.2796 11.2796 11.5044 11.5044 13.9486 13.9486 14.6461 14.6461 21.3591 21.3591 22.0726 22.0726 occupation numbers 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 0.0000 0.0000 k = 0.3000-0.2656-0.4224 ( 439 PWs) bands (ev): -3.9426 -3.9426 -3.8571 -3.8571 3.4037 3.4037 3.4983 3.4983 12.1195 12.1195 12.8264 12.8264 14.0232 14.0232 14.2700 14.2700 21.6937 21.6937 21.7286 21.7286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2656-0.2790 ( 439 PWs) bands (ev): -4.7700 -4.7700 -3.0025 -3.0025 2.9884 2.9884 4.8625 4.8625 11.0004 11.0004 11.9974 11.9974 13.3060 13.3060 14.3957 14.3957 21.0455 21.0455 21.9756 21.9756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.2656-0.1357 ( 433 PWs) bands (ev): -5.3214 -5.3214 -2.4810 -2.4810 3.7466 3.7466 6.7746 6.7746 8.1729 8.1729 11.0724 11.0724 12.0718 12.0718 14.5177 14.5177 20.8806 20.8806 21.6091 21.6091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1237 0.0000 ( 437 PWs) bands (ev): -6.0247 -6.0247 -2.0944 -2.0944 4.6129 4.6129 5.6928 5.6928 9.3874 9.3874 10.2602 10.2602 13.0305 13.0305 16.4601 16.4601 18.9685 18.9685 20.0768 20.0768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1237 0.1433 ( 434 PWs) bands (ev): -5.8170 -5.8170 -2.3793 -2.3793 3.5089 3.5089 7.1604 7.1604 7.9119 7.9119 12.4196 12.4196 13.2234 13.2234 16.1426 16.1426 19.2075 19.2075 20.3548 20.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.1237 0.2867 ( 436 PWs) bands (ev): -5.2123 -5.2123 -3.2123 -3.2123 3.1806 3.1806 5.3317 5.3317 10.6588 10.6588 13.6561 13.6561 14.3112 14.3112 15.3796 15.3796 19.9813 19.9813 20.9814 20.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.1237-0.4300 ( 444 PWs) bands (ev): -4.2819 -4.2819 -4.2816 -4.2816 3.8901 3.8901 3.8925 3.8925 13.3509 13.3509 13.3942 13.3942 14.4736 14.4736 14.5206 14.5206 21.2058 21.2059 21.2142 21.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1237-0.2867 ( 436 PWs) bands (ev): -5.2123 -5.2123 -3.2123 -3.2123 3.1806 3.1806 5.3317 5.3317 10.6588 10.6588 13.6561 13.6561 14.3112 14.3112 15.3796 15.3796 19.9812 19.9813 20.9814 20.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.1237-0.1433 ( 434 PWs) bands (ev): -5.8170 -5.8170 -2.3793 -2.3793 3.5089 3.5089 7.1604 7.1604 7.9119 7.9119 12.4196 12.4196 13.2234 13.2234 16.1426 16.1426 19.2075 19.2075 20.3548 20.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.0182-0.0076 ( 434 PWs) bands (ev): -6.1437 -6.1437 -1.5411 -1.5411 4.4343 4.4343 5.9394 5.9394 10.1533 10.1533 11.2050 11.2050 11.6065 11.6065 14.8997 14.8997 18.5909 18.5909 21.4069 21.4070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0182 0.1357 ( 433 PWs) bands (ev): -5.9497 -5.9497 -1.9459 -1.9459 3.8440 3.8440 7.3648 7.3648 8.5753 8.5753 11.6140 11.6140 13.1657 13.1657 14.4977 14.4977 18.7956 18.7956 21.3077 21.3077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.0182 0.2790 ( 441 PWs) bands (ev): -5.3384 -5.3384 -3.0241 -3.0241 3.8543 3.8543 6.3762 6.3762 10.2427 10.2427 12.3182 12.3182 13.4461 13.4461 14.6439 14.6439 19.4794 19.4794 21.7905 21.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.0182-0.4377 ( 436 PWs) bands (ev): -4.3599 -4.3599 -4.2468 -4.2468 4.7246 4.7246 4.8468 4.8468 12.3209 12.3209 12.8476 12.8476 13.2398 13.2398 13.6544 13.6544 21.0244 21.0245 21.2668 21.2669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0182-0.2943 ( 434 PWs) bands (ev): -5.2579 -5.2579 -3.1461 -3.1461 3.9058 3.9058 6.2074 6.2074 10.5327 10.5327 11.8177 11.8177 13.9537 13.9537 14.7728 14.7728 19.6371 19.6371 21.8911 21.8911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.0182-0.1510 ( 435 PWs) bands (ev): -5.9081 -5.9081 -2.0308 -2.0308 3.8011 3.8011 7.5515 7.5515 8.4017 8.4017 11.4469 11.4469 13.3009 13.3009 14.8609 14.8609 18.9087 18.9087 21.6449 21.6450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1601-0.0153 ( 435 PWs) bands (ev): -5.8492 -5.8492 -0.7454 -0.7454 4.6469 4.6469 6.5768 6.5768 8.7134 8.7134 11.2278 11.2278 12.1536 12.1536 12.5129 12.5129 17.6775 17.6775 21.0709 21.0709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1601 0.1281 ( 434 PWs) bands (ev): -5.6722 -5.6722 -1.2353 -1.2353 4.5185 4.5185 7.5836 7.5836 9.0071 9.0071 9.9611 9.9611 11.4426 11.4426 14.0421 14.0421 17.6714 17.6714 20.0215 20.0215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1601 0.2714 ( 437 PWs) bands (ev): -5.0656 -5.0656 -2.4996 -2.4996 4.8853 4.8853 7.6149 7.6149 9.7039 9.7039 10.2424 10.2424 10.8156 10.8156 14.4750 14.4750 18.2064 18.2064 20.0313 20.0313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.1601-0.4453 ( 433 PWs) bands (ev): -4.0670 -4.0670 -3.8301 -3.8301 5.8831 5.8831 6.1096 6.1096 9.9581 9.9581 10.5328 10.5328 12.6940 12.6940 13.0078 13.0078 19.4118 19.4118 19.9382 19.9382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1601-0.3019 ( 434 PWs) bands (ev): -4.9006 -4.9006 -2.7718 -2.7718 5.0136 5.0136 7.3553 7.3553 9.2649 9.2649 10.6870 10.6870 11.3223 11.3223 14.4571 14.4571 18.4727 18.4727 20.1131 20.1131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9680 0.9680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1601-0.1586 ( 429 PWs) bands (ev): -5.5878 -5.5878 -1.4537 -1.4537 4.5405 4.5405 7.9346 7.9346 8.6208 8.6208 9.8200 9.8200 11.8077 11.8077 14.1754 14.1754 17.9644 17.9644 20.5993 20.5993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4026-0.0305 ( 437 PWs) bands (ev): -3.9455 -3.9455 0.4551 0.4551 4.1924 4.1924 6.1938 6.1938 6.8362 6.8362 8.9362 8.9362 11.5519 11.5519 12.4602 12.4602 17.2700 17.2700 18.0739 18.0739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4026 0.1128 ( 436 PWs) bands (ev): -3.7965 -3.7965 0.2353 0.2353 4.0048 4.0048 6.4387 6.4387 6.8961 6.8961 8.4601 8.4601 11.1721 11.1721 13.5554 13.5554 16.2195 16.2195 17.2511 17.2511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4026 0.2561 ( 440 PWs) bands (ev): -3.2342 -3.2342 -0.7315 -0.7315 4.1879 4.1879 5.7641 5.7641 7.2074 7.2074 8.5054 8.5054 11.6848 11.6848 13.1714 13.1714 15.9420 15.9420 18.1191 18.1191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4026-0.4605 ( 432 PWs) bands (ev): -2.3187 -2.3187 -1.9337 -1.9337 4.6363 4.6363 5.0789 5.0789 7.6687 7.6687 8.2562 8.2562 12.3569 12.3569 12.4831 12.4831 17.4011 17.4011 17.8274 17.8274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4026-0.3172 ( 439 PWs) bands (ev): -2.9880 -2.9880 -1.1322 -1.1322 3.8774 3.8774 6.2172 6.2172 7.5645 7.5645 8.1122 8.1122 11.9370 11.9370 13.4640 13.4640 16.2242 16.2242 17.7679 17.7679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4026-0.1739 ( 441 PWs) bands (ev): -3.6703 -3.6703 -0.0617 -0.0617 3.7831 3.7831 6.6799 6.6799 6.8958 6.8958 8.9488 8.9488 11.1725 11.1725 13.4845 13.4845 16.2664 16.2664 17.4624 17.4624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.5445-0.0382 ( 439 PWs) bands (ev): -3.2362 -3.2362 0.3419 0.3419 3.5328 3.5328 5.9897 5.9897 6.8741 6.8741 9.4723 9.4723 11.0609 11.0609 12.0666 12.0666 16.7114 16.7114 17.1047 17.1047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.5445 0.1052 ( 439 PWs) bands (ev): -3.0718 -3.0718 0.2637 0.2637 3.3631 3.3631 5.7344 5.7344 7.0655 7.0655 8.4331 8.4331 11.3741 11.3741 12.9457 12.9457 16.1940 16.1940 17.5932 17.5932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4022 0.4022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5445 0.2485 ( 439 PWs) bands (ev): -2.5180 -2.5180 -0.3662 -0.3662 3.3710 3.3710 4.9987 4.9987 7.2360 7.2360 7.7951 7.7951 11.9915 11.9915 13.4811 13.4811 16.6023 16.6023 17.7749 17.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5445-0.4682 ( 440 PWs) bands (ev): -1.6881 -1.6881 -1.3510 -1.3510 3.8983 3.8983 4.1265 4.1265 7.2979 7.2979 7.8291 7.8291 12.6724 12.6724 12.9508 12.9508 17.5192 17.5192 18.0480 18.0480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5445-0.3248 ( 438 PWs) bands (ev): -2.3640 -2.3640 -0.6166 -0.6166 3.2768 3.2768 4.8855 4.8855 7.2612 7.2612 8.4670 8.4670 12.1625 12.1625 13.3195 13.3195 16.5327 16.5327 17.2999 17.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5445-0.1815 ( 438 PWs) bands (ev): -2.9932 -2.9932 0.0975 0.0975 3.2824 3.2824 5.3330 5.3330 7.7466 7.7466 8.7874 8.7874 11.5309 11.5309 12.7940 12.7940 16.0032 16.0032 17.1597 17.1597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6864-0.0458 ( 440 PWs) bands (ev): -3.1715 -3.1715 -0.4459 -0.4459 3.4699 3.4699 6.8276 6.8276 7.4594 7.4594 9.0749 9.0749 10.2018 10.2018 11.2540 11.2540 16.4077 16.4077 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6864 0.0975 ( 443 PWs) bands (ev): -2.9761 -2.9761 -0.5019 -0.5019 3.5285 3.5285 5.6427 5.6427 7.5429 7.5429 8.0893 8.0893 10.7562 10.7562 13.0286 13.0286 16.6429 16.6429 18.6081 18.6081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.6864 0.2409 ( 437 PWs) bands (ev): -2.4388 -2.4388 -0.8942 -0.8942 3.7290 3.7290 5.1551 5.1551 6.0649 6.0649 7.1938 7.1938 12.6663 12.6663 14.5521 14.5521 17.9194 17.9194 18.8887 18.8887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6864-0.4758 ( 445 PWs) bands (ev): -1.7685 -1.7685 -1.5636 -1.5636 4.2241 4.2241 4.5835 4.5835 6.0991 6.0991 6.3423 6.3423 14.1613 14.1613 14.3995 14.3995 18.7301 18.7302 18.8833 18.8833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6864-0.3325 ( 441 PWs) bands (ev): -2.4565 -2.4565 -0.9385 -0.9385 3.9295 3.9295 4.8670 4.8670 6.2359 6.2359 7.5222 7.5222 12.5188 12.5188 14.2565 14.2565 17.6622 17.6622 18.6309 18.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6864-0.1891 ( 436 PWs) bands (ev): -2.9900 -2.9900 -0.5546 -0.5546 3.6408 3.6408 5.5143 5.5143 7.7136 7.7136 8.7122 8.7122 10.3867 10.3867 12.5082 12.5082 16.5611 16.5611 18.7130 18.7130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.8283-0.0534 ( 442 PWs) bands (ev): -3.6170 -3.6170 -1.7186 -1.7186 5.0631 5.0631 6.7382 6.7382 7.8489 7.8489 8.7799 8.7799 9.8914 9.8914 10.3224 10.3224 17.6578 17.6578 19.9408 19.9408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8283 0.0899 ( 445 PWs) bands (ev): -3.4240 -3.4240 -1.6940 -1.6940 4.9618 4.9618 5.2071 5.2071 6.6271 6.6271 9.9234 9.9234 10.4068 10.4068 12.3129 12.3129 18.0651 18.0651 20.2486 20.2486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.8283 0.2333 ( 446 PWs) bands (ev): -2.9374 -2.9374 -1.8468 -1.8468 3.9617 3.9617 4.9178 4.9178 5.7222 5.7222 8.7051 8.7051 13.1625 13.1625 14.5787 14.5787 19.5218 19.5219 21.2737 21.2737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8283-0.4834 ( 444 PWs) bands (ev): -2.3846 -2.3846 -2.2955 -2.2955 3.9711 3.9711 4.1382 4.1382 6.6474 6.6474 7.3372 7.3372 14.8925 14.8925 15.0534 15.0534 20.7252 20.7252 21.1719 21.1720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8283-0.3401 ( 444 PWs) bands (ev): -2.9952 -2.9952 -1.8885 -1.8885 4.0851 4.0851 5.3108 5.3108 6.2059 6.2059 7.9174 7.9174 12.7649 12.7649 14.0526 14.0526 20.0546 20.0546 21.2461 21.2461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8283-0.1968 ( 436 PWs) bands (ev): -3.4634 -3.4634 -1.7508 -1.7508 5.2428 5.2428 5.5135 5.5135 7.1740 7.1740 9.2527 9.2527 9.9612 9.9612 11.6112 11.6112 18.6094 18.6094 20.6026 20.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.9702-0.0611 ( 436 PWs) bands (ev): -4.1773 -4.1773 -2.7751 -2.7751 6.4088 6.4088 7.2142 7.2142 7.3768 7.3768 8.1464 8.1464 8.8244 8.8244 12.7679 12.7679 20.1417 20.1417 22.6369 22.6370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.9702 0.0823 ( 446 PWs) bands (ev): -3.9983 -3.9983 -2.7133 -2.7133 4.4650 4.4650 5.5840 5.5840 7.8047 7.8047 9.9116 9.9116 11.3228 11.3228 12.6222 12.6222 20.3386 20.3386 22.7556 22.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9670 0.9670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9702 0.2256 ( 438 PWs) bands (ev): -3.5547 -3.5547 -2.7270 -2.7270 3.2145 3.2145 3.9365 3.9365 8.2355 8.2355 11.2182 11.2182 13.1274 13.1274 13.9876 13.9876 21.5417 21.5417 23.0646 23.0646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9702-0.4911 ( 448 PWs) bands (ev): -3.0584 -3.0584 -3.0466 -3.0466 3.0813 3.0813 3.1658 3.1658 9.0877 9.0877 9.9469 9.9469 14.8492 14.8492 14.9680 14.9680 21.6136 21.6136 21.6343 21.6343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9702-0.3477 ( 444 PWs) bands (ev): -3.5980 -3.5980 -2.7721 -2.7721 3.3626 3.3626 4.2273 4.2273 8.8022 8.8022 10.2115 10.2115 12.7150 12.7150 13.5373 13.5373 22.4153 22.4153 23.1549 23.1550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9702-0.2044 ( 437 PWs) bands (ev): -4.0300 -4.0300 -2.7611 -2.7611 4.7797 4.7797 6.0511 6.0511 7.9990 7.9990 9.3991 9.3991 10.8278 10.8278 11.8651 11.8651 21.2690 21.2690 23.0741 23.0741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3068 0.0076 ( 434 PWs) bands (ev): -4.8089 -4.8089 -3.1726 -3.1726 5.9078 5.9078 6.5059 6.5059 7.5355 7.5355 8.3953 8.3953 10.8075 10.8075 15.3375 15.3375 20.8019 20.8019 23.2452 23.2452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3068 0.1510 ( 434 PWs) bands (ev): -4.6274 -4.6274 -3.1436 -3.1436 3.9368 3.9368 5.3952 5.3952 9.1862 9.1862 10.6557 10.6557 11.0750 11.0750 15.2061 15.2061 21.2073 21.2073 23.1786 23.1786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3068 0.2943 ( 438 PWs) bands (ev): -4.1587 -4.1587 -3.2167 -3.2167 2.7122 2.7122 3.6301 3.6301 11.1867 11.1867 12.1729 12.1729 13.5991 13.5991 14.3535 14.3535 21.6920 21.6921 22.4780 22.4780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3068-0.4224 ( 444 PWs) bands (ev): -3.6171 -3.6171 -3.5822 -3.5822 2.6476 2.6476 2.6995 2.6995 11.9653 11.9653 12.7361 12.7361 14.5113 14.5113 14.7032 14.7032 21.2052 21.2052 21.3033 21.3034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3068-0.2790 ( 442 PWs) bands (ev): -4.1966 -4.1966 -3.2189 -3.2189 2.7829 2.7829 3.7821 3.7821 11.5630 11.5630 11.9441 11.9441 13.2679 13.2679 13.7304 13.7304 21.0532 21.0532 22.7813 22.7813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3068-0.1357 ( 441 PWs) bands (ev): -4.6512 -4.6512 -3.1577 -3.1577 4.1062 4.1062 5.6223 5.6223 8.9051 8.9051 10.3504 10.3504 11.4080 11.4080 14.5090 14.5090 20.7694 20.7694 23.5353 23.5353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0529 0.0529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1649 0.0000 ( 432 PWs) bands (ev): -5.3161 -5.3161 -2.9699 -2.9699 5.4131 5.4131 5.9900 5.9900 7.9904 7.9904 8.7495 8.7495 12.7321 12.7321 16.6528 16.6528 18.6642 18.6642 23.0778 23.0778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1649 0.1433 ( 435 PWs) bands (ev): -5.1318 -5.1318 -3.0129 -3.0129 3.6359 3.6359 5.8613 5.8613 8.5033 8.5033 11.1312 11.1312 12.9218 12.9218 16.2452 16.2452 18.9086 18.9086 23.1305 23.1306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1649 0.2867 ( 440 PWs) bands (ev): -4.6139 -4.6139 -3.2811 -3.2811 2.6022 2.6022 3.9849 3.9849 11.5226 11.5226 13.3756 13.3756 13.7569 13.7569 15.3191 15.3191 19.6547 19.6547 22.1960 22.1961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1649-0.4300 ( 436 PWs) bands (ev): -3.8992 -3.8992 -3.8989 -3.8989 2.7916 2.7916 2.7929 2.7929 13.9004 13.9004 13.9602 13.9602 14.3704 14.3704 14.4331 14.4331 20.8992 20.8994 20.9063 20.9063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1649-0.2867 ( 440 PWs) bands (ev): -4.6139 -4.6139 -3.2811 -3.2811 2.6022 2.6022 3.9849 3.9849 11.5226 11.5226 13.3756 13.3756 13.7569 13.7569 15.3191 15.3191 19.6547 19.6547 22.1960 22.1960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1649-0.1433 ( 435 PWs) bands (ev): -5.1318 -5.1318 -3.0129 -3.0129 3.6359 3.6359 5.8613 5.8613 8.5033 8.5033 11.1312 11.1312 12.9218 12.9218 16.2452 16.2452 18.9086 18.9086 23.1305 23.1305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0230-0.0076 ( 436 PWs) bands (ev): -5.5009 -5.5009 -2.3476 -2.3476 5.1450 5.1450 5.9733 5.9733 8.7587 8.7587 9.6355 9.6355 11.0573 11.0573 15.2067 15.2067 20.9287 20.9288 21.5053 21.5053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0230 0.1357 ( 433 PWs) bands (ev): -5.3214 -5.3214 -2.4810 -2.4810 3.7466 3.7466 6.7746 6.7746 8.1729 8.1729 11.0724 11.0724 12.0718 12.0718 14.5177 14.5177 20.8806 20.8806 21.6091 21.6092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0230 0.2790 ( 439 PWs) bands (ev): -4.7700 -4.7700 -3.0025 -3.0025 2.9884 2.9884 4.8625 4.8625 11.0004 11.0004 11.9974 11.9974 13.3060 13.3060 14.3957 14.3957 21.0455 21.0455 21.9756 21.9756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0230-0.4377 ( 439 PWs) bands (ev): -3.9426 -3.9426 -3.8571 -3.8571 3.4037 3.4037 3.4983 3.4983 12.1195 12.1195 12.8264 12.8264 14.0232 14.0232 14.2700 14.2700 21.6937 21.6937 21.7286 21.7286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0230-0.2943 ( 434 PWs) bands (ev): -4.7038 -4.7038 -3.0692 -3.0692 2.9792 2.9792 4.6956 4.6956 11.2796 11.2796 11.5044 11.5044 13.9486 13.9486 14.6461 14.6461 21.3591 21.3591 22.0726 22.0726 occupation numbers 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 0.0000 0.0000 k = 0.4000-0.0230-0.1510 ( 435 PWs) bands (ev): -5.2858 -5.2858 -2.5082 -2.5082 3.6187 3.6187 6.5695 6.5695 8.4301 8.4301 10.9913 10.9913 12.1143 12.1143 15.1002 15.1002 21.2705 21.2705 21.7192 21.7192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1189-0.0153 ( 437 PWs) bands (ev): -5.3067 -5.3067 -1.4179 -1.4179 5.2169 5.2169 6.4209 6.4209 8.0777 8.0777 10.0745 10.0745 10.8791 10.8791 12.4716 12.4716 19.6122 19.6122 20.7942 20.7942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1189 0.1281 ( 433 PWs) bands (ev): -5.1378 -5.1378 -1.6447 -1.6447 4.2710 4.2710 7.6759 7.6759 8.4306 8.4306 8.6961 8.6961 11.5871 11.5871 13.0121 13.0121 19.3067 19.3067 21.3649 21.3650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1189 0.2714 ( 438 PWs) bands (ev): -4.5710 -4.5710 -2.4238 -2.4238 3.8374 3.8374 6.1107 6.1107 9.2307 9.2307 10.4255 10.4255 11.1896 11.1896 14.7228 14.7228 19.6955 19.6955 21.3203 21.3203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1189-0.4453 ( 438 PWs) bands (ev): -3.6743 -3.6743 -3.4766 -3.4766 4.4492 4.4492 4.6508 4.6508 9.5010 9.5010 10.2544 10.2544 13.7466 13.7466 14.0513 14.0513 20.5890 20.5890 21.1347 21.1348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1189-0.3019 ( 431 PWs) bands (ev): -4.4275 -4.4275 -2.6118 -2.6118 3.8745 3.8745 5.8009 5.8009 8.7200 8.7200 11.2158 11.2158 11.6881 11.6881 14.8562 14.8562 19.6242 19.6242 21.4955 21.4955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1189-0.1586 ( 437 PWs) bands (ev): -5.0626 -5.0626 -1.7515 -1.7515 4.1008 4.1008 7.4841 7.4841 8.2817 8.2817 8.8938 8.8938 12.2109 12.2109 13.2872 13.2872 19.5735 19.5735 21.1832 21.1832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2608-0.0229 ( 438 PWs) bands (ev): -4.7511 -4.7511 -0.3389 -0.3389 5.5679 5.5679 5.7128 5.7128 7.3428 7.3428 9.6311 9.6311 11.2033 11.2033 12.0645 12.0645 17.9277 17.9277 18.9004 18.9004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2608 0.1204 ( 434 PWs) bands (ev): -4.5948 -4.5948 -0.6267 -0.6267 4.8620 4.8620 6.3960 6.3960 8.1445 8.1445 8.8696 8.8696 10.1158 10.1158 13.6873 13.6873 17.0045 17.0045 19.2029 19.2029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2608 0.2638 ( 433 PWs) bands (ev): -4.0259 -4.0259 -1.6024 -1.6024 4.8031 4.8031 6.9549 6.9549 7.1105 7.1105 8.6822 8.6822 11.0528 11.0528 14.4774 14.4774 17.2279 17.2279 19.1211 19.1211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2608-0.4529 ( 435 PWs) bands (ev): -3.0990 -3.0990 -2.7875 -2.7875 5.5409 5.5409 5.6931 5.6931 7.6614 7.6614 7.9464 7.9464 13.2702 13.2702 13.4765 13.4765 18.4798 18.4798 18.7350 18.7350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2608-0.3096 ( 438 PWs) bands (ev): -3.8111 -3.8111 -1.9281 -1.9281 4.7531 4.7531 6.7149 6.7149 7.1449 7.1449 8.8119 8.8119 11.6315 11.6315 14.6405 14.6405 17.2790 17.2790 19.4593 19.4593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2608-0.1662 ( 437 PWs) bands (ev): -4.4838 -4.4838 -0.8528 -0.8528 4.7101 4.7101 6.1837 6.1837 8.4444 8.4444 9.3397 9.3397 9.9617 9.9617 13.8613 13.8613 17.3573 17.3573 19.4709 19.4709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5033 0.0382 ( 444 PWs) bands (ev): -3.2199 -3.2199 0.2350 0.2350 3.7355 3.7355 5.9991 5.9991 6.8359 6.8359 9.3699 9.3699 11.0295 11.0295 11.9313 11.9313 16.9022 16.9022 17.7004 17.7004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5033 0.1815 ( 439 PWs) bands (ev): -3.0176 -3.0176 0.1096 0.1096 3.3243 3.3243 5.8673 5.8673 7.1842 7.1842 8.4436 8.4436 11.6502 11.6502 12.8876 12.8876 16.0799 16.0799 16.6185 16.6185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5033 0.3248 ( 438 PWs) bands (ev): -2.4315 -2.4315 -0.5022 -0.5022 3.1794 3.1794 5.0432 5.0432 7.5654 7.5654 8.0462 8.0462 12.2331 12.2331 12.8779 12.8779 16.2261 16.2261 17.3910 17.3910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5033-0.3919 ( 440 PWs) bands (ev): -1.6724 -1.6724 -1.3531 -1.3531 3.7864 3.7864 3.9998 3.9998 7.6249 7.6249 8.2643 8.2643 12.1662 12.1662 12.3815 12.3815 17.6315 17.6315 18.2436 18.2436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3614 0.0305 ( 443 PWs) bands (ev): -3.5647 -3.5647 -0.0212 -0.0212 3.8494 3.8494 6.5124 6.5124 7.1638 7.1638 8.8790 8.8790 10.9392 10.9392 11.7454 11.7454 17.0996 17.0996 17.2436 17.2436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3614 0.1739 ( 440 PWs) bands (ev): -3.3219 -3.3219 -0.2741 -0.2741 3.6281 3.6281 6.0286 6.0286 7.3985 7.3985 8.4907 8.4907 10.8091 10.8091 13.2758 13.2758 16.1203 16.1203 18.3412 18.3412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3614 0.3172 ( 439 PWs) bands (ev): -2.7016 -2.7016 -0.9942 -0.9942 3.6358 3.6358 5.9165 5.9165 6.5485 6.5485 7.7251 7.7251 12.0755 12.0755 14.2530 14.2530 16.8206 16.8206 18.0852 18.0852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3614-0.3995 ( 436 PWs) bands (ev): -2.0358 -2.0358 -1.7282 -1.7282 4.3256 4.3256 4.7047 4.7047 6.8999 6.8999 7.3130 7.3130 13.1690 13.1690 13.3393 13.3393 18.0965 18.0965 18.4356 18.4356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3614-0.2561 ( 436 PWs) bands (ev): -2.8585 -2.8585 -0.7866 -0.7866 3.9029 3.9029 5.4427 5.4427 6.4319 6.4319 8.3219 8.3219 11.7746 11.7746 13.9814 13.9814 16.4697 16.4697 18.1349 18.1349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3614-0.1128 ( 435 PWs) bands (ev): -3.4047 -3.4047 -0.1519 -0.1519 3.7996 3.7996 5.9067 5.9067 7.3684 7.3684 8.5743 8.5743 10.6804 10.6804 13.2108 13.2108 15.9818 15.9818 18.0386 18.0386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2195 0.0229 ( 440 PWs) bands (ev): -4.1788 -4.1788 -1.0521 -1.0521 5.3064 5.3064 6.1818 6.1818 7.3524 7.3524 9.8627 9.8627 10.0674 10.0674 10.9044 10.9044 17.9522 17.9522 18.9372 18.9372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2195 0.1662 ( 444 PWs) bands (ev): -3.9407 -3.9407 -1.2327 -1.2327 4.6616 4.6616 5.5478 5.5478 7.6019 7.6019 9.6495 9.6495 10.0067 10.0067 13.0837 13.0837 17.7772 17.7772 19.7909 19.7909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2195 0.3096 ( 443 PWs) bands (ev): -3.3441 -3.3441 -1.8157 -1.8157 4.1480 4.1480 5.7484 5.7484 6.1392 6.1392 8.7870 8.7870 12.4136 12.4136 14.8759 14.8759 18.2824 18.2824 20.4825 20.4825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2195-0.4071 ( 439 PWs) bands (ev): -2.7069 -2.7069 -2.4784 -2.4784 4.5707 4.5707 4.7258 4.7258 6.9883 6.9883 7.5569 7.5569 14.2606 14.2606 14.4524 14.4524 19.5817 19.5817 20.0133 20.0133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2195-0.2638 ( 439 PWs) bands (ev): -3.5017 -3.5017 -1.6566 -1.6566 4.2181 4.2181 6.0641 6.0641 6.5023 6.5023 8.1943 8.1943 11.8733 11.8733 14.6056 14.6056 18.4615 18.4615 20.0073 20.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2195-0.1204 ( 432 PWs) bands (ev): -4.0260 -4.0260 -1.1659 -1.1659 4.9266 4.9266 5.8419 5.8419 7.8402 7.8402 9.2394 9.2394 9.4775 9.4775 12.6527 12.6527 17.7456 17.7456 20.4402 20.4402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0776 0.0153 ( 434 PWs) bands (ev): -4.6309 -4.6309 -2.2517 -2.2517 5.9240 5.9240 6.7616 6.7616 7.6455 7.6455 8.8129 8.8129 9.5127 9.5127 12.7008 12.7008 20.2369 20.2369 21.6239 21.6239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0776 0.1586 ( 439 PWs) bands (ev): -4.4186 -4.4186 -2.3037 -2.3037 4.1704 4.1704 6.2800 6.2800 7.9488 7.9488 9.3950 9.3950 11.9514 11.9514 12.6274 12.6274 20.2928 20.2928 21.9656 21.9656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0776 0.3019 ( 439 PWs) bands (ev): -3.8801 -3.8801 -2.6124 -2.6124 3.2727 3.2727 4.5385 4.5385 8.3589 8.3589 11.2361 11.2361 12.5179 12.5179 14.4892 14.4892 20.8665 20.8665 22.4212 22.4212 occupation numbers 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 =-0.5000-0.0776-0.4148 ( 443 PWs) bands (ev): -3.2729 -3.2729 -3.1518 -3.1518 3.4416 3.4416 3.5835 3.5835 9.1944 9.1944 10.0298 10.0298 14.5186 14.5186 14.7453 14.7453 21.6761 21.6761 21.7510 21.7510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0776-0.2714 ( 442 PWs) bands (ev): -3.9792 -3.9792 -2.5560 -2.5560 3.3524 3.3524 4.8453 4.8453 8.9123 8.9123 10.2767 10.2767 12.0430 12.0430 14.1684 14.1684 21.3043 21.3043 22.4576 22.4576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0776-0.1281 ( 439 PWs) bands (ev): -4.4750 -4.4750 -2.2983 -2.2983 4.4586 4.4586 6.7234 6.7234 8.1280 8.1280 8.9145 8.9145 11.3494 11.3494 12.0592 12.0592 20.6630 20.6630 22.7174 22.7175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8048 0.8048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0643 0.0076 ( 434 PWs) bands (ev): -4.8089 -4.8089 -3.1726 -3.1726 5.9078 5.9078 6.5059 6.5059 7.5355 7.5355 8.3953 8.3953 10.8075 10.8075 15.3375 15.3375 20.8019 20.8019 23.2452 23.2452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0643 0.1510 ( 434 PWs) bands (ev): -4.6274 -4.6274 -3.1436 -3.1436 3.9368 3.9368 5.3952 5.3952 9.1862 9.1862 10.6557 10.6557 11.0750 11.0750 15.2061 15.2061 21.2073 21.2073 23.1786 23.1787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0643 0.2943 ( 438 PWs) bands (ev): -4.1587 -4.1587 -3.2167 -3.2167 2.7122 2.7122 3.6301 3.6301 11.1867 11.1867 12.1729 12.1729 13.5991 13.5991 14.3535 14.3535 21.6920 21.6920 22.4780 22.4780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0643-0.4224 ( 444 PWs) bands (ev): -3.6171 -3.6171 -3.5822 -3.5822 2.6476 2.6476 2.6995 2.6995 11.9653 11.9653 12.7361 12.7361 14.5113 14.5113 14.7032 14.7032 21.2052 21.2052 21.3033 21.3034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0643-0.2790 ( 442 PWs) bands (ev): -4.1966 -4.1966 -3.2189 -3.2189 2.7829 2.7829 3.7821 3.7821 11.5630 11.5630 11.9441 11.9441 13.2679 13.2679 13.7304 13.7304 21.0532 21.0532 22.7813 22.7815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0643-0.1357 ( 441 PWs) bands (ev): -4.6512 -4.6512 -3.1577 -3.1577 4.1062 4.1062 5.6223 5.6223 8.9051 8.9051 10.3504 10.3504 11.4080 11.4080 14.5090 14.5090 20.7694 20.7694 23.5354 23.5354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0529 0.0529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2128 0.0763 ( 434 PWs) bands (ev): -4.8162 -4.8162 -3.5447 -3.5447 5.9684 5.9684 6.5446 6.5446 7.0711 7.0711 7.9525 7.9525 12.6304 12.6304 16.7106 16.7106 18.5394 18.5394 24.8843 24.8844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2128 0.2197 ( 433 PWs) bands (ev): -4.6551 -4.6551 -3.4954 -3.4954 3.9861 3.9861 5.0873 5.0873 9.1139 9.1139 10.3098 10.3098 12.8215 12.8215 16.2711 16.2711 18.7846 18.7846 24.0912 24.0912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2128 0.3630 ( 440 PWs) bands (ev): -4.2265 -4.2265 -3.4716 -3.4716 2.5950 2.5950 3.3209 3.3209 12.1554 12.1554 13.0130 13.0130 13.4350 13.4350 15.2904 15.2904 19.5142 19.5142 22.4032 22.4032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2128-0.3537 ( 438 PWs) bands (ev): -3.7288 -3.7288 -3.7288 -3.7288 2.3797 2.3797 2.3797 2.3797 14.0401 14.0401 14.0401 14.0401 14.4645 14.4645 14.4645 14.4645 20.8061 20.8061 20.8061 20.8062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.3687 ev ! total energy = -41.55015778 Ry Harris-Foulkes estimate = -41.55015778 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 12.05053316 Ry hartree contribution = 1.49586905 Ry xc contribution = -13.04144633 Ry ewald contribution = -42.05506948 Ry smearing contrib. (-TS) = -0.00004418 Ry convergence has been achieved in 5 iterations Writing output data file Se.save init_run : 4.18s CPU 2.25s WALL ( 1 calls) electrons : 88.74s CPU 47.48s WALL ( 1 calls) Called by init_run: wfcinit : 3.76s CPU 2.03s WALL ( 1 calls) potinit : 0.26s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 79.82s CPU 42.53s WALL ( 6 calls) sum_band : 8.77s CPU 4.84s WALL ( 6 calls) v_of_rho : 0.20s CPU 0.10s WALL ( 6 calls) v_h : 0.18s CPU 0.09s WALL ( 6 calls) v_xc : 0.02s CPU 0.01s WALL ( 6 calls) newd : 0.05s CPU 0.02s WALL ( 6 calls) mix_rho : 0.03s CPU 0.02s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.07s WALL ( 3952 calls) cegterg : 79.36s CPU 42.29s WALL ( 1824 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.43s WALL ( 1824 calls) addusdens : 0.02s CPU 0.01s WALL ( 6 calls) Called by *egterg: h_psi : 41.22s CPU 22.65s WALL ( 6897 calls) s_psi : 0.49s CPU 0.26s WALL ( 6897 calls) g_psi : 0.02s CPU 0.02s WALL ( 4769 calls) cdiaghg : 35.34s CPU 18.17s WALL ( 6289 calls) cegterg:over : 1.29s CPU 0.73s WALL ( 4769 calls) cegterg:upda : 1.62s CPU 0.83s WALL ( 4769 calls) cegterg:last : 0.76s CPU 0.40s WALL ( 1824 calls) cdiaghg:chol : 1.76s CPU 0.96s WALL ( 6289 calls) cdiaghg:inve : 0.42s CPU 0.21s WALL ( 6289 calls) cdiaghg:para : 2.31s CPU 1.25s WALL ( 12578 calls) Called by h_psi: h_psi:vloc : 39.58s CPU 21.71s WALL ( 6897 calls) h_psi:vnl : 1.57s CPU 0.90s WALL ( 6897 calls) add_vuspsi : 0.66s CPU 0.37s WALL ( 6897 calls) General routines calbec : 1.23s CPU 0.66s WALL ( 8721 calls) fft : 0.14s CPU 0.09s WALL ( 180 calls) ffts : 0.03s CPU 0.01s WALL ( 48 calls) fftw : 45.22s CPU 24.83s WALL ( 453104 calls) interpolate : 0.04s CPU 0.03s WALL ( 48 calls) Parallel routines fft_scatter : 26.41s CPU 14.39s WALL ( 453332 calls) PWSCF : 1m36.55s CPU 1m 1.64s WALL This run was terminated on: 4:40:27 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=