Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:26 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), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 16 5 360 217 45 Max 23 17 6 361 231 49 Sum 817 583 211 12973 7999 1691 bravais-lattice index = 14 lattice parameter (alat) = 6.2111 a.u. unit-cell volume = 177.9966 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 6.211085 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.440124 celldm(5)= -0.440124 celldm(6)= -0.119752 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.119752 0.992804 0.000000 ) a(3) = ( -0.440124 -0.496402 0.748249 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.120620 0.668227 ) b(2) = ( 0.000000 1.007248 0.668227 ) b(3) = ( 0.000000 0.000000 1.336454 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) H 1.00 1.00790 H( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 390 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012346 k( 2) = ( 0.0000000 0.0000000 0.1336454), wk = 0.0024691 k( 3) = ( 0.0000000 0.0000000 0.2672908), wk = 0.0024691 k( 4) = ( 0.0000000 0.0000000 0.4009362), wk = 0.0024691 k( 5) = ( 0.0000000 0.0000000 0.5345816), wk = 0.0024691 k( 6) = ( 0.0000000 0.0000000 -0.6682270), wk = 0.0012346 k( 7) = ( 0.0000000 0.1119165 0.0742474), wk = 0.0024691 k( 8) = ( 0.0000000 0.1119165 0.2078929), wk = 0.0024691 k( 9) = ( 0.0000000 0.1119165 0.3415383), wk = 0.0024691 k( 10) = ( 0.0000000 0.1119165 0.4751837), wk = 0.0024691 k( 11) = ( 0.0000000 0.1119165 0.6088291), wk = 0.0024691 k( 12) = ( 0.0000000 0.1119165 -0.5939796), wk = 0.0024691 k( 13) = ( 0.0000000 0.1119165 -0.4603342), wk = 0.0024691 k( 14) = ( 0.0000000 0.1119165 -0.3266888), wk = 0.0024691 k( 15) = ( 0.0000000 0.1119165 -0.1930434), wk = 0.0024691 k( 16) = ( 0.0000000 0.1119165 -0.0593980), wk = 0.0024691 k( 17) = ( 0.0000000 0.2238330 0.1484949), wk = 0.0024691 k( 18) = ( 0.0000000 0.2238330 0.2821403), wk = 0.0024691 k( 19) = ( 0.0000000 0.2238330 0.4157857), wk = 0.0024691 k( 20) = ( 0.0000000 0.2238330 0.5494311), wk = 0.0024691 k( 21) = ( 0.0000000 0.2238330 0.6830765), wk = 0.0024691 k( 22) = ( 0.0000000 0.2238330 -0.5197321), wk = 0.0024691 k( 23) = ( 0.0000000 0.2238330 -0.3860867), wk = 0.0024691 k( 24) = ( 0.0000000 0.2238330 -0.2524413), wk = 0.0024691 k( 25) = ( 0.0000000 0.2238330 -0.1187959), wk = 0.0024691 k( 26) = ( 0.0000000 0.2238330 0.0148495), wk = 0.0024691 k( 27) = ( 0.0000000 0.3357494 0.2227423), wk = 0.0024691 k( 28) = ( 0.0000000 0.3357494 0.3563877), wk = 0.0024691 k( 29) = ( 0.0000000 0.3357494 0.4900332), wk = 0.0024691 k( 30) = ( 0.0000000 0.3357494 0.6236786), wk = 0.0024691 k( 31) = ( 0.0000000 0.3357494 0.7573240), wk = 0.0024691 k( 32) = ( 0.0000000 0.3357494 -0.4454847), wk = 0.0024691 k( 33) = ( 0.0000000 0.3357494 -0.3118393), wk = 0.0024691 k( 34) = ( 0.0000000 0.3357494 -0.1781939), wk = 0.0024691 k( 35) = ( 0.0000000 0.3357494 -0.0445485), wk = 0.0024691 k( 36) = ( 0.0000000 0.3357494 0.0890969), wk = 0.0024691 k( 37) = ( 0.0000000 0.4476659 0.2969898), wk = 0.0024691 k( 38) = ( 0.0000000 0.4476659 0.4306352), wk = 0.0024691 k( 39) = ( 0.0000000 0.4476659 0.5642806), wk = 0.0024691 k( 40) = ( 0.0000000 0.4476659 0.6979260), wk = 0.0024691 k( 41) = ( 0.0000000 0.4476659 0.8315714), wk = 0.0024691 k( 42) = ( 0.0000000 0.4476659 -0.3712372), wk = 0.0024691 k( 43) = ( 0.0000000 0.4476659 -0.2375918), wk = 0.0024691 k( 44) = ( 0.0000000 0.4476659 -0.1039464), wk = 0.0024691 k( 45) = ( 0.0000000 0.4476659 0.0296990), wk = 0.0024691 k( 46) = ( 0.0000000 0.4476659 0.1633444), wk = 0.0024691 k( 47) = ( 0.1111111 0.0134022 0.0742474), wk = 0.0024691 k( 48) = ( 0.1111111 0.0134022 0.2078929), wk = 0.0024691 k( 49) = ( 0.1111111 0.0134022 0.3415383), wk = 0.0024691 k( 50) = ( 0.1111111 0.0134022 0.4751837), wk = 0.0024691 k( 51) = ( 0.1111111 0.0134022 0.6088291), wk = 0.0024691 k( 52) = ( 0.1111111 0.0134022 -0.5939796), wk = 0.0024691 k( 53) = ( 0.1111111 0.0134022 -0.4603342), wk = 0.0024691 k( 54) = ( 0.1111111 0.0134022 -0.3266888), wk = 0.0024691 k( 55) = ( 0.1111111 0.0134022 -0.1930434), wk = 0.0024691 k( 56) = ( 0.1111111 0.0134022 -0.0593980), wk = 0.0024691 k( 57) = ( 0.1111111 0.1253187 0.1484949), wk = 0.0024691 k( 58) = ( 0.1111111 0.1253187 0.2821403), wk = 0.0024691 k( 59) = ( 0.1111111 0.1253187 0.4157857), wk = 0.0024691 k( 60) = ( 0.1111111 0.1253187 0.5494311), wk = 0.0024691 k( 61) = ( 0.1111111 0.1253187 0.6830765), wk = 0.0024691 k( 62) = ( 0.1111111 0.1253187 -0.5197321), wk = 0.0024691 k( 63) = ( 0.1111111 0.1253187 -0.3860867), wk = 0.0024691 k( 64) = ( 0.1111111 0.1253187 -0.2524413), wk = 0.0024691 k( 65) = ( 0.1111111 0.1253187 -0.1187959), wk = 0.0024691 k( 66) = ( 0.1111111 0.1253187 0.0148495), wk = 0.0024691 k( 67) = ( 0.1111111 0.2372352 0.2227423), wk = 0.0024691 k( 68) = ( 0.1111111 0.2372352 0.3563877), wk = 0.0024691 k( 69) = ( 0.1111111 0.2372352 0.4900332), wk = 0.0024691 k( 70) = ( 0.1111111 0.2372352 0.6236786), wk = 0.0024691 k( 71) = ( 0.1111111 0.2372352 0.7573240), wk = 0.0024691 k( 72) = ( 0.1111111 0.2372352 -0.4454847), wk = 0.0024691 k( 73) = ( 0.1111111 0.2372352 -0.3118393), wk = 0.0024691 k( 74) = ( 0.1111111 0.2372352 -0.1781939), wk = 0.0024691 k( 75) = ( 0.1111111 0.2372352 -0.0445485), wk = 0.0024691 k( 76) = ( 0.1111111 0.2372352 0.0890969), wk = 0.0024691 k( 77) = ( 0.1111111 0.3491517 0.2969898), wk = 0.0024691 k( 78) = ( 0.1111111 0.3491517 0.4306352), wk = 0.0024691 k( 79) = ( 0.1111111 0.3491517 0.5642806), wk = 0.0024691 k( 80) = ( 0.1111111 0.3491517 0.6979260), wk = 0.0024691 k( 81) = ( 0.1111111 0.3491517 0.8315714), wk = 0.0024691 k( 82) = ( 0.1111111 0.3491517 -0.3712372), wk = 0.0024691 k( 83) = ( 0.1111111 0.3491517 -0.2375918), wk = 0.0024691 k( 84) = ( 0.1111111 0.3491517 -0.1039464), wk = 0.0024691 k( 85) = ( 0.1111111 0.3491517 0.0296990), wk = 0.0024691 k( 86) = ( 0.1111111 0.3491517 0.1633444), wk = 0.0024691 k( 87) = ( 0.1111111 0.4610682 0.3712372), wk = 0.0024691 k( 88) = ( 0.1111111 0.4610682 0.5048826), wk = 0.0024691 k( 89) = ( 0.1111111 0.4610682 0.6385281), wk = 0.0024691 k( 90) = ( 0.1111111 0.4610682 0.7721735), wk = 0.0024691 k( 91) = ( 0.1111111 0.4610682 0.9058189), wk = 0.0024691 k( 92) = ( 0.1111111 0.4610682 -0.2969898), wk = 0.0024691 k( 93) = ( 0.1111111 0.4610682 -0.1633444), wk = 0.0024691 k( 94) = ( 0.1111111 0.4610682 -0.0296990), wk = 0.0024691 k( 95) = ( 0.1111111 0.4610682 0.1039464), wk = 0.0024691 k( 96) = ( 0.1111111 0.4610682 0.2375918), wk = 0.0024691 k( 97) = ( 0.1111111 -0.4342637 -0.2227423), wk = 0.0024691 k( 98) = ( 0.1111111 -0.4342637 -0.0890969), wk = 0.0024691 k( 99) = ( 0.1111111 -0.4342637 0.0445485), wk = 0.0024691 k( 100) = ( 0.1111111 -0.4342637 0.1781939), wk = 0.0024691 k( 101) = ( 0.1111111 -0.4342637 0.3118393), wk = 0.0024691 k( 102) = ( 0.1111111 -0.4342637 -0.8909694), wk = 0.0024691 k( 103) = ( 0.1111111 -0.4342637 -0.7573240), wk = 0.0024691 k( 104) = ( 0.1111111 -0.4342637 -0.6236786), wk = 0.0024691 k( 105) = ( 0.1111111 -0.4342637 -0.4900332), wk = 0.0024691 k( 106) = ( 0.1111111 -0.4342637 -0.3563877), wk = 0.0024691 k( 107) = ( 0.1111111 -0.3223472 -0.1484949), wk = 0.0024691 k( 108) = ( 0.1111111 -0.3223472 -0.0148495), wk = 0.0024691 k( 109) = ( 0.1111111 -0.3223472 0.1187959), wk = 0.0024691 k( 110) = ( 0.1111111 -0.3223472 0.2524413), wk = 0.0024691 k( 111) = ( 0.1111111 -0.3223472 0.3860867), wk = 0.0024691 k( 112) = ( 0.1111111 -0.3223472 -0.8167219), wk = 0.0024691 k( 113) = ( 0.1111111 -0.3223472 -0.6830765), wk = 0.0024691 k( 114) = ( 0.1111111 -0.3223472 -0.5494311), wk = 0.0024691 k( 115) = ( 0.1111111 -0.3223472 -0.4157857), wk = 0.0024691 k( 116) = ( 0.1111111 -0.3223472 -0.2821403), wk = 0.0024691 k( 117) = ( 0.1111111 -0.2104307 -0.0742474), wk = 0.0024691 k( 118) = ( 0.1111111 -0.2104307 0.0593980), wk = 0.0024691 k( 119) = ( 0.1111111 -0.2104307 0.1930434), wk = 0.0024691 k( 120) = ( 0.1111111 -0.2104307 0.3266888), wk = 0.0024691 k( 121) = ( 0.1111111 -0.2104307 0.4603342), wk = 0.0024691 k( 122) = ( 0.1111111 -0.2104307 -0.7424745), wk = 0.0024691 k( 123) = ( 0.1111111 -0.2104307 -0.6088291), wk = 0.0024691 k( 124) = ( 0.1111111 -0.2104307 -0.4751837), wk = 0.0024691 k( 125) = ( 0.1111111 -0.2104307 -0.3415383), wk = 0.0024691 k( 126) = ( 0.1111111 -0.2104307 -0.2078929), wk = 0.0024691 k( 127) = ( 0.1111111 -0.0985142 -0.0000000), wk = 0.0024691 k( 128) = ( 0.1111111 -0.0985142 0.1336454), wk = 0.0049383 k( 129) = ( 0.1111111 -0.0985142 0.2672908), wk = 0.0049383 k( 130) = ( 0.1111111 -0.0985142 0.4009362), wk = 0.0049383 k( 131) = ( 0.1111111 -0.0985142 0.5345816), wk = 0.0049383 k( 132) = ( 0.1111111 -0.0985142 -0.6682270), wk = 0.0024691 k( 133) = ( 0.2222222 0.0268045 0.1484949), wk = 0.0024691 k( 134) = ( 0.2222222 0.0268045 0.2821403), wk = 0.0024691 k( 135) = ( 0.2222222 0.0268045 0.4157857), wk = 0.0024691 k( 136) = ( 0.2222222 0.0268045 0.5494311), wk = 0.0024691 k( 137) = ( 0.2222222 0.0268045 0.6830765), wk = 0.0024691 k( 138) = ( 0.2222222 0.0268045 -0.5197321), wk = 0.0024691 k( 139) = ( 0.2222222 0.0268045 -0.3860867), wk = 0.0024691 k( 140) = ( 0.2222222 0.0268045 -0.2524413), wk = 0.0024691 k( 141) = ( 0.2222222 0.0268045 -0.1187959), wk = 0.0024691 k( 142) = ( 0.2222222 0.0268045 0.0148495), wk = 0.0024691 k( 143) = ( 0.2222222 0.1387210 0.2227423), wk = 0.0024691 k( 144) = ( 0.2222222 0.1387210 0.3563877), wk = 0.0024691 k( 145) = ( 0.2222222 0.1387210 0.4900332), wk = 0.0024691 k( 146) = ( 0.2222222 0.1387210 0.6236786), wk = 0.0024691 k( 147) = ( 0.2222222 0.1387210 0.7573240), wk = 0.0024691 k( 148) = ( 0.2222222 0.1387210 -0.4454847), wk = 0.0024691 k( 149) = ( 0.2222222 0.1387210 -0.3118393), wk = 0.0024691 k( 150) = ( 0.2222222 0.1387210 -0.1781939), wk = 0.0024691 k( 151) = ( 0.2222222 0.1387210 -0.0445485), wk = 0.0024691 k( 152) = ( 0.2222222 0.1387210 0.0890969), wk = 0.0024691 k( 153) = ( 0.2222222 0.2506375 0.2969898), wk = 0.0024691 k( 154) = ( 0.2222222 0.2506375 0.4306352), wk = 0.0024691 k( 155) = ( 0.2222222 0.2506375 0.5642806), wk = 0.0024691 k( 156) = ( 0.2222222 0.2506375 0.6979260), wk = 0.0024691 k( 157) = ( 0.2222222 0.2506375 0.8315714), wk = 0.0024691 k( 158) = ( 0.2222222 0.2506375 -0.3712372), wk = 0.0024691 k( 159) = ( 0.2222222 0.2506375 -0.2375918), wk = 0.0024691 k( 160) = ( 0.2222222 0.2506375 -0.1039464), wk = 0.0024691 k( 161) = ( 0.2222222 0.2506375 0.0296990), wk = 0.0024691 k( 162) = ( 0.2222222 0.2506375 0.1633444), wk = 0.0024691 k( 163) = ( 0.2222222 0.3625539 0.3712372), wk = 0.0024691 k( 164) = ( 0.2222222 0.3625539 0.5048826), wk = 0.0024691 k( 165) = ( 0.2222222 0.3625539 0.6385281), wk = 0.0024691 k( 166) = ( 0.2222222 0.3625539 0.7721735), wk = 0.0024691 k( 167) = ( 0.2222222 0.3625539 0.9058189), wk = 0.0024691 k( 168) = ( 0.2222222 0.3625539 -0.2969898), wk = 0.0024691 k( 169) = ( 0.2222222 0.3625539 -0.1633444), wk = 0.0024691 k( 170) = ( 0.2222222 0.3625539 -0.0296990), wk = 0.0024691 k( 171) = ( 0.2222222 0.3625539 0.1039464), wk = 0.0024691 k( 172) = ( 0.2222222 0.3625539 0.2375918), wk = 0.0024691 k( 173) = ( 0.2222222 0.4744704 0.4454847), wk = 0.0024691 k( 174) = ( 0.2222222 0.4744704 0.5791301), wk = 0.0024691 k( 175) = ( 0.2222222 0.4744704 0.7127755), wk = 0.0024691 k( 176) = ( 0.2222222 0.4744704 0.8464209), wk = 0.0024691 k( 177) = ( 0.2222222 0.4744704 0.9800663), wk = 0.0024691 k( 178) = ( 0.2222222 0.4744704 -0.2227423), wk = 0.0024691 k( 179) = ( 0.2222222 0.4744704 -0.0890969), wk = 0.0024691 k( 180) = ( 0.2222222 0.4744704 0.0445485), wk = 0.0024691 k( 181) = ( 0.2222222 0.4744704 0.1781939), wk = 0.0024691 k( 182) = ( 0.2222222 0.4744704 0.3118393), wk = 0.0024691 k( 183) = ( 0.2222222 -0.4208614 -0.1484949), wk = 0.0024691 k( 184) = ( 0.2222222 -0.4208614 -0.0148495), wk = 0.0024691 k( 185) = ( 0.2222222 -0.4208614 0.1187959), wk = 0.0024691 k( 186) = ( 0.2222222 -0.4208614 0.2524413), wk = 0.0024691 k( 187) = ( 0.2222222 -0.4208614 0.3860867), wk = 0.0024691 k( 188) = ( 0.2222222 -0.4208614 -0.8167219), wk = 0.0024691 k( 189) = ( 0.2222222 -0.4208614 -0.6830765), wk = 0.0024691 k( 190) = ( 0.2222222 -0.4208614 -0.5494311), wk = 0.0024691 k( 191) = ( 0.2222222 -0.4208614 -0.4157857), wk = 0.0024691 k( 192) = ( 0.2222222 -0.4208614 -0.2821403), wk = 0.0024691 k( 193) = ( 0.2222222 -0.3089450 -0.0742474), wk = 0.0024691 k( 194) = ( 0.2222222 -0.3089450 0.0593980), wk = 0.0024691 k( 195) = ( 0.2222222 -0.3089450 0.1930434), wk = 0.0024691 k( 196) = ( 0.2222222 -0.3089450 0.3266888), wk = 0.0024691 k( 197) = ( 0.2222222 -0.3089450 0.4603342), wk = 0.0024691 k( 198) = ( 0.2222222 -0.3089450 -0.7424745), wk = 0.0024691 k( 199) = ( 0.2222222 -0.3089450 -0.6088291), wk = 0.0024691 k( 200) = ( 0.2222222 -0.3089450 -0.4751837), wk = 0.0024691 k( 201) = ( 0.2222222 -0.3089450 -0.3415383), wk = 0.0024691 k( 202) = ( 0.2222222 -0.3089450 -0.2078929), wk = 0.0024691 k( 203) = ( 0.2222222 -0.1970285 -0.0000000), wk = 0.0024691 k( 204) = ( 0.2222222 -0.1970285 0.1336454), wk = 0.0049383 k( 205) = ( 0.2222222 -0.1970285 0.2672908), wk = 0.0049383 k( 206) = ( 0.2222222 -0.1970285 0.4009362), wk = 0.0049383 k( 207) = ( 0.2222222 -0.1970285 0.5345816), wk = 0.0049383 k( 208) = ( 0.2222222 -0.1970285 -0.6682270), wk = 0.0024691 k( 209) = ( 0.2222222 -0.0851120 0.0742474), wk = 0.0024691 k( 210) = ( 0.2222222 -0.0851120 0.2078929), wk = 0.0024691 k( 211) = ( 0.2222222 -0.0851120 0.3415383), wk = 0.0024691 k( 212) = ( 0.2222222 -0.0851120 0.4751837), wk = 0.0024691 k( 213) = ( 0.2222222 -0.0851120 0.6088291), wk = 0.0024691 k( 214) = ( 0.2222222 -0.0851120 -0.5939796), wk = 0.0024691 k( 215) = ( 0.2222222 -0.0851120 -0.4603342), wk = 0.0024691 k( 216) = ( 0.2222222 -0.0851120 -0.3266888), wk = 0.0024691 k( 217) = ( 0.2222222 -0.0851120 -0.1930434), wk = 0.0024691 k( 218) = ( 0.2222222 -0.0851120 -0.0593980), wk = 0.0024691 k( 219) = ( 0.3333333 0.0402067 0.2227423), wk = 0.0024691 k( 220) = ( 0.3333333 0.0402067 0.3563877), wk = 0.0024691 k( 221) = ( 0.3333333 0.0402067 0.4900332), wk = 0.0024691 k( 222) = ( 0.3333333 0.0402067 0.6236786), wk = 0.0024691 k( 223) = ( 0.3333333 0.0402067 0.7573240), wk = 0.0024691 k( 224) = ( 0.3333333 0.0402067 -0.4454847), wk = 0.0024691 k( 225) = ( 0.3333333 0.0402067 -0.3118393), wk = 0.0024691 k( 226) = ( 0.3333333 0.0402067 -0.1781939), wk = 0.0024691 k( 227) = ( 0.3333333 0.0402067 -0.0445485), wk = 0.0024691 k( 228) = ( 0.3333333 0.0402067 0.0890969), wk = 0.0024691 k( 229) = ( 0.3333333 0.1521232 0.2969898), wk = 0.0024691 k( 230) = ( 0.3333333 0.1521232 0.4306352), wk = 0.0024691 k( 231) = ( 0.3333333 0.1521232 0.5642806), wk = 0.0024691 k( 232) = ( 0.3333333 0.1521232 0.6979260), wk = 0.0024691 k( 233) = ( 0.3333333 0.1521232 0.8315714), wk = 0.0024691 k( 234) = ( 0.3333333 0.1521232 -0.3712372), wk = 0.0024691 k( 235) = ( 0.3333333 0.1521232 -0.2375918), wk = 0.0024691 k( 236) = ( 0.3333333 0.1521232 -0.1039464), wk = 0.0024691 k( 237) = ( 0.3333333 0.1521232 0.0296990), wk = 0.0024691 k( 238) = ( 0.3333333 0.1521232 0.1633444), wk = 0.0024691 k( 239) = ( 0.3333333 0.2640397 0.3712372), wk = 0.0024691 k( 240) = ( 0.3333333 0.2640397 0.5048826), wk = 0.0024691 k( 241) = ( 0.3333333 0.2640397 0.6385281), wk = 0.0024691 k( 242) = ( 0.3333333 0.2640397 0.7721735), wk = 0.0024691 k( 243) = ( 0.3333333 0.2640397 0.9058189), wk = 0.0024691 k( 244) = ( 0.3333333 0.2640397 -0.2969898), wk = 0.0024691 k( 245) = ( 0.3333333 0.2640397 -0.1633444), wk = 0.0024691 k( 246) = ( 0.3333333 0.2640397 -0.0296990), wk = 0.0024691 k( 247) = ( 0.3333333 0.2640397 0.1039464), wk = 0.0024691 k( 248) = ( 0.3333333 0.2640397 0.2375918), wk = 0.0024691 k( 249) = ( 0.3333333 0.3759562 0.4454847), wk = 0.0024691 k( 250) = ( 0.3333333 0.3759562 0.5791301), wk = 0.0024691 k( 251) = ( 0.3333333 0.3759562 0.7127755), wk = 0.0024691 k( 252) = ( 0.3333333 0.3759562 0.8464209), wk = 0.0024691 k( 253) = ( 0.3333333 0.3759562 0.9800663), wk = 0.0024691 k( 254) = ( 0.3333333 0.3759562 -0.2227423), wk = 0.0024691 k( 255) = ( 0.3333333 0.3759562 -0.0890969), wk = 0.0024691 k( 256) = ( 0.3333333 0.3759562 0.0445485), wk = 0.0024691 k( 257) = ( 0.3333333 0.3759562 0.1781939), wk = 0.0024691 k( 258) = ( 0.3333333 0.3759562 0.3118393), wk = 0.0024691 k( 259) = ( 0.3333333 0.4878727 0.5197321), wk = 0.0024691 k( 260) = ( 0.3333333 0.4878727 0.6533775), wk = 0.0024691 k( 261) = ( 0.3333333 0.4878727 0.7870229), wk = 0.0024691 k( 262) = ( 0.3333333 0.4878727 0.9206684), wk = 0.0024691 k( 263) = ( 0.3333333 0.4878727 1.0543138), wk = 0.0024691 k( 264) = ( 0.3333333 0.4878727 -0.1484949), wk = 0.0024691 k( 265) = ( 0.3333333 0.4878727 -0.0148495), wk = 0.0024691 k( 266) = ( 0.3333333 0.4878727 0.1187959), wk = 0.0024691 k( 267) = ( 0.3333333 0.4878727 0.2524413), wk = 0.0024691 k( 268) = ( 0.3333333 0.4878727 0.3860867), wk = 0.0024691 k( 269) = ( 0.3333333 -0.4074592 -0.0742474), wk = 0.0024691 k( 270) = ( 0.3333333 -0.4074592 0.0593980), wk = 0.0024691 k( 271) = ( 0.3333333 -0.4074592 0.1930434), wk = 0.0024691 k( 272) = ( 0.3333333 -0.4074592 0.3266888), wk = 0.0024691 k( 273) = ( 0.3333333 -0.4074592 0.4603342), wk = 0.0024691 k( 274) = ( 0.3333333 -0.4074592 -0.7424745), wk = 0.0024691 k( 275) = ( 0.3333333 -0.4074592 -0.6088291), wk = 0.0024691 k( 276) = ( 0.3333333 -0.4074592 -0.4751837), wk = 0.0024691 k( 277) = ( 0.3333333 -0.4074592 -0.3415383), wk = 0.0024691 k( 278) = ( 0.3333333 -0.4074592 -0.2078929), wk = 0.0024691 k( 279) = ( 0.3333333 -0.2955427 -0.0000000), wk = 0.0024691 k( 280) = ( 0.3333333 -0.2955427 0.1336454), wk = 0.0049383 k( 281) = ( 0.3333333 -0.2955427 0.2672908), wk = 0.0049383 k( 282) = ( 0.3333333 -0.2955427 0.4009362), wk = 0.0049383 k( 283) = ( 0.3333333 -0.2955427 0.5345816), wk = 0.0049383 k( 284) = ( 0.3333333 -0.2955427 -0.6682270), wk = 0.0024691 k( 285) = ( 0.3333333 -0.1836262 0.0742474), wk = 0.0024691 k( 286) = ( 0.3333333 -0.1836262 0.2078929), wk = 0.0024691 k( 287) = ( 0.3333333 -0.1836262 0.3415383), wk = 0.0024691 k( 288) = ( 0.3333333 -0.1836262 0.4751837), wk = 0.0024691 k( 289) = ( 0.3333333 -0.1836262 0.6088291), wk = 0.0024691 k( 290) = ( 0.3333333 -0.1836262 -0.5939796), wk = 0.0024691 k( 291) = ( 0.3333333 -0.1836262 -0.4603342), wk = 0.0024691 k( 292) = ( 0.3333333 -0.1836262 -0.3266888), wk = 0.0024691 k( 293) = ( 0.3333333 -0.1836262 -0.1930434), wk = 0.0024691 k( 294) = ( 0.3333333 -0.1836262 -0.0593980), wk = 0.0024691 k( 295) = ( 0.3333333 -0.0717097 0.1484949), wk = 0.0024691 k( 296) = ( 0.3333333 -0.0717097 0.2821403), wk = 0.0024691 k( 297) = ( 0.3333333 -0.0717097 0.4157857), wk = 0.0024691 k( 298) = ( 0.3333333 -0.0717097 0.5494311), wk = 0.0024691 k( 299) = ( 0.3333333 -0.0717097 0.6830765), wk = 0.0024691 k( 300) = ( 0.3333333 -0.0717097 -0.5197321), wk = 0.0024691 k( 301) = ( 0.3333333 -0.0717097 -0.3860867), wk = 0.0024691 k( 302) = ( 0.3333333 -0.0717097 -0.2524413), wk = 0.0024691 k( 303) = ( 0.3333333 -0.0717097 -0.1187959), wk = 0.0024691 k( 304) = ( 0.3333333 -0.0717097 0.0148495), wk = 0.0024691 k( 305) = ( 0.4444444 0.0536090 0.2969898), wk = 0.0024691 k( 306) = ( 0.4444444 0.0536090 0.4306352), wk = 0.0024691 k( 307) = ( 0.4444444 0.0536090 0.5642806), wk = 0.0024691 k( 308) = ( 0.4444444 0.0536090 0.6979260), wk = 0.0024691 k( 309) = ( 0.4444444 0.0536090 0.8315714), wk = 0.0024691 k( 310) = ( 0.4444444 0.0536090 -0.3712372), wk = 0.0024691 k( 311) = ( 0.4444444 0.0536090 -0.2375918), wk = 0.0024691 k( 312) = ( 0.4444444 0.0536090 -0.1039464), wk = 0.0024691 k( 313) = ( 0.4444444 0.0536090 0.0296990), wk = 0.0024691 k( 314) = ( 0.4444444 0.0536090 0.1633444), wk = 0.0024691 k( 315) = ( 0.4444444 0.1655255 0.3712372), wk = 0.0024691 k( 316) = ( 0.4444444 0.1655255 0.5048826), wk = 0.0024691 k( 317) = ( 0.4444444 0.1655255 0.6385281), wk = 0.0024691 k( 318) = ( 0.4444444 0.1655255 0.7721735), wk = 0.0024691 k( 319) = ( 0.4444444 0.1655255 0.9058189), wk = 0.0024691 k( 320) = ( 0.4444444 0.1655255 -0.2969898), wk = 0.0024691 k( 321) = ( 0.4444444 0.1655255 -0.1633444), wk = 0.0024691 k( 322) = ( 0.4444444 0.1655255 -0.0296990), wk = 0.0024691 k( 323) = ( 0.4444444 0.1655255 0.1039464), wk = 0.0024691 k( 324) = ( 0.4444444 0.1655255 0.2375918), wk = 0.0024691 k( 325) = ( 0.4444444 0.2774419 0.4454847), wk = 0.0024691 k( 326) = ( 0.4444444 0.2774419 0.5791301), wk = 0.0024691 k( 327) = ( 0.4444444 0.2774419 0.7127755), wk = 0.0024691 k( 328) = ( 0.4444444 0.2774419 0.8464209), wk = 0.0024691 k( 329) = ( 0.4444444 0.2774419 0.9800663), wk = 0.0024691 k( 330) = ( 0.4444444 0.2774419 -0.2227423), wk = 0.0024691 k( 331) = ( 0.4444444 0.2774419 -0.0890969), wk = 0.0024691 k( 332) = ( 0.4444444 0.2774419 0.0445485), wk = 0.0024691 k( 333) = ( 0.4444444 0.2774419 0.1781939), wk = 0.0024691 k( 334) = ( 0.4444444 0.2774419 0.3118393), wk = 0.0024691 k( 335) = ( 0.4444444 0.3893584 0.5197321), wk = 0.0024691 k( 336) = ( 0.4444444 0.3893584 0.6533775), wk = 0.0024691 k( 337) = ( 0.4444444 0.3893584 0.7870229), wk = 0.0024691 k( 338) = ( 0.4444444 0.3893584 0.9206684), wk = 0.0024691 k( 339) = ( 0.4444444 0.3893584 1.0543138), wk = 0.0024691 k( 340) = ( 0.4444444 0.3893584 -0.1484949), wk = 0.0024691 k( 341) = ( 0.4444444 0.3893584 -0.0148495), wk = 0.0024691 k( 342) = ( 0.4444444 0.3893584 0.1187959), wk = 0.0024691 k( 343) = ( 0.4444444 0.3893584 0.2524413), wk = 0.0024691 k( 344) = ( 0.4444444 0.3893584 0.3860867), wk = 0.0024691 k( 345) = ( 0.4444444 0.5012749 0.5939796), wk = 0.0024691 k( 346) = ( 0.4444444 0.5012749 0.7276250), wk = 0.0024691 k( 347) = ( 0.4444444 0.5012749 0.8612704), wk = 0.0024691 k( 348) = ( 0.4444444 0.5012749 0.9949158), wk = 0.0024691 k( 349) = ( 0.4444444 0.5012749 1.1285612), wk = 0.0024691 k( 350) = ( 0.4444444 0.5012749 -0.0742474), wk = 0.0024691 k( 351) = ( 0.4444444 0.5012749 0.0593980), wk = 0.0024691 k( 352) = ( 0.4444444 0.5012749 0.1930434), wk = 0.0024691 k( 353) = ( 0.4444444 0.5012749 0.3266888), wk = 0.0024691 k( 354) = ( 0.4444444 0.5012749 0.4603342), wk = 0.0024691 k( 355) = ( 0.4444444 -0.3940570 -0.0000000), wk = 0.0024691 k( 356) = ( 0.4444444 -0.3940570 0.1336454), wk = 0.0049383 k( 357) = ( 0.4444444 -0.3940570 0.2672908), wk = 0.0049383 k( 358) = ( 0.4444444 -0.3940570 0.4009362), wk = 0.0049383 k( 359) = ( 0.4444444 -0.3940570 0.5345816), wk = 0.0049383 k( 360) = ( 0.4444444 -0.3940570 -0.6682270), wk = 0.0024691 k( 361) = ( 0.4444444 -0.2821405 0.0742474), wk = 0.0024691 k( 362) = ( 0.4444444 -0.2821405 0.2078929), wk = 0.0024691 k( 363) = ( 0.4444444 -0.2821405 0.3415383), wk = 0.0024691 k( 364) = ( 0.4444444 -0.2821405 0.4751837), wk = 0.0024691 k( 365) = ( 0.4444444 -0.2821405 0.6088291), wk = 0.0024691 k( 366) = ( 0.4444444 -0.2821405 -0.5939796), wk = 0.0024691 k( 367) = ( 0.4444444 -0.2821405 -0.4603342), wk = 0.0024691 k( 368) = ( 0.4444444 -0.2821405 -0.3266888), wk = 0.0024691 k( 369) = ( 0.4444444 -0.2821405 -0.1930434), wk = 0.0024691 k( 370) = ( 0.4444444 -0.2821405 -0.0593980), wk = 0.0024691 k( 371) = ( 0.4444444 -0.1702240 0.1484949), wk = 0.0024691 k( 372) = ( 0.4444444 -0.1702240 0.2821403), wk = 0.0024691 k( 373) = ( 0.4444444 -0.1702240 0.4157857), wk = 0.0024691 k( 374) = ( 0.4444444 -0.1702240 0.5494311), wk = 0.0024691 k( 375) = ( 0.4444444 -0.1702240 0.6830765), wk = 0.0024691 k( 376) = ( 0.4444444 -0.1702240 -0.5197321), wk = 0.0024691 k( 377) = ( 0.4444444 -0.1702240 -0.3860867), wk = 0.0024691 k( 378) = ( 0.4444444 -0.1702240 -0.2524413), wk = 0.0024691 k( 379) = ( 0.4444444 -0.1702240 -0.1187959), wk = 0.0024691 k( 380) = ( 0.4444444 -0.1702240 0.0148495), wk = 0.0024691 k( 381) = ( 0.4444444 -0.0583075 0.2227423), wk = 0.0024691 k( 382) = ( 0.4444444 -0.0583075 0.3563877), wk = 0.0024691 k( 383) = ( 0.4444444 -0.0583075 0.4900332), wk = 0.0024691 k( 384) = ( 0.4444444 -0.0583075 0.6236786), wk = 0.0024691 k( 385) = ( 0.4444444 -0.0583075 0.7573240), wk = 0.0024691 k( 386) = ( 0.4444444 -0.0583075 -0.4454847), wk = 0.0024691 k( 387) = ( 0.4444444 -0.0583075 -0.3118393), wk = 0.0024691 k( 388) = ( 0.4444444 -0.0583075 -0.1781939), wk = 0.0024691 k( 389) = ( 0.4444444 -0.0583075 -0.0445485), wk = 0.0024691 k( 390) = ( 0.4444444 -0.0583075 0.0890969), wk = 0.0024691 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012346 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0024691 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0024691 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0024691 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0024691 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0012346 k( 7) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0024691 k( 8) = ( 0.0000000 0.1111111 0.1000000), wk = 0.0024691 k( 9) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0024691 k( 10) = ( 0.0000000 0.1111111 0.3000000), wk = 0.0024691 k( 11) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0024691 k( 12) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0024691 k( 13) = ( 0.0000000 0.1111111 -0.4000000), wk = 0.0024691 k( 14) = ( 0.0000000 0.1111111 -0.3000000), wk = 0.0024691 k( 15) = ( 0.0000000 0.1111111 -0.2000000), wk = 0.0024691 k( 16) = ( 0.0000000 0.1111111 -0.1000000), wk = 0.0024691 k( 17) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0024691 k( 18) = ( 0.0000000 0.2222222 0.1000000), wk = 0.0024691 k( 19) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0024691 k( 20) = ( 0.0000000 0.2222222 0.3000000), wk = 0.0024691 k( 21) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0024691 k( 22) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0024691 k( 23) = ( 0.0000000 0.2222222 -0.4000000), wk = 0.0024691 k( 24) = ( 0.0000000 0.2222222 -0.3000000), wk = 0.0024691 k( 25) = ( 0.0000000 0.2222222 -0.2000000), wk = 0.0024691 k( 26) = ( 0.0000000 0.2222222 -0.1000000), wk = 0.0024691 k( 27) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0024691 k( 28) = ( 0.0000000 0.3333333 0.1000000), wk = 0.0024691 k( 29) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0024691 k( 30) = ( 0.0000000 0.3333333 0.3000000), wk = 0.0024691 k( 31) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0024691 k( 32) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0024691 k( 33) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0024691 k( 34) = ( 0.0000000 0.3333333 -0.3000000), wk = 0.0024691 k( 35) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0024691 k( 36) = ( 0.0000000 0.3333333 -0.1000000), wk = 0.0024691 k( 37) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0024691 k( 38) = ( 0.0000000 0.4444444 0.1000000), wk = 0.0024691 k( 39) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0024691 k( 40) = ( 0.0000000 0.4444444 0.3000000), wk = 0.0024691 k( 41) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0024691 k( 42) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0024691 k( 43) = ( 0.0000000 0.4444444 -0.4000000), wk = 0.0024691 k( 44) = ( 0.0000000 0.4444444 -0.3000000), wk = 0.0024691 k( 45) = ( 0.0000000 0.4444444 -0.2000000), wk = 0.0024691 k( 46) = ( 0.0000000 0.4444444 -0.1000000), wk = 0.0024691 k( 47) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0024691 k( 48) = ( 0.1111111 -0.0000000 0.1000000), wk = 0.0024691 k( 49) = ( 0.1111111 -0.0000000 0.2000000), wk = 0.0024691 k( 50) = ( 0.1111111 -0.0000000 0.3000000), wk = 0.0024691 k( 51) = ( 0.1111111 -0.0000000 0.4000000), wk = 0.0024691 k( 52) = ( 0.1111111 -0.0000000 -0.5000000), wk = 0.0024691 k( 53) = ( 0.1111111 -0.0000000 -0.4000000), wk = 0.0024691 k( 54) = ( 0.1111111 -0.0000000 -0.3000000), wk = 0.0024691 k( 55) = ( 0.1111111 -0.0000000 -0.2000000), wk = 0.0024691 k( 56) = ( 0.1111111 -0.0000000 -0.1000000), wk = 0.0024691 k( 57) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0024691 k( 58) = ( 0.1111111 0.1111111 0.1000000), wk = 0.0024691 k( 59) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0024691 k( 60) = ( 0.1111111 0.1111111 0.3000000), wk = 0.0024691 k( 61) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0024691 k( 62) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0024691 k( 63) = ( 0.1111111 0.1111111 -0.4000000), wk = 0.0024691 k( 64) = ( 0.1111111 0.1111111 -0.3000000), wk = 0.0024691 k( 65) = ( 0.1111111 0.1111111 -0.2000000), wk = 0.0024691 k( 66) = ( 0.1111111 0.1111111 -0.1000000), wk = 0.0024691 k( 67) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0024691 k( 68) = ( 0.1111111 0.2222222 0.1000000), wk = 0.0024691 k( 69) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0024691 k( 70) = ( 0.1111111 0.2222222 0.3000000), wk = 0.0024691 k( 71) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0024691 k( 72) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0024691 k( 73) = ( 0.1111111 0.2222222 -0.4000000), wk = 0.0024691 k( 74) = ( 0.1111111 0.2222222 -0.3000000), wk = 0.0024691 k( 75) = ( 0.1111111 0.2222222 -0.2000000), wk = 0.0024691 k( 76) = ( 0.1111111 0.2222222 -0.1000000), wk = 0.0024691 k( 77) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0024691 k( 78) = ( 0.1111111 0.3333333 0.1000000), wk = 0.0024691 k( 79) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0024691 k( 80) = ( 0.1111111 0.3333333 0.3000000), wk = 0.0024691 k( 81) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0024691 k( 82) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0024691 k( 83) = ( 0.1111111 0.3333333 -0.4000000), wk = 0.0024691 k( 84) = ( 0.1111111 0.3333333 -0.3000000), wk = 0.0024691 k( 85) = ( 0.1111111 0.3333333 -0.2000000), wk = 0.0024691 k( 86) = ( 0.1111111 0.3333333 -0.1000000), wk = 0.0024691 k( 87) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0024691 k( 88) = ( 0.1111111 0.4444444 0.1000000), wk = 0.0024691 k( 89) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0024691 k( 90) = ( 0.1111111 0.4444444 0.3000000), wk = 0.0024691 k( 91) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0024691 k( 92) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0024691 k( 93) = ( 0.1111111 0.4444444 -0.4000000), wk = 0.0024691 k( 94) = ( 0.1111111 0.4444444 -0.3000000), wk = 0.0024691 k( 95) = ( 0.1111111 0.4444444 -0.2000000), wk = 0.0024691 k( 96) = ( 0.1111111 0.4444444 -0.1000000), wk = 0.0024691 k( 97) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0024691 k( 98) = ( 0.1111111 -0.4444444 0.1000000), wk = 0.0024691 k( 99) = ( 0.1111111 -0.4444444 0.2000000), wk = 0.0024691 k( 100) = ( 0.1111111 -0.4444444 0.3000000), wk = 0.0024691 k( 101) = ( 0.1111111 -0.4444444 0.4000000), wk = 0.0024691 k( 102) = ( 0.1111111 -0.4444444 -0.5000000), wk = 0.0024691 k( 103) = ( 0.1111111 -0.4444444 -0.4000000), wk = 0.0024691 k( 104) = ( 0.1111111 -0.4444444 -0.3000000), wk = 0.0024691 k( 105) = ( 0.1111111 -0.4444444 -0.2000000), wk = 0.0024691 k( 106) = ( 0.1111111 -0.4444444 -0.1000000), wk = 0.0024691 k( 107) = ( 0.1111111 -0.3333333 0.0000000), wk = 0.0024691 k( 108) = ( 0.1111111 -0.3333333 0.1000000), wk = 0.0024691 k( 109) = ( 0.1111111 -0.3333333 0.2000000), wk = 0.0024691 k( 110) = ( 0.1111111 -0.3333333 0.3000000), wk = 0.0024691 k( 111) = ( 0.1111111 -0.3333333 0.4000000), wk = 0.0024691 k( 112) = ( 0.1111111 -0.3333333 -0.5000000), wk = 0.0024691 k( 113) = ( 0.1111111 -0.3333333 -0.4000000), wk = 0.0024691 k( 114) = ( 0.1111111 -0.3333333 -0.3000000), wk = 0.0024691 k( 115) = ( 0.1111111 -0.3333333 -0.2000000), wk = 0.0024691 k( 116) = ( 0.1111111 -0.3333333 -0.1000000), wk = 0.0024691 k( 117) = ( 0.1111111 -0.2222222 -0.0000000), wk = 0.0024691 k( 118) = ( 0.1111111 -0.2222222 0.1000000), wk = 0.0024691 k( 119) = ( 0.1111111 -0.2222222 0.2000000), wk = 0.0024691 k( 120) = ( 0.1111111 -0.2222222 0.3000000), wk = 0.0024691 k( 121) = ( 0.1111111 -0.2222222 0.4000000), wk = 0.0024691 k( 122) = ( 0.1111111 -0.2222222 -0.5000000), wk = 0.0024691 k( 123) = ( 0.1111111 -0.2222222 -0.4000000), wk = 0.0024691 k( 124) = ( 0.1111111 -0.2222222 -0.3000000), wk = 0.0024691 k( 125) = ( 0.1111111 -0.2222222 -0.2000000), wk = 0.0024691 k( 126) = ( 0.1111111 -0.2222222 -0.1000000), wk = 0.0024691 k( 127) = ( 0.1111111 -0.1111111 -0.0000000), wk = 0.0024691 k( 128) = ( 0.1111111 -0.1111111 0.1000000), wk = 0.0049383 k( 129) = ( 0.1111111 -0.1111111 0.2000000), wk = 0.0049383 k( 130) = ( 0.1111111 -0.1111111 0.3000000), wk = 0.0049383 k( 131) = ( 0.1111111 -0.1111111 0.4000000), wk = 0.0049383 k( 132) = ( 0.1111111 -0.1111111 -0.5000000), wk = 0.0024691 k( 133) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0024691 k( 134) = ( 0.2222222 -0.0000000 0.1000000), wk = 0.0024691 k( 135) = ( 0.2222222 -0.0000000 0.2000000), wk = 0.0024691 k( 136) = ( 0.2222222 -0.0000000 0.3000000), wk = 0.0024691 k( 137) = ( 0.2222222 -0.0000000 0.4000000), wk = 0.0024691 k( 138) = ( 0.2222222 -0.0000000 -0.5000000), wk = 0.0024691 k( 139) = ( 0.2222222 -0.0000000 -0.4000000), wk = 0.0024691 k( 140) = ( 0.2222222 -0.0000000 -0.3000000), wk = 0.0024691 k( 141) = ( 0.2222222 -0.0000000 -0.2000000), wk = 0.0024691 k( 142) = ( 0.2222222 -0.0000000 -0.1000000), wk = 0.0024691 k( 143) = ( 0.2222222 0.1111111 0.0000000), wk = 0.0024691 k( 144) = ( 0.2222222 0.1111111 0.1000000), wk = 0.0024691 k( 145) = ( 0.2222222 0.1111111 0.2000000), wk = 0.0024691 k( 146) = ( 0.2222222 0.1111111 0.3000000), wk = 0.0024691 k( 147) = ( 0.2222222 0.1111111 0.4000000), wk = 0.0024691 k( 148) = ( 0.2222222 0.1111111 -0.5000000), wk = 0.0024691 k( 149) = ( 0.2222222 0.1111111 -0.4000000), wk = 0.0024691 k( 150) = ( 0.2222222 0.1111111 -0.3000000), wk = 0.0024691 k( 151) = ( 0.2222222 0.1111111 -0.2000000), wk = 0.0024691 k( 152) = ( 0.2222222 0.1111111 -0.1000000), wk = 0.0024691 k( 153) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0024691 k( 154) = ( 0.2222222 0.2222222 0.1000000), wk = 0.0024691 k( 155) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0024691 k( 156) = ( 0.2222222 0.2222222 0.3000000), wk = 0.0024691 k( 157) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0024691 k( 158) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0024691 k( 159) = ( 0.2222222 0.2222222 -0.4000000), wk = 0.0024691 k( 160) = ( 0.2222222 0.2222222 -0.3000000), wk = 0.0024691 k( 161) = ( 0.2222222 0.2222222 -0.2000000), wk = 0.0024691 k( 162) = ( 0.2222222 0.2222222 -0.1000000), wk = 0.0024691 k( 163) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0024691 k( 164) = ( 0.2222222 0.3333333 0.1000000), wk = 0.0024691 k( 165) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0024691 k( 166) = ( 0.2222222 0.3333333 0.3000000), wk = 0.0024691 k( 167) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0024691 k( 168) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0024691 k( 169) = ( 0.2222222 0.3333333 -0.4000000), wk = 0.0024691 k( 170) = ( 0.2222222 0.3333333 -0.3000000), wk = 0.0024691 k( 171) = ( 0.2222222 0.3333333 -0.2000000), wk = 0.0024691 k( 172) = ( 0.2222222 0.3333333 -0.1000000), wk = 0.0024691 k( 173) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0024691 k( 174) = ( 0.2222222 0.4444444 0.1000000), wk = 0.0024691 k( 175) = ( 0.2222222 0.4444444 0.2000000), wk = 0.0024691 k( 176) = ( 0.2222222 0.4444444 0.3000000), wk = 0.0024691 k( 177) = ( 0.2222222 0.4444444 0.4000000), wk = 0.0024691 k( 178) = ( 0.2222222 0.4444444 -0.5000000), wk = 0.0024691 k( 179) = ( 0.2222222 0.4444444 -0.4000000), wk = 0.0024691 k( 180) = ( 0.2222222 0.4444444 -0.3000000), wk = 0.0024691 k( 181) = ( 0.2222222 0.4444444 -0.2000000), wk = 0.0024691 k( 182) = ( 0.2222222 0.4444444 -0.1000000), wk = 0.0024691 k( 183) = ( 0.2222222 -0.4444444 -0.0000000), wk = 0.0024691 k( 184) = ( 0.2222222 -0.4444444 0.1000000), wk = 0.0024691 k( 185) = ( 0.2222222 -0.4444444 0.2000000), wk = 0.0024691 k( 186) = ( 0.2222222 -0.4444444 0.3000000), wk = 0.0024691 k( 187) = ( 0.2222222 -0.4444444 0.4000000), wk = 0.0024691 k( 188) = ( 0.2222222 -0.4444444 -0.5000000), wk = 0.0024691 k( 189) = ( 0.2222222 -0.4444444 -0.4000000), wk = 0.0024691 k( 190) = ( 0.2222222 -0.4444444 -0.3000000), wk = 0.0024691 k( 191) = ( 0.2222222 -0.4444444 -0.2000000), wk = 0.0024691 k( 192) = ( 0.2222222 -0.4444444 -0.1000000), wk = 0.0024691 k( 193) = ( 0.2222222 -0.3333333 -0.0000000), wk = 0.0024691 k( 194) = ( 0.2222222 -0.3333333 0.1000000), wk = 0.0024691 k( 195) = ( 0.2222222 -0.3333333 0.2000000), wk = 0.0024691 k( 196) = ( 0.2222222 -0.3333333 0.3000000), wk = 0.0024691 k( 197) = ( 0.2222222 -0.3333333 0.4000000), wk = 0.0024691 k( 198) = ( 0.2222222 -0.3333333 -0.5000000), wk = 0.0024691 k( 199) = ( 0.2222222 -0.3333333 -0.4000000), wk = 0.0024691 k( 200) = ( 0.2222222 -0.3333333 -0.3000000), wk = 0.0024691 k( 201) = ( 0.2222222 -0.3333333 -0.2000000), wk = 0.0024691 k( 202) = ( 0.2222222 -0.3333333 -0.1000000), wk = 0.0024691 k( 203) = ( 0.2222222 -0.2222222 0.0000000), wk = 0.0024691 k( 204) = ( 0.2222222 -0.2222222 0.1000000), wk = 0.0049383 k( 205) = ( 0.2222222 -0.2222222 0.2000000), wk = 0.0049383 k( 206) = ( 0.2222222 -0.2222222 0.3000000), wk = 0.0049383 k( 207) = ( 0.2222222 -0.2222222 0.4000000), wk = 0.0049383 k( 208) = ( 0.2222222 -0.2222222 -0.5000000), wk = 0.0024691 k( 209) = ( 0.2222222 -0.1111111 -0.0000000), wk = 0.0024691 k( 210) = ( 0.2222222 -0.1111111 0.1000000), wk = 0.0024691 k( 211) = ( 0.2222222 -0.1111111 0.2000000), wk = 0.0024691 k( 212) = ( 0.2222222 -0.1111111 0.3000000), wk = 0.0024691 k( 213) = ( 0.2222222 -0.1111111 0.4000000), wk = 0.0024691 k( 214) = ( 0.2222222 -0.1111111 -0.5000000), wk = 0.0024691 k( 215) = ( 0.2222222 -0.1111111 -0.4000000), wk = 0.0024691 k( 216) = ( 0.2222222 -0.1111111 -0.3000000), wk = 0.0024691 k( 217) = ( 0.2222222 -0.1111111 -0.2000000), wk = 0.0024691 k( 218) = ( 0.2222222 -0.1111111 -0.1000000), wk = 0.0024691 k( 219) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0024691 k( 220) = ( 0.3333333 -0.0000000 0.1000000), wk = 0.0024691 k( 221) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0024691 k( 222) = ( 0.3333333 -0.0000000 0.3000000), wk = 0.0024691 k( 223) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0024691 k( 224) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0024691 k( 225) = ( 0.3333333 -0.0000000 -0.4000000), wk = 0.0024691 k( 226) = ( 0.3333333 -0.0000000 -0.3000000), wk = 0.0024691 k( 227) = ( 0.3333333 -0.0000000 -0.2000000), wk = 0.0024691 k( 228) = ( 0.3333333 -0.0000000 -0.1000000), wk = 0.0024691 k( 229) = ( 0.3333333 0.1111111 -0.0000000), wk = 0.0024691 k( 230) = ( 0.3333333 0.1111111 0.1000000), wk = 0.0024691 k( 231) = ( 0.3333333 0.1111111 0.2000000), wk = 0.0024691 k( 232) = ( 0.3333333 0.1111111 0.3000000), wk = 0.0024691 k( 233) = ( 0.3333333 0.1111111 0.4000000), wk = 0.0024691 k( 234) = ( 0.3333333 0.1111111 -0.5000000), wk = 0.0024691 k( 235) = ( 0.3333333 0.1111111 -0.4000000), wk = 0.0024691 k( 236) = ( 0.3333333 0.1111111 -0.3000000), wk = 0.0024691 k( 237) = ( 0.3333333 0.1111111 -0.2000000), wk = 0.0024691 k( 238) = ( 0.3333333 0.1111111 -0.1000000), wk = 0.0024691 k( 239) = ( 0.3333333 0.2222222 0.0000000), wk = 0.0024691 k( 240) = ( 0.3333333 0.2222222 0.1000000), wk = 0.0024691 k( 241) = ( 0.3333333 0.2222222 0.2000000), wk = 0.0024691 k( 242) = ( 0.3333333 0.2222222 0.3000000), wk = 0.0024691 k( 243) = ( 0.3333333 0.2222222 0.4000000), wk = 0.0024691 k( 244) = ( 0.3333333 0.2222222 -0.5000000), wk = 0.0024691 k( 245) = ( 0.3333333 0.2222222 -0.4000000), wk = 0.0024691 k( 246) = ( 0.3333333 0.2222222 -0.3000000), wk = 0.0024691 k( 247) = ( 0.3333333 0.2222222 -0.2000000), wk = 0.0024691 k( 248) = ( 0.3333333 0.2222222 -0.1000000), wk = 0.0024691 k( 249) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024691 k( 250) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0024691 k( 251) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0024691 k( 252) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0024691 k( 253) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0024691 k( 254) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0024691 k( 255) = ( 0.3333333 0.3333333 -0.4000000), wk = 0.0024691 k( 256) = ( 0.3333333 0.3333333 -0.3000000), wk = 0.0024691 k( 257) = ( 0.3333333 0.3333333 -0.2000000), wk = 0.0024691 k( 258) = ( 0.3333333 0.3333333 -0.1000000), wk = 0.0024691 k( 259) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0024691 k( 260) = ( 0.3333333 0.4444444 0.1000000), wk = 0.0024691 k( 261) = ( 0.3333333 0.4444444 0.2000000), wk = 0.0024691 k( 262) = ( 0.3333333 0.4444444 0.3000000), wk = 0.0024691 k( 263) = ( 0.3333333 0.4444444 0.4000000), wk = 0.0024691 k( 264) = ( 0.3333333 0.4444444 -0.5000000), wk = 0.0024691 k( 265) = ( 0.3333333 0.4444444 -0.4000000), wk = 0.0024691 k( 266) = ( 0.3333333 0.4444444 -0.3000000), wk = 0.0024691 k( 267) = ( 0.3333333 0.4444444 -0.2000000), wk = 0.0024691 k( 268) = ( 0.3333333 0.4444444 -0.1000000), wk = 0.0024691 k( 269) = ( 0.3333333 -0.4444444 -0.0000000), wk = 0.0024691 k( 270) = ( 0.3333333 -0.4444444 0.1000000), wk = 0.0024691 k( 271) = ( 0.3333333 -0.4444444 0.2000000), wk = 0.0024691 k( 272) = ( 0.3333333 -0.4444444 0.3000000), wk = 0.0024691 k( 273) = ( 0.3333333 -0.4444444 0.4000000), wk = 0.0024691 k( 274) = ( 0.3333333 -0.4444444 -0.5000000), wk = 0.0024691 k( 275) = ( 0.3333333 -0.4444444 -0.4000000), wk = 0.0024691 k( 276) = ( 0.3333333 -0.4444444 -0.3000000), wk = 0.0024691 k( 277) = ( 0.3333333 -0.4444444 -0.2000000), wk = 0.0024691 k( 278) = ( 0.3333333 -0.4444444 -0.1000000), wk = 0.0024691 k( 279) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0024691 k( 280) = ( 0.3333333 -0.3333333 0.1000000), wk = 0.0049383 k( 281) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0049383 k( 282) = ( 0.3333333 -0.3333333 0.3000000), wk = 0.0049383 k( 283) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0049383 k( 284) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0024691 k( 285) = ( 0.3333333 -0.2222222 -0.0000000), wk = 0.0024691 k( 286) = ( 0.3333333 -0.2222222 0.1000000), wk = 0.0024691 k( 287) = ( 0.3333333 -0.2222222 0.2000000), wk = 0.0024691 k( 288) = ( 0.3333333 -0.2222222 0.3000000), wk = 0.0024691 k( 289) = ( 0.3333333 -0.2222222 0.4000000), wk = 0.0024691 k( 290) = ( 0.3333333 -0.2222222 -0.5000000), wk = 0.0024691 k( 291) = ( 0.3333333 -0.2222222 -0.4000000), wk = 0.0024691 k( 292) = ( 0.3333333 -0.2222222 -0.3000000), wk = 0.0024691 k( 293) = ( 0.3333333 -0.2222222 -0.2000000), wk = 0.0024691 k( 294) = ( 0.3333333 -0.2222222 -0.1000000), wk = 0.0024691 k( 295) = ( 0.3333333 -0.1111111 -0.0000000), wk = 0.0024691 k( 296) = ( 0.3333333 -0.1111111 0.1000000), wk = 0.0024691 k( 297) = ( 0.3333333 -0.1111111 0.2000000), wk = 0.0024691 k( 298) = ( 0.3333333 -0.1111111 0.3000000), wk = 0.0024691 k( 299) = ( 0.3333333 -0.1111111 0.4000000), wk = 0.0024691 k( 300) = ( 0.3333333 -0.1111111 -0.5000000), wk = 0.0024691 k( 301) = ( 0.3333333 -0.1111111 -0.4000000), wk = 0.0024691 k( 302) = ( 0.3333333 -0.1111111 -0.3000000), wk = 0.0024691 k( 303) = ( 0.3333333 -0.1111111 -0.2000000), wk = 0.0024691 k( 304) = ( 0.3333333 -0.1111111 -0.1000000), wk = 0.0024691 k( 305) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0024691 k( 306) = ( 0.4444444 -0.0000000 0.1000000), wk = 0.0024691 k( 307) = ( 0.4444444 -0.0000000 0.2000000), wk = 0.0024691 k( 308) = ( 0.4444444 -0.0000000 0.3000000), wk = 0.0024691 k( 309) = ( 0.4444444 -0.0000000 0.4000000), wk = 0.0024691 k( 310) = ( 0.4444444 -0.0000000 -0.5000000), wk = 0.0024691 k( 311) = ( 0.4444444 -0.0000000 -0.4000000), wk = 0.0024691 k( 312) = ( 0.4444444 -0.0000000 -0.3000000), wk = 0.0024691 k( 313) = ( 0.4444444 -0.0000000 -0.2000000), wk = 0.0024691 k( 314) = ( 0.4444444 -0.0000000 -0.1000000), wk = 0.0024691 k( 315) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0024691 k( 316) = ( 0.4444444 0.1111111 0.1000000), wk = 0.0024691 k( 317) = ( 0.4444444 0.1111111 0.2000000), wk = 0.0024691 k( 318) = ( 0.4444444 0.1111111 0.3000000), wk = 0.0024691 k( 319) = ( 0.4444444 0.1111111 0.4000000), wk = 0.0024691 k( 320) = ( 0.4444444 0.1111111 -0.5000000), wk = 0.0024691 k( 321) = ( 0.4444444 0.1111111 -0.4000000), wk = 0.0024691 k( 322) = ( 0.4444444 0.1111111 -0.3000000), wk = 0.0024691 k( 323) = ( 0.4444444 0.1111111 -0.2000000), wk = 0.0024691 k( 324) = ( 0.4444444 0.1111111 -0.1000000), wk = 0.0024691 k( 325) = ( 0.4444444 0.2222222 0.0000000), wk = 0.0024691 k( 326) = ( 0.4444444 0.2222222 0.1000000), wk = 0.0024691 k( 327) = ( 0.4444444 0.2222222 0.2000000), wk = 0.0024691 k( 328) = ( 0.4444444 0.2222222 0.3000000), wk = 0.0024691 k( 329) = ( 0.4444444 0.2222222 0.4000000), wk = 0.0024691 k( 330) = ( 0.4444444 0.2222222 -0.5000000), wk = 0.0024691 k( 331) = ( 0.4444444 0.2222222 -0.4000000), wk = 0.0024691 k( 332) = ( 0.4444444 0.2222222 -0.3000000), wk = 0.0024691 k( 333) = ( 0.4444444 0.2222222 -0.2000000), wk = 0.0024691 k( 334) = ( 0.4444444 0.2222222 -0.1000000), wk = 0.0024691 k( 335) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0024691 k( 336) = ( 0.4444444 0.3333333 0.1000000), wk = 0.0024691 k( 337) = ( 0.4444444 0.3333333 0.2000000), wk = 0.0024691 k( 338) = ( 0.4444444 0.3333333 0.3000000), wk = 0.0024691 k( 339) = ( 0.4444444 0.3333333 0.4000000), wk = 0.0024691 k( 340) = ( 0.4444444 0.3333333 -0.5000000), wk = 0.0024691 k( 341) = ( 0.4444444 0.3333333 -0.4000000), wk = 0.0024691 k( 342) = ( 0.4444444 0.3333333 -0.3000000), wk = 0.0024691 k( 343) = ( 0.4444444 0.3333333 -0.2000000), wk = 0.0024691 k( 344) = ( 0.4444444 0.3333333 -0.1000000), wk = 0.0024691 k( 345) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0024691 k( 346) = ( 0.4444444 0.4444444 0.1000000), wk = 0.0024691 k( 347) = ( 0.4444444 0.4444444 0.2000000), wk = 0.0024691 k( 348) = ( 0.4444444 0.4444444 0.3000000), wk = 0.0024691 k( 349) = ( 0.4444444 0.4444444 0.4000000), wk = 0.0024691 k( 350) = ( 0.4444444 0.4444444 -0.5000000), wk = 0.0024691 k( 351) = ( 0.4444444 0.4444444 -0.4000000), wk = 0.0024691 k( 352) = ( 0.4444444 0.4444444 -0.3000000), wk = 0.0024691 k( 353) = ( 0.4444444 0.4444444 -0.2000000), wk = 0.0024691 k( 354) = ( 0.4444444 0.4444444 -0.1000000), wk = 0.0024691 k( 355) = ( 0.4444444 -0.4444444 0.0000000), wk = 0.0024691 k( 356) = ( 0.4444444 -0.4444444 0.1000000), wk = 0.0049383 k( 357) = ( 0.4444444 -0.4444444 0.2000000), wk = 0.0049383 k( 358) = ( 0.4444444 -0.4444444 0.3000000), wk = 0.0049383 k( 359) = ( 0.4444444 -0.4444444 0.4000000), wk = 0.0049383 k( 360) = ( 0.4444444 -0.4444444 -0.5000000), wk = 0.0024691 k( 361) = ( 0.4444444 -0.3333333 0.0000000), wk = 0.0024691 k( 362) = ( 0.4444444 -0.3333333 0.1000000), wk = 0.0024691 k( 363) = ( 0.4444444 -0.3333333 0.2000000), wk = 0.0024691 k( 364) = ( 0.4444444 -0.3333333 0.3000000), wk = 0.0024691 k( 365) = ( 0.4444444 -0.3333333 0.4000000), wk = 0.0024691 k( 366) = ( 0.4444444 -0.3333333 -0.5000000), wk = 0.0024691 k( 367) = ( 0.4444444 -0.3333333 -0.4000000), wk = 0.0024691 k( 368) = ( 0.4444444 -0.3333333 -0.3000000), wk = 0.0024691 k( 369) = ( 0.4444444 -0.3333333 -0.2000000), wk = 0.0024691 k( 370) = ( 0.4444444 -0.3333333 -0.1000000), wk = 0.0024691 k( 371) = ( 0.4444444 -0.2222222 0.0000000), wk = 0.0024691 k( 372) = ( 0.4444444 -0.2222222 0.1000000), wk = 0.0024691 k( 373) = ( 0.4444444 -0.2222222 0.2000000), wk = 0.0024691 k( 374) = ( 0.4444444 -0.2222222 0.3000000), wk = 0.0024691 k( 375) = ( 0.4444444 -0.2222222 0.4000000), wk = 0.0024691 k( 376) = ( 0.4444444 -0.2222222 -0.5000000), wk = 0.0024691 k( 377) = ( 0.4444444 -0.2222222 -0.4000000), wk = 0.0024691 k( 378) = ( 0.4444444 -0.2222222 -0.3000000), wk = 0.0024691 k( 379) = ( 0.4444444 -0.2222222 -0.2000000), wk = 0.0024691 k( 380) = ( 0.4444444 -0.2222222 -0.1000000), wk = 0.0024691 k( 381) = ( 0.4444444 -0.1111111 -0.0000000), wk = 0.0024691 k( 382) = ( 0.4444444 -0.1111111 0.1000000), wk = 0.0024691 k( 383) = ( 0.4444444 -0.1111111 0.2000000), wk = 0.0024691 k( 384) = ( 0.4444444 -0.1111111 0.3000000), wk = 0.0024691 k( 385) = ( 0.4444444 -0.1111111 0.4000000), wk = 0.0024691 k( 386) = ( 0.4444444 -0.1111111 -0.5000000), wk = 0.0024691 k( 387) = ( 0.4444444 -0.1111111 -0.4000000), wk = 0.0024691 k( 388) = ( 0.4444444 -0.1111111 -0.3000000), wk = 0.0024691 k( 389) = ( 0.4444444 -0.1111111 -0.2000000), wk = 0.0024691 k( 390) = ( 0.4444444 -0.1111111 -0.1000000), wk = 0.0024691 Dense grid: 12973 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 7999 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 60, 22) NL pseudopotentials 0.02 Mb ( 30, 38) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 361) G-vector shells 0.00 Mb ( 176) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 60, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.03 Mb ( 38, 2, 22) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 13.99817, renormalised to 14.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 22.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.00E-04, avg # of iterations = 1.0 total cpu time spent up to now is 16.3 secs total energy = -127.58234571 Ry Harris-Foulkes estimate = -127.65716421 Ry estimated scf accuracy < 0.12629751 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-04, avg # of iterations = 2.1 total cpu time spent up to now is 23.2 secs total energy = -127.60619921 Ry Harris-Foulkes estimate = -127.60915495 Ry estimated scf accuracy < 0.00424465 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-05, avg # of iterations = 2.7 total cpu time spent up to now is 32.1 secs total energy = -127.60727797 Ry Harris-Foulkes estimate = -127.60729919 Ry estimated scf accuracy < 0.00010291 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-07, avg # of iterations = 2.6 total cpu time spent up to now is 39.6 secs total energy = -127.60729328 Ry Harris-Foulkes estimate = -127.60729278 Ry estimated scf accuracy < 0.00000232 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 2.2 total cpu time spent up to now is 46.5 secs total energy = -127.60729360 Ry Harris-Foulkes estimate = -127.60729360 Ry estimated scf accuracy < 0.00000005 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-10, avg # of iterations = 2.3 total cpu time spent up to now is 54.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 985 PWs) bands (ev): -48.5066 -48.5066 -22.7029 -22.7029 -14.8924 -14.8924 -14.8521 -14.8521 2.5500 2.5500 12.1709 12.1709 13.2997 13.2997 13.4543 13.4543 14.2157 14.2157 15.7551 15.7551 17.0747 17.0747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1336 ( 997 PWs) bands (ev): -48.5028 -48.5028 -22.7194 -22.7194 -14.9420 -14.9420 -14.8777 -14.8777 2.8903 2.8903 10.7100 10.7100 13.6485 13.6485 14.3440 14.3440 15.2269 15.2269 15.3433 15.3433 16.9126 16.9126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2673 ( 1002 PWs) bands (ev): -48.4927 -48.4927 -22.7617 -22.7617 -15.0806 -15.0806 -14.9298 -14.9298 3.8541 3.8541 9.1814 9.1814 13.7807 13.7807 14.5357 14.5357 14.8936 14.8936 17.0930 17.0930 17.9079 17.9079 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 0.4415 0.4415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4009 ( 994 PWs) bands (ev): -48.4802 -48.4802 -22.8132 -22.8132 -15.2462 -15.2462 -14.9893 -14.9893 5.2788 5.2788 8.0622 8.0622 12.1554 12.1554 15.6168 15.6168 15.9493 15.9493 17.6386 17.6386 20.6665 20.6665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5346 ( 992 PWs) bands (ev): -48.4701 -48.4701 -22.8548 -22.8548 -15.3738 -15.3738 -15.0366 -15.0366 6.8893 6.8893 7.3842 7.3842 10.6583 10.6583 16.8271 16.8271 17.6325 17.6325 18.0423 18.0423 21.0881 21.0881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6682 ( 986 PWs) bands (ev): -48.4662 -48.4662 -22.8704 -22.8704 -15.4212 -15.4212 -15.0543 -15.0543 7.1573 7.1573 7.9415 7.9415 9.7246 9.7246 17.7579 17.7579 18.0188 18.0188 19.1815 19.1815 19.8515 20.9899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1119 0.0742 ( 999 PWs) bands (ev): -48.5027 -48.5027 -22.7196 -22.7196 -14.9426 -14.9426 -14.8767 -14.8767 2.8833 2.8833 10.7464 10.7464 13.4961 13.4961 14.0107 14.0107 15.4547 15.4547 15.7705 15.7705 16.8634 16.8634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1119 0.2079 ( 993 PWs) bands (ev): -48.4955 -48.4955 -22.7497 -22.7497 -15.0464 -15.0464 -14.9096 -14.9096 3.5500 3.5500 9.5727 9.5727 13.7600 13.7600 14.4905 14.4905 15.0777 15.0777 16.7601 16.7601 17.4069 17.4069 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 0.7837 0.7837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1119 0.3415 ( 999 PWs) bands (ev): -48.4842 -48.4842 -22.7966 -22.7966 -15.1924 -15.1924 -14.9708 -14.9708 4.7364 4.7364 8.4571 8.4571 12.8350 12.8350 15.0554 15.0554 15.5387 15.5387 17.4637 17.4637 19.7209 19.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1119 0.4752 ( 992 PWs) bands (ev): -48.4731 -48.4731 -22.8417 -22.8417 -15.3255 -15.3255 -15.0323 -15.0323 6.2249 6.2249 7.6764 7.6764 11.3732 11.3732 16.0568 16.0568 16.8532 16.8532 18.0159 18.0159 20.9206 20.9206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1119 0.6088 ( 998 PWs) bands (ev): -48.4666 -48.4666 -22.8687 -22.8687 -15.4016 -15.4016 -15.0691 -15.0691 7.2373 7.2373 7.6409 7.6409 10.1726 10.1726 17.0827 17.0827 17.8685 17.8685 18.5729 18.5729 19.7916 19.7916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1119-0.5940 ( 998 PWs) bands (ev): -48.4670 -48.4670 -22.8670 -22.8670 -15.3969 -15.3969 -15.0668 -15.0668 7.2420 7.2420 7.5432 7.5432 10.2745 10.2745 16.9929 16.9929 17.8713 17.8713 18.4146 18.4146 19.9144 19.9144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1119-0.4603 ( 993 PWs) bands (ev): -48.4742 -48.4742 -22.8374 -22.8374 -15.3128 -15.3128 -15.0263 -15.0263 6.0549 6.0549 7.7435 7.7435 11.5290 11.5290 15.9357 15.9357 16.6859 16.6859 17.9785 17.9785 21.0622 21.0622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1119-0.3267 ( 1000 PWs) bands (ev): -48.4855 -48.4855 -22.7912 -22.7912 -15.1758 -15.1758 -14.9635 -14.9635 4.5846 4.5846 8.5666 8.5666 12.9962 12.9962 14.9603 14.9603 15.4291 15.4291 17.3853 17.3853 19.4438 19.4438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1119-0.1930 ( 994 PWs) bands (ev): -48.4965 -48.4965 -22.7452 -22.7452 -15.0318 -15.0318 -14.9042 -14.9042 3.4474 3.4474 9.7101 9.7101 13.7449 13.7449 14.4538 14.4538 15.1389 15.1389 16.6681 16.6681 17.2161 17.2161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9166 0.9166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1119-0.0594 ( 1000 PWs) bands (ev): -48.5031 -48.5031 -22.7179 -22.7179 -14.9361 -14.9361 -14.8754 -14.8754 2.8471 2.8471 10.8424 10.8424 13.4827 13.4827 13.9465 13.9465 15.3946 15.3946 15.7629 15.7629 16.8855 16.8855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2238 0.1485 ( 991 PWs) bands (ev): -48.4926 -48.4926 -22.7605 -22.7605 -15.0940 -15.0940 -14.9075 -14.9075 3.7632 3.7632 9.2977 9.2977 13.5578 13.5578 14.4686 14.4686 15.9018 15.9018 16.4402 16.4402 17.9595 17.9595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2238 0.2821 ( 995 PWs) bands (ev): -48.4845 -48.4845 -22.7945 -22.7945 -15.2025 -15.2025 -14.9474 -14.9474 4.5660 4.5660 8.6574 8.6574 13.2670 13.2670 14.5735 14.5735 15.9286 15.9286 17.1778 17.1778 19.2021 19.2021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2238 0.4158 ( 996 PWs) bands (ev): -48.4750 -48.4750 -22.8336 -22.8336 -15.3026 -15.3026 -15.0187 -15.0187 5.7001 5.7001 8.0611 8.0611 12.1724 12.1724 15.0670 15.0670 16.7805 16.7805 17.9479 17.9479 20.3744 20.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2238 0.5494 ( 1002 PWs) bands (ev): -48.4676 -48.4676 -22.8632 -22.8632 -15.3664 -15.3664 -15.0848 -15.0848 6.8409 6.8409 7.7036 7.7036 11.0752 11.0752 15.9367 15.9367 17.6099 17.6099 17.9388 17.9388 19.6345 19.6345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2238 0.6831 ( 1010 PWs) bands (ev): -48.4653 -48.4653 -22.8727 -22.8727 -15.3845 -15.3845 -15.1075 -15.1075 7.2412 7.2412 7.6934 7.6934 10.6319 10.6319 16.3770 16.3770 17.5926 17.5926 17.8831 17.8831 19.6925 19.6925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2238-0.5197 ( 1001 PWs) bands (ev): -48.4689 -48.4689 -22.8581 -22.8581 -15.3561 -15.3561 -15.0727 -15.0727 6.6176 6.6176 7.7534 7.7534 11.2881 11.2881 15.7367 15.7367 17.5925 17.5925 17.8755 17.8755 19.7542 19.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2238-0.3861 ( 994 PWs) bands (ev): -48.4770 -48.4770 -22.8252 -22.8252 -15.2829 -15.2829 -15.0018 -15.0018 5.4315 5.4315 8.1786 8.1786 12.4424 12.4424 14.9103 14.9103 16.5398 16.5398 17.8512 17.8512 20.3025 20.3025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2238-0.2524 ( 994 PWs) bands (ev): -48.4866 -48.4866 -22.7860 -22.7860 -15.1777 -15.1777 -14.9348 -14.9348 4.3521 4.3521 8.8051 8.8051 13.4095 13.4095 14.5485 14.5485 15.8556 15.8556 16.9506 16.9506 18.8864 18.8864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2238-0.1188 ( 993 PWs) bands (ev): -48.4939 -48.4939 -22.7552 -22.7552 -15.0734 -15.0734 -14.9047 -14.9047 3.6467 3.6467 9.4146 9.4146 13.5653 13.5653 14.4040 14.4040 15.8586 15.8586 16.4888 16.4888 17.7571 17.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2238 0.0148 ( 996 PWs) bands (ev): -48.4962 -48.4962 -22.7455 -22.7455 -15.0309 -15.0309 -14.9045 -14.9045 3.4393 3.4393 9.6442 9.6442 13.6128 13.6128 14.1838 14.1838 15.7132 15.7132 16.7547 16.7547 17.3532 17.3532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3357 0.2227 ( 997 PWs) bands (ev): -48.4812 -48.4812 -22.8077 -22.8077 -15.2622 -15.2622 -14.9379 -14.9379 4.7875 4.7875 8.5148 8.5148 13.2959 13.2959 14.5876 14.5876 16.7393 16.7393 17.1320 17.1320 18.6057 18.6057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3357 0.3564 ( 1000 PWs) bands (ev): -48.4751 -48.4751 -22.8330 -22.8330 -15.3316 -15.3316 -14.9774 -14.9774 5.3868 5.3868 8.3624 8.3624 12.8683 12.8683 14.4575 14.4575 17.2252 17.2252 17.9296 17.9296 19.2139 19.2139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3357 0.4900 ( 1004 PWs) bands (ev): -48.4694 -48.4694 -22.8557 -22.8557 -15.3638 -15.3638 -15.0494 -15.0494 6.1748 6.1748 8.0711 8.0711 12.0280 12.0280 14.9324 14.9324 17.6153 17.6153 18.0801 18.0801 19.5107 19.5107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3357 0.6237 ( 1003 PWs) bands (ev): -48.4662 -48.4662 -22.8676 -22.8676 -15.3649 -15.3649 -15.1061 -15.1061 6.9390 6.9390 7.6332 7.6332 11.4900 11.4900 15.7035 15.7035 17.0751 17.0751 17.5897 17.5897 20.3428 20.3428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3357 0.7573 ( 1004 PWs) bands (ev): -48.4669 -48.4669 -22.8652 -22.8652 -15.3660 -15.3660 -15.0929 -15.0929 6.7138 6.7138 7.7859 7.7859 11.6055 11.6055 15.4673 15.4673 17.2092 17.2092 17.8364 17.8364 19.9063 19.9063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3357-0.4455 ( 1005 PWs) bands (ev): -48.4711 -48.4711 -22.8491 -22.8491 -15.3577 -15.3577 -15.0242 -15.0242 5.9000 5.9000 8.1859 8.1859 12.3050 12.3050 14.7115 14.7115 17.7071 17.7071 17.9654 17.9654 19.7064 19.7064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3357-0.3118 ( 999 PWs) bands (ev): -48.4772 -48.4772 -22.8244 -22.8244 -15.3119 -15.3119 -14.9592 -14.9592 5.1604 5.1604 8.4267 8.4267 13.0839 13.0839 14.4503 14.4503 17.0154 17.0154 17.7033 17.7033 18.8819 18.8819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3357-0.1782 ( 998 PWs) bands (ev): -48.4829 -48.4829 -22.8004 -22.8004 -15.2349 -15.2349 -14.9352 -14.9352 4.6454 4.6454 8.5417 8.5417 13.3345 13.3345 14.6413 14.6413 16.4898 16.4898 17.0777 17.0777 18.6502 18.6502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3357-0.0445 ( 997 PWs) bands (ev): -48.4860 -48.4860 -22.7869 -22.7869 -15.1701 -15.1701 -14.9457 -14.9457 4.4072 4.4072 8.5770 8.5770 13.3771 13.3771 14.7044 14.7044 15.7814 15.7814 17.2188 17.2188 19.2344 19.2344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3357 0.0891 ( 994 PWs) bands (ev): -48.4854 -48.4854 -22.7896 -22.7896 -15.1858 -15.1858 -14.9412 -14.9412 4.4549 4.4549 8.5711 8.5711 13.3700 13.3700 14.6864 14.6864 15.9536 15.9536 17.1805 17.1805 19.0356 19.0356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4477 0.2970 ( 1005 PWs) bands (ev): -48.4737 -48.4737 -22.8387 -22.8387 -15.3679 -15.3679 -14.9572 -14.9572 5.3552 5.3552 8.4587 8.4587 13.0643 13.0643 14.4707 14.4707 17.4984 17.4984 18.1461 18.1461 18.4510 18.4510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4477 0.4306 ( 1001 PWs) bands (ev): -48.4716 -48.4716 -22.8470 -22.8470 -15.3774 -15.3774 -14.9874 -14.9874 5.6354 5.6354 8.3498 8.3498 12.7928 12.7928 14.4437 14.4437 17.5919 17.5919 18.5252 18.5252 19.1869 19.1869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4477 0.5643 ( 1005 PWs) bands (ev): -48.4700 -48.4700 -22.8523 -22.8523 -15.3533 -15.3533 -15.0446 -15.0446 6.1646 6.1646 7.8446 7.8446 12.3324 12.3324 14.9648 14.9648 16.8248 16.8248 18.8592 18.8592 19.6245 19.6245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4477 0.6979 ( 1003 PWs) bands (ev): -48.4696 -48.4696 -22.8534 -22.8534 -15.3410 -15.3410 -15.0652 -15.0652 6.4164 6.4164 7.5860 7.5860 12.2017 12.2017 15.3682 15.3682 16.3163 16.3163 18.7308 18.7308 20.1191 20.1191 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4477 0.8316 ( 1005 PWs) bands (ev): -48.4706 -48.4706 -22.8505 -22.8505 -15.3663 -15.3663 -15.0190 -15.0190 5.9125 5.9125 8.0978 8.0978 12.5206 12.5206 14.6670 14.6670 17.2495 17.2495 18.8913 18.8913 19.3550 19.3551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4477-0.3712 ( 1006 PWs) bands (ev): -48.4725 -48.4725 -22.8437 -22.8437 -15.3785 -15.3785 -14.9685 -14.9685 5.4724 5.4724 8.4580 8.4580 12.9650 12.9650 14.4079 14.4079 17.6350 17.6350 18.2711 18.2711 18.7440 18.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4477-0.2376 ( 1005 PWs) bands (ev): -48.4747 -48.4747 -22.8346 -22.8346 -15.3505 -15.3505 -14.9593 -14.9593 5.3287 5.3287 8.3641 8.3641 13.0654 13.0654 14.5266 14.5266 17.2765 17.2765 18.2073 18.2073 18.4835 18.4835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4477-0.1039 ( 997 PWs) bands (ev): -48.4762 -48.4762 -22.8270 -22.8270 -15.2976 -15.2976 -14.9889 -14.9889 5.4153 5.4153 8.0188 8.0188 12.9180 12.9180 14.8370 14.8370 16.2796 16.2796 18.4017 18.4017 19.8187 19.8187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4477 0.0297 ( 992 PWs) bands (ev): -48.4766 -48.4766 -22.8250 -22.8250 -15.2778 -15.2778 -15.0034 -15.0034 5.4676 5.4676 7.8949 7.8949 12.8491 12.8491 15.2202 15.2202 15.6889 15.6889 18.5049 18.5049 20.7220 20.7220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4477 0.1633 ( 999 PWs) bands (ev): -48.4756 -48.4756 -22.8299 -22.8299 -15.3213 -15.3213 -14.9733 -14.9733 5.3618 5.3618 8.1749 8.1749 12.9973 12.9973 14.6414 14.6414 16.7729 16.7729 18.2886 18.2886 19.1088 19.1088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0134 0.0742 ( 999 PWs) bands (ev): -48.5027 -48.5027 -22.7196 -22.7196 -14.9426 -14.9426 -14.8767 -14.8767 2.8833 2.8833 10.7464 10.7464 13.4961 13.4961 14.0107 14.0107 15.4547 15.4547 15.7705 15.7705 16.8634 16.8634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0134 0.2079 ( 993 PWs) bands (ev): -48.4955 -48.4955 -22.7497 -22.7497 -15.0464 -15.0464 -14.9096 -14.9096 3.5500 3.5500 9.5727 9.5727 13.7600 13.7600 14.4905 14.4905 15.0777 15.0777 16.7601 16.7601 17.4069 17.4069 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 0.7837 0.7837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0134 0.3415 ( 999 PWs) bands (ev): -48.4842 -48.4842 -22.7966 -22.7966 -15.1924 -15.1924 -14.9708 -14.9708 4.7364 4.7364 8.4571 8.4571 12.8350 12.8350 15.0554 15.0554 15.5387 15.5387 17.4637 17.4637 19.7209 19.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0134 0.4752 ( 992 PWs) bands (ev): -48.4731 -48.4731 -22.8417 -22.8417 -15.3255 -15.3255 -15.0323 -15.0323 6.2249 6.2249 7.6764 7.6764 11.3732 11.3732 16.0568 16.0568 16.8532 16.8532 18.0159 18.0159 20.9206 20.9206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0134 0.6088 ( 998 PWs) bands (ev): -48.4666 -48.4666 -22.8687 -22.8687 -15.4016 -15.4016 -15.0691 -15.0691 7.2373 7.2373 7.6409 7.6409 10.1726 10.1726 17.0827 17.0827 17.8685 17.8685 18.5729 18.5729 19.7916 19.7916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0134-0.5940 ( 998 PWs) bands (ev): -48.4670 -48.4670 -22.8670 -22.8670 -15.3969 -15.3969 -15.0668 -15.0668 7.2420 7.2420 7.5432 7.5432 10.2745 10.2745 16.9929 16.9929 17.8713 17.8713 18.4146 18.4146 19.9144 19.9144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0134-0.4603 ( 993 PWs) bands (ev): -48.4742 -48.4742 -22.8374 -22.8374 -15.3128 -15.3128 -15.0263 -15.0263 6.0549 6.0549 7.7435 7.7435 11.5290 11.5290 15.9357 15.9357 16.6859 16.6859 17.9785 17.9785 21.0622 21.0622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0134-0.3267 ( 1000 PWs) bands (ev): -48.4855 -48.4855 -22.7912 -22.7912 -15.1758 -15.1758 -14.9635 -14.9635 4.5846 4.5846 8.5666 8.5666 12.9962 12.9962 14.9603 14.9603 15.4291 15.4291 17.3853 17.3853 19.4438 19.4438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0134-0.1930 ( 994 PWs) bands (ev): -48.4965 -48.4965 -22.7452 -22.7452 -15.0318 -15.0318 -14.9042 -14.9042 3.4474 3.4474 9.7101 9.7101 13.7449 13.7449 14.4538 14.4538 15.1389 15.1389 16.6681 16.6681 17.2161 17.2161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9166 0.9166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0134-0.0594 ( 1000 PWs) bands (ev): -48.5031 -48.5031 -22.7179 -22.7179 -14.9361 -14.9361 -14.8754 -14.8754 2.8471 2.8471 10.8424 10.8424 13.4827 13.4827 13.9465 13.9465 15.3946 15.3946 15.7629 15.7629 16.8855 16.8855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1253 0.1485 ( 996 PWs) bands (ev): -48.4963 -48.4963 -22.7453 -22.7453 -15.0304 -15.0304 -14.9043 -14.9043 3.4360 3.4360 9.6484 9.6484 13.6136 13.6136 14.1792 14.1792 15.7101 15.7101 16.7613 16.7613 17.3460 17.3460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1253 0.2821 ( 994 PWs) bands (ev): -48.4873 -48.4873 -22.7831 -22.7831 -15.1583 -15.1583 -14.9444 -14.9444 4.3644 4.3644 8.6763 8.6763 13.2305 13.2305 14.9588 14.9588 15.4023 15.4023 17.3697 17.3697 19.0231 19.0231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1253 0.4158 ( 997 PWs) bands (ev): -48.4768 -48.4768 -22.8270 -22.8270 -15.2811 -15.2811 -15.0143 -15.0143 5.6933 5.6933 7.8730 7.8730 12.0450 12.0450 15.7998 15.7998 16.0762 16.0762 18.2391 18.2391 21.1066 21.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1253 0.5494 ( 993 PWs) bands (ev): -48.4688 -48.4688 -22.8600 -22.8600 -15.3647 -15.3647 -15.0749 -15.0749 7.0859 7.0859 7.4163 7.4163 10.8280 10.8280 16.7603 16.7603 17.1650 17.1650 18.7696 18.7696 19.7144 19.7144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1253 0.6831 ( 1004 PWs) bands (ev): -48.4662 -48.4662 -22.8707 -22.8707 -15.3899 -15.3899 -15.0950 -15.0950 7.2055 7.2055 7.8393 7.8393 10.2570 10.2570 17.2081 17.2081 17.8211 17.8211 18.6269 18.6269 19.3892 19.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1253-0.5197 ( 991 PWs) bands (ev): -48.4701 -48.4701 -22.8543 -22.8543 -15.3506 -15.3506 -15.0641 -15.0641 6.8112 6.8112 7.4711 7.4711 11.0768 11.0768 16.5548 16.5548 16.9133 16.9133 18.7285 18.7285 19.9884 19.9884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1253-0.3861 ( 995 PWs) bands (ev): -48.4791 -48.4791 -22.8176 -22.8176 -15.2561 -15.2561 -14.9982 -14.9982 5.3755 5.3755 8.0271 8.0271 12.3320 12.3320 15.5991 15.5991 15.8684 15.8684 18.0481 18.0481 20.6762 20.6762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1253-0.2524 ( 996 PWs) bands (ev): -48.4896 -48.4896 -22.7736 -22.7736 -15.1290 -15.1290 -14.9316 -14.9316 4.1163 4.1163 8.8866 8.8866 13.4064 13.4064 14.7825 14.7825 15.3885 15.3885 17.1961 17.1961 18.5854 18.5854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1253-0.1188 ( 996 PWs) bands (ev): -48.4976 -48.4976 -22.7393 -22.7393 -15.0052 -15.0052 -14.9028 -14.9028 3.3016 3.3016 9.8504 9.8504 13.6001 13.6001 14.0212 14.0212 15.8116 15.8116 16.7078 16.7078 17.1000 17.1000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1253 0.0148 ( 993 PWs) bands (ev): -48.5002 -48.5002 -22.7283 -22.7283 -14.9363 -14.9363 -14.9226 -14.9226 3.0627 3.0627 10.2909 10.2909 13.4979 13.4979 13.7079 13.7079 15.9312 15.9312 16.6613 16.6613 16.7221 16.7221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2372 0.2227 ( 996 PWs) bands (ev): -48.4856 -48.4856 -22.7885 -22.7885 -15.1798 -15.1798 -14.9427 -14.9427 4.4354 4.4354 8.5738 8.5738 13.3725 13.3725 14.6930 14.6930 15.8854 15.8854 17.1961 17.1961 19.1098 19.1098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2372 0.3564 ( 994 PWs) bands (ev): -48.4778 -48.4778 -22.8222 -22.8222 -15.2768 -15.2768 -14.9946 -14.9946 5.4043 5.4043 8.0551 8.0551 12.6022 12.6022 15.2073 15.2073 16.1258 16.1258 18.2996 18.2996 20.2814 20.2814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2372 0.4900 ( 997 PWs) bands (ev): -48.4704 -48.4704 -22.8529 -22.8529 -15.3372 -15.3372 -15.0728 -15.0728 6.5436 6.5436 7.6805 7.6805 11.6303 11.6303 15.7130 15.7130 16.9628 16.9628 18.8296 18.8296 19.4811 19.4811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2372 0.6237 ( 1009 PWs) bands (ev): -48.4664 -48.4664 -22.8696 -22.8696 -15.3577 -15.3577 -15.1283 -15.1283 7.2043 7.2043 7.7016 7.7016 10.9465 10.9465 16.0646 16.0646 17.5838 17.5838 18.1457 18.1457 19.6210 19.6211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2372 0.7573 ( 1002 PWs) bands (ev): -48.4672 -48.4672 -22.8660 -22.8660 -15.3542 -15.3542 -15.1157 -15.1157 7.1030 7.1030 7.6331 7.6331 11.1079 11.1079 16.0023 16.0023 17.4200 17.4200 18.3377 18.3377 19.4874 19.4874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2372-0.4455 ( 997 PWs) bands (ev): -48.4726 -48.4726 -22.8438 -22.8438 -15.3220 -15.3220 -15.0466 -15.0466 6.1695 6.1695 7.7788 7.7788 11.9462 11.9462 15.5330 15.5330 16.6721 16.6721 18.8255 18.8255 19.8691 19.8691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2372-0.3118 ( 994 PWs) bands (ev): -48.4805 -48.4805 -22.8107 -22.8107 -15.2475 -15.2475 -14.9725 -14.9725 5.0472 5.0472 8.2204 8.2204 12.9051 12.9051 15.0567 15.0567 15.9413 15.9413 17.9396 17.9396 19.8426 19.8426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2372-0.1782 ( 993 PWs) bands (ev): -48.4878 -48.4878 -22.7788 -22.7788 -15.1440 -15.1440 -14.9367 -14.9367 4.1941 4.1941 8.7456 8.7456 13.5276 13.5276 14.4912 14.4912 15.9717 15.9717 16.8601 16.8601 18.8519 18.8519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2372-0.0445 ( 992 PWs) bands (ev): -48.4918 -48.4918 -22.7610 -22.7610 -15.0539 -15.0539 -14.9502 -14.9502 3.7782 3.7782 9.1053 9.1053 13.7430 13.7430 14.0854 14.0854 16.0681 16.0681 16.3447 16.3447 18.4598 18.4598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9267 0.9267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2372 0.0891 ( 995 PWs) bands (ev): -48.4910 -48.4910 -22.7649 -22.7649 -15.0779 -15.0779 -14.9424 -14.9424 3.8627 3.8627 9.0241 9.0241 13.7102 13.7102 14.1658 14.1658 16.1089 16.1089 16.3958 16.3958 18.5349 18.5349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9929 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3492 0.2970 ( 996 PWs) bands (ev): -48.4758 -48.4758 -22.8290 -22.8290 -15.3151 -15.3151 -14.9770 -14.9770 5.3741 5.3741 8.1343 8.1343 12.9777 12.9777 14.6802 14.6802 16.6525 16.6525 18.3155 18.3155 19.2765 19.2765 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3492 0.4306 ( 996 PWs) bands (ev): -48.4712 -48.4712 -22.8488 -22.8488 -15.3536 -15.3536 -15.0307 -15.0307 6.0269 6.0269 8.0328 8.0328 12.2749 12.2749 15.0128 15.0128 17.2307 17.2307 18.8300 18.8300 19.2625 19.2625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3492 0.5643 ( 1004 PWs) bands (ev): -48.4680 -48.4680 -22.8626 -22.8626 -15.3509 -15.3509 -15.1028 -15.1028 6.7407 6.7407 7.7990 7.7990 11.7108 11.7108 15.3783 15.3783 17.2974 17.2974 18.1686 18.1686 19.5275 19.5275 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3492 0.6979 ( 1006 PWs) bands (ev): -48.4672 -48.4672 -22.8659 -22.8659 -15.3436 -15.3436 -15.1271 -15.1271 7.0261 7.0261 7.6440 7.6440 11.5674 11.5674 15.5006 15.5006 17.1816 17.1816 17.9152 17.9152 20.2288 20.2288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3492 0.8316 ( 997 PWs) bands (ev): -48.4692 -48.4692 -22.8575 -22.8575 -15.3559 -15.3559 -15.0719 -15.0719 6.4320 6.4320 7.9210 7.9210 11.9238 11.9238 15.2184 15.2184 17.4029 17.4029 18.4585 18.4585 19.1857 19.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3492-0.3712 ( 994 PWs) bands (ev): -48.4732 -48.4732 -22.8403 -22.8403 -15.3420 -15.3420 -15.0019 -15.0019 5.7173 5.7173 8.0914 8.0914 12.5886 12.5886 14.8666 14.8666 16.9507 16.9507 18.7175 18.7175 19.6845 19.6845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3492-0.2376 ( 1001 PWs) bands (ev): -48.4778 -48.4778 -22.8202 -22.8202 -15.2854 -15.2854 -14.9681 -14.9681 5.1465 5.1465 8.1510 8.1510 13.2674 13.2674 14.5033 14.5033 16.4799 16.4799 17.8835 17.8835 19.2045 19.2045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3492-0.1039 ( 1001 PWs) bands (ev): -48.4811 -48.4811 -22.8046 -22.8046 -15.2093 -15.2093 -14.9807 -14.9807 4.8126 4.8126 8.1601 8.1601 13.6891 13.6891 14.3292 14.3292 15.8646 15.8646 17.2432 17.2432 19.8603 19.8603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3492 0.0297 ( 1003 PWs) bands (ev): -48.4819 -48.4819 -22.8008 -22.8008 -15.1820 -15.1820 -14.9930 -14.9930 4.7396 4.7396 8.1599 8.1599 13.6668 13.6668 14.5875 14.5875 15.4285 15.4285 17.1753 17.1753 20.2475 20.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3492 0.1633 ( 1002 PWs) bands (ev): -48.4799 -48.4799 -22.8104 -22.8104 -15.2425 -15.2425 -14.9707 -14.9707 4.9293 4.9293 8.1588 8.1588 13.5755 13.5755 14.3081 14.3081 16.2106 16.2106 17.4248 17.4248 19.4801 19.4801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4611 0.3712 ( 1002 PWs) bands (ev): -48.4713 -48.4713 -22.8478 -22.8478 -15.3759 -15.3759 -14.9933 -14.9933 5.6850 5.6850 8.3086 8.3086 12.7402 12.7402 14.4725 14.4725 17.5475 17.5475 18.6013 18.6013 19.3078 19.3078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4611 0.5049 ( 998 PWs) bands (ev): -48.4708 -48.4708 -22.8506 -22.8506 -15.3585 -15.3585 -15.0332 -15.0332 6.0543 6.0543 8.0625 8.0625 12.2422 12.2422 14.9926 14.9926 17.3896 17.3896 18.7245 18.7245 19.1783 19.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4611 0.6385 ( 1000 PWs) bands (ev): -48.4706 -48.4706 -22.8517 -22.8517 -15.3310 -15.3310 -15.0736 -15.0736 6.4756 6.4756 7.6537 7.6537 11.9930 11.9930 15.5286 15.5286 16.5316 16.5316 18.9184 18.9184 19.7519 19.7519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4611 0.7722 ( 999 PWs) bands (ev): -48.4707 -48.4707 -22.8513 -22.8513 -15.3442 -15.3442 -15.0552 -15.0552 6.2684 6.2684 7.8598 7.8598 12.0923 12.0923 15.2394 15.2394 16.9718 16.9718 18.9285 18.9285 19.3022 19.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4611 0.9058 ( 1001 PWs) bands (ev): -48.4711 -48.4711 -22.8493 -22.8493 -15.3723 -15.3723 -15.0073 -15.0073 5.8188 5.8188 8.2506 8.2506 12.4974 12.4974 14.7102 14.7102 17.6467 17.6467 18.5373 18.5373 19.3064 19.3065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4611-0.2970 ( 1008 PWs) bands (ev): -48.4717 -48.4717 -22.8456 -22.8456 -15.3692 -15.3692 -14.9881 -14.9881 5.6007 5.6007 8.2504 8.2504 13.0762 13.0762 14.1271 14.1271 17.3602 17.3602 18.6617 18.6617 19.1717 19.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4611-0.1633 ( 999 PWs) bands (ev): -48.4722 -48.4722 -22.8408 -22.8408 -15.3296 -15.3296 -15.0117 -15.0117 5.6654 5.6654 7.8787 7.8787 13.3125 13.3125 13.9825 13.9825 16.7356 16.7356 18.4414 18.4414 20.0825 20.0826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4611-0.0297 ( 1001 PWs) bands (ev): -48.4725 -48.4725 -22.8382 -22.8382 -15.2901 -15.2901 -15.0452 -15.0452 5.8245 5.8245 7.5375 7.5375 12.9809 12.9809 14.9306 14.9306 15.6038 15.6038 18.4871 18.4871 21.2961 21.2962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4611 0.1039 ( 1002 PWs) bands (ev): -48.4724 -48.4724 -22.8393 -22.8393 -15.3083 -15.3083 -15.0294 -15.0294 5.7463 5.7463 7.6898 7.6898 13.1216 13.1216 14.3725 14.3725 16.2449 16.2449 18.4494 18.4494 20.7091 20.7092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4611 0.2376 ( 1003 PWs) bands (ev): -48.4719 -48.4719 -22.8434 -22.8434 -15.3550 -15.3550 -14.9940 -14.9940 5.5994 5.5994 8.1140 8.1140 13.3383 13.3383 13.8655 13.8655 17.1680 17.1680 18.5563 18.5563 19.4135 19.4135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4343-0.2227 ( 998 PWs) bands (ev): -48.4744 -48.4744 -22.8358 -22.8358 -15.3371 -15.3371 -14.9845 -14.9845 5.4674 5.4674 8.3373 8.3373 12.7822 12.7822 14.4787 14.4787 17.3087 17.3087 17.9691 17.9691 19.3553 19.3553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4343-0.0891 ( 996 PWs) bands (ev): -48.4767 -48.4767 -22.8266 -22.8266 -15.2894 -15.2894 -15.0009 -15.0009 5.5204 5.5204 8.0296 8.0296 12.5112 12.5112 15.1824 15.1824 16.3096 16.3096 18.3740 18.3740 20.2896 20.2896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4343 0.0445 ( 991 PWs) bands (ev): -48.4771 -48.4771 -22.8251 -22.8251 -15.2791 -15.2791 -15.0064 -15.0064 5.5424 5.5424 7.9619 7.9619 12.4721 12.4721 15.4091 15.4091 16.0081 16.0081 18.4669 18.4669 20.6425 20.6426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4343 0.1782 ( 999 PWs) bands (ev): -48.4753 -48.4753 -22.8322 -22.8322 -15.3207 -15.3207 -14.9880 -14.9880 5.4726 5.4726 8.2363 8.2363 12.6662 12.6662 14.7296 14.7296 16.9778 16.9778 18.0958 18.0958 19.6020 19.6020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4343 0.3118 ( 1003 PWs) bands (ev): -48.4721 -48.4721 -22.8441 -22.8441 -15.3631 -15.3631 -14.9903 -14.9903 5.5323 5.5323 8.4453 8.4453 13.0898 13.0898 13.8945 13.8945 17.6627 17.6627 18.0476 18.0476 19.1719 19.1720 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 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4343-0.8910 ( 1001 PWs) bands (ev): -48.4687 -48.4687 -22.8557 -22.8557 -15.3737 -15.3737 -15.0313 -15.0313 5.8677 5.8677 8.2259 8.2259 12.8896 12.8896 13.8470 13.8470 17.3869 17.3869 18.5580 18.5580 19.8009 19.8009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4343-0.7573 ( 1004 PWs) bands (ev): -48.4664 -48.4664 -22.8631 -22.8631 -15.3562 -15.3562 -15.0864 -15.0864 6.4624 6.4624 7.6104 7.6104 12.2578 12.2578 14.7346 14.7346 16.6690 16.6690 18.9110 18.9110 19.8921 19.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4343-0.6237 ( 1004 PWs) bands (ev): -48.4660 -48.4660 -22.8642 -22.8642 -15.3506 -15.3506 -15.0981 -15.0981 6.6767 6.6767 7.3862 7.3862 12.1603 12.1603 14.9855 14.9855 16.4486 16.4486 18.8274 18.8274 20.1579 20.1579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4343-0.4900 ( 1003 PWs) bands (ev): -48.4678 -48.4678 -22.8588 -22.8588 -15.3697 -15.3697 -15.0504 -15.0504 6.0428 6.0428 8.0516 8.0516 12.6310 12.6310 14.1308 14.1308 17.1701 17.1701 18.7844 18.7844 19.7305 19.7305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4343-0.3564 ( 1003 PWs) bands (ev): -48.4710 -48.4710 -22.8483 -22.8483 -15.3708 -15.3708 -15.0001 -15.0001 5.6111 5.6111 8.4271 8.4271 13.2521 13.2521 13.6096 13.6096 17.6363 17.6363 18.2177 18.2177 19.3125 19.3125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3223-0.1485 ( 996 PWs) bands (ev): -48.4835 -48.4835 -22.7989 -22.7989 -15.2145 -15.2145 -14.9546 -14.9546 4.6795 4.6795 8.5842 8.5842 13.1752 13.1752 14.5977 14.5977 15.9856 15.9856 17.2907 17.2907 19.3661 19.3661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3223-0.0148 ( 992 PWs) bands (ev): -48.4861 -48.4861 -22.7880 -22.7880 -15.1729 -15.1729 -14.9518 -14.9518 4.4980 4.4980 8.5742 8.5742 13.1245 13.1245 15.0403 15.0403 15.4420 15.4420 17.4585 17.4585 19.2521 19.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3223 0.1188 ( 994 PWs) bands (ev): -48.4844 -48.4844 -22.7951 -22.7951 -15.2007 -15.2007 -14.9526 -14.9526 4.6139 4.6139 8.5827 8.5827 13.1506 13.1506 14.7404 14.7404 15.8221 15.8221 17.3303 17.3303 19.3257 19.3257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3223 0.2524 ( 1000 PWs) bands (ev): -48.4789 -48.4789 -22.8169 -22.8169 -15.2699 -15.2699 -14.9741 -14.9741 5.0154 5.0154 8.5585 8.5585 13.3572 13.3572 13.9267 13.9267 16.5123 16.5123 17.4669 17.4669 19.4923 19.4923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3223 0.3861 ( 1002 PWs) bands (ev): -48.4718 -48.4718 -22.8444 -22.8444 -15.3321 -15.3321 -15.0300 -15.0300 5.6558 5.6558 8.3932 8.3932 12.7313 12.7313 14.0017 14.0017 17.0931 17.0931 17.8353 17.8353 19.6361 19.6361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3223-0.8167 ( 1001 PWs) bands (ev): -48.4657 -48.4657 -22.8670 -22.8670 -15.3636 -15.3636 -15.0991 -15.0991 6.4396 6.4396 8.0353 8.0353 11.8068 11.8068 14.7242 14.7242 16.8849 16.8849 18.6160 18.6160 19.6295 19.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3223-0.6831 ( 1006 PWs) bands (ev): -48.4630 -48.4630 -22.8770 -22.8770 -15.3698 -15.3698 -15.1375 -15.1375 7.1307 7.1307 7.5511 7.5511 11.4030 11.4030 14.9590 14.9590 17.2356 17.2356 18.2378 18.2378 20.4823 20.4823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3223-0.5494 ( 1004 PWs) bands (ev): -48.4648 -48.4648 -22.8706 -22.8706 -15.3665 -15.3665 -15.1120 -15.1120 6.6172 6.6172 7.9291 7.9291 11.6636 11.6636 14.8333 14.8333 16.8780 16.8780 18.7622 18.7622 19.5890 19.5890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3223-0.4158 ( 1000 PWs) bands (ev): -48.4702 -48.4702 -22.8501 -22.8501 -15.3420 -15.3420 -15.0455 -15.0455 5.8222 5.8222 8.3309 8.3309 12.4960 12.4960 14.1649 14.1649 17.1506 17.1506 17.8666 17.8666 19.7474 19.7474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3223-0.2821 ( 1002 PWs) bands (ev): -48.4774 -48.4774 -22.8229 -22.8229 -15.2857 -15.2857 -14.9838 -14.9838 5.1395 5.1395 8.5369 8.5369 13.4025 13.4025 13.7369 13.7369 16.6331 16.6331 17.6129 17.6129 19.4915 19.4915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9518 0.9518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2104-0.0742 ( 993 PWs) bands (ev): -48.4943 -48.4943 -22.7543 -22.7543 -15.0611 -15.0611 -14.9160 -14.9160 3.6591 3.6591 9.4366 9.4366 13.7547 13.7547 14.5236 14.5236 15.0412 15.0412 16.8409 16.8409 17.6236 17.6236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8424 0.8424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2104 0.0594 ( 994 PWs) bands (ev): -48.4947 -48.4947 -22.7529 -22.7529 -15.0564 -15.0564 -14.9144 -14.9144 3.6300 3.6300 9.4586 9.4586 13.7641 13.7641 14.5525 14.5525 14.9964 14.9964 16.8728 16.8728 17.5376 17.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7287 0.7287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2104 0.1930 ( 990 PWs) bands (ev): -48.4891 -48.4891 -22.7754 -22.7754 -15.1262 -15.1262 -14.9436 -14.9436 4.1114 4.1114 9.1081 9.1081 13.7631 13.7631 14.1534 14.1534 15.3256 15.3256 16.8433 16.8433 18.7422 18.7422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7427 0.7427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2104 0.3267 ( 999 PWs) bands (ev): -48.4798 -48.4798 -22.8130 -22.8130 -15.2293 -15.2293 -15.0042 -15.0042 5.0123 5.0123 8.5548 8.5548 12.9749 12.9749 14.3634 14.3634 15.6983 15.6983 17.6790 17.6790 20.1736 20.1736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2104 0.4603 ( 997 PWs) bands (ev): -48.4702 -48.4702 -22.8507 -22.8507 -15.3228 -15.3228 -15.0734 -15.0734 6.1405 6.1405 8.0454 8.0454 11.7528 11.7528 15.0311 15.0311 16.6861 16.6861 17.9458 17.9458 20.1341 20.1341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2104-0.7425 ( 1004 PWs) bands (ev): -48.4641 -48.4641 -22.8748 -22.8748 -15.3782 -15.3782 -15.1206 -15.1206 7.1254 7.1254 7.7271 7.7271 10.8612 10.8612 15.1713 15.1713 17.6178 17.6178 18.7417 18.7417 19.7460 19.7460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2104-0.6088 ( 1003 PWs) bands (ev): -48.4637 -48.4637 -22.8761 -22.8761 -15.3812 -15.3812 -15.1233 -15.1233 7.1976 7.1976 7.7051 7.7051 10.8029 10.8029 15.1546 15.1546 17.7227 17.7227 18.8555 18.8555 19.6529 19.6529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2104-0.4752 ( 996 PWs) bands (ev): -48.4693 -48.4693 -22.8542 -22.8542 -15.3312 -15.3312 -15.0803 -15.0803 6.2667 6.2667 7.9993 7.9993 11.6302 11.6302 15.0879 15.0879 16.7998 16.7998 17.9625 17.9625 20.1404 20.1404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2104-0.3415 ( 995 PWs) bands (ev): -48.4787 -48.4787 -22.8174 -22.8174 -15.2407 -15.2407 -15.0119 -15.0119 5.1311 5.1311 8.4922 8.4922 12.8362 12.8362 14.4348 14.4348 15.7852 15.7852 17.7607 17.7607 20.2201 20.2201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2104-0.2079 ( 993 PWs) bands (ev): -48.4882 -48.4882 -22.7791 -22.7791 -15.1369 -15.1369 -14.9491 -14.9491 4.1934 4.1934 9.0519 9.0519 13.7583 13.7583 14.1050 14.1050 15.3404 15.3404 16.9105 16.9105 18.9167 18.9167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8041 0.8041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0985-0.0000 ( 1001 PWs) bands (ev): -48.5019 -48.5019 -22.7232 -22.7232 -14.9534 -14.9534 -14.8832 -14.8832 2.9687 2.9687 10.5222 10.5222 13.7125 13.7125 14.3807 14.3807 15.2204 15.2204 15.5056 15.5056 16.9126 16.9126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0985 0.1336 ( 991 PWs) bands (ev): -48.4984 -48.4984 -22.7376 -22.7376 -14.9991 -14.9991 -14.9040 -14.9040 3.2794 3.2794 10.0262 10.0262 13.7549 13.7549 14.3051 14.3051 15.2108 15.2108 16.4720 16.4720 16.7921 16.7921 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 0.8405 0.8405 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0985 0.2673 ( 992 PWs) bands (ev): -48.4890 -48.4890 -22.7759 -22.7759 -15.1172 -15.1172 -14.9569 -14.9569 4.1574 4.1574 9.0423 9.0423 13.5871 13.5871 14.4873 14.4873 14.9338 14.9338 17.0886 17.0886 18.7884 18.7884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0985 0.4009 ( 1000 PWs) bands (ev): -48.4775 -48.4775 -22.8230 -22.8230 -15.2575 -15.2575 -15.0207 -15.0207 5.4456 5.4456 8.1572 8.1572 12.1790 12.1790 15.3331 15.3331 15.8073 15.8073 17.8161 17.8161 21.0613 21.0613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0985 0.5346 ( 995 PWs) bands (ev): -48.4682 -48.4682 -22.8605 -22.8605 -15.3657 -15.3657 -15.0716 -15.0716 6.8545 6.8545 7.5918 7.5918 10.8542 10.8542 15.9396 15.9396 17.4959 17.4959 17.9944 17.9944 20.4990 20.4990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0985-0.6682 ( 1002 PWs) bands (ev): -48.4646 -48.4646 -22.8750 -22.8750 -15.4062 -15.4062 -15.0910 -15.0910 7.3533 7.3533 7.7191 7.7191 10.1341 10.1341 16.0328 16.0328 18.0840 18.0840 19.0791 19.0791 20.5384 20.5385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0268 0.1485 ( 991 PWs) bands (ev): -48.4926 -48.4926 -22.7605 -22.7605 -15.0940 -15.0940 -14.9075 -14.9075 3.7632 3.7632 9.2977 9.2977 13.5578 13.5578 14.4686 14.4686 15.9018 15.9018 16.4402 16.4402 17.9595 17.9595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0268 0.2821 ( 995 PWs) bands (ev): -48.4845 -48.4845 -22.7945 -22.7945 -15.2025 -15.2025 -14.9474 -14.9474 4.5660 4.5660 8.6574 8.6574 13.2670 13.2670 14.5735 14.5735 15.9286 15.9286 17.1778 17.1778 19.2021 19.2021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0268 0.4158 ( 996 PWs) bands (ev): -48.4750 -48.4750 -22.8336 -22.8336 -15.3026 -15.3026 -15.0187 -15.0187 5.7001 5.7001 8.0611 8.0611 12.1724 12.1724 15.0670 15.0670 16.7805 16.7805 17.9479 17.9479 20.3744 20.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0268 0.5494 ( 1002 PWs) bands (ev): -48.4676 -48.4676 -22.8632 -22.8632 -15.3664 -15.3664 -15.0848 -15.0848 6.8409 6.8409 7.7036 7.7036 11.0752 11.0752 15.9367 15.9367 17.6099 17.6099 17.9388 17.9388 19.6345 19.6345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0268 0.6831 ( 1010 PWs) bands (ev): -48.4653 -48.4653 -22.8727 -22.8727 -15.3845 -15.3845 -15.1075 -15.1075 7.2412 7.2412 7.6934 7.6934 10.6319 10.6319 16.3770 16.3770 17.5926 17.5926 17.8831 17.8831 19.6925 19.6925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0268-0.5197 ( 1001 PWs) bands (ev): -48.4689 -48.4689 -22.8581 -22.8581 -15.3561 -15.3561 -15.0727 -15.0727 6.6176 6.6176 7.7534 7.7534 11.2881 11.2881 15.7367 15.7367 17.5925 17.5925 17.8755 17.8755 19.7542 19.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0268-0.3861 ( 994 PWs) bands (ev): -48.4770 -48.4770 -22.8252 -22.8252 -15.2829 -15.2829 -15.0018 -15.0018 5.4315 5.4315 8.1786 8.1786 12.4424 12.4424 14.9103 14.9103 16.5398 16.5398 17.8512 17.8512 20.3025 20.3025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0268-0.2524 ( 994 PWs) bands (ev): -48.4866 -48.4866 -22.7860 -22.7860 -15.1777 -15.1777 -14.9348 -14.9348 4.3521 4.3521 8.8051 8.8051 13.4095 13.4095 14.5485 14.5485 15.8556 15.8556 16.9506 16.9506 18.8864 18.8864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0268-0.1188 ( 993 PWs) bands (ev): -48.4939 -48.4939 -22.7552 -22.7552 -15.0734 -15.0734 -14.9047 -14.9047 3.6467 3.6467 9.4146 9.4146 13.5653 13.5653 14.4040 14.4040 15.8586 15.8586 16.4888 16.4888 17.7571 17.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0268 0.0148 ( 996 PWs) bands (ev): -48.4962 -48.4962 -22.7455 -22.7455 -15.0309 -15.0309 -14.9045 -14.9045 3.4393 3.4393 9.6442 9.6442 13.6128 13.6128 14.1838 14.1838 15.7132 15.7132 16.7547 16.7547 17.3532 17.3532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1387 0.2227 ( 996 PWs) bands (ev): -48.4856 -48.4856 -22.7885 -22.7885 -15.1798 -15.1798 -14.9427 -14.9427 4.4354 4.4354 8.5738 8.5738 13.3725 13.3725 14.6930 14.6930 15.8854 15.8854 17.1961 17.1961 19.1098 19.1098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1387 0.3564 ( 994 PWs) bands (ev): -48.4778 -48.4778 -22.8222 -22.8222 -15.2768 -15.2768 -14.9946 -14.9946 5.4043 5.4043 8.0551 8.0551 12.6022 12.6022 15.2073 15.2073 16.1258 16.1258 18.2996 18.2996 20.2814 20.2814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1387 0.4900 ( 997 PWs) bands (ev): -48.4704 -48.4704 -22.8529 -22.8529 -15.3372 -15.3372 -15.0728 -15.0728 6.5436 6.5436 7.6805 7.6805 11.6303 11.6303 15.7130 15.7130 16.9628 16.9628 18.8296 18.8296 19.4811 19.4811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1387 0.6237 ( 1009 PWs) bands (ev): -48.4664 -48.4664 -22.8696 -22.8696 -15.3577 -15.3577 -15.1283 -15.1283 7.2043 7.2043 7.7016 7.7016 10.9465 10.9465 16.0646 16.0646 17.5838 17.5838 18.1457 18.1457 19.6210 19.6211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1387 0.7573 ( 1002 PWs) bands (ev): -48.4672 -48.4672 -22.8660 -22.8660 -15.3542 -15.3542 -15.1157 -15.1157 7.1030 7.1030 7.6331 7.6331 11.1079 11.1079 16.0023 16.0023 17.4200 17.4200 18.3377 18.3377 19.4874 19.4874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1387-0.4455 ( 997 PWs) bands (ev): -48.4726 -48.4726 -22.8438 -22.8438 -15.3220 -15.3220 -15.0466 -15.0466 6.1695 6.1695 7.7788 7.7788 11.9462 11.9462 15.5330 15.5330 16.6721 16.6721 18.8255 18.8255 19.8691 19.8691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1387-0.3118 ( 994 PWs) bands (ev): -48.4805 -48.4805 -22.8107 -22.8107 -15.2475 -15.2475 -14.9725 -14.9725 5.0472 5.0472 8.2204 8.2204 12.9051 12.9051 15.0567 15.0567 15.9413 15.9413 17.9396 17.9396 19.8426 19.8426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1387-0.1782 ( 993 PWs) bands (ev): -48.4878 -48.4878 -22.7788 -22.7788 -15.1440 -15.1440 -14.9367 -14.9367 4.1941 4.1941 8.7456 8.7456 13.5276 13.5276 14.4912 14.4912 15.9717 15.9717 16.8601 16.8601 18.8519 18.8519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1387-0.0445 ( 992 PWs) bands (ev): -48.4918 -48.4918 -22.7610 -22.7610 -15.0539 -15.0539 -14.9502 -14.9502 3.7782 3.7782 9.1053 9.1053 13.7430 13.7430 14.0854 14.0854 16.0681 16.0681 16.3447 16.3447 18.4598 18.4598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9267 0.9267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1387 0.0891 ( 995 PWs) bands (ev): -48.4910 -48.4910 -22.7649 -22.7649 -15.0779 -15.0779 -14.9424 -14.9424 3.8627 3.8627 9.0241 9.0241 13.7102 13.7102 14.1658 14.1658 16.1089 16.1089 16.3958 16.3958 18.5349 18.5349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9929 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2506 0.2970 ( 993 PWs) bands (ev): -48.4766 -48.4766 -22.8248 -22.8248 -15.2759 -15.2759 -15.0049 -15.0049 5.4730 5.4730 7.8829 7.8829 12.8420 12.8420 15.3426 15.3426 15.5476 15.5476 18.5152 18.5153 20.9358 20.9358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2506 0.4306 ( 998 PWs) bands (ev): -48.4711 -48.4711 -22.8493 -22.8493 -15.3270 -15.3270 -15.0666 -15.0666 6.3941 6.3941 7.6500 7.6500 12.0637 12.0637 15.5657 15.5657 16.3661 16.3661 19.0577 19.0577 19.7542 19.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2506 0.5643 ( 1005 PWs) bands (ev): -48.4672 -48.4672 -22.8665 -22.8665 -15.3322 -15.3322 -15.1444 -15.1444 7.1754 7.1754 7.5848 7.5848 11.4727 11.4727 15.3365 15.3365 17.3721 17.3721 18.4093 18.4093 19.9613 19.9613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2506 0.6979 ( 1010 PWs) bands (ev): -48.4662 -48.4662 -22.8707 -22.8707 -15.3257 -15.3257 -15.1711 -15.1711 7.2904 7.2904 7.6897 7.6897 11.3202 11.3202 15.1432 15.1432 17.7874 17.7874 18.5134 18.5134 19.8151 19.8151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2506 0.8316 ( 1004 PWs) bands (ev): -48.4686 -48.4686 -22.8603 -22.8603 -15.3348 -15.3348 -15.1111 -15.1111 6.8916 6.8916 7.5747 7.5747 11.6954 11.6954 15.5091 15.5091 16.9273 16.9273 18.4994 18.4994 19.9882 19.9882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2506-0.3712 ( 993 PWs) bands (ev): -48.4735 -48.4735 -22.8388 -22.8388 -15.3101 -15.3101 -15.0345 -15.0345 5.9707 5.9707 7.7439 7.7439 12.4024 12.4024 15.5062 15.5062 15.9473 15.9473 19.1744 19.1744 20.0287 20.0287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2506-0.2376 ( 997 PWs) bands (ev): -48.4790 -48.4790 -22.8141 -22.8141 -15.2403 -15.2403 -14.9924 -14.9924 5.1280 5.1280 7.9999 7.9999 13.1834 13.1834 15.0487 15.0487 15.4556 15.4556 17.9340 17.9340 20.6428 20.6428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2506-0.1039 ( 1000 PWs) bands (ev): -48.4830 -48.4830 -22.7954 -22.7954 -15.1488 -15.1488 -15.0037 -15.0037 4.5994 4.5994 8.2219 8.2219 13.8746 13.8746 14.4981 14.4981 15.2709 15.2709 16.8994 16.8994 20.1799 20.1799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2506 0.0297 ( 999 PWs) bands (ev): -48.4839 -48.4839 -22.7907 -22.7907 -15.1098 -15.1098 -15.0234 -15.0234 4.4797 4.4797 8.2814 8.2814 14.0983 14.0983 14.4367 14.4367 15.0694 15.0694 16.6649 16.6649 20.0858 20.0858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2506 0.1633 ( 1002 PWs) bands (ev): -48.4815 -48.4815 -22.8024 -22.8024 -15.1896 -15.1896 -14.9925 -14.9925 4.7874 4.7874 8.1360 8.1360 13.5843 13.5843 14.6960 14.6960 15.3863 15.3863 17.2810 17.2810 20.3379 20.3379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3626 0.3712 ( 1005 PWs) bands (ev): -48.4698 -48.4698 -22.8529 -22.8529 -15.3472 -15.3472 -15.0551 -15.0551 6.2835 6.2835 7.7227 7.7227 12.2639 12.2639 15.1352 15.1352 16.6010 16.6010 18.7940 18.7940 19.8435 19.8435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3626 0.5049 ( 1004 PWs) bands (ev): -48.4677 -48.4677 -22.8635 -22.8635 -15.3492 -15.3492 -15.1086 -15.1086 6.8187 6.8187 7.7383 7.7383 11.6840 11.6840 15.4485 15.4485 17.2005 17.2005 18.0030 18.0030 19.8326 19.8326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3626 0.6385 ( 1004 PWs) bands (ev): -48.4667 -48.4667 -22.8684 -22.8684 -15.3302 -15.3302 -15.1559 -15.1559 7.2266 7.2266 7.6352 7.6352 11.4028 11.4028 15.2564 15.2564 17.5431 17.5431 18.4398 18.4398 19.8048 19.8048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3626 0.7722 ( 1005 PWs) bands (ev): -48.4671 -48.4671 -22.8665 -22.8665 -15.3404 -15.3404 -15.1344 -15.1344 7.0368 7.0368 7.7010 7.7010 11.5138 11.5138 15.3774 15.3774 17.3425 17.3425 18.2464 18.2464 19.6718 19.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3626 0.9058 ( 1001 PWs) bands (ev): -48.4688 -48.4688 -22.8580 -22.8580 -15.3528 -15.3528 -15.0760 -15.0760 6.5200 6.5200 7.7450 7.7450 11.9795 11.9795 15.3389 15.3389 16.9127 16.9127 18.2207 18.2207 19.9537 19.9537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3626-0.2970 ( 997 PWs) bands (ev): -48.4711 -48.4711 -22.8456 -22.8456 -15.3284 -15.3284 -15.0393 -15.0393 6.0123 6.0123 7.6725 7.6725 12.6523 12.6523 14.8489 14.8489 16.2557 16.2557 19.0628 19.0628 20.1026 20.1026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3626-0.1633 ( 1001 PWs) bands (ev): -48.4733 -48.4733 -22.8339 -22.8339 -15.2710 -15.2710 -15.0446 -15.0446 5.6420 5.6420 7.5685 7.5685 13.3377 13.3377 14.4661 14.4661 15.7757 15.7757 17.9632 17.9632 21.3159 21.3160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3626-0.0297 ( 999 PWs) bands (ev): -48.4743 -48.4743 -22.8276 -22.8276 -15.2193 -15.2193 -15.0709 -15.0709 5.4749 5.4749 7.5115 7.5115 13.6293 13.6293 14.7406 14.7406 15.1694 15.1694 17.3150 17.3150 21.7679 21.7679 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3626 0.1039 ( 1004 PWs) bands (ev): -48.4739 -48.4739 -22.8302 -22.8302 -15.2433 -15.2433 -15.0571 -15.0571 5.5400 5.5400 7.5343 7.5343 13.5428 13.5428 14.4817 14.4817 15.5342 15.5342 17.5693 17.5693 21.5711 21.5711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3626 0.2376 ( 1001 PWs) bands (ev): -48.4722 -48.4722 -22.8401 -22.8401 -15.3056 -15.3056 -15.0366 -15.0366 5.8260 5.8260 7.6247 7.6247 12.9701 12.9701 14.6400 14.6400 16.0319 16.0319 18.5975 18.5975 20.8558 20.8558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4745 0.4455 ( 1002 PWs) bands (ev): -48.4684 -48.4684 -22.8594 -22.8594 -15.3654 -15.3654 -15.0658 -15.0658 6.3591 6.3591 7.9837 7.9837 11.8634 11.8634 15.1029 15.1029 17.4747 17.4747 18.0956 18.0956 19.5169 19.5169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4745 0.5791 ( 996 PWs) bands (ev): -48.4691 -48.4691 -22.8581 -22.8581 -15.3460 -15.3460 -15.0875 -15.0875 6.7284 6.7284 7.6774 7.6774 11.4603 11.4603 15.7704 15.7704 17.2121 17.2121 18.5583 18.5583 19.4117 19.4117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4745 0.7128 ( 998 PWs) bands (ev): -48.4692 -48.4692 -22.8579 -22.8579 -15.3412 -15.3412 -15.0928 -15.0928 6.8440 6.8440 7.5648 7.5648 11.3986 11.3986 15.9220 15.9220 17.0198 17.0198 18.8680 18.8680 19.4468 19.4468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4745 0.8464 ( 999 PWs) bands (ev): -48.4687 -48.4687 -22.8589 -22.8589 -15.3596 -15.3596 -15.0724 -15.0724 6.4689 6.4689 7.9088 7.9088 11.6975 11.6975 15.3486 15.3486 17.6839 17.6839 17.8789 17.8789 19.4685 19.4685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4745 0.9801 ( 1004 PWs) bands (ev): -48.4677 -48.4677 -22.8602 -22.8602 -15.3696 -15.3696 -15.0601 -15.0601 6.2115 6.2115 8.0036 8.0036 12.2434 12.2434 14.6003 14.6003 17.1135 17.1135 18.6852 18.6852 19.5945 19.5945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4745-0.2227 ( 1005 PWs) bands (ev): -48.4666 -48.4666 -22.8608 -22.8608 -15.3530 -15.3530 -15.0758 -15.0758 6.1997 6.1997 7.7070 7.7070 12.6647 12.6647 14.2105 14.2105 16.9129 16.9129 18.7587 18.7587 20.0814 20.0814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4745-0.0891 ( 1006 PWs) bands (ev): -48.4659 -48.4659 -22.8607 -22.8607 -15.3210 -15.3210 -15.1081 -15.1081 6.4232 6.4232 7.2080 7.2080 12.5882 12.5882 14.7627 14.7627 16.3255 16.3255 18.4264 18.4264 20.9703 20.9703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4745 0.0445 ( 1004 PWs) bands (ev): -48.4658 -48.4658 -22.8606 -22.8606 -15.3135 -15.3135 -15.1157 -15.1157 6.5188 6.5188 7.0657 7.0657 12.5473 12.5473 15.0467 15.0467 16.0284 16.0284 18.4039 18.4039 21.1876 21.1877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4745 0.1782 ( 1008 PWs) bands (ev): -48.4664 -48.4664 -22.8609 -22.8609 -15.3426 -15.3426 -15.0863 -15.0863 6.2519 6.2519 7.5475 7.5475 12.6783 12.6783 14.3000 14.3000 16.7988 16.7988 18.6010 18.6010 20.3842 20.3842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4745 0.3118 ( 1004 PWs) bands (ev): -48.4673 -48.4673 -22.8605 -22.8605 -15.3671 -15.3671 -15.0621 -15.0621 6.1788 6.1788 7.9441 7.9441 12.4275 12.4275 14.3888 14.3888 17.0273 17.0273 18.8786 18.8786 19.6517 19.6517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4209-0.1485 ( 997 PWs) bands (ev): -48.4730 -48.4730 -22.8415 -22.8415 -15.3200 -15.3200 -15.0359 -15.0359 5.9708 5.9708 7.9550 7.9550 11.9056 11.9056 15.2428 15.2428 17.0349 17.0349 17.9800 17.9800 20.2263 20.2263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4209-0.0148 ( 997 PWs) bands (ev): -48.4747 -48.4747 -22.8359 -22.8359 -15.3036 -15.3036 -15.0305 -15.0305 6.0163 6.0163 7.7371 7.7371 11.7608 11.7608 15.9859 15.9859 16.3269 16.3269 18.4095 18.4095 20.9595 20.9596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4209 0.1188 ( 996 PWs) bands (ev): -48.4736 -48.4736 -22.8395 -22.8395 -15.3145 -15.3145 -15.0336 -15.0336 5.9824 5.9824 7.8849 7.8849 11.8527 11.8527 15.4268 15.4268 16.8818 16.8818 18.1011 18.1011 20.3878 20.3878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4209 0.2524 ( 999 PWs) bands (ev): -48.4702 -48.4702 -22.8508 -22.8508 -15.3417 -15.3417 -15.0510 -15.0510 5.9677 5.9677 8.1942 8.1942 12.1633 12.1633 14.5787 14.5787 17.1588 17.1588 17.9422 17.9422 19.8361 19.8361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4209 0.3861 ( 1000 PWs) bands (ev): -48.4658 -48.4658 -22.8651 -22.8651 -15.3612 -15.3612 -15.0893 -15.0893 6.1116 6.1116 8.2611 8.2611 12.3210 12.3210 14.1467 14.1467 17.1055 17.1055 17.9918 17.9918 19.9642 19.9642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4209-0.8167 ( 1001 PWs) bands (ev): -48.4621 -48.4621 -22.8767 -22.8767 -15.3620 -15.3620 -15.1375 -15.1375 6.4353 6.4353 7.9541 7.9541 11.9290 11.9290 14.6664 14.6664 16.9765 16.9765 18.5686 18.5686 19.7409 19.7409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4209-0.6831 ( 1001 PWs) bands (ev): -48.4604 -48.4604 -22.8817 -22.8817 -15.3556 -15.3556 -15.1655 -15.1655 6.7496 6.7496 7.6023 7.6023 11.6780 11.6780 15.1403 15.1403 16.8531 16.8531 18.9104 18.9104 20.0687 20.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4209-0.5494 ( 1002 PWs) bands (ev): -48.4615 -48.4615 -22.8785 -22.8785 -15.3604 -15.3604 -15.1468 -15.1468 6.5217 6.5217 7.8573 7.8573 11.8425 11.8425 14.8161 14.8161 16.9284 16.9284 18.7788 18.7788 19.6609 19.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4209-0.4158 ( 1003 PWs) bands (ev): -48.4649 -48.4649 -22.8681 -22.8681 -15.3630 -15.3630 -15.1000 -15.1000 6.1696 6.1696 8.2212 8.2212 12.2612 12.2612 14.2021 14.2021 17.1120 17.1120 18.0187 18.0187 19.9881 19.9881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4209-0.2821 ( 997 PWs) bands (ev): -48.4693 -48.4693 -22.8539 -22.8539 -15.3473 -15.3473 -15.0578 -15.0578 5.9834 5.9834 8.2411 8.2411 12.2404 12.2404 14.4091 14.4091 17.1172 17.1172 17.9946 17.9946 19.8063 19.8063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3089-0.0742 ( 997 PWs) bands (ev): -48.4816 -48.4816 -22.8074 -22.8074 -15.2242 -15.2242 -14.9861 -14.9861 5.0513 5.0513 8.2502 8.2502 12.5059 12.5059 15.2579 15.2579 15.7848 15.7848 17.6154 17.6154 20.2729 20.2730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3089 0.0594 ( 997 PWs) bands (ev): -48.4818 -48.4818 -22.8065 -22.8065 -15.2222 -15.2222 -14.9841 -14.9841 5.0356 5.0356 8.2429 8.2429 12.5036 12.5036 15.3064 15.3064 15.7575 15.7575 17.6161 17.6161 20.2308 20.2308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3089 0.1930 ( 995 PWs) bands (ev): -48.4778 -48.4778 -22.8213 -22.8213 -15.2530 -15.2530 -15.0169 -15.0169 5.2894 5.2894 8.3443 8.3443 12.5483 12.5483 14.7287 14.7287 15.9483 15.9483 17.7956 17.7956 20.4090 20.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3089 0.3267 ( 1001 PWs) bands (ev): -48.4710 -48.4710 -22.8460 -22.8460 -15.2996 -15.2996 -15.0755 -15.0755 5.7412 5.7412 8.4223 8.4223 12.4214 12.4214 14.3266 14.3266 16.2639 16.2639 17.7188 17.7188 19.9296 19.9296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3089 0.4603 ( 1002 PWs) bands (ev): -48.4641 -48.4641 -22.8709 -22.8709 -15.3394 -15.3394 -15.1408 -15.1408 6.2804 6.2804 8.3506 8.3506 11.8030 11.8030 14.6564 14.6564 16.6880 16.6880 17.4274 17.4274 20.5307 20.5307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3089-0.7425 ( 1001 PWs) bands (ev): -48.4596 -48.4596 -22.8865 -22.8865 -15.3594 -15.3594 -15.1869 -15.1869 6.7332 6.7332 8.1742 8.1742 11.3137 11.3137 14.5246 14.5246 17.3888 17.3888 18.9958 18.9958 19.5741 19.5742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3089-0.6088 ( 998 PWs) bands (ev): -48.4594 -48.4594 -22.8873 -22.8873 -15.3603 -15.3603 -15.1896 -15.1896 6.7645 6.7645 8.1584 8.1584 11.2857 11.2857 14.4967 14.4967 17.5258 17.5258 19.1250 19.1250 19.4975 19.4975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3089-0.4752 ( 1001 PWs) bands (ev): -48.4634 -48.4634 -22.8732 -22.8732 -15.3426 -15.3426 -15.1474 -15.1474 6.3395 6.3395 8.3332 8.3332 11.7318 11.7318 14.6793 14.6793 16.6894 16.6894 17.5637 17.5637 20.5075 20.5075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3089-0.3415 ( 1003 PWs) bands (ev): -48.4702 -48.4702 -22.8490 -22.8490 -15.3047 -15.3047 -15.0829 -15.0829 5.7991 5.7991 8.4227 8.4227 12.3698 12.3698 14.3384 14.3384 16.3314 16.3314 17.6174 17.6174 19.9971 19.9971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3089-0.2079 ( 996 PWs) bands (ev): -48.4771 -48.4771 -22.8237 -22.8237 -15.2578 -15.2578 -15.0224 -15.0224 5.3316 5.3316 8.3573 8.3573 12.5535 12.5535 14.6560 14.6560 15.9649 15.9649 17.8402 17.8402 20.3118 20.3118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1970-0.0000 ( 992 PWs) bands (ev): -48.4900 -48.4900 -22.7728 -22.7728 -15.1167 -15.1167 -14.9436 -14.9436 4.1385 4.1385 8.8949 8.8949 13.4326 13.4326 14.7563 14.7563 15.0588 15.0588 17.2127 17.2127 18.5087 18.5087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1970 0.1336 ( 994 PWs) bands (ev): -48.4872 -48.4872 -22.7838 -22.7838 -15.1423 -15.1423 -14.9665 -14.9665 4.3641 4.3641 8.8393 8.8393 13.3239 13.3239 14.7001 14.7001 15.0265 15.0265 17.2346 17.2346 19.1803 19.1803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1970 0.2673 ( 995 PWs) bands (ev): -48.4798 -48.4798 -22.8123 -22.8123 -15.2083 -15.2083 -15.0248 -15.0248 4.9868 4.9868 8.6452 8.6452 12.9813 12.9813 14.6501 14.6501 14.9856 14.9856 17.8191 17.8191 20.6968 20.6971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1970 0.4009 ( 993 PWs) bands (ev): -48.4706 -48.4706 -22.8471 -22.8471 -15.2874 -15.2874 -15.0954 -15.0954 5.8517 5.8517 8.3493 8.3493 12.1426 12.1426 14.7858 14.7858 15.8673 15.8673 17.7338 17.7338 20.1820 20.1820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1970 0.5346 ( 1005 PWs) bands (ev): -48.4633 -48.4633 -22.8753 -22.8753 -15.3488 -15.3488 -15.1526 -15.1526 6.6946 6.6946 8.0972 8.0972 11.3303 11.3303 14.5956 14.5956 17.3259 17.3259 17.8629 17.8629 20.7733 20.7733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1970-0.6682 ( 1002 PWs) bands (ev): -48.4604 -48.4604 -22.8858 -22.8858 -15.3713 -15.3713 -15.1744 -15.1744 7.0785 7.0785 8.0068 8.0068 10.9986 10.9986 14.2407 14.2407 18.6630 18.6630 18.9493 18.9493 19.7222 19.7222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0851 0.0742 ( 993 PWs) bands (ev): -48.4943 -48.4943 -22.7543 -22.7543 -15.0611 -15.0611 -14.9160 -14.9160 3.6591 3.6591 9.4366 9.4366 13.7547 13.7547 14.5236 14.5236 15.0412 15.0412 16.8409 16.8409 17.6236 17.6236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8424 0.8424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0851 0.2079 ( 993 PWs) bands (ev): -48.4882 -48.4882 -22.7791 -22.7791 -15.1369 -15.1369 -14.9491 -14.9491 4.1934 4.1934 9.0519 9.0519 13.7583 13.7583 14.1050 14.1050 15.3404 15.3404 16.9105 16.9105 18.9167 18.9167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8041 0.8041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0851 0.3415 ( 995 PWs) bands (ev): -48.4787 -48.4787 -22.8174 -22.8174 -15.2407 -15.2407 -15.0119 -15.0119 5.1311 5.1311 8.4922 8.4922 12.8362 12.8362 14.4348 14.4348 15.7852 15.7852 17.7607 17.7607 20.2201 20.2201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0851 0.4752 ( 996 PWs) bands (ev): -48.4693 -48.4693 -22.8542 -22.8542 -15.3312 -15.3312 -15.0803 -15.0803 6.2667 6.2667 7.9993 7.9993 11.6302 11.6302 15.0879 15.0879 16.7998 16.7998 17.9625 17.9625 20.1404 20.1405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0851 0.6088 ( 1003 PWs) bands (ev): -48.4637 -48.4637 -22.8761 -22.8761 -15.3812 -15.3812 -15.1233 -15.1233 7.1976 7.1976 7.7051 7.7051 10.8029 10.8029 15.1546 15.1546 17.7227 17.7227 18.8555 18.8555 19.6529 19.6529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0851-0.5940 ( 1004 PWs) bands (ev): -48.4641 -48.4641 -22.8748 -22.8748 -15.3782 -15.3782 -15.1206 -15.1206 7.1254 7.1254 7.7271 7.7271 10.8612 10.8612 15.1712 15.1713 17.6178 17.6178 18.7417 18.7417 19.7460 19.7460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0851-0.4603 ( 997 PWs) bands (ev): -48.4702 -48.4702 -22.8507 -22.8507 -15.3228 -15.3228 -15.0734 -15.0734 6.1405 6.1405 8.0454 8.0454 11.7528 11.7528 15.0311 15.0311 16.6861 16.6861 17.9458 17.9458 20.1341 20.1341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0851-0.3267 ( 999 PWs) bands (ev): -48.4798 -48.4798 -22.8130 -22.8130 -15.2293 -15.2293 -15.0042 -15.0042 5.0123 5.0123 8.5548 8.5548 12.9749 12.9749 14.3634 14.3634 15.6983 15.6983 17.6790 17.6790 20.1736 20.1736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0851-0.1930 ( 990 PWs) bands (ev): -48.4891 -48.4891 -22.7754 -22.7754 -15.1262 -15.1262 -14.9436 -14.9436 4.1114 4.1114 9.1081 9.1081 13.7631 13.7631 14.1534 14.1534 15.3256 15.3256 16.8433 16.8433 18.7422 18.7422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7427 0.7427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0851-0.0594 ( 994 PWs) bands (ev): -48.4947 -48.4947 -22.7529 -22.7529 -15.0564 -15.0564 -14.9144 -14.9144 3.6300 3.6300 9.4586 9.4586 13.7641 13.7641 14.5525 14.5525 14.9964 14.9964 16.8728 16.8728 17.5376 17.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7287 0.7287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0402 0.2227 ( 997 PWs) bands (ev): -48.4812 -48.4812 -22.8077 -22.8077 -15.2622 -15.2622 -14.9379 -14.9379 4.7875 4.7875 8.5148 8.5148 13.2959 13.2959 14.5876 14.5876 16.7393 16.7393 17.1320 17.1320 18.6057 18.6057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0402 0.3564 ( 1000 PWs) bands (ev): -48.4751 -48.4751 -22.8330 -22.8330 -15.3316 -15.3316 -14.9774 -14.9774 5.3868 5.3868 8.3624 8.3624 12.8683 12.8683 14.4575 14.4575 17.2252 17.2252 17.9296 17.9296 19.2139 19.2139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0402 0.4900 ( 1004 PWs) bands (ev): -48.4694 -48.4694 -22.8557 -22.8557 -15.3638 -15.3638 -15.0494 -15.0494 6.1748 6.1748 8.0711 8.0711 12.0280 12.0280 14.9324 14.9324 17.6153 17.6153 18.0801 18.0801 19.5107 19.5107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0402 0.6237 ( 1003 PWs) bands (ev): -48.4662 -48.4662 -22.8676 -22.8676 -15.3649 -15.3649 -15.1061 -15.1061 6.9390 6.9390 7.6332 7.6332 11.4900 11.4900 15.7035 15.7035 17.0751 17.0751 17.5897 17.5897 20.3428 20.3428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0402 0.7573 ( 1004 PWs) bands (ev): -48.4669 -48.4669 -22.8652 -22.8652 -15.3660 -15.3660 -15.0929 -15.0929 6.7138 6.7138 7.7859 7.7859 11.6055 11.6055 15.4673 15.4673 17.2092 17.2092 17.8364 17.8364 19.9063 19.9063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0402-0.4455 ( 1005 PWs) bands (ev): -48.4711 -48.4711 -22.8491 -22.8491 -15.3577 -15.3577 -15.0242 -15.0242 5.9000 5.9000 8.1859 8.1859 12.3050 12.3050 14.7115 14.7115 17.7071 17.7071 17.9654 17.9654 19.7064 19.7064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0402-0.3118 ( 999 PWs) bands (ev): -48.4772 -48.4772 -22.8244 -22.8244 -15.3119 -15.3119 -14.9592 -14.9592 5.1604 5.1604 8.4267 8.4267 13.0839 13.0839 14.4503 14.4503 17.0154 17.0154 17.7033 17.7033 18.8819 18.8819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0402-0.1782 ( 998 PWs) bands (ev): -48.4829 -48.4829 -22.8004 -22.8004 -15.2349 -15.2349 -14.9352 -14.9352 4.6454 4.6454 8.5417 8.5417 13.3345 13.3345 14.6413 14.6413 16.4898 16.4898 17.0777 17.0777 18.6502 18.6502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0402-0.0445 ( 997 PWs) bands (ev): -48.4860 -48.4860 -22.7869 -22.7869 -15.1701 -15.1701 -14.9457 -14.9457 4.4072 4.4072 8.5770 8.5770 13.3771 13.3771 14.7044 14.7044 15.7814 15.7814 17.2188 17.2188 19.2344 19.2344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0402 0.0891 ( 994 PWs) bands (ev): -48.4854 -48.4854 -22.7896 -22.7896 -15.1858 -15.1858 -14.9412 -14.9412 4.4549 4.4549 8.5711 8.5711 13.3700 13.3700 14.6864 14.6864 15.9536 15.9536 17.1805 17.1805 19.0356 19.0356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1521 0.2970 ( 996 PWs) bands (ev): -48.4758 -48.4758 -22.8290 -22.8290 -15.3151 -15.3151 -14.9770 -14.9770 5.3741 5.3741 8.1343 8.1343 12.9777 12.9777 14.6802 14.6802 16.6525 16.6525 18.3155 18.3155 19.2765 19.2765 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1521 0.4306 ( 996 PWs) bands (ev): -48.4712 -48.4712 -22.8488 -22.8488 -15.3536 -15.3536 -15.0307 -15.0307 6.0269 6.0269 8.0328 8.0328 12.2749 12.2749 15.0128 15.0128 17.2307 17.2307 18.8300 18.8300 19.2625 19.2625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1521 0.5643 ( 1004 PWs) bands (ev): -48.4680 -48.4680 -22.8626 -22.8626 -15.3509 -15.3509 -15.1028 -15.1028 6.7407 6.7407 7.7990 7.7990 11.7108 11.7108 15.3783 15.3783 17.2974 17.2974 18.1686 18.1686 19.5275 19.5275 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1521 0.6979 ( 1006 PWs) bands (ev): -48.4672 -48.4672 -22.8659 -22.8659 -15.3436 -15.3436 -15.1271 -15.1271 7.0261 7.0261 7.6440 7.6440 11.5674 11.5674 15.5006 15.5006 17.1816 17.1816 17.9152 17.9152 20.2288 20.2288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1521 0.8316 ( 997 PWs) bands (ev): -48.4692 -48.4692 -22.8575 -22.8575 -15.3559 -15.3559 -15.0719 -15.0719 6.4320 6.4320 7.9210 7.9210 11.9238 11.9238 15.2184 15.2184 17.4029 17.4029 18.4585 18.4585 19.1857 19.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1521-0.3712 ( 994 PWs) bands (ev): -48.4732 -48.4732 -22.8403 -22.8403 -15.3420 -15.3420 -15.0019 -15.0019 5.7173 5.7173 8.0914 8.0914 12.5886 12.5886 14.8666 14.8666 16.9507 16.9507 18.7175 18.7175 19.6845 19.6845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1521-0.2376 ( 1001 PWs) bands (ev): -48.4778 -48.4778 -22.8202 -22.8202 -15.2854 -15.2854 -14.9681 -14.9681 5.1465 5.1465 8.1510 8.1510 13.2674 13.2674 14.5033 14.5033 16.4799 16.4799 17.8835 17.8835 19.2045 19.2045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1521-0.1039 ( 1001 PWs) bands (ev): -48.4811 -48.4811 -22.8046 -22.8046 -15.2093 -15.2093 -14.9807 -14.9807 4.8126 4.8126 8.1601 8.1601 13.6891 13.6891 14.3292 14.3292 15.8646 15.8646 17.2432 17.2432 19.8603 19.8603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1521 0.0297 ( 1003 PWs) bands (ev): -48.4819 -48.4819 -22.8008 -22.8008 -15.1820 -15.1820 -14.9930 -14.9930 4.7396 4.7396 8.1599 8.1599 13.6668 13.6668 14.5875 14.5875 15.4285 15.4285 17.1753 17.1753 20.2475 20.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1521 0.1633 ( 1002 PWs) bands (ev): -48.4799 -48.4799 -22.8104 -22.8104 -15.2425 -15.2425 -14.9707 -14.9707 4.9293 4.9293 8.1588 8.1588 13.5755 13.5755 14.3081 14.3081 16.2106 16.2106 17.4248 17.4248 19.4801 19.4801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2640 0.3712 ( 1005 PWs) bands (ev): -48.4698 -48.4698 -22.8529 -22.8529 -15.3472 -15.3472 -15.0551 -15.0551 6.2835 6.2835 7.7227 7.7227 12.2639 12.2639 15.1352 15.1352 16.6010 16.6010 18.7940 18.7940 19.8435 19.8435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2640 0.5049 ( 1004 PWs) bands (ev): -48.4677 -48.4677 -22.8635 -22.8635 -15.3492 -15.3492 -15.1086 -15.1086 6.8187 6.8187 7.7383 7.7383 11.6840 11.6840 15.4485 15.4485 17.2005 17.2005 18.0030 18.0030 19.8326 19.8326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2640 0.6385 ( 1004 PWs) bands (ev): -48.4667 -48.4667 -22.8684 -22.8684 -15.3302 -15.3302 -15.1559 -15.1559 7.2266 7.2266 7.6352 7.6352 11.4028 11.4028 15.2564 15.2564 17.5431 17.5431 18.4398 18.4398 19.8048 19.8048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2640 0.7722 ( 1005 PWs) bands (ev): -48.4671 -48.4671 -22.8665 -22.8665 -15.3404 -15.3404 -15.1344 -15.1344 7.0368 7.0368 7.7010 7.7010 11.5138 11.5138 15.3774 15.3774 17.3425 17.3425 18.2464 18.2464 19.6718 19.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2640 0.9058 ( 1001 PWs) bands (ev): -48.4688 -48.4688 -22.8580 -22.8580 -15.3528 -15.3528 -15.0760 -15.0760 6.5200 6.5200 7.7450 7.7450 11.9795 11.9795 15.3389 15.3389 16.9127 16.9127 18.2207 18.2207 19.9537 19.9537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2640-0.2970 ( 997 PWs) bands (ev): -48.4711 -48.4711 -22.8456 -22.8456 -15.3284 -15.3284 -15.0393 -15.0393 6.0123 6.0123 7.6725 7.6725 12.6523 12.6523 14.8489 14.8489 16.2557 16.2557 19.0628 19.0628 20.1026 20.1026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2640-0.1633 ( 1001 PWs) bands (ev): -48.4733 -48.4733 -22.8339 -22.8339 -15.2710 -15.2710 -15.0446 -15.0446 5.6420 5.6420 7.5685 7.5685 13.3377 13.3377 14.4661 14.4661 15.7757 15.7757 17.9632 17.9632 21.3159 21.3160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2640-0.0297 ( 999 PWs) bands (ev): -48.4743 -48.4743 -22.8276 -22.8276 -15.2193 -15.2193 -15.0709 -15.0709 5.4749 5.4749 7.5115 7.5115 13.6293 13.6293 14.7406 14.7406 15.1694 15.1694 17.3150 17.3150 21.7679 21.7679 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2640 0.1039 ( 1004 PWs) bands (ev): -48.4739 -48.4739 -22.8302 -22.8302 -15.2433 -15.2433 -15.0571 -15.0571 5.5400 5.5400 7.5343 7.5343 13.5428 13.5428 14.4817 14.4817 15.5342 15.5342 17.5693 17.5693 21.5711 21.5711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2640 0.2376 ( 1001 PWs) bands (ev): -48.4722 -48.4722 -22.8401 -22.8401 -15.3056 -15.3056 -15.0366 -15.0366 5.8260 5.8260 7.6247 7.6247 12.9701 12.9701 14.6400 14.6400 16.0319 16.0319 18.5975 18.5975 20.8558 20.8558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3760 0.4455 ( 1003 PWs) bands (ev): -48.4660 -48.4660 -22.8684 -22.8684 -15.3639 -15.3639 -15.1113 -15.1113 7.0463 7.0463 7.5508 7.5508 11.4506 11.4506 15.8043 15.8043 17.0263 17.0263 17.4813 17.4814 20.6243 20.6244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3760 0.5791 ( 1012 PWs) bands (ev): -48.4661 -48.4661 -22.8707 -22.8707 -15.3589 -15.3589 -15.1316 -15.1316 7.2143 7.2143 7.7304 7.7304 10.9241 10.9241 16.1018 16.1018 17.6155 17.6155 17.9038 17.9038 19.7759 19.7760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3760 0.7128 ( 1011 PWs) bands (ev): -48.4662 -48.4662 -22.8709 -22.8709 -15.3568 -15.3568 -15.1361 -15.1361 7.2428 7.2428 7.7598 7.7598 10.8340 10.8340 16.0439 16.0439 17.7720 17.7720 18.3120 18.3120 19.6126 19.6126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3760 0.8464 ( 1007 PWs) bands (ev): -48.4661 -48.4661 -22.8694 -22.8694 -15.3634 -15.3634 -15.1180 -15.1180 7.1125 7.1125 7.6231 7.6231 11.2453 11.2453 16.0501 16.0501 17.2179 17.2179 17.3712 17.3712 20.3174 20.3176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3760 0.9801 ( 1005 PWs) bands (ev): -48.4659 -48.4659 -22.8663 -22.8663 -15.3579 -15.3579 -15.1029 -15.1029 6.8982 6.8982 7.3831 7.3831 11.8765 11.8765 15.2848 15.2848 16.6107 16.6107 18.1972 18.1972 20.7646 20.7646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3760-0.2227 ( 1004 PWs) bands (ev): -48.4658 -48.4658 -22.8625 -22.8625 -15.3309 -15.3309 -15.1080 -15.1080 6.6722 6.6722 7.1204 7.1204 12.3700 12.3700 15.0626 15.0626 16.0701 16.0701 18.9957 18.9957 20.3038 20.3038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3760-0.0891 ( 1002 PWs) bands (ev): -48.4658 -48.4658 -22.8595 -22.8595 -15.2962 -15.2962 -15.1276 -15.1276 6.5056 6.5056 6.9354 6.9354 12.6136 12.6136 15.3593 15.3593 15.7811 15.7811 17.9216 17.9216 22.1656 22.1656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3760 0.0445 ( 1000 PWs) bands (ev): -48.4657 -48.4657 -22.8589 -22.8589 -15.2888 -15.2888 -15.1325 -15.1325 6.4780 6.4780 6.9065 6.9065 12.6482 12.6482 15.4254 15.4254 15.7880 15.7880 17.6698 17.6698 22.7223 22.7223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3760 0.1782 ( 1001 PWs) bands (ev): -48.4658 -48.4658 -22.8612 -22.8612 -15.3186 -15.3186 -15.1140 -15.1140 6.6059 6.6059 7.0450 7.0450 12.4761 12.4761 15.1360 15.1360 15.9332 15.9332 18.6587 18.6587 20.8439 20.8439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3760 0.3118 ( 1005 PWs) bands (ev): -48.4659 -48.4659 -22.8650 -22.8650 -15.3510 -15.3510 -15.1022 -15.1022 6.8210 6.8210 7.2935 7.2935 12.0692 12.0692 15.1258 15.1258 16.4148 16.4148 18.6464 18.6464 20.4022 20.4022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4879 0.5197 ( 1006 PWs) bands (ev): -48.4662 -48.4662 -22.8690 -22.8690 -15.3770 -15.3770 -15.0993 -15.0993 7.0967 7.0967 7.6723 7.6723 10.8146 10.8146 16.1966 16.1966 17.5395 17.5395 18.0178 18.0178 19.5914 19.5914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4879 0.6534 ( 999 PWs) bands (ev): -48.4672 -48.4672 -22.8666 -22.8666 -15.3794 -15.3794 -15.0881 -15.0881 7.2329 7.2329 7.5705 7.5705 10.5079 10.5079 17.0088 17.0088 17.5302 17.5302 18.6962 18.6962 19.4778 19.4778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4879 0.7870 ( 1010 PWs) bands (ev): -48.4666 -48.4666 -22.8683 -22.8683 -15.3780 -15.3780 -15.0954 -15.0954 7.1367 7.1367 7.6461 7.6461 10.7059 10.7059 16.4615 16.4615 17.7509 17.7509 17.9048 17.9048 19.5387 19.5388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4879 0.9207 ( 1007 PWs) bands (ev): -48.4646 -48.4646 -22.8727 -22.8727 -15.3715 -15.3715 -15.1183 -15.1183 6.9432 6.9432 7.7407 7.7407 11.3017 11.3017 15.2170 15.2170 17.0960 17.0960 18.4367 18.4367 19.8263 19.8263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4879 1.0543 ( 1004 PWs) bands (ev): -48.4620 -48.4620 -22.8782 -22.8782 -15.3615 -15.3615 -15.1471 -15.1471 6.7306 6.7306 7.7515 7.7515 11.7330 11.7330 14.7887 14.7887 16.8907 16.8907 18.8782 18.8782 19.8135 19.8135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4879-0.1485 ( 1006 PWs) bands (ev): -48.4598 -48.4598 -22.8829 -22.8829 -15.3543 -15.3543 -15.1684 -15.1684 6.5613 6.5613 7.6517 7.6517 11.6938 11.6938 15.4383 15.4383 16.8752 16.8752 18.7018 18.7018 20.0253 20.0253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4879-0.0148 ( 1008 PWs) bands (ev): -48.4588 -48.4588 -22.8849 -22.8849 -15.3523 -15.3523 -15.1761 -15.1761 6.4934 6.4934 7.5625 7.5625 11.6390 11.6390 16.1343 16.1343 16.6596 16.6596 18.2981 18.2981 20.9566 20.9566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4879 0.1188 ( 1006 PWs) bands (ev): -48.4594 -48.4594 -22.8836 -22.8836 -15.3535 -15.3535 -15.1712 -15.1712 6.5366 6.5366 7.6236 7.6236 11.6743 11.6743 15.6234 15.6234 16.8543 16.8543 18.5707 18.5707 20.2389 20.2389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4879 0.2524 ( 1004 PWs) bands (ev): -48.4614 -48.4614 -22.8794 -22.8794 -15.3594 -15.3594 -15.1530 -15.1530 6.6864 6.6864 7.7378 7.7378 11.7481 11.7481 14.8741 14.8741 16.8805 16.8805 18.9361 18.9362 19.7524 19.7524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4879 0.3861 ( 1005 PWs) bands (ev): -48.4640 -48.4640 -22.8738 -22.8738 -15.3694 -15.3694 -15.1246 -15.1246 6.8962 6.8962 7.7519 7.7519 11.4407 11.4407 15.0076 15.0076 17.0248 17.0248 18.5462 18.5462 19.8782 19.8782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4075-0.0742 ( 995 PWs) bands (ev): -48.4703 -48.4703 -22.8534 -22.8534 -15.3581 -15.3581 -15.0492 -15.0492 6.7231 6.7231 7.5083 7.5083 10.9239 10.9239 16.4253 16.4253 17.3645 17.3645 18.0828 18.0828 20.5075 20.5076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4075 0.0594 ( 992 PWs) bands (ev): -48.4705 -48.4705 -22.8529 -22.8529 -15.3583 -15.3583 -15.0465 -15.0465 6.7295 6.7295 7.4862 7.4862 10.9074 10.9074 16.5106 16.5106 17.3215 17.3215 18.1399 18.1399 20.5907 20.5907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4075 0.1930 ( 997 PWs) bands (ev): -48.4678 -48.4678 -22.8610 -22.8610 -15.3539 -15.3539 -15.0866 -15.0866 6.6510 6.6510 7.7912 7.7912 11.1936 11.1936 15.4568 15.4568 17.2158 17.2158 18.0723 18.0723 20.1234 20.1234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4075 0.3267 ( 997 PWs) bands (ev): -48.4633 -48.4633 -22.8744 -22.8744 -15.3497 -15.3497 -15.1471 -15.1471 6.5464 6.5464 8.1671 8.1671 11.5563 11.5563 14.6197 14.6197 16.8561 16.8561 18.1418 18.1418 20.2371 20.2371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4075 0.4603 ( 1002 PWs) bands (ev): -48.4587 -48.4587 -22.8883 -22.8883 -15.3571 -15.3571 -15.1933 -15.1933 6.4387 6.4387 8.4276 8.4276 11.2843 11.2843 15.2540 15.2540 16.8886 16.8886 17.9526 17.9526 20.0288 20.0288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4075-0.7425 ( 999 PWs) bands (ev): -48.4557 -48.4557 -22.8970 -22.8970 -15.3730 -15.3730 -15.2094 -15.2094 6.3750 6.3750 8.5034 8.5034 10.9147 10.9147 15.9880 15.9880 17.4844 17.4844 18.5764 18.5764 19.4504 19.4504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4075-0.6088 ( 1001 PWs) bands (ev): -48.4556 -48.4556 -22.8975 -22.8975 -15.3743 -15.3743 -15.2100 -15.2100 6.3716 6.3716 8.5046 8.5046 10.8937 10.8937 16.0112 16.0112 17.5528 17.5528 18.6761 18.6761 19.4642 19.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4075-0.4752 ( 1004 PWs) bands (ev): -48.4583 -48.4583 -22.8896 -22.8896 -15.3589 -15.3589 -15.1965 -15.1965 6.4287 6.4287 8.4444 8.4444 11.2322 11.2322 15.3760 15.3760 16.9248 16.9248 17.9642 17.9642 19.9601 19.9601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4075-0.3415 ( 999 PWs) bands (ev): -48.4627 -48.4627 -22.8761 -22.8761 -15.3498 -15.3498 -15.1536 -15.1536 6.5337 6.5337 8.2044 8.2044 11.5619 11.5619 14.6142 14.6142 16.8384 16.8384 18.1151 18.1151 20.2559 20.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4075-0.2079 ( 1000 PWs) bands (ev): -48.4673 -48.4673 -22.8624 -22.8624 -15.3533 -15.3533 -15.0930 -15.0930 6.6405 6.6405 7.8336 7.8336 11.2419 11.2419 15.3227 15.3227 17.1605 17.1605 18.1094 18.1094 20.1096 20.1096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2955-0.0000 ( 990 PWs) bands (ev): -48.4763 -48.4763 -22.8290 -22.8290 -15.2947 -15.2947 -15.0083 -15.0083 5.8132 5.8132 7.7858 7.7858 11.6324 11.6324 15.9972 15.9972 16.4751 16.4751 17.7997 17.7997 21.5611 21.5612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2955 0.1336 ( 1000 PWs) bands (ev): -48.4744 -48.4744 -22.8359 -22.8359 -15.2979 -15.2979 -15.0351 -15.0351 5.9035 5.9035 7.9013 7.9013 11.6939 11.6939 15.6473 15.6473 16.3529 16.3529 17.9086 17.9086 20.8600 20.8600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2955 0.2673 ( 990 PWs) bands (ev): -48.4692 -48.4692 -22.8530 -22.8530 -15.3073 -15.3073 -15.1009 -15.1009 6.1054 6.1054 8.1826 8.1826 11.8380 11.8380 14.9038 14.9038 16.2743 16.2743 17.7747 17.7747 20.3110 20.3110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2955 0.4009 ( 1005 PWs) bands (ev): -48.4628 -48.4628 -22.8748 -22.8748 -15.3260 -15.3260 -15.1720 -15.1720 6.3042 6.3042 8.4748 8.4748 11.5943 11.5943 15.0525 15.0525 16.6102 16.6102 16.7799 16.7799 21.3506 21.3507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2955 0.5346 ( 1004 PWs) bands (ev): -48.4577 -48.4577 -22.8919 -22.8919 -15.3518 -15.3518 -15.2152 -15.2152 6.4473 6.4473 8.6574 8.6574 11.0290 11.0290 15.2765 15.2765 17.2132 17.2132 17.5281 17.5281 20.3132 20.3132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2955-0.6682 ( 994 PWs) bands (ev): -48.4557 -48.4557 -22.8982 -22.8982 -15.3649 -15.3649 -15.2274 -15.2274 6.5030 6.5030 8.7139 8.7139 10.7765 10.7765 15.0124 15.0124 18.6240 18.6240 18.9705 18.9705 19.2462 19.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1836 0.0742 ( 997 PWs) bands (ev): -48.4816 -48.4816 -22.8074 -22.8074 -15.2242 -15.2242 -14.9861 -14.9861 5.0513 5.0513 8.2502 8.2502 12.5059 12.5059 15.2579 15.2579 15.7848 15.7848 17.6154 17.6154 20.2729 20.2730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1836 0.2079 ( 996 PWs) bands (ev): -48.4771 -48.4771 -22.8237 -22.8237 -15.2578 -15.2578 -15.0224 -15.0224 5.3316 5.3316 8.3573 8.3573 12.5535 12.5535 14.6560 14.6560 15.9649 15.9649 17.8402 17.8402 20.3118 20.3118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1836 0.3415 ( 1003 PWs) bands (ev): -48.4702 -48.4702 -22.8490 -22.8490 -15.3047 -15.3047 -15.0829 -15.0829 5.7991 5.7991 8.4227 8.4227 12.3698 12.3698 14.3384 14.3384 16.3314 16.3314 17.6174 17.6174 19.9971 19.9971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1836 0.4752 ( 1001 PWs) bands (ev): -48.4634 -48.4634 -22.8732 -22.8732 -15.3426 -15.3426 -15.1474 -15.1474 6.3395 6.3395 8.3332 8.3332 11.7318 11.7318 14.6793 14.6793 16.6894 16.6894 17.5637 17.5637 20.5075 20.5075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1836 0.6088 ( 998 PWs) bands (ev): -48.4594 -48.4594 -22.8873 -22.8873 -15.3603 -15.3603 -15.1896 -15.1896 6.7645 6.7645 8.1584 8.1584 11.2857 11.2857 14.4967 14.4967 17.5258 17.5258 19.1250 19.1250 19.4975 19.4975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1836-0.5940 ( 1001 PWs) bands (ev): -48.4596 -48.4596 -22.8865 -22.8865 -15.3594 -15.3594 -15.1869 -15.1869 6.7332 6.7332 8.1742 8.1742 11.3137 11.3137 14.5246 14.5246 17.3888 17.3888 18.9958 18.9958 19.5741 19.5742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1836-0.4603 ( 1002 PWs) bands (ev): -48.4641 -48.4641 -22.8709 -22.8709 -15.3394 -15.3394 -15.1408 -15.1408 6.2804 6.2804 8.3506 8.3506 11.8030 11.8030 14.6564 14.6564 16.6880 16.6880 17.4274 17.4274 20.5307 20.5307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1836-0.3267 ( 1001 PWs) bands (ev): -48.4710 -48.4710 -22.8460 -22.8460 -15.2996 -15.2996 -15.0755 -15.0755 5.7412 5.7412 8.4223 8.4223 12.4214 12.4214 14.3266 14.3266 16.2639 16.2639 17.7188 17.7188 19.9296 19.9296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1836-0.1930 ( 995 PWs) bands (ev): -48.4778 -48.4778 -22.8213 -22.8213 -15.2530 -15.2530 -15.0169 -15.0169 5.2894 5.2894 8.3443 8.3443 12.5483 12.5483 14.7287 14.7287 15.9483 15.9483 17.7956 17.7956 20.4090 20.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1836-0.0594 ( 997 PWs) bands (ev): -48.4818 -48.4818 -22.8065 -22.8065 -15.2222 -15.2222 -14.9841 -14.9841 5.0356 5.0356 8.2429 8.2429 12.5036 12.5036 15.3064 15.3064 15.7575 15.7575 17.6161 17.6161 20.2308 20.2308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0717 0.1485 ( 996 PWs) bands (ev): -48.4835 -48.4835 -22.7989 -22.7989 -15.2145 -15.2145 -14.9546 -14.9546 4.6795 4.6795 8.5842 8.5842 13.1752 13.1752 14.5977 14.5977 15.9856 15.9856 17.2907 17.2907 19.3661 19.3661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0717 0.2821 ( 1002 PWs) bands (ev): -48.4774 -48.4774 -22.8229 -22.8229 -15.2857 -15.2857 -14.9838 -14.9838 5.1395 5.1395 8.5369 8.5369 13.4025 13.4025 13.7369 13.7369 16.6331 16.6331 17.6129 17.6129 19.4915 19.4915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9518 0.9518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0717 0.4158 ( 1000 PWs) bands (ev): -48.4702 -48.4702 -22.8501 -22.8501 -15.3420 -15.3420 -15.0455 -15.0455 5.8222 5.8222 8.3309 8.3309 12.4960 12.4960 14.1649 14.1649 17.1506 17.1506 17.8666 17.8666 19.7474 19.7474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0717 0.5494 ( 1004 PWs) bands (ev): -48.4648 -48.4648 -22.8706 -22.8706 -15.3665 -15.3665 -15.1120 -15.1120 6.6172 6.6172 7.9291 7.9291 11.6636 11.6636 14.8333 14.8333 16.8780 16.8780 18.7622 18.7622 19.5890 19.5890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0717 0.6831 ( 1006 PWs) bands (ev): -48.4630 -48.4630 -22.8770 -22.8770 -15.3698 -15.3698 -15.1375 -15.1375 7.1307 7.1307 7.5511 7.5511 11.4030 11.4030 14.9590 14.9590 17.2356 17.2356 18.2378 18.2378 20.4823 20.4823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0717-0.5197 ( 1001 PWs) bands (ev): -48.4657 -48.4657 -22.8670 -22.8670 -15.3636 -15.3636 -15.0991 -15.0991 6.4396 6.4396 8.0353 8.0353 11.8068 11.8068 14.7242 14.7242 16.8849 16.8849 18.6160 18.6160 19.6295 19.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0717-0.3861 ( 1002 PWs) bands (ev): -48.4718 -48.4718 -22.8444 -22.8444 -15.3321 -15.3321 -15.0300 -15.0300 5.6558 5.6558 8.3932 8.3932 12.7313 12.7313 14.0017 14.0017 17.0931 17.0931 17.8353 17.8353 19.6361 19.6361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0717-0.2524 ( 1000 PWs) bands (ev): -48.4789 -48.4789 -22.8169 -22.8169 -15.2699 -15.2699 -14.9741 -14.9741 5.0154 5.0154 8.5585 8.5585 13.3572 13.3572 13.9267 13.9267 16.5123 16.5123 17.4669 17.4669 19.4923 19.4923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0717-0.1188 ( 994 PWs) bands (ev): -48.4844 -48.4844 -22.7951 -22.7951 -15.2007 -15.2007 -14.9526 -14.9526 4.6139 4.6139 8.5827 8.5827 13.1506 13.1506 14.7404 14.7404 15.8221 15.8221 17.3303 17.3303 19.3257 19.3257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0717 0.0148 ( 992 PWs) bands (ev): -48.4861 -48.4861 -22.7880 -22.7880 -15.1729 -15.1729 -14.9518 -14.9518 4.4980 4.4980 8.5742 8.5742 13.1245 13.1245 15.0403 15.0403 15.4420 15.4420 17.4585 17.4585 19.2521 19.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0536 0.2970 ( 1005 PWs) bands (ev): -48.4737 -48.4737 -22.8387 -22.8387 -15.3679 -15.3679 -14.9572 -14.9572 5.3552 5.3552 8.4587 8.4587 13.0643 13.0643 14.4707 14.4707 17.4984 17.4984 18.1461 18.1461 18.4510 18.4510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0536 0.4306 ( 1001 PWs) bands (ev): -48.4716 -48.4716 -22.8470 -22.8470 -15.3774 -15.3774 -14.9874 -14.9874 5.6354 5.6354 8.3498 8.3498 12.7928 12.7928 14.4437 14.4437 17.5919 17.5919 18.5252 18.5252 19.1869 19.1869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0536 0.5643 ( 1005 PWs) bands (ev): -48.4700 -48.4700 -22.8523 -22.8523 -15.3533 -15.3533 -15.0446 -15.0446 6.1646 6.1646 7.8446 7.8446 12.3324 12.3324 14.9648 14.9648 16.8248 16.8248 18.8592 18.8592 19.6245 19.6245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0536 0.6979 ( 1003 PWs) bands (ev): -48.4696 -48.4696 -22.8534 -22.8534 -15.3410 -15.3410 -15.0652 -15.0652 6.4164 6.4164 7.5860 7.5860 12.2017 12.2017 15.3682 15.3682 16.3163 16.3163 18.7308 18.7308 20.1191 20.1191 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0536 0.8316 ( 1005 PWs) bands (ev): -48.4706 -48.4706 -22.8505 -22.8505 -15.3663 -15.3663 -15.0190 -15.0190 5.9125 5.9125 8.0978 8.0978 12.5206 12.5206 14.6670 14.6670 17.2495 17.2495 18.8913 18.8913 19.3550 19.3550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0536-0.3712 ( 1006 PWs) bands (ev): -48.4725 -48.4725 -22.8437 -22.8437 -15.3785 -15.3785 -14.9685 -14.9685 5.4724 5.4724 8.4580 8.4580 12.9650 12.9650 14.4079 14.4079 17.6350 17.6350 18.2711 18.2711 18.7440 18.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0536-0.2376 ( 1005 PWs) bands (ev): -48.4747 -48.4747 -22.8346 -22.8346 -15.3505 -15.3505 -14.9593 -14.9593 5.3287 5.3287 8.3641 8.3641 13.0654 13.0654 14.5266 14.5266 17.2765 17.2765 18.2073 18.2073 18.4835 18.4835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0536-0.1039 ( 997 PWs) bands (ev): -48.4762 -48.4762 -22.8270 -22.8270 -15.2976 -15.2976 -14.9889 -14.9889 5.4153 5.4153 8.0188 8.0188 12.9180 12.9180 14.8370 14.8370 16.2796 16.2796 18.4017 18.4017 19.8187 19.8187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0536 0.0297 ( 992 PWs) bands (ev): -48.4766 -48.4766 -22.8250 -22.8250 -15.2778 -15.2778 -15.0034 -15.0034 5.4676 5.4676 7.8949 7.8949 12.8491 12.8491 15.2202 15.2202 15.6889 15.6889 18.5049 18.5049 20.7220 20.7220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0536 0.1633 ( 999 PWs) bands (ev): -48.4756 -48.4756 -22.8299 -22.8299 -15.3213 -15.3213 -14.9733 -14.9733 5.3618 5.3618 8.1749 8.1749 12.9973 12.9973 14.6414 14.6414 16.7729 16.7729 18.2886 18.2886 19.1088 19.1088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1655 0.3712 ( 1002 PWs) bands (ev): -48.4713 -48.4713 -22.8478 -22.8478 -15.3759 -15.3759 -14.9933 -14.9933 5.6850 5.6850 8.3086 8.3086 12.7402 12.7402 14.4725 14.4725 17.5475 17.5475 18.6013 18.6013 19.3078 19.3078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1655 0.5049 ( 998 PWs) bands (ev): -48.4708 -48.4708 -22.8506 -22.8506 -15.3585 -15.3585 -15.0332 -15.0332 6.0543 6.0543 8.0625 8.0625 12.2422 12.2422 14.9926 14.9926 17.3896 17.3896 18.7245 18.7245 19.1783 19.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1655 0.6385 ( 1000 PWs) bands (ev): -48.4706 -48.4706 -22.8517 -22.8517 -15.3310 -15.3310 -15.0736 -15.0736 6.4756 6.4756 7.6537 7.6537 11.9930 11.9930 15.5286 15.5286 16.5316 16.5316 18.9184 18.9184 19.7519 19.7519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1655 0.7722 ( 999 PWs) bands (ev): -48.4707 -48.4707 -22.8513 -22.8513 -15.3442 -15.3442 -15.0552 -15.0552 6.2684 6.2684 7.8598 7.8598 12.0923 12.0923 15.2394 15.2394 16.9718 16.9718 18.9285 18.9285 19.3022 19.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1655 0.9058 ( 1001 PWs) bands (ev): -48.4711 -48.4711 -22.8493 -22.8493 -15.3723 -15.3723 -15.0073 -15.0073 5.8188 5.8188 8.2506 8.2506 12.4974 12.4974 14.7102 14.7102 17.6467 17.6467 18.5373 18.5373 19.3064 19.3065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1655-0.2970 ( 1008 PWs) bands (ev): -48.4717 -48.4717 -22.8456 -22.8456 -15.3692 -15.3692 -14.9881 -14.9881 5.6007 5.6007 8.2504 8.2504 13.0762 13.0762 14.1271 14.1271 17.3602 17.3602 18.6617 18.6617 19.1717 19.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1655-0.1633 ( 999 PWs) bands (ev): -48.4722 -48.4722 -22.8408 -22.8408 -15.3296 -15.3296 -15.0117 -15.0117 5.6654 5.6654 7.8787 7.8787 13.3125 13.3125 13.9825 13.9825 16.7356 16.7356 18.4414 18.4414 20.0826 20.0826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1655-0.0297 ( 1001 PWs) bands (ev): -48.4725 -48.4725 -22.8382 -22.8382 -15.2901 -15.2901 -15.0452 -15.0452 5.8245 5.8245 7.5375 7.5375 12.9809 12.9809 14.9306 14.9306 15.6038 15.6038 18.4871 18.4871 21.2961 21.2962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1655 0.1039 ( 1002 PWs) bands (ev): -48.4724 -48.4724 -22.8393 -22.8393 -15.3083 -15.3083 -15.0294 -15.0294 5.7463 5.7463 7.6898 7.6898 13.1216 13.1216 14.3725 14.3725 16.2449 16.2449 18.4494 18.4494 20.7091 20.7091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1655 0.2376 ( 1003 PWs) bands (ev): -48.4719 -48.4719 -22.8434 -22.8434 -15.3550 -15.3550 -14.9940 -14.9940 5.5994 5.5994 8.1140 8.1140 13.3383 13.3383 13.8655 13.8655 17.1680 17.1680 18.5563 18.5563 19.4135 19.4135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2774 0.4455 ( 1002 PWs) bands (ev): -48.4684 -48.4684 -22.8594 -22.8594 -15.3654 -15.3654 -15.0658 -15.0658 6.3591 6.3591 7.9837 7.9837 11.8634 11.8634 15.1029 15.1029 17.4747 17.4747 18.0956 18.0956 19.5169 19.5169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2774 0.5791 ( 996 PWs) bands (ev): -48.4691 -48.4691 -22.8581 -22.8581 -15.3460 -15.3460 -15.0875 -15.0875 6.7284 6.7284 7.6774 7.6774 11.4603 11.4603 15.7704 15.7704 17.2121 17.2121 18.5583 18.5583 19.4117 19.4117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2774 0.7128 ( 998 PWs) bands (ev): -48.4692 -48.4692 -22.8579 -22.8579 -15.3412 -15.3412 -15.0928 -15.0928 6.8440 6.8440 7.5648 7.5648 11.3986 11.3986 15.9220 15.9220 17.0198 17.0198 18.8680 18.8680 19.4467 19.4468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2774 0.8464 ( 999 PWs) bands (ev): -48.4687 -48.4687 -22.8589 -22.8589 -15.3596 -15.3596 -15.0724 -15.0724 6.4689 6.4689 7.9088 7.9088 11.6975 11.6975 15.3486 15.3486 17.6839 17.6839 17.8789 17.8789 19.4685 19.4685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2774 0.9801 ( 1004 PWs) bands (ev): -48.4677 -48.4677 -22.8602 -22.8602 -15.3696 -15.3696 -15.0601 -15.0601 6.2115 6.2115 8.0036 8.0036 12.2434 12.2434 14.6003 14.6003 17.1135 17.1135 18.6852 18.6852 19.5945 19.5945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2774-0.2227 ( 1005 PWs) bands (ev): -48.4666 -48.4666 -22.8608 -22.8608 -15.3530 -15.3530 -15.0758 -15.0758 6.1997 6.1997 7.7070 7.7070 12.6647 12.6647 14.2105 14.2105 16.9129 16.9129 18.7587 18.7587 20.0814 20.0814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2774-0.0891 ( 1006 PWs) bands (ev): -48.4659 -48.4659 -22.8607 -22.8607 -15.3210 -15.3210 -15.1081 -15.1081 6.4232 6.4232 7.2080 7.2080 12.5882 12.5882 14.7627 14.7627 16.3255 16.3255 18.4264 18.4264 20.9703 20.9703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2774 0.0445 ( 1004 PWs) bands (ev): -48.4658 -48.4658 -22.8606 -22.8606 -15.3135 -15.3135 -15.1157 -15.1157 6.5188 6.5188 7.0657 7.0657 12.5473 12.5473 15.0467 15.0467 16.0284 16.0284 18.4039 18.4039 21.1876 21.1877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2774 0.1782 ( 1008 PWs) bands (ev): -48.4664 -48.4664 -22.8609 -22.8609 -15.3426 -15.3426 -15.0863 -15.0863 6.2519 6.2519 7.5475 7.5475 12.6783 12.6783 14.3000 14.3000 16.7988 16.7988 18.6010 18.6010 20.3842 20.3842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2774 0.3118 ( 1004 PWs) bands (ev): -48.4673 -48.4673 -22.8605 -22.8605 -15.3671 -15.3671 -15.0621 -15.0621 6.1788 6.1788 7.9441 7.9441 12.4275 12.4275 14.3888 14.3888 17.0273 17.0273 18.8786 18.8786 19.6517 19.6517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3894 0.5197 ( 1006 PWs) bands (ev): -48.4662 -48.4662 -22.8690 -22.8690 -15.3770 -15.3770 -15.0993 -15.0993 7.0967 7.0967 7.6723 7.6723 10.8146 10.8146 16.1966 16.1966 17.5395 17.5395 18.0178 18.0178 19.5914 19.5914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3894 0.6534 ( 999 PWs) bands (ev): -48.4672 -48.4672 -22.8666 -22.8666 -15.3794 -15.3794 -15.0881 -15.0881 7.2329 7.2329 7.5705 7.5705 10.5079 10.5079 17.0088 17.0088 17.5302 17.5302 18.6962 18.6962 19.4778 19.4778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3894 0.7870 ( 1010 PWs) bands (ev): -48.4666 -48.4666 -22.8683 -22.8683 -15.3780 -15.3780 -15.0954 -15.0954 7.1367 7.1367 7.6461 7.6461 10.7059 10.7059 16.4615 16.4615 17.7509 17.7509 17.9048 17.9048 19.5387 19.5387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3894 0.9207 ( 1007 PWs) bands (ev): -48.4646 -48.4646 -22.8727 -22.8727 -15.3715 -15.3715 -15.1183 -15.1183 6.9432 6.9432 7.7407 7.7407 11.3017 11.3017 15.2170 15.2170 17.0960 17.0960 18.4367 18.4367 19.8263 19.8263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3894 1.0543 ( 1004 PWs) bands (ev): -48.4620 -48.4620 -22.8782 -22.8782 -15.3615 -15.3615 -15.1471 -15.1471 6.7306 6.7306 7.7515 7.7515 11.7330 11.7330 14.7887 14.7887 16.8907 16.8907 18.8782 18.8782 19.8135 19.8135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3894-0.1485 ( 1006 PWs) bands (ev): -48.4598 -48.4598 -22.8829 -22.8829 -15.3543 -15.3543 -15.1684 -15.1684 6.5613 6.5613 7.6517 7.6517 11.6938 11.6938 15.4383 15.4383 16.8752 16.8752 18.7018 18.7018 20.0253 20.0253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3894-0.0148 ( 1008 PWs) bands (ev): -48.4588 -48.4588 -22.8849 -22.8849 -15.3523 -15.3523 -15.1761 -15.1761 6.4934 6.4934 7.5625 7.5625 11.6390 11.6390 16.1343 16.1343 16.6596 16.6596 18.2981 18.2981 20.9566 20.9566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3894 0.1188 ( 1006 PWs) bands (ev): -48.4594 -48.4594 -22.8836 -22.8836 -15.3535 -15.3535 -15.1712 -15.1712 6.5366 6.5366 7.6236 7.6236 11.6743 11.6743 15.6234 15.6234 16.8543 16.8543 18.5707 18.5707 20.2389 20.2389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3894 0.2524 ( 1004 PWs) bands (ev): -48.4614 -48.4614 -22.8794 -22.8794 -15.3594 -15.3594 -15.1530 -15.1530 6.6864 6.6864 7.7378 7.7378 11.7481 11.7481 14.8741 14.8741 16.8805 16.8805 18.9362 18.9362 19.7524 19.7524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3894 0.3861 ( 1005 PWs) bands (ev): -48.4640 -48.4640 -22.8738 -22.8738 -15.3694 -15.3694 -15.1246 -15.1246 6.8962 6.8962 7.7519 7.7519 11.4407 11.4407 15.0076 15.0076 17.0248 17.0248 18.5462 18.5462 19.8782 19.8782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.5013 0.5940 ( 996 PWs) bands (ev): -48.4658 -48.4658 -22.8716 -22.8716 -15.4092 -15.4092 -15.0740 -15.0740 7.2110 7.2110 7.8605 7.8605 9.9646 9.9646 17.2635 17.2635 17.8350 17.8350 19.1727 19.1727 19.2806 19.2806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.5013 0.7276 ( 998 PWs) bands (ev): -48.4660 -48.4660 -22.8713 -22.8713 -15.4104 -15.4104 -15.0712 -15.0712 7.1960 7.1960 7.8806 7.8806 9.9270 9.9270 17.4564 17.4564 17.8297 17.8297 19.1753 19.1753 19.3089 19.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.5013 0.8613 ( 1004 PWs) bands (ev): -48.4638 -48.4638 -22.8767 -22.8767 -15.3918 -15.3918 -15.1151 -15.1151 7.3731 7.3731 7.6393 7.6393 10.5127 10.5127 15.4966 15.4966 17.9581 17.9581 19.0839 19.0839 19.3874 19.3874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.5013 0.9949 ( 1004 PWs) bands (ev): -48.4602 -48.4602 -22.8857 -22.8857 -15.3661 -15.3661 -15.1785 -15.1785 6.9906 6.9906 7.9710 7.9710 11.2026 11.2026 14.3586 14.3586 17.9411 17.9411 18.9539 18.9539 19.8183 19.8183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.5013 1.1286 ( 1001 PWs) bands (ev): -48.4566 -48.4566 -22.8951 -22.8951 -15.3658 -15.3658 -15.2116 -15.2116 6.5222 6.5222 8.3929 8.3929 11.0209 11.0209 15.2612 15.2612 17.7666 17.7666 18.8560 18.8560 20.0436 20.0439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.5013-0.0742 ( 1015 PWs) bands (ev): -48.4542 -48.4542 -22.9016 -22.9016 -15.3891 -15.3891 -15.2068 -15.2068 6.2369 6.2369 8.5717 8.5717 10.7364 10.7364 16.9694 16.9694 17.6558 17.6558 18.5906 18.5906 19.8611 19.8611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.5013 0.0594 ( 1015 PWs) bands (ev): -48.4541 -48.4541 -22.9019 -22.9019 -15.3908 -15.3908 -15.2060 -15.2060 6.2210 6.2210 8.5775 8.5775 10.7238 10.7238 17.1090 17.1090 17.6667 17.6667 18.5313 18.5313 19.8826 19.8827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.5013 0.1930 ( 999 PWs) bands (ev): -48.4562 -48.4562 -22.8959 -22.8959 -15.3681 -15.3681 -15.2120 -15.2120 6.4792 6.4792 8.4266 8.4266 10.9758 10.9758 15.4490 15.4490 17.7464 17.7464 18.8458 18.8458 19.9850 19.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.5013 0.3267 ( 1004 PWs) bands (ev): -48.4598 -48.4598 -22.8868 -22.8868 -15.3641 -15.3641 -15.1846 -15.1846 6.9343 6.9343 8.0236 8.0236 11.2292 11.2292 14.3556 14.3556 17.9259 17.9259 18.9402 18.9402 19.8706 19.8706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.5013 0.4603 ( 1006 PWs) bands (ev): -48.4635 -48.4635 -22.8776 -22.8776 -15.3889 -15.3889 -15.1220 -15.1220 7.3657 7.3657 7.6392 7.6392 10.6026 10.6026 15.2999 15.2999 17.9683 17.9683 19.0703 19.0703 19.4242 19.4242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3941-0.0000 ( 990 PWs) bands (ev): -48.4674 -48.4674 -22.8655 -22.8655 -15.4056 -15.4056 -15.0496 -15.0496 7.2267 7.2267 7.5298 7.5298 10.0939 10.0939 17.3825 17.3825 17.9855 17.9855 18.5567 18.5567 20.3669 20.3669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3941 0.1336 ( 998 PWs) bands (ev): -48.4660 -48.4660 -22.8695 -22.8695 -15.3951 -15.3951 -15.0791 -15.0791 7.3219 7.3219 7.4988 7.4988 10.3389 10.3389 16.2383 16.2383 17.9402 17.9402 18.4399 18.4400 20.5284 20.5284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3941 0.2673 ( 1002 PWs) bands (ev): -48.4623 -48.4623 -22.8797 -22.8797 -15.3692 -15.3692 -15.1510 -15.1510 7.0461 7.0461 7.9059 7.9059 10.9840 10.9840 14.5706 14.5706 18.0836 18.0836 18.3964 18.3964 20.4781 20.4781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3941 0.4009 ( 999 PWs) bands (ev): -48.4577 -48.4577 -22.8923 -22.8923 -15.3545 -15.3545 -15.2158 -15.2158 6.6164 6.6164 8.5046 8.5046 11.0618 11.0618 14.5983 14.5983 17.9807 17.9807 18.3026 18.3026 19.9073 19.9074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3941 0.5346 ( 999 PWs) bands (ev): -48.4540 -48.4540 -22.9028 -22.9028 -15.3820 -15.3820 -15.2240 -15.2240 6.2772 6.2772 9.0147 9.0147 10.4313 10.4313 16.4486 16.4486 17.9972 17.9972 18.1876 18.1876 19.2239 19.2239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3941-0.6682 ( 1014 PWs) bands (ev): -48.4527 -48.4527 -22.9072 -22.9072 -15.4015 -15.4015 -15.2175 -15.2175 6.1512 6.1512 9.2166 9.2166 10.1437 10.1437 17.4610 17.4610 18.4284 18.4284 18.6892 18.6892 19.1517 19.1517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2821 0.0742 ( 995 PWs) bands (ev): -48.4703 -48.4703 -22.8534 -22.8534 -15.3581 -15.3581 -15.0492 -15.0492 6.7231 6.7231 7.5083 7.5083 10.9239 10.9239 16.4253 16.4253 17.3645 17.3645 18.0828 18.0828 20.5075 20.5076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2821 0.2079 ( 1000 PWs) bands (ev): -48.4673 -48.4673 -22.8624 -22.8624 -15.3533 -15.3533 -15.0930 -15.0930 6.6405 6.6405 7.8336 7.8336 11.2419 11.2419 15.3227 15.3227 17.1605 17.1605 18.1094 18.1094 20.1096 20.1096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2821 0.3415 ( 999 PWs) bands (ev): -48.4627 -48.4627 -22.8761 -22.8761 -15.3498 -15.3498 -15.1536 -15.1536 6.5337 6.5337 8.2044 8.2044 11.5619 11.5619 14.6142 14.6142 16.8384 16.8384 18.1151 18.1151 20.2559 20.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2821 0.4752 ( 1004 PWs) bands (ev): -48.4583 -48.4583 -22.8896 -22.8896 -15.3589 -15.3589 -15.1965 -15.1965 6.4287 6.4287 8.4444 8.4444 11.2322 11.2322 15.3760 15.3760 16.9248 16.9248 17.9642 17.9642 19.9601 19.9601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2821 0.6088 ( 1001 PWs) bands (ev): -48.4556 -48.4556 -22.8975 -22.8975 -15.3743 -15.3743 -15.2100 -15.2100 6.3716 6.3716 8.5046 8.5046 10.8937 10.8937 16.0112 16.0112 17.5528 17.5528 18.6761 18.6761 19.4642 19.4643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2821-0.5940 ( 999 PWs) bands (ev): -48.4557 -48.4557 -22.8970 -22.8970 -15.3730 -15.3730 -15.2094 -15.2094 6.3750 6.3750 8.5034 8.5034 10.9147 10.9147 15.9880 15.9880 17.4844 17.4844 18.5764 18.5764 19.4504 19.4504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2821-0.4603 ( 1002 PWs) bands (ev): -48.4587 -48.4587 -22.8883 -22.8883 -15.3571 -15.3571 -15.1933 -15.1933 6.4387 6.4387 8.4276 8.4276 11.2843 11.2843 15.2540 15.2540 16.8886 16.8886 17.9526 17.9526 20.0288 20.0288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2821-0.3267 ( 997 PWs) bands (ev): -48.4633 -48.4633 -22.8744 -22.8744 -15.3497 -15.3497 -15.1471 -15.1471 6.5464 6.5464 8.1671 8.1671 11.5563 11.5563 14.6197 14.6197 16.8561 16.8561 18.1418 18.1418 20.2371 20.2371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2821-0.1930 ( 997 PWs) bands (ev): -48.4678 -48.4678 -22.8610 -22.8610 -15.3539 -15.3539 -15.0866 -15.0866 6.6510 6.6510 7.7912 7.7912 11.1936 11.1936 15.4568 15.4568 17.2158 17.2158 18.0723 18.0723 20.1234 20.1234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2821-0.0594 ( 992 PWs) bands (ev): -48.4705 -48.4705 -22.8529 -22.8529 -15.3583 -15.3583 -15.0465 -15.0465 6.7295 6.7295 7.4862 7.4862 10.9074 10.9074 16.5106 16.5106 17.3215 17.3215 18.1399 18.1399 20.5907 20.5907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1702 0.1485 ( 997 PWs) bands (ev): -48.4730 -48.4730 -22.8415 -22.8415 -15.3200 -15.3200 -15.0359 -15.0359 5.9708 5.9708 7.9550 7.9550 11.9056 11.9056 15.2428 15.2428 17.0349 17.0349 17.9800 17.9800 20.2263 20.2263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1702 0.2821 ( 997 PWs) bands (ev): -48.4693 -48.4693 -22.8539 -22.8539 -15.3473 -15.3473 -15.0578 -15.0578 5.9834 5.9834 8.2411 8.2411 12.2404 12.2404 14.4091 14.4091 17.1172 17.1172 17.9946 17.9946 19.8063 19.8063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1702 0.4158 ( 1003 PWs) bands (ev): -48.4649 -48.4649 -22.8681 -22.8681 -15.3630 -15.3630 -15.1000 -15.1000 6.1696 6.1696 8.2212 8.2212 12.2612 12.2612 14.2021 14.2021 17.1120 17.1120 18.0187 18.0187 19.9881 19.9881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1702 0.5494 ( 1002 PWs) bands (ev): -48.4615 -48.4615 -22.8785 -22.8785 -15.3604 -15.3604 -15.1468 -15.1468 6.5217 6.5217 7.8573 7.8573 11.8425 11.8425 14.8161 14.8161 16.9284 16.9284 18.7788 18.7788 19.6609 19.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1702 0.6831 ( 1001 PWs) bands (ev): -48.4604 -48.4604 -22.8817 -22.8817 -15.3556 -15.3556 -15.1655 -15.1655 6.7496 6.7496 7.6023 7.6023 11.6780 11.6780 15.1403 15.1403 16.8531 16.8531 18.9104 18.9104 20.0687 20.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1702-0.5197 ( 1001 PWs) bands (ev): -48.4621 -48.4621 -22.8767 -22.8767 -15.3620 -15.3620 -15.1375 -15.1375 6.4353 6.4353 7.9541 7.9541 11.9290 11.9290 14.6664 14.6664 16.9765 16.9765 18.5686 18.5686 19.7409 19.7409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1702-0.3861 ( 1000 PWs) bands (ev): -48.4658 -48.4658 -22.8651 -22.8651 -15.3612 -15.3612 -15.0893 -15.0893 6.1116 6.1116 8.2611 8.2611 12.3210 12.3210 14.1467 14.1467 17.1055 17.1055 17.9918 17.9918 19.9642 19.9642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1702-0.2524 ( 999 PWs) bands (ev): -48.4702 -48.4702 -22.8508 -22.8508 -15.3417 -15.3417 -15.0510 -15.0510 5.9677 5.9677 8.1942 8.1942 12.1633 12.1633 14.5787 14.5787 17.1588 17.1588 17.9422 17.9422 19.8361 19.8361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1702-0.1188 ( 996 PWs) bands (ev): -48.4736 -48.4736 -22.8395 -22.8395 -15.3145 -15.3145 -15.0336 -15.0336 5.9824 5.9824 7.8849 7.8849 11.8527 11.8527 15.4268 15.4268 16.8818 16.8818 18.1011 18.1011 20.3878 20.3878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1702 0.0148 ( 997 PWs) bands (ev): -48.4747 -48.4747 -22.8359 -22.8359 -15.3036 -15.3036 -15.0306 -15.0306 6.0163 6.0163 7.7371 7.7371 11.7608 11.7608 15.9859 15.9859 16.3269 16.3269 18.4095 18.4095 20.9595 20.9596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0583 0.2227 ( 998 PWs) bands (ev): -48.4744 -48.4744 -22.8358 -22.8358 -15.3371 -15.3371 -14.9845 -14.9845 5.4674 5.4674 8.3373 8.3373 12.7822 12.7822 14.4787 14.4787 17.3087 17.3087 17.9691 17.9691 19.3553 19.3553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0583 0.3564 ( 1003 PWs) bands (ev): -48.4710 -48.4710 -22.8483 -22.8483 -15.3708 -15.3708 -15.0001 -15.0001 5.6111 5.6111 8.4271 8.4271 13.2521 13.2521 13.6096 13.6096 17.6363 17.6363 18.2177 18.2177 19.3125 19.3125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0583 0.4900 ( 1003 PWs) bands (ev): -48.4678 -48.4678 -22.8588 -22.8588 -15.3697 -15.3697 -15.0504 -15.0504 6.0428 6.0428 8.0516 8.0516 12.6310 12.6310 14.1308 14.1308 17.1701 17.1701 18.7844 18.7844 19.7305 19.7305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0583 0.6237 ( 1004 PWs) bands (ev): -48.4660 -48.4660 -22.8642 -22.8642 -15.3506 -15.3506 -15.0981 -15.0981 6.6767 6.6767 7.3862 7.3862 12.1603 12.1603 14.9855 14.9855 16.4486 16.4486 18.8274 18.8274 20.1579 20.1579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0583 0.7573 ( 1004 PWs) bands (ev): -48.4664 -48.4664 -22.8631 -22.8631 -15.3562 -15.3562 -15.0864 -15.0864 6.4624 6.4624 7.6104 7.6104 12.2578 12.2578 14.7346 14.7346 16.6690 16.6690 18.9110 18.9110 19.8921 19.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0583-0.4455 ( 1001 PWs) bands (ev): -48.4687 -48.4687 -22.8557 -22.8557 -15.3737 -15.3737 -15.0313 -15.0313 5.8677 5.8677 8.2259 8.2259 12.8896 12.8896 13.8470 13.8470 17.3869 17.3869 18.5580 18.5580 19.8009 19.8009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0583-0.3118 ( 1003 PWs) bands (ev): -48.4721 -48.4721 -22.8441 -22.8441 -15.3631 -15.3631 -14.9903 -14.9903 5.5323 5.5323 8.4453 8.4453 13.0898 13.0898 13.8945 13.8945 17.6627 17.6627 18.0476 18.0476 19.1720 19.1720 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 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0583-0.1782 ( 999 PWs) bands (ev): -48.4753 -48.4753 -22.8322 -22.8322 -15.3207 -15.3207 -14.9880 -14.9880 5.4726 5.4726 8.2363 8.2363 12.6662 12.6662 14.7296 14.7296 16.9778 16.9778 18.0958 18.0958 19.6020 19.6020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0583-0.0445 ( 991 PWs) bands (ev): -48.4771 -48.4771 -22.8251 -22.8251 -15.2791 -15.2791 -15.0064 -15.0064 5.5424 5.5424 7.9619 7.9619 12.4721 12.4721 15.4091 15.4091 16.0081 16.0081 18.4669 18.4669 20.6425 20.6425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0583 0.0891 ( 996 PWs) bands (ev): -48.4767 -48.4767 -22.8266 -22.8266 -15.2894 -15.2894 -15.0009 -15.0009 5.5204 5.5204 8.0296 8.0296 12.5112 12.5112 15.1824 15.1824 16.3096 16.3096 18.3740 18.3740 20.2896 20.2896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.7775 ev ! total energy = -127.60729361 Ry Harris-Foulkes estimate = -127.60729361 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -19.76809690 Ry hartree contribution = 14.84804968 Ry xc contribution = -43.11498307 Ry ewald contribution = -79.57222099 Ry smearing contrib. (-TS) = -0.00004232 Ry convergence has been achieved in 6 iterations Writing output data file HfH2.save init_run : 2.14s CPU 2.33s WALL ( 1 calls) electrons : 48.51s CPU 50.73s WALL ( 1 calls) Called by init_run: wfcinit : 1.98s CPU 2.09s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 41.08s CPU 43.08s WALL ( 7 calls) sum_band : 7.32s CPU 7.51s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.01s WALL ( 7 calls) newd : 0.09s CPU 0.09s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 5850 calls) cegterg : 40.02s CPU 41.38s WALL ( 2730 calls) Called by sum_band: sum_band:bec : 2.68s CPU 2.71s WALL ( 2730 calls) addusdens : 0.04s CPU 0.04s WALL ( 7 calls) Called by *egterg: h_psi : 23.38s CPU 24.20s WALL ( 9297 calls) s_psi : 0.68s CPU 0.66s WALL ( 9297 calls) g_psi : 0.02s CPU 0.03s WALL ( 6177 calls) cdiaghg : 14.94s CPU 15.34s WALL ( 8517 calls) cegterg:over : 0.89s CPU 0.92s WALL ( 6177 calls) cegterg:upda : 0.62s CPU 0.69s WALL ( 6177 calls) cegterg:last : 0.32s CPU 0.35s WALL ( 2730 calls) cdiaghg:chol : 0.88s CPU 0.88s WALL ( 8517 calls) cdiaghg:inve : 0.16s CPU 0.19s WALL ( 8517 calls) cdiaghg:para : 1.08s CPU 1.12s WALL ( 17034 calls) Called by h_psi: h_psi:vloc : 21.72s CPU 22.47s WALL ( 9297 calls) h_psi:vnl : 1.64s CPU 1.70s WALL ( 9297 calls) add_vuspsi : 0.86s CPU 0.90s WALL ( 9297 calls) General routines calbec : 0.98s CPU 1.03s WALL ( 12027 calls) fft : 0.01s CPU 0.02s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 24.60s CPU 25.50s WALL ( 742776 calls) interpolate : 0.00s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 13.42s CPU 13.82s WALL ( 743043 calls) PWSCF : 0m56.37s CPU 1m 4.98s WALL This run was terminated on: 18:53:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=