Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 9:42 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 21 21 7 326 326 65 Max 22 22 8 328 328 67 Sum 759 759 265 11777 11777 2381 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 5.4822 a.u. unit-cell volume = 121.6861 (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 = 80.0000 Ry charge density cutoff = 320.0000 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)= 5.482241 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.448798 celldm(5)= -0.448798 celldm(6)= -0.102405 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.102405 0.994743 0.000000 ) a(3) = ( -0.448798 -0.497371 0.742430 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.102946 0.673464 ) b(2) = ( 0.000000 1.005285 0.673464 ) b(3) = ( 0.000000 0.000000 1.346928 ) PseudoPot. # 1 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 PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Ti 12.00 47.86700 Ti( 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= 532 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0009091 k( 2) = ( 0.0000000 0.0000000 0.1224480), wk = 0.0018182 k( 3) = ( 0.0000000 0.0000000 0.2448960), wk = 0.0018182 k( 4) = ( 0.0000000 0.0000000 0.3673440), wk = 0.0018182 k( 5) = ( 0.0000000 0.0000000 0.4897920), wk = 0.0018182 k( 6) = ( 0.0000000 0.0000000 0.6122401), wk = 0.0018182 k( 7) = ( 0.0000000 0.1005285 0.0673464), wk = 0.0018182 k( 8) = ( 0.0000000 0.1005285 0.1897944), wk = 0.0018182 k( 9) = ( 0.0000000 0.1005285 0.3122424), wk = 0.0018182 k( 10) = ( 0.0000000 0.1005285 0.4346904), wk = 0.0018182 k( 11) = ( 0.0000000 0.1005285 0.5571384), wk = 0.0018182 k( 12) = ( 0.0000000 0.1005285 0.6795865), wk = 0.0018182 k( 13) = ( 0.0000000 0.1005285 -0.5448936), wk = 0.0018182 k( 14) = ( 0.0000000 0.1005285 -0.4224456), wk = 0.0018182 k( 15) = ( 0.0000000 0.1005285 -0.2999976), wk = 0.0018182 k( 16) = ( 0.0000000 0.1005285 -0.1775496), wk = 0.0018182 k( 17) = ( 0.0000000 0.1005285 -0.0551016), wk = 0.0018182 k( 18) = ( 0.0000000 0.2010570 0.1346928), wk = 0.0018182 k( 19) = ( 0.0000000 0.2010570 0.2571408), wk = 0.0018182 k( 20) = ( 0.0000000 0.2010570 0.3795888), wk = 0.0018182 k( 21) = ( 0.0000000 0.2010570 0.5020368), wk = 0.0018182 k( 22) = ( 0.0000000 0.2010570 0.6244849), wk = 0.0018182 k( 23) = ( 0.0000000 0.2010570 0.7469329), wk = 0.0018182 k( 24) = ( 0.0000000 0.2010570 -0.4775472), wk = 0.0018182 k( 25) = ( 0.0000000 0.2010570 -0.3550992), wk = 0.0018182 k( 26) = ( 0.0000000 0.2010570 -0.2326512), wk = 0.0018182 k( 27) = ( 0.0000000 0.2010570 -0.1102032), wk = 0.0018182 k( 28) = ( 0.0000000 0.2010570 0.0122448), wk = 0.0018182 k( 29) = ( 0.0000000 0.3015855 0.2020392), wk = 0.0018182 k( 30) = ( 0.0000000 0.3015855 0.3244872), wk = 0.0018182 k( 31) = ( 0.0000000 0.3015855 0.4469352), wk = 0.0018182 k( 32) = ( 0.0000000 0.3015855 0.5693832), wk = 0.0018182 k( 33) = ( 0.0000000 0.3015855 0.6918313), wk = 0.0018182 k( 34) = ( 0.0000000 0.3015855 0.8142793), wk = 0.0018182 k( 35) = ( 0.0000000 0.3015855 -0.4102008), wk = 0.0018182 k( 36) = ( 0.0000000 0.3015855 -0.2877528), wk = 0.0018182 k( 37) = ( 0.0000000 0.3015855 -0.1653048), wk = 0.0018182 k( 38) = ( 0.0000000 0.3015855 -0.0428568), wk = 0.0018182 k( 39) = ( 0.0000000 0.3015855 0.0795912), wk = 0.0018182 k( 40) = ( 0.0000000 0.4021140 0.2693856), wk = 0.0018182 k( 41) = ( 0.0000000 0.4021140 0.3918336), wk = 0.0018182 k( 42) = ( 0.0000000 0.4021140 0.5142816), wk = 0.0018182 k( 43) = ( 0.0000000 0.4021140 0.6367297), wk = 0.0018182 k( 44) = ( 0.0000000 0.4021140 0.7591777), wk = 0.0018182 k( 45) = ( 0.0000000 0.4021140 0.8816257), wk = 0.0018182 k( 46) = ( 0.0000000 0.4021140 -0.3428544), wk = 0.0018182 k( 47) = ( 0.0000000 0.4021140 -0.2204064), wk = 0.0018182 k( 48) = ( 0.0000000 0.4021140 -0.0979584), wk = 0.0018182 k( 49) = ( 0.0000000 0.4021140 0.0244896), wk = 0.0018182 k( 50) = ( 0.0000000 0.4021140 0.1469376), wk = 0.0018182 k( 51) = ( 0.0000000 -0.5026425 -0.3367320), wk = 0.0009091 k( 52) = ( 0.0000000 -0.5026425 -0.2142840), wk = 0.0018182 k( 53) = ( 0.0000000 -0.5026425 -0.0918360), wk = 0.0018182 k( 54) = ( 0.0000000 -0.5026425 0.0306120), wk = 0.0018182 k( 55) = ( 0.0000000 -0.5026425 0.1530600), wk = 0.0018182 k( 56) = ( 0.0000000 -0.5026425 0.2755080), wk = 0.0018182 k( 57) = ( 0.1000000 0.0102946 0.0673464), wk = 0.0018182 k( 58) = ( 0.1000000 0.0102946 0.1897944), wk = 0.0018182 k( 59) = ( 0.1000000 0.0102946 0.3122424), wk = 0.0018182 k( 60) = ( 0.1000000 0.0102946 0.4346904), wk = 0.0018182 k( 61) = ( 0.1000000 0.0102946 0.5571384), wk = 0.0018182 k( 62) = ( 0.1000000 0.0102946 0.6795865), wk = 0.0018182 k( 63) = ( 0.1000000 0.0102946 -0.5448936), wk = 0.0018182 k( 64) = ( 0.1000000 0.0102946 -0.4224456), wk = 0.0018182 k( 65) = ( 0.1000000 0.0102946 -0.2999976), wk = 0.0018182 k( 66) = ( 0.1000000 0.0102946 -0.1775496), wk = 0.0018182 k( 67) = ( 0.1000000 0.0102946 -0.0551016), wk = 0.0018182 k( 68) = ( 0.1000000 0.1108231 0.1346928), wk = 0.0018182 k( 69) = ( 0.1000000 0.1108231 0.2571408), wk = 0.0018182 k( 70) = ( 0.1000000 0.1108231 0.3795888), wk = 0.0018182 k( 71) = ( 0.1000000 0.1108231 0.5020368), wk = 0.0018182 k( 72) = ( 0.1000000 0.1108231 0.6244849), wk = 0.0018182 k( 73) = ( 0.1000000 0.1108231 0.7469329), wk = 0.0018182 k( 74) = ( 0.1000000 0.1108231 -0.4775472), wk = 0.0018182 k( 75) = ( 0.1000000 0.1108231 -0.3550992), wk = 0.0018182 k( 76) = ( 0.1000000 0.1108231 -0.2326512), wk = 0.0018182 k( 77) = ( 0.1000000 0.1108231 -0.1102032), wk = 0.0018182 k( 78) = ( 0.1000000 0.1108231 0.0122448), wk = 0.0018182 k( 79) = ( 0.1000000 0.2113516 0.2020392), wk = 0.0018182 k( 80) = ( 0.1000000 0.2113516 0.3244872), wk = 0.0018182 k( 81) = ( 0.1000000 0.2113516 0.4469352), wk = 0.0018182 k( 82) = ( 0.1000000 0.2113516 0.5693832), wk = 0.0018182 k( 83) = ( 0.1000000 0.2113516 0.6918313), wk = 0.0018182 k( 84) = ( 0.1000000 0.2113516 0.8142793), wk = 0.0018182 k( 85) = ( 0.1000000 0.2113516 -0.4102008), wk = 0.0018182 k( 86) = ( 0.1000000 0.2113516 -0.2877528), wk = 0.0018182 k( 87) = ( 0.1000000 0.2113516 -0.1653048), wk = 0.0018182 k( 88) = ( 0.1000000 0.2113516 -0.0428568), wk = 0.0018182 k( 89) = ( 0.1000000 0.2113516 0.0795912), wk = 0.0018182 k( 90) = ( 0.1000000 0.3118801 0.2693856), wk = 0.0018182 k( 91) = ( 0.1000000 0.3118801 0.3918336), wk = 0.0018182 k( 92) = ( 0.1000000 0.3118801 0.5142816), wk = 0.0018182 k( 93) = ( 0.1000000 0.3118801 0.6367297), wk = 0.0018182 k( 94) = ( 0.1000000 0.3118801 0.7591777), wk = 0.0018182 k( 95) = ( 0.1000000 0.3118801 0.8816257), wk = 0.0018182 k( 96) = ( 0.1000000 0.3118801 -0.3428544), wk = 0.0018182 k( 97) = ( 0.1000000 0.3118801 -0.2204064), wk = 0.0018182 k( 98) = ( 0.1000000 0.3118801 -0.0979584), wk = 0.0018182 k( 99) = ( 0.1000000 0.3118801 0.0244896), wk = 0.0018182 k( 100) = ( 0.1000000 0.3118801 0.1469376), wk = 0.0018182 k( 101) = ( 0.1000000 0.4124086 0.3367320), wk = 0.0018182 k( 102) = ( 0.1000000 0.4124086 0.4591800), wk = 0.0018182 k( 103) = ( 0.1000000 0.4124086 0.5816281), wk = 0.0018182 k( 104) = ( 0.1000000 0.4124086 0.7040761), wk = 0.0018182 k( 105) = ( 0.1000000 0.4124086 0.8265241), wk = 0.0018182 k( 106) = ( 0.1000000 0.4124086 0.9489721), wk = 0.0018182 k( 107) = ( 0.1000000 0.4124086 -0.2755080), wk = 0.0018182 k( 108) = ( 0.1000000 0.4124086 -0.1530600), wk = 0.0018182 k( 109) = ( 0.1000000 0.4124086 -0.0306120), wk = 0.0018182 k( 110) = ( 0.1000000 0.4124086 0.0918360), wk = 0.0018182 k( 111) = ( 0.1000000 0.4124086 0.2142840), wk = 0.0018182 k( 112) = ( 0.1000000 -0.4923479 -0.2693856), wk = 0.0018182 k( 113) = ( 0.1000000 -0.4923479 -0.1469376), wk = 0.0018182 k( 114) = ( 0.1000000 -0.4923479 -0.0244896), wk = 0.0018182 k( 115) = ( 0.1000000 -0.4923479 0.0979584), wk = 0.0018182 k( 116) = ( 0.1000000 -0.4923479 0.2204064), wk = 0.0018182 k( 117) = ( 0.1000000 -0.4923479 0.3428544), wk = 0.0018182 k( 118) = ( 0.1000000 -0.4923479 -0.8816257), wk = 0.0018182 k( 119) = ( 0.1000000 -0.4923479 -0.7591777), wk = 0.0018182 k( 120) = ( 0.1000000 -0.4923479 -0.6367297), wk = 0.0018182 k( 121) = ( 0.1000000 -0.4923479 -0.5142816), wk = 0.0018182 k( 122) = ( 0.1000000 -0.4923479 -0.3918336), wk = 0.0018182 k( 123) = ( 0.1000000 -0.3918194 -0.2020392), wk = 0.0018182 k( 124) = ( 0.1000000 -0.3918194 -0.0795912), wk = 0.0018182 k( 125) = ( 0.1000000 -0.3918194 0.0428568), wk = 0.0018182 k( 126) = ( 0.1000000 -0.3918194 0.1653048), wk = 0.0018182 k( 127) = ( 0.1000000 -0.3918194 0.2877528), wk = 0.0018182 k( 128) = ( 0.1000000 -0.3918194 0.4102008), wk = 0.0018182 k( 129) = ( 0.1000000 -0.3918194 -0.8142793), wk = 0.0018182 k( 130) = ( 0.1000000 -0.3918194 -0.6918313), wk = 0.0018182 k( 131) = ( 0.1000000 -0.3918194 -0.5693832), wk = 0.0018182 k( 132) = ( 0.1000000 -0.3918194 -0.4469352), wk = 0.0018182 k( 133) = ( 0.1000000 -0.3918194 -0.3244872), wk = 0.0018182 k( 134) = ( 0.1000000 -0.2912909 -0.1346928), wk = 0.0018182 k( 135) = ( 0.1000000 -0.2912909 -0.0122448), wk = 0.0018182 k( 136) = ( 0.1000000 -0.2912909 0.1102032), wk = 0.0018182 k( 137) = ( 0.1000000 -0.2912909 0.2326512), wk = 0.0018182 k( 138) = ( 0.1000000 -0.2912909 0.3550992), wk = 0.0018182 k( 139) = ( 0.1000000 -0.2912909 0.4775472), wk = 0.0018182 k( 140) = ( 0.1000000 -0.2912909 -0.7469329), wk = 0.0018182 k( 141) = ( 0.1000000 -0.2912909 -0.6244849), wk = 0.0018182 k( 142) = ( 0.1000000 -0.2912909 -0.5020368), wk = 0.0018182 k( 143) = ( 0.1000000 -0.2912909 -0.3795888), wk = 0.0018182 k( 144) = ( 0.1000000 -0.2912909 -0.2571408), wk = 0.0018182 k( 145) = ( 0.1000000 -0.1907624 -0.0673464), wk = 0.0018182 k( 146) = ( 0.1000000 -0.1907624 0.0551016), wk = 0.0018182 k( 147) = ( 0.1000000 -0.1907624 0.1775496), wk = 0.0018182 k( 148) = ( 0.1000000 -0.1907624 0.2999976), wk = 0.0018182 k( 149) = ( 0.1000000 -0.1907624 0.4224456), wk = 0.0018182 k( 150) = ( 0.1000000 -0.1907624 0.5448936), wk = 0.0018182 k( 151) = ( 0.1000000 -0.1907624 -0.6795865), wk = 0.0018182 k( 152) = ( 0.1000000 -0.1907624 -0.5571384), wk = 0.0018182 k( 153) = ( 0.1000000 -0.1907624 -0.4346904), wk = 0.0018182 k( 154) = ( 0.1000000 -0.1907624 -0.3122424), wk = 0.0018182 k( 155) = ( 0.1000000 -0.1907624 -0.1897944), wk = 0.0018182 k( 156) = ( 0.1000000 -0.0902339 0.0000000), wk = 0.0018182 k( 157) = ( 0.1000000 -0.0902339 0.1224480), wk = 0.0036364 k( 158) = ( 0.1000000 -0.0902339 0.2448960), wk = 0.0036364 k( 159) = ( 0.1000000 -0.0902339 0.3673440), wk = 0.0036364 k( 160) = ( 0.1000000 -0.0902339 0.4897920), wk = 0.0036364 k( 161) = ( 0.1000000 -0.0902339 0.6122401), wk = 0.0036364 k( 162) = ( 0.2000000 0.0205892 0.1346928), wk = 0.0018182 k( 163) = ( 0.2000000 0.0205892 0.2571408), wk = 0.0018182 k( 164) = ( 0.2000000 0.0205892 0.3795888), wk = 0.0018182 k( 165) = ( 0.2000000 0.0205892 0.5020368), wk = 0.0018182 k( 166) = ( 0.2000000 0.0205892 0.6244849), wk = 0.0018182 k( 167) = ( 0.2000000 0.0205892 0.7469329), wk = 0.0018182 k( 168) = ( 0.2000000 0.0205892 -0.4775472), wk = 0.0018182 k( 169) = ( 0.2000000 0.0205892 -0.3550992), wk = 0.0018182 k( 170) = ( 0.2000000 0.0205892 -0.2326512), wk = 0.0018182 k( 171) = ( 0.2000000 0.0205892 -0.1102032), wk = 0.0018182 k( 172) = ( 0.2000000 0.0205892 0.0122448), wk = 0.0018182 k( 173) = ( 0.2000000 0.1211177 0.2020392), wk = 0.0018182 k( 174) = ( 0.2000000 0.1211177 0.3244872), wk = 0.0018182 k( 175) = ( 0.2000000 0.1211177 0.4469352), wk = 0.0018182 k( 176) = ( 0.2000000 0.1211177 0.5693832), wk = 0.0018182 k( 177) = ( 0.2000000 0.1211177 0.6918313), wk = 0.0018182 k( 178) = ( 0.2000000 0.1211177 0.8142793), wk = 0.0018182 k( 179) = ( 0.2000000 0.1211177 -0.4102008), wk = 0.0018182 k( 180) = ( 0.2000000 0.1211177 -0.2877528), wk = 0.0018182 k( 181) = ( 0.2000000 0.1211177 -0.1653048), wk = 0.0018182 k( 182) = ( 0.2000000 0.1211177 -0.0428568), wk = 0.0018182 k( 183) = ( 0.2000000 0.1211177 0.0795912), wk = 0.0018182 k( 184) = ( 0.2000000 0.2216462 0.2693856), wk = 0.0018182 k( 185) = ( 0.2000000 0.2216462 0.3918336), wk = 0.0018182 k( 186) = ( 0.2000000 0.2216462 0.5142816), wk = 0.0018182 k( 187) = ( 0.2000000 0.2216462 0.6367297), wk = 0.0018182 k( 188) = ( 0.2000000 0.2216462 0.7591777), wk = 0.0018182 k( 189) = ( 0.2000000 0.2216462 0.8816257), wk = 0.0018182 k( 190) = ( 0.2000000 0.2216462 -0.3428544), wk = 0.0018182 k( 191) = ( 0.2000000 0.2216462 -0.2204064), wk = 0.0018182 k( 192) = ( 0.2000000 0.2216462 -0.0979584), wk = 0.0018182 k( 193) = ( 0.2000000 0.2216462 0.0244896), wk = 0.0018182 k( 194) = ( 0.2000000 0.2216462 0.1469376), wk = 0.0018182 k( 195) = ( 0.2000000 0.3221747 0.3367320), wk = 0.0018182 k( 196) = ( 0.2000000 0.3221747 0.4591800), wk = 0.0018182 k( 197) = ( 0.2000000 0.3221747 0.5816281), wk = 0.0018182 k( 198) = ( 0.2000000 0.3221747 0.7040761), wk = 0.0018182 k( 199) = ( 0.2000000 0.3221747 0.8265241), wk = 0.0018182 k( 200) = ( 0.2000000 0.3221747 0.9489721), wk = 0.0018182 k( 201) = ( 0.2000000 0.3221747 -0.2755080), wk = 0.0018182 k( 202) = ( 0.2000000 0.3221747 -0.1530600), wk = 0.0018182 k( 203) = ( 0.2000000 0.3221747 -0.0306120), wk = 0.0018182 k( 204) = ( 0.2000000 0.3221747 0.0918360), wk = 0.0018182 k( 205) = ( 0.2000000 0.3221747 0.2142840), wk = 0.0018182 k( 206) = ( 0.2000000 0.4227032 0.4040784), wk = 0.0018182 k( 207) = ( 0.2000000 0.4227032 0.5265264), wk = 0.0018182 k( 208) = ( 0.2000000 0.4227032 0.6489745), wk = 0.0018182 k( 209) = ( 0.2000000 0.4227032 0.7714225), wk = 0.0018182 k( 210) = ( 0.2000000 0.4227032 0.8938705), wk = 0.0018182 k( 211) = ( 0.2000000 0.4227032 1.0163185), wk = 0.0018182 k( 212) = ( 0.2000000 0.4227032 -0.2081616), wk = 0.0018182 k( 213) = ( 0.2000000 0.4227032 -0.0857136), wk = 0.0018182 k( 214) = ( 0.2000000 0.4227032 0.0367344), wk = 0.0018182 k( 215) = ( 0.2000000 0.4227032 0.1591824), wk = 0.0018182 k( 216) = ( 0.2000000 0.4227032 0.2816304), wk = 0.0018182 k( 217) = ( 0.2000000 -0.4820533 -0.2020392), wk = 0.0018182 k( 218) = ( 0.2000000 -0.4820533 -0.0795912), wk = 0.0018182 k( 219) = ( 0.2000000 -0.4820533 0.0428568), wk = 0.0018182 k( 220) = ( 0.2000000 -0.4820533 0.1653048), wk = 0.0018182 k( 221) = ( 0.2000000 -0.4820533 0.2877528), wk = 0.0018182 k( 222) = ( 0.2000000 -0.4820533 0.4102008), wk = 0.0018182 k( 223) = ( 0.2000000 -0.4820533 -0.8142793), wk = 0.0018182 k( 224) = ( 0.2000000 -0.4820533 -0.6918313), wk = 0.0018182 k( 225) = ( 0.2000000 -0.4820533 -0.5693832), wk = 0.0018182 k( 226) = ( 0.2000000 -0.4820533 -0.4469352), wk = 0.0018182 k( 227) = ( 0.2000000 -0.4820533 -0.3244872), wk = 0.0018182 k( 228) = ( 0.2000000 -0.3815248 -0.1346928), wk = 0.0018182 k( 229) = ( 0.2000000 -0.3815248 -0.0122448), wk = 0.0018182 k( 230) = ( 0.2000000 -0.3815248 0.1102032), wk = 0.0018182 k( 231) = ( 0.2000000 -0.3815248 0.2326512), wk = 0.0018182 k( 232) = ( 0.2000000 -0.3815248 0.3550992), wk = 0.0018182 k( 233) = ( 0.2000000 -0.3815248 0.4775472), wk = 0.0018182 k( 234) = ( 0.2000000 -0.3815248 -0.7469329), wk = 0.0018182 k( 235) = ( 0.2000000 -0.3815248 -0.6244849), wk = 0.0018182 k( 236) = ( 0.2000000 -0.3815248 -0.5020368), wk = 0.0018182 k( 237) = ( 0.2000000 -0.3815248 -0.3795888), wk = 0.0018182 k( 238) = ( 0.2000000 -0.3815248 -0.2571408), wk = 0.0018182 k( 239) = ( 0.2000000 -0.2809963 -0.0673464), wk = 0.0018182 k( 240) = ( 0.2000000 -0.2809963 0.0551016), wk = 0.0018182 k( 241) = ( 0.2000000 -0.2809963 0.1775496), wk = 0.0018182 k( 242) = ( 0.2000000 -0.2809963 0.2999976), wk = 0.0018182 k( 243) = ( 0.2000000 -0.2809963 0.4224456), wk = 0.0018182 k( 244) = ( 0.2000000 -0.2809963 0.5448936), wk = 0.0018182 k( 245) = ( 0.2000000 -0.2809963 -0.6795865), wk = 0.0018182 k( 246) = ( 0.2000000 -0.2809963 -0.5571384), wk = 0.0018182 k( 247) = ( 0.2000000 -0.2809963 -0.4346904), wk = 0.0018182 k( 248) = ( 0.2000000 -0.2809963 -0.3122424), wk = 0.0018182 k( 249) = ( 0.2000000 -0.2809963 -0.1897944), wk = 0.0018182 k( 250) = ( 0.2000000 -0.1804678 0.0000000), wk = 0.0018182 k( 251) = ( 0.2000000 -0.1804678 0.1224480), wk = 0.0036364 k( 252) = ( 0.2000000 -0.1804678 0.2448960), wk = 0.0036364 k( 253) = ( 0.2000000 -0.1804678 0.3673440), wk = 0.0036364 k( 254) = ( 0.2000000 -0.1804678 0.4897920), wk = 0.0036364 k( 255) = ( 0.2000000 -0.1804678 0.6122401), wk = 0.0036364 k( 256) = ( 0.2000000 -0.0799393 0.0673464), wk = 0.0018182 k( 257) = ( 0.2000000 -0.0799393 0.1897944), wk = 0.0018182 k( 258) = ( 0.2000000 -0.0799393 0.3122424), wk = 0.0018182 k( 259) = ( 0.2000000 -0.0799393 0.4346904), wk = 0.0018182 k( 260) = ( 0.2000000 -0.0799393 0.5571384), wk = 0.0018182 k( 261) = ( 0.2000000 -0.0799393 0.6795865), wk = 0.0018182 k( 262) = ( 0.2000000 -0.0799393 -0.5448936), wk = 0.0018182 k( 263) = ( 0.2000000 -0.0799393 -0.4224456), wk = 0.0018182 k( 264) = ( 0.2000000 -0.0799393 -0.2999976), wk = 0.0018182 k( 265) = ( 0.2000000 -0.0799393 -0.1775496), wk = 0.0018182 k( 266) = ( 0.2000000 -0.0799393 -0.0551016), wk = 0.0018182 k( 267) = ( 0.3000000 0.0308839 0.2020392), wk = 0.0018182 k( 268) = ( 0.3000000 0.0308839 0.3244872), wk = 0.0018182 k( 269) = ( 0.3000000 0.0308839 0.4469352), wk = 0.0018182 k( 270) = ( 0.3000000 0.0308839 0.5693832), wk = 0.0018182 k( 271) = ( 0.3000000 0.0308839 0.6918313), wk = 0.0018182 k( 272) = ( 0.3000000 0.0308839 0.8142793), wk = 0.0018182 k( 273) = ( 0.3000000 0.0308839 -0.4102008), wk = 0.0018182 k( 274) = ( 0.3000000 0.0308839 -0.2877528), wk = 0.0018182 k( 275) = ( 0.3000000 0.0308839 -0.1653048), wk = 0.0018182 k( 276) = ( 0.3000000 0.0308839 -0.0428568), wk = 0.0018182 k( 277) = ( 0.3000000 0.0308839 0.0795912), wk = 0.0018182 k( 278) = ( 0.3000000 0.1314123 0.2693856), wk = 0.0018182 k( 279) = ( 0.3000000 0.1314123 0.3918336), wk = 0.0018182 k( 280) = ( 0.3000000 0.1314123 0.5142816), wk = 0.0018182 k( 281) = ( 0.3000000 0.1314123 0.6367297), wk = 0.0018182 k( 282) = ( 0.3000000 0.1314123 0.7591777), wk = 0.0018182 k( 283) = ( 0.3000000 0.1314123 0.8816257), wk = 0.0018182 k( 284) = ( 0.3000000 0.1314123 -0.3428544), wk = 0.0018182 k( 285) = ( 0.3000000 0.1314123 -0.2204064), wk = 0.0018182 k( 286) = ( 0.3000000 0.1314123 -0.0979584), wk = 0.0018182 k( 287) = ( 0.3000000 0.1314123 0.0244896), wk = 0.0018182 k( 288) = ( 0.3000000 0.1314123 0.1469376), wk = 0.0018182 k( 289) = ( 0.3000000 0.2319408 0.3367320), wk = 0.0018182 k( 290) = ( 0.3000000 0.2319408 0.4591800), wk = 0.0018182 k( 291) = ( 0.3000000 0.2319408 0.5816281), wk = 0.0018182 k( 292) = ( 0.3000000 0.2319408 0.7040761), wk = 0.0018182 k( 293) = ( 0.3000000 0.2319408 0.8265241), wk = 0.0018182 k( 294) = ( 0.3000000 0.2319408 0.9489721), wk = 0.0018182 k( 295) = ( 0.3000000 0.2319408 -0.2755080), wk = 0.0018182 k( 296) = ( 0.3000000 0.2319408 -0.1530600), wk = 0.0018182 k( 297) = ( 0.3000000 0.2319408 -0.0306120), wk = 0.0018182 k( 298) = ( 0.3000000 0.2319408 0.0918360), wk = 0.0018182 k( 299) = ( 0.3000000 0.2319408 0.2142840), wk = 0.0018182 k( 300) = ( 0.3000000 0.3324693 0.4040784), wk = 0.0018182 k( 301) = ( 0.3000000 0.3324693 0.5265264), wk = 0.0018182 k( 302) = ( 0.3000000 0.3324693 0.6489745), wk = 0.0018182 k( 303) = ( 0.3000000 0.3324693 0.7714225), wk = 0.0018182 k( 304) = ( 0.3000000 0.3324693 0.8938705), wk = 0.0018182 k( 305) = ( 0.3000000 0.3324693 1.0163185), wk = 0.0018182 k( 306) = ( 0.3000000 0.3324693 -0.2081616), wk = 0.0018182 k( 307) = ( 0.3000000 0.3324693 -0.0857136), wk = 0.0018182 k( 308) = ( 0.3000000 0.3324693 0.0367344), wk = 0.0018182 k( 309) = ( 0.3000000 0.3324693 0.1591824), wk = 0.0018182 k( 310) = ( 0.3000000 0.3324693 0.2816304), wk = 0.0018182 k( 311) = ( 0.3000000 0.4329978 0.4714248), wk = 0.0018182 k( 312) = ( 0.3000000 0.4329978 0.5938729), wk = 0.0018182 k( 313) = ( 0.3000000 0.4329978 0.7163209), wk = 0.0018182 k( 314) = ( 0.3000000 0.4329978 0.8387689), wk = 0.0018182 k( 315) = ( 0.3000000 0.4329978 0.9612169), wk = 0.0018182 k( 316) = ( 0.3000000 0.4329978 1.0836649), wk = 0.0018182 k( 317) = ( 0.3000000 0.4329978 -0.1408152), wk = 0.0018182 k( 318) = ( 0.3000000 0.4329978 -0.0183672), wk = 0.0018182 k( 319) = ( 0.3000000 0.4329978 0.1040808), wk = 0.0018182 k( 320) = ( 0.3000000 0.4329978 0.2265288), wk = 0.0018182 k( 321) = ( 0.3000000 0.4329978 0.3489768), wk = 0.0018182 k( 322) = ( 0.3000000 -0.4717586 -0.1346928), wk = 0.0018182 k( 323) = ( 0.3000000 -0.4717586 -0.0122448), wk = 0.0018182 k( 324) = ( 0.3000000 -0.4717586 0.1102032), wk = 0.0018182 k( 325) = ( 0.3000000 -0.4717586 0.2326512), wk = 0.0018182 k( 326) = ( 0.3000000 -0.4717586 0.3550992), wk = 0.0018182 k( 327) = ( 0.3000000 -0.4717586 0.4775472), wk = 0.0018182 k( 328) = ( 0.3000000 -0.4717586 -0.7469329), wk = 0.0018182 k( 329) = ( 0.3000000 -0.4717586 -0.6244849), wk = 0.0018182 k( 330) = ( 0.3000000 -0.4717586 -0.5020368), wk = 0.0018182 k( 331) = ( 0.3000000 -0.4717586 -0.3795888), wk = 0.0018182 k( 332) = ( 0.3000000 -0.4717586 -0.2571408), wk = 0.0018182 k( 333) = ( 0.3000000 -0.3712301 -0.0673464), wk = 0.0018182 k( 334) = ( 0.3000000 -0.3712301 0.0551016), wk = 0.0018182 k( 335) = ( 0.3000000 -0.3712301 0.1775496), wk = 0.0018182 k( 336) = ( 0.3000000 -0.3712301 0.2999976), wk = 0.0018182 k( 337) = ( 0.3000000 -0.3712301 0.4224456), wk = 0.0018182 k( 338) = ( 0.3000000 -0.3712301 0.5448936), wk = 0.0018182 k( 339) = ( 0.3000000 -0.3712301 -0.6795865), wk = 0.0018182 k( 340) = ( 0.3000000 -0.3712301 -0.5571384), wk = 0.0018182 k( 341) = ( 0.3000000 -0.3712301 -0.4346904), wk = 0.0018182 k( 342) = ( 0.3000000 -0.3712301 -0.3122424), wk = 0.0018182 k( 343) = ( 0.3000000 -0.3712301 -0.1897944), wk = 0.0018182 k( 344) = ( 0.3000000 -0.2707016 -0.0000000), wk = 0.0018182 k( 345) = ( 0.3000000 -0.2707016 0.1224480), wk = 0.0036364 k( 346) = ( 0.3000000 -0.2707016 0.2448960), wk = 0.0036364 k( 347) = ( 0.3000000 -0.2707016 0.3673440), wk = 0.0036364 k( 348) = ( 0.3000000 -0.2707016 0.4897920), wk = 0.0036364 k( 349) = ( 0.3000000 -0.2707016 0.6122401), wk = 0.0036364 k( 350) = ( 0.3000000 -0.1701731 0.0673464), wk = 0.0018182 k( 351) = ( 0.3000000 -0.1701731 0.1897944), wk = 0.0018182 k( 352) = ( 0.3000000 -0.1701731 0.3122424), wk = 0.0018182 k( 353) = ( 0.3000000 -0.1701731 0.4346904), wk = 0.0018182 k( 354) = ( 0.3000000 -0.1701731 0.5571384), wk = 0.0018182 k( 355) = ( 0.3000000 -0.1701731 0.6795865), wk = 0.0018182 k( 356) = ( 0.3000000 -0.1701731 -0.5448936), wk = 0.0018182 k( 357) = ( 0.3000000 -0.1701731 -0.4224456), wk = 0.0018182 k( 358) = ( 0.3000000 -0.1701731 -0.2999976), wk = 0.0018182 k( 359) = ( 0.3000000 -0.1701731 -0.1775496), wk = 0.0018182 k( 360) = ( 0.3000000 -0.1701731 -0.0551016), wk = 0.0018182 k( 361) = ( 0.3000000 -0.0696446 0.1346928), wk = 0.0018182 k( 362) = ( 0.3000000 -0.0696446 0.2571408), wk = 0.0018182 k( 363) = ( 0.3000000 -0.0696446 0.3795888), wk = 0.0018182 k( 364) = ( 0.3000000 -0.0696446 0.5020368), wk = 0.0018182 k( 365) = ( 0.3000000 -0.0696446 0.6244849), wk = 0.0018182 k( 366) = ( 0.3000000 -0.0696446 0.7469329), wk = 0.0018182 k( 367) = ( 0.3000000 -0.0696446 -0.4775472), wk = 0.0018182 k( 368) = ( 0.3000000 -0.0696446 -0.3550992), wk = 0.0018182 k( 369) = ( 0.3000000 -0.0696446 -0.2326512), wk = 0.0018182 k( 370) = ( 0.3000000 -0.0696446 -0.1102032), wk = 0.0018182 k( 371) = ( 0.3000000 -0.0696446 0.0122448), wk = 0.0018182 k( 372) = ( 0.4000000 0.0411785 0.2693856), wk = 0.0018182 k( 373) = ( 0.4000000 0.0411785 0.3918336), wk = 0.0018182 k( 374) = ( 0.4000000 0.0411785 0.5142816), wk = 0.0018182 k( 375) = ( 0.4000000 0.0411785 0.6367297), wk = 0.0018182 k( 376) = ( 0.4000000 0.0411785 0.7591777), wk = 0.0018182 k( 377) = ( 0.4000000 0.0411785 0.8816257), wk = 0.0018182 k( 378) = ( 0.4000000 0.0411785 -0.3428544), wk = 0.0018182 k( 379) = ( 0.4000000 0.0411785 -0.2204064), wk = 0.0018182 k( 380) = ( 0.4000000 0.0411785 -0.0979584), wk = 0.0018182 k( 381) = ( 0.4000000 0.0411785 0.0244896), wk = 0.0018182 k( 382) = ( 0.4000000 0.0411785 0.1469376), wk = 0.0018182 k( 383) = ( 0.4000000 0.1417070 0.3367320), wk = 0.0018182 k( 384) = ( 0.4000000 0.1417070 0.4591800), wk = 0.0018182 k( 385) = ( 0.4000000 0.1417070 0.5816281), wk = 0.0018182 k( 386) = ( 0.4000000 0.1417070 0.7040761), wk = 0.0018182 k( 387) = ( 0.4000000 0.1417070 0.8265241), wk = 0.0018182 k( 388) = ( 0.4000000 0.1417070 0.9489721), wk = 0.0018182 k( 389) = ( 0.4000000 0.1417070 -0.2755080), wk = 0.0018182 k( 390) = ( 0.4000000 0.1417070 -0.1530600), wk = 0.0018182 k( 391) = ( 0.4000000 0.1417070 -0.0306120), wk = 0.0018182 k( 392) = ( 0.4000000 0.1417070 0.0918360), wk = 0.0018182 k( 393) = ( 0.4000000 0.1417070 0.2142840), wk = 0.0018182 k( 394) = ( 0.4000000 0.2422355 0.4040784), wk = 0.0018182 k( 395) = ( 0.4000000 0.2422355 0.5265264), wk = 0.0018182 k( 396) = ( 0.4000000 0.2422355 0.6489745), wk = 0.0018182 k( 397) = ( 0.4000000 0.2422355 0.7714225), wk = 0.0018182 k( 398) = ( 0.4000000 0.2422355 0.8938705), wk = 0.0018182 k( 399) = ( 0.4000000 0.2422355 1.0163185), wk = 0.0018182 k( 400) = ( 0.4000000 0.2422355 -0.2081616), wk = 0.0018182 k( 401) = ( 0.4000000 0.2422355 -0.0857136), wk = 0.0018182 k( 402) = ( 0.4000000 0.2422355 0.0367344), wk = 0.0018182 k( 403) = ( 0.4000000 0.2422355 0.1591824), wk = 0.0018182 k( 404) = ( 0.4000000 0.2422355 0.2816304), wk = 0.0018182 k( 405) = ( 0.4000000 0.3427640 0.4714248), wk = 0.0018182 k( 406) = ( 0.4000000 0.3427640 0.5938729), wk = 0.0018182 k( 407) = ( 0.4000000 0.3427640 0.7163209), wk = 0.0018182 k( 408) = ( 0.4000000 0.3427640 0.8387689), wk = 0.0018182 k( 409) = ( 0.4000000 0.3427640 0.9612169), wk = 0.0018182 k( 410) = ( 0.4000000 0.3427640 1.0836649), wk = 0.0018182 k( 411) = ( 0.4000000 0.3427640 -0.1408152), wk = 0.0018182 k( 412) = ( 0.4000000 0.3427640 -0.0183672), wk = 0.0018182 k( 413) = ( 0.4000000 0.3427640 0.1040808), wk = 0.0018182 k( 414) = ( 0.4000000 0.3427640 0.2265288), wk = 0.0018182 k( 415) = ( 0.4000000 0.3427640 0.3489768), wk = 0.0018182 k( 416) = ( 0.4000000 0.4432925 0.5387712), wk = 0.0018182 k( 417) = ( 0.4000000 0.4432925 0.6612193), wk = 0.0018182 k( 418) = ( 0.4000000 0.4432925 0.7836673), wk = 0.0018182 k( 419) = ( 0.4000000 0.4432925 0.9061153), wk = 0.0018182 k( 420) = ( 0.4000000 0.4432925 1.0285633), wk = 0.0018182 k( 421) = ( 0.4000000 0.4432925 1.1510113), wk = 0.0018182 k( 422) = ( 0.4000000 0.4432925 -0.0734688), wk = 0.0018182 k( 423) = ( 0.4000000 0.4432925 0.0489792), wk = 0.0018182 k( 424) = ( 0.4000000 0.4432925 0.1714272), wk = 0.0018182 k( 425) = ( 0.4000000 0.4432925 0.2938752), wk = 0.0018182 k( 426) = ( 0.4000000 0.4432925 0.4163232), wk = 0.0018182 k( 427) = ( 0.4000000 -0.4614640 -0.0673464), wk = 0.0018182 k( 428) = ( 0.4000000 -0.4614640 0.0551016), wk = 0.0018182 k( 429) = ( 0.4000000 -0.4614640 0.1775496), wk = 0.0018182 k( 430) = ( 0.4000000 -0.4614640 0.2999976), wk = 0.0018182 k( 431) = ( 0.4000000 -0.4614640 0.4224456), wk = 0.0018182 k( 432) = ( 0.4000000 -0.4614640 0.5448936), wk = 0.0018182 k( 433) = ( 0.4000000 -0.4614640 -0.6795865), wk = 0.0018182 k( 434) = ( 0.4000000 -0.4614640 -0.5571384), wk = 0.0018182 k( 435) = ( 0.4000000 -0.4614640 -0.4346904), wk = 0.0018182 k( 436) = ( 0.4000000 -0.4614640 -0.3122424), wk = 0.0018182 k( 437) = ( 0.4000000 -0.4614640 -0.1897944), wk = 0.0018182 k( 438) = ( 0.4000000 -0.3609355 -0.0000000), wk = 0.0018182 k( 439) = ( 0.4000000 -0.3609355 0.1224480), wk = 0.0036364 k( 440) = ( 0.4000000 -0.3609355 0.2448960), wk = 0.0036364 k( 441) = ( 0.4000000 -0.3609355 0.3673440), wk = 0.0036364 k( 442) = ( 0.4000000 -0.3609355 0.4897920), wk = 0.0036364 k( 443) = ( 0.4000000 -0.3609355 0.6122401), wk = 0.0036364 k( 444) = ( 0.4000000 -0.2604070 0.0673464), wk = 0.0018182 k( 445) = ( 0.4000000 -0.2604070 0.1897944), wk = 0.0018182 k( 446) = ( 0.4000000 -0.2604070 0.3122424), wk = 0.0018182 k( 447) = ( 0.4000000 -0.2604070 0.4346904), wk = 0.0018182 k( 448) = ( 0.4000000 -0.2604070 0.5571384), wk = 0.0018182 k( 449) = ( 0.4000000 -0.2604070 0.6795865), wk = 0.0018182 k( 450) = ( 0.4000000 -0.2604070 -0.5448936), wk = 0.0018182 k( 451) = ( 0.4000000 -0.2604070 -0.4224456), wk = 0.0018182 k( 452) = ( 0.4000000 -0.2604070 -0.2999976), wk = 0.0018182 k( 453) = ( 0.4000000 -0.2604070 -0.1775496), wk = 0.0018182 k( 454) = ( 0.4000000 -0.2604070 -0.0551016), wk = 0.0018182 k( 455) = ( 0.4000000 -0.1598785 0.1346928), wk = 0.0018182 k( 456) = ( 0.4000000 -0.1598785 0.2571408), wk = 0.0018182 k( 457) = ( 0.4000000 -0.1598785 0.3795888), wk = 0.0018182 k( 458) = ( 0.4000000 -0.1598785 0.5020368), wk = 0.0018182 k( 459) = ( 0.4000000 -0.1598785 0.6244849), wk = 0.0018182 k( 460) = ( 0.4000000 -0.1598785 0.7469329), wk = 0.0018182 k( 461) = ( 0.4000000 -0.1598785 -0.4775472), wk = 0.0018182 k( 462) = ( 0.4000000 -0.1598785 -0.3550992), wk = 0.0018182 k( 463) = ( 0.4000000 -0.1598785 -0.2326512), wk = 0.0018182 k( 464) = ( 0.4000000 -0.1598785 -0.1102032), wk = 0.0018182 k( 465) = ( 0.4000000 -0.1598785 0.0122448), wk = 0.0018182 k( 466) = ( 0.4000000 -0.0593500 0.2020392), wk = 0.0018182 k( 467) = ( 0.4000000 -0.0593500 0.3244872), wk = 0.0018182 k( 468) = ( 0.4000000 -0.0593500 0.4469352), wk = 0.0018182 k( 469) = ( 0.4000000 -0.0593500 0.5693832), wk = 0.0018182 k( 470) = ( 0.4000000 -0.0593500 0.6918313), wk = 0.0018182 k( 471) = ( 0.4000000 -0.0593500 0.8142793), wk = 0.0018182 k( 472) = ( 0.4000000 -0.0593500 -0.4102008), wk = 0.0018182 k( 473) = ( 0.4000000 -0.0593500 -0.2877528), wk = 0.0018182 k( 474) = ( 0.4000000 -0.0593500 -0.1653048), wk = 0.0018182 k( 475) = ( 0.4000000 -0.0593500 -0.0428568), wk = 0.0018182 k( 476) = ( 0.4000000 -0.0593500 0.0795912), wk = 0.0018182 k( 477) = ( -0.5000000 -0.0514731 -0.3367320), wk = 0.0009091 k( 478) = ( -0.5000000 -0.0514731 -0.2142840), wk = 0.0018182 k( 479) = ( -0.5000000 -0.0514731 -0.0918360), wk = 0.0018182 k( 480) = ( -0.5000000 -0.0514731 0.0306120), wk = 0.0018182 k( 481) = ( -0.5000000 -0.0514731 0.1530600), wk = 0.0018182 k( 482) = ( -0.5000000 -0.0514731 0.2755080), wk = 0.0018182 k( 483) = ( -0.5000000 0.0490554 -0.2693856), wk = 0.0018182 k( 484) = ( -0.5000000 0.0490554 -0.1469376), wk = 0.0018182 k( 485) = ( -0.5000000 0.0490554 -0.0244896), wk = 0.0018182 k( 486) = ( -0.5000000 0.0490554 0.0979584), wk = 0.0018182 k( 487) = ( -0.5000000 0.0490554 0.2204064), wk = 0.0018182 k( 488) = ( -0.5000000 0.0490554 0.3428544), wk = 0.0018182 k( 489) = ( -0.5000000 0.0490554 -0.8816257), wk = 0.0018182 k( 490) = ( -0.5000000 0.0490554 -0.7591777), wk = 0.0018182 k( 491) = ( -0.5000000 0.0490554 -0.6367297), wk = 0.0018182 k( 492) = ( -0.5000000 0.0490554 -0.5142816), wk = 0.0018182 k( 493) = ( -0.5000000 0.0490554 -0.3918336), wk = 0.0018182 k( 494) = ( -0.5000000 0.1495839 -0.2020392), wk = 0.0018182 k( 495) = ( -0.5000000 0.1495839 -0.0795912), wk = 0.0018182 k( 496) = ( -0.5000000 0.1495839 0.0428568), wk = 0.0018182 k( 497) = ( -0.5000000 0.1495839 0.1653048), wk = 0.0018182 k( 498) = ( -0.5000000 0.1495839 0.2877528), wk = 0.0018182 k( 499) = ( -0.5000000 0.1495839 0.4102008), wk = 0.0018182 k( 500) = ( -0.5000000 0.1495839 -0.8142793), wk = 0.0018182 k( 501) = ( -0.5000000 0.1495839 -0.6918313), wk = 0.0018182 k( 502) = ( -0.5000000 0.1495839 -0.5693832), wk = 0.0018182 k( 503) = ( -0.5000000 0.1495839 -0.4469352), wk = 0.0018182 k( 504) = ( -0.5000000 0.1495839 -0.3244872), wk = 0.0018182 k( 505) = ( -0.5000000 0.2501124 -0.1346928), wk = 0.0018182 k( 506) = ( -0.5000000 0.2501124 -0.0122448), wk = 0.0018182 k( 507) = ( -0.5000000 0.2501124 0.1102032), wk = 0.0018182 k( 508) = ( -0.5000000 0.2501124 0.2326512), wk = 0.0018182 k( 509) = ( -0.5000000 0.2501124 0.3550992), wk = 0.0018182 k( 510) = ( -0.5000000 0.2501124 0.4775472), wk = 0.0018182 k( 511) = ( -0.5000000 0.2501124 -0.7469329), wk = 0.0018182 k( 512) = ( -0.5000000 0.2501124 -0.6244849), wk = 0.0018182 k( 513) = ( -0.5000000 0.2501124 -0.5020368), wk = 0.0018182 k( 514) = ( -0.5000000 0.2501124 -0.3795888), wk = 0.0018182 k( 515) = ( -0.5000000 0.2501124 -0.2571408), wk = 0.0018182 k( 516) = ( -0.5000000 0.3506409 -0.0673464), wk = 0.0018182 k( 517) = ( -0.5000000 0.3506409 0.0551016), wk = 0.0018182 k( 518) = ( -0.5000000 0.3506409 0.1775496), wk = 0.0018182 k( 519) = ( -0.5000000 0.3506409 0.2999976), wk = 0.0018182 k( 520) = ( -0.5000000 0.3506409 0.4224456), wk = 0.0018182 k( 521) = ( -0.5000000 0.3506409 0.5448936), wk = 0.0018182 k( 522) = ( -0.5000000 0.3506409 -0.6795865), wk = 0.0018182 k( 523) = ( -0.5000000 0.3506409 -0.5571384), wk = 0.0018182 k( 524) = ( -0.5000000 0.3506409 -0.4346904), wk = 0.0018182 k( 525) = ( -0.5000000 0.3506409 -0.3122424), wk = 0.0018182 k( 526) = ( -0.5000000 0.3506409 -0.1897944), wk = 0.0018182 k( 527) = ( -0.5000000 -0.5541156 -0.6734641), wk = 0.0009091 k( 528) = ( -0.5000000 -0.5541156 -0.5510160), wk = 0.0018182 k( 529) = ( -0.5000000 -0.5541156 -0.4285680), wk = 0.0018182 k( 530) = ( -0.5000000 -0.5541156 -0.3061200), wk = 0.0018182 k( 531) = ( -0.5000000 -0.5541156 -0.1836720), wk = 0.0018182 k( 532) = ( -0.5000000 -0.5541156 -0.0612240), wk = 0.0018182 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0009091 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0018182 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0018182 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0018182 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0018182 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0018182 k( 7) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0018182 k( 8) = ( 0.0000000 0.1000000 0.0909091), wk = 0.0018182 k( 9) = ( 0.0000000 0.1000000 0.1818182), wk = 0.0018182 k( 10) = ( 0.0000000 0.1000000 0.2727273), wk = 0.0018182 k( 11) = ( 0.0000000 0.1000000 0.3636364), wk = 0.0018182 k( 12) = ( 0.0000000 0.1000000 0.4545455), wk = 0.0018182 k( 13) = ( 0.0000000 0.1000000 -0.4545455), wk = 0.0018182 k( 14) = ( 0.0000000 0.1000000 -0.3636364), wk = 0.0018182 k( 15) = ( 0.0000000 0.1000000 -0.2727273), wk = 0.0018182 k( 16) = ( 0.0000000 0.1000000 -0.1818182), wk = 0.0018182 k( 17) = ( 0.0000000 0.1000000 -0.0909091), wk = 0.0018182 k( 18) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0018182 k( 19) = ( 0.0000000 0.2000000 0.0909091), wk = 0.0018182 k( 20) = ( 0.0000000 0.2000000 0.1818182), wk = 0.0018182 k( 21) = ( 0.0000000 0.2000000 0.2727273), wk = 0.0018182 k( 22) = ( 0.0000000 0.2000000 0.3636364), wk = 0.0018182 k( 23) = ( 0.0000000 0.2000000 0.4545455), wk = 0.0018182 k( 24) = ( 0.0000000 0.2000000 -0.4545455), wk = 0.0018182 k( 25) = ( 0.0000000 0.2000000 -0.3636364), wk = 0.0018182 k( 26) = ( 0.0000000 0.2000000 -0.2727273), wk = 0.0018182 k( 27) = ( 0.0000000 0.2000000 -0.1818182), wk = 0.0018182 k( 28) = ( 0.0000000 0.2000000 -0.0909091), wk = 0.0018182 k( 29) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0018182 k( 30) = ( 0.0000000 0.3000000 0.0909091), wk = 0.0018182 k( 31) = ( 0.0000000 0.3000000 0.1818182), wk = 0.0018182 k( 32) = ( 0.0000000 0.3000000 0.2727273), wk = 0.0018182 k( 33) = ( 0.0000000 0.3000000 0.3636364), wk = 0.0018182 k( 34) = ( 0.0000000 0.3000000 0.4545455), wk = 0.0018182 k( 35) = ( 0.0000000 0.3000000 -0.4545455), wk = 0.0018182 k( 36) = ( 0.0000000 0.3000000 -0.3636364), wk = 0.0018182 k( 37) = ( 0.0000000 0.3000000 -0.2727273), wk = 0.0018182 k( 38) = ( 0.0000000 0.3000000 -0.1818182), wk = 0.0018182 k( 39) = ( 0.0000000 0.3000000 -0.0909091), wk = 0.0018182 k( 40) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0018182 k( 41) = ( 0.0000000 0.4000000 0.0909091), wk = 0.0018182 k( 42) = ( 0.0000000 0.4000000 0.1818182), wk = 0.0018182 k( 43) = ( 0.0000000 0.4000000 0.2727273), wk = 0.0018182 k( 44) = ( 0.0000000 0.4000000 0.3636364), wk = 0.0018182 k( 45) = ( 0.0000000 0.4000000 0.4545455), wk = 0.0018182 k( 46) = ( 0.0000000 0.4000000 -0.4545455), wk = 0.0018182 k( 47) = ( 0.0000000 0.4000000 -0.3636364), wk = 0.0018182 k( 48) = ( 0.0000000 0.4000000 -0.2727273), wk = 0.0018182 k( 49) = ( 0.0000000 0.4000000 -0.1818182), wk = 0.0018182 k( 50) = ( 0.0000000 0.4000000 -0.0909091), wk = 0.0018182 k( 51) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0009091 k( 52) = ( 0.0000000 -0.5000000 0.0909091), wk = 0.0018182 k( 53) = ( 0.0000000 -0.5000000 0.1818182), wk = 0.0018182 k( 54) = ( 0.0000000 -0.5000000 0.2727273), wk = 0.0018182 k( 55) = ( 0.0000000 -0.5000000 0.3636364), wk = 0.0018182 k( 56) = ( 0.0000000 -0.5000000 0.4545455), wk = 0.0018182 k( 57) = ( 0.1000000 -0.0000000 0.0000000), wk = 0.0018182 k( 58) = ( 0.1000000 -0.0000000 0.0909091), wk = 0.0018182 k( 59) = ( 0.1000000 -0.0000000 0.1818182), wk = 0.0018182 k( 60) = ( 0.1000000 -0.0000000 0.2727273), wk = 0.0018182 k( 61) = ( 0.1000000 -0.0000000 0.3636364), wk = 0.0018182 k( 62) = ( 0.1000000 -0.0000000 0.4545455), wk = 0.0018182 k( 63) = ( 0.1000000 -0.0000000 -0.4545455), wk = 0.0018182 k( 64) = ( 0.1000000 -0.0000000 -0.3636364), wk = 0.0018182 k( 65) = ( 0.1000000 -0.0000000 -0.2727273), wk = 0.0018182 k( 66) = ( 0.1000000 -0.0000000 -0.1818182), wk = 0.0018182 k( 67) = ( 0.1000000 -0.0000000 -0.0909091), wk = 0.0018182 k( 68) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0018182 k( 69) = ( 0.1000000 0.1000000 0.0909091), wk = 0.0018182 k( 70) = ( 0.1000000 0.1000000 0.1818182), wk = 0.0018182 k( 71) = ( 0.1000000 0.1000000 0.2727273), wk = 0.0018182 k( 72) = ( 0.1000000 0.1000000 0.3636364), wk = 0.0018182 k( 73) = ( 0.1000000 0.1000000 0.4545455), wk = 0.0018182 k( 74) = ( 0.1000000 0.1000000 -0.4545455), wk = 0.0018182 k( 75) = ( 0.1000000 0.1000000 -0.3636364), wk = 0.0018182 k( 76) = ( 0.1000000 0.1000000 -0.2727273), wk = 0.0018182 k( 77) = ( 0.1000000 0.1000000 -0.1818182), wk = 0.0018182 k( 78) = ( 0.1000000 0.1000000 -0.0909091), wk = 0.0018182 k( 79) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0018182 k( 80) = ( 0.1000000 0.2000000 0.0909091), wk = 0.0018182 k( 81) = ( 0.1000000 0.2000000 0.1818182), wk = 0.0018182 k( 82) = ( 0.1000000 0.2000000 0.2727273), wk = 0.0018182 k( 83) = ( 0.1000000 0.2000000 0.3636364), wk = 0.0018182 k( 84) = ( 0.1000000 0.2000000 0.4545455), wk = 0.0018182 k( 85) = ( 0.1000000 0.2000000 -0.4545455), wk = 0.0018182 k( 86) = ( 0.1000000 0.2000000 -0.3636364), wk = 0.0018182 k( 87) = ( 0.1000000 0.2000000 -0.2727273), wk = 0.0018182 k( 88) = ( 0.1000000 0.2000000 -0.1818182), wk = 0.0018182 k( 89) = ( 0.1000000 0.2000000 -0.0909091), wk = 0.0018182 k( 90) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0018182 k( 91) = ( 0.1000000 0.3000000 0.0909091), wk = 0.0018182 k( 92) = ( 0.1000000 0.3000000 0.1818182), wk = 0.0018182 k( 93) = ( 0.1000000 0.3000000 0.2727273), wk = 0.0018182 k( 94) = ( 0.1000000 0.3000000 0.3636364), wk = 0.0018182 k( 95) = ( 0.1000000 0.3000000 0.4545455), wk = 0.0018182 k( 96) = ( 0.1000000 0.3000000 -0.4545455), wk = 0.0018182 k( 97) = ( 0.1000000 0.3000000 -0.3636364), wk = 0.0018182 k( 98) = ( 0.1000000 0.3000000 -0.2727273), wk = 0.0018182 k( 99) = ( 0.1000000 0.3000000 -0.1818182), wk = 0.0018182 k( 100) = ( 0.1000000 0.3000000 -0.0909091), wk = 0.0018182 k( 101) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0018182 k( 102) = ( 0.1000000 0.4000000 0.0909091), wk = 0.0018182 k( 103) = ( 0.1000000 0.4000000 0.1818182), wk = 0.0018182 k( 104) = ( 0.1000000 0.4000000 0.2727273), wk = 0.0018182 k( 105) = ( 0.1000000 0.4000000 0.3636364), wk = 0.0018182 k( 106) = ( 0.1000000 0.4000000 0.4545455), wk = 0.0018182 k( 107) = ( 0.1000000 0.4000000 -0.4545455), wk = 0.0018182 k( 108) = ( 0.1000000 0.4000000 -0.3636364), wk = 0.0018182 k( 109) = ( 0.1000000 0.4000000 -0.2727273), wk = 0.0018182 k( 110) = ( 0.1000000 0.4000000 -0.1818182), wk = 0.0018182 k( 111) = ( 0.1000000 0.4000000 -0.0909091), wk = 0.0018182 k( 112) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0018182 k( 113) = ( 0.1000000 -0.5000000 0.0909091), wk = 0.0018182 k( 114) = ( 0.1000000 -0.5000000 0.1818182), wk = 0.0018182 k( 115) = ( 0.1000000 -0.5000000 0.2727273), wk = 0.0018182 k( 116) = ( 0.1000000 -0.5000000 0.3636364), wk = 0.0018182 k( 117) = ( 0.1000000 -0.5000000 0.4545455), wk = 0.0018182 k( 118) = ( 0.1000000 -0.5000000 -0.4545455), wk = 0.0018182 k( 119) = ( 0.1000000 -0.5000000 -0.3636364), wk = 0.0018182 k( 120) = ( 0.1000000 -0.5000000 -0.2727273), wk = 0.0018182 k( 121) = ( 0.1000000 -0.5000000 -0.1818182), wk = 0.0018182 k( 122) = ( 0.1000000 -0.5000000 -0.0909091), wk = 0.0018182 k( 123) = ( 0.1000000 -0.4000000 0.0000000), wk = 0.0018182 k( 124) = ( 0.1000000 -0.4000000 0.0909091), wk = 0.0018182 k( 125) = ( 0.1000000 -0.4000000 0.1818182), wk = 0.0018182 k( 126) = ( 0.1000000 -0.4000000 0.2727273), wk = 0.0018182 k( 127) = ( 0.1000000 -0.4000000 0.3636364), wk = 0.0018182 k( 128) = ( 0.1000000 -0.4000000 0.4545455), wk = 0.0018182 k( 129) = ( 0.1000000 -0.4000000 -0.4545455), wk = 0.0018182 k( 130) = ( 0.1000000 -0.4000000 -0.3636364), wk = 0.0018182 k( 131) = ( 0.1000000 -0.4000000 -0.2727273), wk = 0.0018182 k( 132) = ( 0.1000000 -0.4000000 -0.1818182), wk = 0.0018182 k( 133) = ( 0.1000000 -0.4000000 -0.0909091), wk = 0.0018182 k( 134) = ( 0.1000000 -0.3000000 0.0000000), wk = 0.0018182 k( 135) = ( 0.1000000 -0.3000000 0.0909091), wk = 0.0018182 k( 136) = ( 0.1000000 -0.3000000 0.1818182), wk = 0.0018182 k( 137) = ( 0.1000000 -0.3000000 0.2727273), wk = 0.0018182 k( 138) = ( 0.1000000 -0.3000000 0.3636364), wk = 0.0018182 k( 139) = ( 0.1000000 -0.3000000 0.4545455), wk = 0.0018182 k( 140) = ( 0.1000000 -0.3000000 -0.4545455), wk = 0.0018182 k( 141) = ( 0.1000000 -0.3000000 -0.3636364), wk = 0.0018182 k( 142) = ( 0.1000000 -0.3000000 -0.2727273), wk = 0.0018182 k( 143) = ( 0.1000000 -0.3000000 -0.1818182), wk = 0.0018182 k( 144) = ( 0.1000000 -0.3000000 -0.0909091), wk = 0.0018182 k( 145) = ( 0.1000000 -0.2000000 0.0000000), wk = 0.0018182 k( 146) = ( 0.1000000 -0.2000000 0.0909091), wk = 0.0018182 k( 147) = ( 0.1000000 -0.2000000 0.1818182), wk = 0.0018182 k( 148) = ( 0.1000000 -0.2000000 0.2727273), wk = 0.0018182 k( 149) = ( 0.1000000 -0.2000000 0.3636364), wk = 0.0018182 k( 150) = ( 0.1000000 -0.2000000 0.4545455), wk = 0.0018182 k( 151) = ( 0.1000000 -0.2000000 -0.4545455), wk = 0.0018182 k( 152) = ( 0.1000000 -0.2000000 -0.3636364), wk = 0.0018182 k( 153) = ( 0.1000000 -0.2000000 -0.2727273), wk = 0.0018182 k( 154) = ( 0.1000000 -0.2000000 -0.1818182), wk = 0.0018182 k( 155) = ( 0.1000000 -0.2000000 -0.0909091), wk = 0.0018182 k( 156) = ( 0.1000000 -0.1000000 0.0000000), wk = 0.0018182 k( 157) = ( 0.1000000 -0.1000000 0.0909091), wk = 0.0036364 k( 158) = ( 0.1000000 -0.1000000 0.1818182), wk = 0.0036364 k( 159) = ( 0.1000000 -0.1000000 0.2727273), wk = 0.0036364 k( 160) = ( 0.1000000 -0.1000000 0.3636364), wk = 0.0036364 k( 161) = ( 0.1000000 -0.1000000 0.4545455), wk = 0.0036364 k( 162) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0018182 k( 163) = ( 0.2000000 -0.0000000 0.0909091), wk = 0.0018182 k( 164) = ( 0.2000000 -0.0000000 0.1818182), wk = 0.0018182 k( 165) = ( 0.2000000 -0.0000000 0.2727273), wk = 0.0018182 k( 166) = ( 0.2000000 -0.0000000 0.3636364), wk = 0.0018182 k( 167) = ( 0.2000000 -0.0000000 0.4545455), wk = 0.0018182 k( 168) = ( 0.2000000 -0.0000000 -0.4545455), wk = 0.0018182 k( 169) = ( 0.2000000 -0.0000000 -0.3636364), wk = 0.0018182 k( 170) = ( 0.2000000 -0.0000000 -0.2727273), wk = 0.0018182 k( 171) = ( 0.2000000 -0.0000000 -0.1818182), wk = 0.0018182 k( 172) = ( 0.2000000 -0.0000000 -0.0909091), wk = 0.0018182 k( 173) = ( 0.2000000 0.1000000 -0.0000000), wk = 0.0018182 k( 174) = ( 0.2000000 0.1000000 0.0909091), wk = 0.0018182 k( 175) = ( 0.2000000 0.1000000 0.1818182), wk = 0.0018182 k( 176) = ( 0.2000000 0.1000000 0.2727273), wk = 0.0018182 k( 177) = ( 0.2000000 0.1000000 0.3636364), wk = 0.0018182 k( 178) = ( 0.2000000 0.1000000 0.4545455), wk = 0.0018182 k( 179) = ( 0.2000000 0.1000000 -0.4545455), wk = 0.0018182 k( 180) = ( 0.2000000 0.1000000 -0.3636364), wk = 0.0018182 k( 181) = ( 0.2000000 0.1000000 -0.2727273), wk = 0.0018182 k( 182) = ( 0.2000000 0.1000000 -0.1818182), wk = 0.0018182 k( 183) = ( 0.2000000 0.1000000 -0.0909091), wk = 0.0018182 k( 184) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0018182 k( 185) = ( 0.2000000 0.2000000 0.0909091), wk = 0.0018182 k( 186) = ( 0.2000000 0.2000000 0.1818182), wk = 0.0018182 k( 187) = ( 0.2000000 0.2000000 0.2727273), wk = 0.0018182 k( 188) = ( 0.2000000 0.2000000 0.3636364), wk = 0.0018182 k( 189) = ( 0.2000000 0.2000000 0.4545455), wk = 0.0018182 k( 190) = ( 0.2000000 0.2000000 -0.4545455), wk = 0.0018182 k( 191) = ( 0.2000000 0.2000000 -0.3636364), wk = 0.0018182 k( 192) = ( 0.2000000 0.2000000 -0.2727273), wk = 0.0018182 k( 193) = ( 0.2000000 0.2000000 -0.1818182), wk = 0.0018182 k( 194) = ( 0.2000000 0.2000000 -0.0909091), wk = 0.0018182 k( 195) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0018182 k( 196) = ( 0.2000000 0.3000000 0.0909091), wk = 0.0018182 k( 197) = ( 0.2000000 0.3000000 0.1818182), wk = 0.0018182 k( 198) = ( 0.2000000 0.3000000 0.2727273), wk = 0.0018182 k( 199) = ( 0.2000000 0.3000000 0.3636364), wk = 0.0018182 k( 200) = ( 0.2000000 0.3000000 0.4545455), wk = 0.0018182 k( 201) = ( 0.2000000 0.3000000 -0.4545455), wk = 0.0018182 k( 202) = ( 0.2000000 0.3000000 -0.3636364), wk = 0.0018182 k( 203) = ( 0.2000000 0.3000000 -0.2727273), wk = 0.0018182 k( 204) = ( 0.2000000 0.3000000 -0.1818182), wk = 0.0018182 k( 205) = ( 0.2000000 0.3000000 -0.0909091), wk = 0.0018182 k( 206) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0018182 k( 207) = ( 0.2000000 0.4000000 0.0909091), wk = 0.0018182 k( 208) = ( 0.2000000 0.4000000 0.1818182), wk = 0.0018182 k( 209) = ( 0.2000000 0.4000000 0.2727273), wk = 0.0018182 k( 210) = ( 0.2000000 0.4000000 0.3636364), wk = 0.0018182 k( 211) = ( 0.2000000 0.4000000 0.4545455), wk = 0.0018182 k( 212) = ( 0.2000000 0.4000000 -0.4545455), wk = 0.0018182 k( 213) = ( 0.2000000 0.4000000 -0.3636364), wk = 0.0018182 k( 214) = ( 0.2000000 0.4000000 -0.2727273), wk = 0.0018182 k( 215) = ( 0.2000000 0.4000000 -0.1818182), wk = 0.0018182 k( 216) = ( 0.2000000 0.4000000 -0.0909091), wk = 0.0018182 k( 217) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0018182 k( 218) = ( 0.2000000 -0.5000000 0.0909091), wk = 0.0018182 k( 219) = ( 0.2000000 -0.5000000 0.1818182), wk = 0.0018182 k( 220) = ( 0.2000000 -0.5000000 0.2727273), wk = 0.0018182 k( 221) = ( 0.2000000 -0.5000000 0.3636364), wk = 0.0018182 k( 222) = ( 0.2000000 -0.5000000 0.4545455), wk = 0.0018182 k( 223) = ( 0.2000000 -0.5000000 -0.4545455), wk = 0.0018182 k( 224) = ( 0.2000000 -0.5000000 -0.3636364), wk = 0.0018182 k( 225) = ( 0.2000000 -0.5000000 -0.2727273), wk = 0.0018182 k( 226) = ( 0.2000000 -0.5000000 -0.1818182), wk = 0.0018182 k( 227) = ( 0.2000000 -0.5000000 -0.0909091), wk = 0.0018182 k( 228) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0018182 k( 229) = ( 0.2000000 -0.4000000 0.0909091), wk = 0.0018182 k( 230) = ( 0.2000000 -0.4000000 0.1818182), wk = 0.0018182 k( 231) = ( 0.2000000 -0.4000000 0.2727273), wk = 0.0018182 k( 232) = ( 0.2000000 -0.4000000 0.3636364), wk = 0.0018182 k( 233) = ( 0.2000000 -0.4000000 0.4545455), wk = 0.0018182 k( 234) = ( 0.2000000 -0.4000000 -0.4545455), wk = 0.0018182 k( 235) = ( 0.2000000 -0.4000000 -0.3636364), wk = 0.0018182 k( 236) = ( 0.2000000 -0.4000000 -0.2727273), wk = 0.0018182 k( 237) = ( 0.2000000 -0.4000000 -0.1818182), wk = 0.0018182 k( 238) = ( 0.2000000 -0.4000000 -0.0909091), wk = 0.0018182 k( 239) = ( 0.2000000 -0.3000000 0.0000000), wk = 0.0018182 k( 240) = ( 0.2000000 -0.3000000 0.0909091), wk = 0.0018182 k( 241) = ( 0.2000000 -0.3000000 0.1818182), wk = 0.0018182 k( 242) = ( 0.2000000 -0.3000000 0.2727273), wk = 0.0018182 k( 243) = ( 0.2000000 -0.3000000 0.3636364), wk = 0.0018182 k( 244) = ( 0.2000000 -0.3000000 0.4545455), wk = 0.0018182 k( 245) = ( 0.2000000 -0.3000000 -0.4545455), wk = 0.0018182 k( 246) = ( 0.2000000 -0.3000000 -0.3636364), wk = 0.0018182 k( 247) = ( 0.2000000 -0.3000000 -0.2727273), wk = 0.0018182 k( 248) = ( 0.2000000 -0.3000000 -0.1818182), wk = 0.0018182 k( 249) = ( 0.2000000 -0.3000000 -0.0909091), wk = 0.0018182 k( 250) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0018182 k( 251) = ( 0.2000000 -0.2000000 0.0909091), wk = 0.0036364 k( 252) = ( 0.2000000 -0.2000000 0.1818182), wk = 0.0036364 k( 253) = ( 0.2000000 -0.2000000 0.2727273), wk = 0.0036364 k( 254) = ( 0.2000000 -0.2000000 0.3636364), wk = 0.0036364 k( 255) = ( 0.2000000 -0.2000000 0.4545455), wk = 0.0036364 k( 256) = ( 0.2000000 -0.1000000 0.0000000), wk = 0.0018182 k( 257) = ( 0.2000000 -0.1000000 0.0909091), wk = 0.0018182 k( 258) = ( 0.2000000 -0.1000000 0.1818182), wk = 0.0018182 k( 259) = ( 0.2000000 -0.1000000 0.2727273), wk = 0.0018182 k( 260) = ( 0.2000000 -0.1000000 0.3636364), wk = 0.0018182 k( 261) = ( 0.2000000 -0.1000000 0.4545455), wk = 0.0018182 k( 262) = ( 0.2000000 -0.1000000 -0.4545455), wk = 0.0018182 k( 263) = ( 0.2000000 -0.1000000 -0.3636364), wk = 0.0018182 k( 264) = ( 0.2000000 -0.1000000 -0.2727273), wk = 0.0018182 k( 265) = ( 0.2000000 -0.1000000 -0.1818182), wk = 0.0018182 k( 266) = ( 0.2000000 -0.1000000 -0.0909091), wk = 0.0018182 k( 267) = ( 0.3000000 0.0000000 -0.0000000), wk = 0.0018182 k( 268) = ( 0.3000000 0.0000000 0.0909091), wk = 0.0018182 k( 269) = ( 0.3000000 0.0000000 0.1818182), wk = 0.0018182 k( 270) = ( 0.3000000 0.0000000 0.2727273), wk = 0.0018182 k( 271) = ( 0.3000000 0.0000000 0.3636364), wk = 0.0018182 k( 272) = ( 0.3000000 0.0000000 0.4545455), wk = 0.0018182 k( 273) = ( 0.3000000 0.0000000 -0.4545455), wk = 0.0018182 k( 274) = ( 0.3000000 0.0000000 -0.3636364), wk = 0.0018182 k( 275) = ( 0.3000000 0.0000000 -0.2727273), wk = 0.0018182 k( 276) = ( 0.3000000 0.0000000 -0.1818182), wk = 0.0018182 k( 277) = ( 0.3000000 0.0000000 -0.0909091), wk = 0.0018182 k( 278) = ( 0.3000000 0.1000000 -0.0000000), wk = 0.0018182 k( 279) = ( 0.3000000 0.1000000 0.0909091), wk = 0.0018182 k( 280) = ( 0.3000000 0.1000000 0.1818182), wk = 0.0018182 k( 281) = ( 0.3000000 0.1000000 0.2727273), wk = 0.0018182 k( 282) = ( 0.3000000 0.1000000 0.3636364), wk = 0.0018182 k( 283) = ( 0.3000000 0.1000000 0.4545455), wk = 0.0018182 k( 284) = ( 0.3000000 0.1000000 -0.4545455), wk = 0.0018182 k( 285) = ( 0.3000000 0.1000000 -0.3636364), wk = 0.0018182 k( 286) = ( 0.3000000 0.1000000 -0.2727273), wk = 0.0018182 k( 287) = ( 0.3000000 0.1000000 -0.1818182), wk = 0.0018182 k( 288) = ( 0.3000000 0.1000000 -0.0909091), wk = 0.0018182 k( 289) = ( 0.3000000 0.2000000 -0.0000000), wk = 0.0018182 k( 290) = ( 0.3000000 0.2000000 0.0909091), wk = 0.0018182 k( 291) = ( 0.3000000 0.2000000 0.1818182), wk = 0.0018182 k( 292) = ( 0.3000000 0.2000000 0.2727273), wk = 0.0018182 k( 293) = ( 0.3000000 0.2000000 0.3636364), wk = 0.0018182 k( 294) = ( 0.3000000 0.2000000 0.4545455), wk = 0.0018182 k( 295) = ( 0.3000000 0.2000000 -0.4545455), wk = 0.0018182 k( 296) = ( 0.3000000 0.2000000 -0.3636364), wk = 0.0018182 k( 297) = ( 0.3000000 0.2000000 -0.2727273), wk = 0.0018182 k( 298) = ( 0.3000000 0.2000000 -0.1818182), wk = 0.0018182 k( 299) = ( 0.3000000 0.2000000 -0.0909091), wk = 0.0018182 k( 300) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0018182 k( 301) = ( 0.3000000 0.3000000 0.0909091), wk = 0.0018182 k( 302) = ( 0.3000000 0.3000000 0.1818182), wk = 0.0018182 k( 303) = ( 0.3000000 0.3000000 0.2727273), wk = 0.0018182 k( 304) = ( 0.3000000 0.3000000 0.3636364), wk = 0.0018182 k( 305) = ( 0.3000000 0.3000000 0.4545455), wk = 0.0018182 k( 306) = ( 0.3000000 0.3000000 -0.4545455), wk = 0.0018182 k( 307) = ( 0.3000000 0.3000000 -0.3636364), wk = 0.0018182 k( 308) = ( 0.3000000 0.3000000 -0.2727273), wk = 0.0018182 k( 309) = ( 0.3000000 0.3000000 -0.1818182), wk = 0.0018182 k( 310) = ( 0.3000000 0.3000000 -0.0909091), wk = 0.0018182 k( 311) = ( 0.3000000 0.4000000 -0.0000000), wk = 0.0018182 k( 312) = ( 0.3000000 0.4000000 0.0909091), wk = 0.0018182 k( 313) = ( 0.3000000 0.4000000 0.1818182), wk = 0.0018182 k( 314) = ( 0.3000000 0.4000000 0.2727273), wk = 0.0018182 k( 315) = ( 0.3000000 0.4000000 0.3636364), wk = 0.0018182 k( 316) = ( 0.3000000 0.4000000 0.4545455), wk = 0.0018182 k( 317) = ( 0.3000000 0.4000000 -0.4545455), wk = 0.0018182 k( 318) = ( 0.3000000 0.4000000 -0.3636364), wk = 0.0018182 k( 319) = ( 0.3000000 0.4000000 -0.2727273), wk = 0.0018182 k( 320) = ( 0.3000000 0.4000000 -0.1818182), wk = 0.0018182 k( 321) = ( 0.3000000 0.4000000 -0.0909091), wk = 0.0018182 k( 322) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0018182 k( 323) = ( 0.3000000 -0.5000000 0.0909091), wk = 0.0018182 k( 324) = ( 0.3000000 -0.5000000 0.1818182), wk = 0.0018182 k( 325) = ( 0.3000000 -0.5000000 0.2727273), wk = 0.0018182 k( 326) = ( 0.3000000 -0.5000000 0.3636364), wk = 0.0018182 k( 327) = ( 0.3000000 -0.5000000 0.4545455), wk = 0.0018182 k( 328) = ( 0.3000000 -0.5000000 -0.4545455), wk = 0.0018182 k( 329) = ( 0.3000000 -0.5000000 -0.3636364), wk = 0.0018182 k( 330) = ( 0.3000000 -0.5000000 -0.2727273), wk = 0.0018182 k( 331) = ( 0.3000000 -0.5000000 -0.1818182), wk = 0.0018182 k( 332) = ( 0.3000000 -0.5000000 -0.0909091), wk = 0.0018182 k( 333) = ( 0.3000000 -0.4000000 0.0000000), wk = 0.0018182 k( 334) = ( 0.3000000 -0.4000000 0.0909091), wk = 0.0018182 k( 335) = ( 0.3000000 -0.4000000 0.1818182), wk = 0.0018182 k( 336) = ( 0.3000000 -0.4000000 0.2727273), wk = 0.0018182 k( 337) = ( 0.3000000 -0.4000000 0.3636364), wk = 0.0018182 k( 338) = ( 0.3000000 -0.4000000 0.4545455), wk = 0.0018182 k( 339) = ( 0.3000000 -0.4000000 -0.4545455), wk = 0.0018182 k( 340) = ( 0.3000000 -0.4000000 -0.3636364), wk = 0.0018182 k( 341) = ( 0.3000000 -0.4000000 -0.2727273), wk = 0.0018182 k( 342) = ( 0.3000000 -0.4000000 -0.1818182), wk = 0.0018182 k( 343) = ( 0.3000000 -0.4000000 -0.0909091), wk = 0.0018182 k( 344) = ( 0.3000000 -0.3000000 0.0000000), wk = 0.0018182 k( 345) = ( 0.3000000 -0.3000000 0.0909091), wk = 0.0036364 k( 346) = ( 0.3000000 -0.3000000 0.1818182), wk = 0.0036364 k( 347) = ( 0.3000000 -0.3000000 0.2727273), wk = 0.0036364 k( 348) = ( 0.3000000 -0.3000000 0.3636364), wk = 0.0036364 k( 349) = ( 0.3000000 -0.3000000 0.4545455), wk = 0.0036364 k( 350) = ( 0.3000000 -0.2000000 0.0000000), wk = 0.0018182 k( 351) = ( 0.3000000 -0.2000000 0.0909091), wk = 0.0018182 k( 352) = ( 0.3000000 -0.2000000 0.1818182), wk = 0.0018182 k( 353) = ( 0.3000000 -0.2000000 0.2727273), wk = 0.0018182 k( 354) = ( 0.3000000 -0.2000000 0.3636364), wk = 0.0018182 k( 355) = ( 0.3000000 -0.2000000 0.4545455), wk = 0.0018182 k( 356) = ( 0.3000000 -0.2000000 -0.4545455), wk = 0.0018182 k( 357) = ( 0.3000000 -0.2000000 -0.3636364), wk = 0.0018182 k( 358) = ( 0.3000000 -0.2000000 -0.2727273), wk = 0.0018182 k( 359) = ( 0.3000000 -0.2000000 -0.1818182), wk = 0.0018182 k( 360) = ( 0.3000000 -0.2000000 -0.0909091), wk = 0.0018182 k( 361) = ( 0.3000000 -0.1000000 0.0000000), wk = 0.0018182 k( 362) = ( 0.3000000 -0.1000000 0.0909091), wk = 0.0018182 k( 363) = ( 0.3000000 -0.1000000 0.1818182), wk = 0.0018182 k( 364) = ( 0.3000000 -0.1000000 0.2727273), wk = 0.0018182 k( 365) = ( 0.3000000 -0.1000000 0.3636364), wk = 0.0018182 k( 366) = ( 0.3000000 -0.1000000 0.4545455), wk = 0.0018182 k( 367) = ( 0.3000000 -0.1000000 -0.4545455), wk = 0.0018182 k( 368) = ( 0.3000000 -0.1000000 -0.3636364), wk = 0.0018182 k( 369) = ( 0.3000000 -0.1000000 -0.2727273), wk = 0.0018182 k( 370) = ( 0.3000000 -0.1000000 -0.1818182), wk = 0.0018182 k( 371) = ( 0.3000000 -0.1000000 -0.0909091), wk = 0.0018182 k( 372) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0018182 k( 373) = ( 0.4000000 -0.0000000 0.0909091), wk = 0.0018182 k( 374) = ( 0.4000000 -0.0000000 0.1818182), wk = 0.0018182 k( 375) = ( 0.4000000 -0.0000000 0.2727273), wk = 0.0018182 k( 376) = ( 0.4000000 -0.0000000 0.3636364), wk = 0.0018182 k( 377) = ( 0.4000000 -0.0000000 0.4545455), wk = 0.0018182 k( 378) = ( 0.4000000 -0.0000000 -0.4545455), wk = 0.0018182 k( 379) = ( 0.4000000 -0.0000000 -0.3636364), wk = 0.0018182 k( 380) = ( 0.4000000 -0.0000000 -0.2727273), wk = 0.0018182 k( 381) = ( 0.4000000 -0.0000000 -0.1818182), wk = 0.0018182 k( 382) = ( 0.4000000 -0.0000000 -0.0909091), wk = 0.0018182 k( 383) = ( 0.4000000 0.1000000 -0.0000000), wk = 0.0018182 k( 384) = ( 0.4000000 0.1000000 0.0909091), wk = 0.0018182 k( 385) = ( 0.4000000 0.1000000 0.1818182), wk = 0.0018182 k( 386) = ( 0.4000000 0.1000000 0.2727273), wk = 0.0018182 k( 387) = ( 0.4000000 0.1000000 0.3636364), wk = 0.0018182 k( 388) = ( 0.4000000 0.1000000 0.4545455), wk = 0.0018182 k( 389) = ( 0.4000000 0.1000000 -0.4545455), wk = 0.0018182 k( 390) = ( 0.4000000 0.1000000 -0.3636364), wk = 0.0018182 k( 391) = ( 0.4000000 0.1000000 -0.2727273), wk = 0.0018182 k( 392) = ( 0.4000000 0.1000000 -0.1818182), wk = 0.0018182 k( 393) = ( 0.4000000 0.1000000 -0.0909091), wk = 0.0018182 k( 394) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0018182 k( 395) = ( 0.4000000 0.2000000 0.0909091), wk = 0.0018182 k( 396) = ( 0.4000000 0.2000000 0.1818182), wk = 0.0018182 k( 397) = ( 0.4000000 0.2000000 0.2727273), wk = 0.0018182 k( 398) = ( 0.4000000 0.2000000 0.3636364), wk = 0.0018182 k( 399) = ( 0.4000000 0.2000000 0.4545455), wk = 0.0018182 k( 400) = ( 0.4000000 0.2000000 -0.4545455), wk = 0.0018182 k( 401) = ( 0.4000000 0.2000000 -0.3636364), wk = 0.0018182 k( 402) = ( 0.4000000 0.2000000 -0.2727273), wk = 0.0018182 k( 403) = ( 0.4000000 0.2000000 -0.1818182), wk = 0.0018182 k( 404) = ( 0.4000000 0.2000000 -0.0909091), wk = 0.0018182 k( 405) = ( 0.4000000 0.3000000 -0.0000000), wk = 0.0018182 k( 406) = ( 0.4000000 0.3000000 0.0909091), wk = 0.0018182 k( 407) = ( 0.4000000 0.3000000 0.1818182), wk = 0.0018182 k( 408) = ( 0.4000000 0.3000000 0.2727273), wk = 0.0018182 k( 409) = ( 0.4000000 0.3000000 0.3636364), wk = 0.0018182 k( 410) = ( 0.4000000 0.3000000 0.4545455), wk = 0.0018182 k( 411) = ( 0.4000000 0.3000000 -0.4545455), wk = 0.0018182 k( 412) = ( 0.4000000 0.3000000 -0.3636364), wk = 0.0018182 k( 413) = ( 0.4000000 0.3000000 -0.2727273), wk = 0.0018182 k( 414) = ( 0.4000000 0.3000000 -0.1818182), wk = 0.0018182 k( 415) = ( 0.4000000 0.3000000 -0.0909091), wk = 0.0018182 k( 416) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0018182 k( 417) = ( 0.4000000 0.4000000 0.0909091), wk = 0.0018182 k( 418) = ( 0.4000000 0.4000000 0.1818182), wk = 0.0018182 k( 419) = ( 0.4000000 0.4000000 0.2727273), wk = 0.0018182 k( 420) = ( 0.4000000 0.4000000 0.3636364), wk = 0.0018182 k( 421) = ( 0.4000000 0.4000000 0.4545455), wk = 0.0018182 k( 422) = ( 0.4000000 0.4000000 -0.4545455), wk = 0.0018182 k( 423) = ( 0.4000000 0.4000000 -0.3636364), wk = 0.0018182 k( 424) = ( 0.4000000 0.4000000 -0.2727273), wk = 0.0018182 k( 425) = ( 0.4000000 0.4000000 -0.1818182), wk = 0.0018182 k( 426) = ( 0.4000000 0.4000000 -0.0909091), wk = 0.0018182 k( 427) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0018182 k( 428) = ( 0.4000000 -0.5000000 0.0909091), wk = 0.0018182 k( 429) = ( 0.4000000 -0.5000000 0.1818182), wk = 0.0018182 k( 430) = ( 0.4000000 -0.5000000 0.2727273), wk = 0.0018182 k( 431) = ( 0.4000000 -0.5000000 0.3636364), wk = 0.0018182 k( 432) = ( 0.4000000 -0.5000000 0.4545455), wk = 0.0018182 k( 433) = ( 0.4000000 -0.5000000 -0.4545455), wk = 0.0018182 k( 434) = ( 0.4000000 -0.5000000 -0.3636364), wk = 0.0018182 k( 435) = ( 0.4000000 -0.5000000 -0.2727273), wk = 0.0018182 k( 436) = ( 0.4000000 -0.5000000 -0.1818182), wk = 0.0018182 k( 437) = ( 0.4000000 -0.5000000 -0.0909091), wk = 0.0018182 k( 438) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0018182 k( 439) = ( 0.4000000 -0.4000000 0.0909091), wk = 0.0036364 k( 440) = ( 0.4000000 -0.4000000 0.1818182), wk = 0.0036364 k( 441) = ( 0.4000000 -0.4000000 0.2727273), wk = 0.0036364 k( 442) = ( 0.4000000 -0.4000000 0.3636364), wk = 0.0036364 k( 443) = ( 0.4000000 -0.4000000 0.4545455), wk = 0.0036364 k( 444) = ( 0.4000000 -0.3000000 0.0000000), wk = 0.0018182 k( 445) = ( 0.4000000 -0.3000000 0.0909091), wk = 0.0018182 k( 446) = ( 0.4000000 -0.3000000 0.1818182), wk = 0.0018182 k( 447) = ( 0.4000000 -0.3000000 0.2727273), wk = 0.0018182 k( 448) = ( 0.4000000 -0.3000000 0.3636364), wk = 0.0018182 k( 449) = ( 0.4000000 -0.3000000 0.4545455), wk = 0.0018182 k( 450) = ( 0.4000000 -0.3000000 -0.4545455), wk = 0.0018182 k( 451) = ( 0.4000000 -0.3000000 -0.3636364), wk = 0.0018182 k( 452) = ( 0.4000000 -0.3000000 -0.2727273), wk = 0.0018182 k( 453) = ( 0.4000000 -0.3000000 -0.1818182), wk = 0.0018182 k( 454) = ( 0.4000000 -0.3000000 -0.0909091), wk = 0.0018182 k( 455) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0018182 k( 456) = ( 0.4000000 -0.2000000 0.0909091), wk = 0.0018182 k( 457) = ( 0.4000000 -0.2000000 0.1818182), wk = 0.0018182 k( 458) = ( 0.4000000 -0.2000000 0.2727273), wk = 0.0018182 k( 459) = ( 0.4000000 -0.2000000 0.3636364), wk = 0.0018182 k( 460) = ( 0.4000000 -0.2000000 0.4545455), wk = 0.0018182 k( 461) = ( 0.4000000 -0.2000000 -0.4545455), wk = 0.0018182 k( 462) = ( 0.4000000 -0.2000000 -0.3636364), wk = 0.0018182 k( 463) = ( 0.4000000 -0.2000000 -0.2727273), wk = 0.0018182 k( 464) = ( 0.4000000 -0.2000000 -0.1818182), wk = 0.0018182 k( 465) = ( 0.4000000 -0.2000000 -0.0909091), wk = 0.0018182 k( 466) = ( 0.4000000 -0.1000000 0.0000000), wk = 0.0018182 k( 467) = ( 0.4000000 -0.1000000 0.0909091), wk = 0.0018182 k( 468) = ( 0.4000000 -0.1000000 0.1818182), wk = 0.0018182 k( 469) = ( 0.4000000 -0.1000000 0.2727273), wk = 0.0018182 k( 470) = ( 0.4000000 -0.1000000 0.3636364), wk = 0.0018182 k( 471) = ( 0.4000000 -0.1000000 0.4545455), wk = 0.0018182 k( 472) = ( 0.4000000 -0.1000000 -0.4545455), wk = 0.0018182 k( 473) = ( 0.4000000 -0.1000000 -0.3636364), wk = 0.0018182 k( 474) = ( 0.4000000 -0.1000000 -0.2727273), wk = 0.0018182 k( 475) = ( 0.4000000 -0.1000000 -0.1818182), wk = 0.0018182 k( 476) = ( 0.4000000 -0.1000000 -0.0909091), wk = 0.0018182 k( 477) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0009091 k( 478) = ( -0.5000000 0.0000000 0.0909091), wk = 0.0018182 k( 479) = ( -0.5000000 0.0000000 0.1818182), wk = 0.0018182 k( 480) = ( -0.5000000 0.0000000 0.2727273), wk = 0.0018182 k( 481) = ( -0.5000000 0.0000000 0.3636364), wk = 0.0018182 k( 482) = ( -0.5000000 0.0000000 0.4545455), wk = 0.0018182 k( 483) = ( -0.5000000 0.1000000 0.0000000), wk = 0.0018182 k( 484) = ( -0.5000000 0.1000000 0.0909091), wk = 0.0018182 k( 485) = ( -0.5000000 0.1000000 0.1818182), wk = 0.0018182 k( 486) = ( -0.5000000 0.1000000 0.2727273), wk = 0.0018182 k( 487) = ( -0.5000000 0.1000000 0.3636364), wk = 0.0018182 k( 488) = ( -0.5000000 0.1000000 0.4545455), wk = 0.0018182 k( 489) = ( -0.5000000 0.1000000 -0.4545455), wk = 0.0018182 k( 490) = ( -0.5000000 0.1000000 -0.3636364), wk = 0.0018182 k( 491) = ( -0.5000000 0.1000000 -0.2727273), wk = 0.0018182 k( 492) = ( -0.5000000 0.1000000 -0.1818182), wk = 0.0018182 k( 493) = ( -0.5000000 0.1000000 -0.0909091), wk = 0.0018182 k( 494) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0018182 k( 495) = ( -0.5000000 0.2000000 0.0909091), wk = 0.0018182 k( 496) = ( -0.5000000 0.2000000 0.1818182), wk = 0.0018182 k( 497) = ( -0.5000000 0.2000000 0.2727273), wk = 0.0018182 k( 498) = ( -0.5000000 0.2000000 0.3636364), wk = 0.0018182 k( 499) = ( -0.5000000 0.2000000 0.4545455), wk = 0.0018182 k( 500) = ( -0.5000000 0.2000000 -0.4545455), wk = 0.0018182 k( 501) = ( -0.5000000 0.2000000 -0.3636364), wk = 0.0018182 k( 502) = ( -0.5000000 0.2000000 -0.2727273), wk = 0.0018182 k( 503) = ( -0.5000000 0.2000000 -0.1818182), wk = 0.0018182 k( 504) = ( -0.5000000 0.2000000 -0.0909091), wk = 0.0018182 k( 505) = ( -0.5000000 0.3000000 -0.0000000), wk = 0.0018182 k( 506) = ( -0.5000000 0.3000000 0.0909091), wk = 0.0018182 k( 507) = ( -0.5000000 0.3000000 0.1818182), wk = 0.0018182 k( 508) = ( -0.5000000 0.3000000 0.2727273), wk = 0.0018182 k( 509) = ( -0.5000000 0.3000000 0.3636364), wk = 0.0018182 k( 510) = ( -0.5000000 0.3000000 0.4545455), wk = 0.0018182 k( 511) = ( -0.5000000 0.3000000 -0.4545455), wk = 0.0018182 k( 512) = ( -0.5000000 0.3000000 -0.3636364), wk = 0.0018182 k( 513) = ( -0.5000000 0.3000000 -0.2727273), wk = 0.0018182 k( 514) = ( -0.5000000 0.3000000 -0.1818182), wk = 0.0018182 k( 515) = ( -0.5000000 0.3000000 -0.0909091), wk = 0.0018182 k( 516) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0018182 k( 517) = ( -0.5000000 0.4000000 0.0909091), wk = 0.0018182 k( 518) = ( -0.5000000 0.4000000 0.1818182), wk = 0.0018182 k( 519) = ( -0.5000000 0.4000000 0.2727273), wk = 0.0018182 k( 520) = ( -0.5000000 0.4000000 0.3636364), wk = 0.0018182 k( 521) = ( -0.5000000 0.4000000 0.4545455), wk = 0.0018182 k( 522) = ( -0.5000000 0.4000000 -0.4545455), wk = 0.0018182 k( 523) = ( -0.5000000 0.4000000 -0.3636364), wk = 0.0018182 k( 524) = ( -0.5000000 0.4000000 -0.2727273), wk = 0.0018182 k( 525) = ( -0.5000000 0.4000000 -0.1818182), wk = 0.0018182 k( 526) = ( -0.5000000 0.4000000 -0.0909091), wk = 0.0018182 k( 527) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0009091 k( 528) = ( -0.5000000 -0.5000000 0.0909091), wk = 0.0018182 k( 529) = ( -0.5000000 -0.5000000 0.1818182), wk = 0.0018182 k( 530) = ( -0.5000000 -0.5000000 0.2727273), wk = 0.0018182 k( 531) = ( -0.5000000 -0.5000000 0.3636364), wk = 0.0018182 k( 532) = ( -0.5000000 -0.5000000 0.4545455), wk = 0.0018182 Dense grid: 11777 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 96, 22) NL pseudopotentials 0.03 Mb ( 48, 38) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 328) G-vector shells 0.00 Mb ( 154) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 96, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.03 Mb ( 38, 2, 22) Arrays for rho mixing 0.12 Mb ( 1024, 8) Initial potential from superposition of free atoms starting charge 13.88804, renormalised to 14.00000 Starting wfc are 4 randomized atomic wfcs + 18 random wfc total cpu time spent up to now is 3.1 secs per-process dynamical memory: 28.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 total cpu time spent up to now is 29.6 secs total energy = -117.72212538 Ry Harris-Foulkes estimate = -117.87359776 Ry estimated scf accuracy < 0.22330436 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 2.9 total cpu time spent up to now is 41.3 secs total energy = -117.77708334 Ry Harris-Foulkes estimate = -117.81676735 Ry estimated scf accuracy < 0.06453609 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 2.0 total cpu time spent up to now is 50.2 secs total energy = -117.79328840 Ry Harris-Foulkes estimate = -117.79372350 Ry estimated scf accuracy < 0.00085722 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-06, avg # of iterations = 2.2 total cpu time spent up to now is 60.3 secs total energy = -117.79353825 Ry Harris-Foulkes estimate = -117.79353958 Ry estimated scf accuracy < 0.00000705 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-08, avg # of iterations = 2.8 total cpu time spent up to now is 70.4 secs total energy = -117.79354057 Ry Harris-Foulkes estimate = -117.79354062 Ry estimated scf accuracy < 0.00000080 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-09, avg # of iterations = 2.2 total cpu time spent up to now is 79.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1487 PWs) bands (ev): -41.9997 -41.9997 -18.3945 -18.3945 -17.7457 -17.7457 -17.7144 -17.7144 3.4720 3.4720 14.4583 14.4583 14.4743 14.4743 15.0582 15.0582 15.8430 15.8430 16.3386 16.3386 17.2053 17.2053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1224 ( 1471 PWs) bands (ev): -41.9873 -41.9873 -18.4267 -18.4267 -17.7887 -17.7887 -17.7357 -17.7357 3.7804 3.7804 12.9672 12.9672 14.6693 14.6693 15.1830 15.1830 16.1341 16.1341 17.1460 17.1460 17.5756 17.5756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2449 ( 1475 PWs) bands (ev): -41.9539 -41.9539 -18.5197 -18.5197 -17.9030 -17.9030 -17.7827 -17.7827 4.6595 4.6595 11.2708 11.2708 15.2614 15.2614 15.3148 15.3148 15.5598 15.5598 17.2413 17.2413 19.8931 19.8931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3673 ( 1466 PWs) bands (ev): -41.9100 -41.9100 -18.6549 -18.6549 -18.0332 -18.0332 -17.8405 -17.8405 5.9777 5.9777 9.9391 9.9391 14.0464 14.0464 16.1653 16.1653 16.1971 16.1971 17.5026 17.5026 22.0287 22.0287 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 = 0.0000 0.0000 0.4898 ( 1474 PWs) bands (ev): -41.8694 -41.8694 -18.7898 -18.7898 -18.1351 -18.1351 -17.8918 -17.8918 7.5245 7.5245 9.0319 9.0319 12.6909 12.6909 16.9304 16.9304 17.2969 17.2969 17.7604 17.7604 23.6427 23.6427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6122 ( 1480 PWs) bands (ev): -41.8452 -41.8452 -18.8733 -18.8733 -18.1893 -18.1893 -17.9217 -17.9217 8.5734 8.5734 8.9232 8.9232 11.5009 11.5009 17.5581 17.5581 17.9021 17.9021 18.1929 18.1929 23.5036 23.5037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005 0.0673 ( 1467 PWs) bands (ev): -41.9875 -41.9875 -18.4256 -18.4256 -17.7880 -17.7880 -17.7340 -17.7340 3.7684 3.7684 13.0818 13.0818 14.5734 14.5734 14.9615 14.9615 16.3004 16.3004 17.0995 17.0995 17.6667 17.6667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1286 0.1286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1005 0.1898 ( 1464 PWs) bands (ev): -41.9638 -41.9638 -18.4927 -18.4927 -17.8740 -17.8740 -17.7624 -17.7624 4.3786 4.3786 11.7282 11.7282 14.8550 14.8550 15.3058 15.3058 15.9551 15.9551 17.1149 17.1149 19.3243 19.3243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1005 0.3122 ( 1474 PWs) bands (ev): -41.9250 -41.9250 -18.6081 -18.6081 -17.9916 -17.9916 -17.8187 -17.8187 5.4782 5.4782 10.3996 10.3996 14.5205 14.5205 15.7288 15.7288 16.0350 16.0350 17.3944 17.3944 21.2619 21.2619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005 0.4347 ( 1471 PWs) bands (ev): -41.8832 -41.8832 -18.7375 -18.7375 -18.1018 -18.1018 -17.8801 -17.8801 6.8962 6.8962 9.3872 9.3872 13.3019 13.3019 16.4604 16.4604 16.8902 16.8902 17.7298 17.7298 22.7337 22.7337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005 0.5571 ( 1478 PWs) bands (ev): -41.8519 -41.8519 -18.8364 -18.8364 -18.1773 -18.1773 -17.9253 -17.9253 8.3471 8.3471 8.7765 8.7765 12.0782 12.0782 17.2115 17.2115 17.7253 17.7253 18.0642 18.0642 22.9910 22.9910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005 0.6796 ( 1480 PWs) bands (ev): -41.8411 -41.8411 -18.8708 -18.8708 -18.2024 -18.2024 -17.9407 -17.9407 8.5665 8.5665 9.1331 9.1331 11.4207 11.4207 17.6696 17.6696 17.7268 17.7268 18.4409 18.4409 22.7051 22.7051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005-0.5449 ( 1477 PWs) bands (ev): -41.8542 -41.8542 -18.8290 -18.8290 -18.1719 -18.1719 -17.9220 -17.9220 8.2150 8.2150 8.8169 8.8169 12.1911 12.1911 17.1422 17.1422 17.6801 17.6801 18.0141 18.0141 23.0235 23.0235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005-0.4224 ( 1473 PWs) bands (ev): -41.8871 -41.8871 -18.7252 -18.7252 -18.0920 -18.0920 -17.8744 -17.8744 6.7467 6.7467 9.4714 9.4714 13.4298 13.4298 16.3835 16.3835 16.7918 16.7918 17.6989 17.6989 22.6292 22.6292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005-0.3000 ( 1475 PWs) bands (ev): -41.9292 -41.9292 -18.5953 -18.5953 -17.9796 -17.9796 -17.8125 -17.8125 5.3505 5.3505 10.5203 10.5203 14.6216 14.6216 15.6650 15.6650 15.9752 15.9752 17.3604 17.3604 21.0778 21.0778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1005-0.1775 ( 1463 PWs) bands (ev): -41.9670 -41.9670 -18.4834 -18.4834 -17.8633 -17.8633 -17.7580 -17.7580 4.2935 4.2935 11.8716 11.8716 14.8200 14.8200 15.2734 15.2734 16.0048 16.0048 17.0993 17.0993 19.1310 19.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1005-0.0551 ( 1469 PWs) bands (ev): -41.9887 -41.9887 -18.4223 -18.4223 -17.7829 -17.7829 -17.7332 -17.7332 3.7386 3.7386 13.1832 13.1832 14.5645 14.5645 14.9256 14.9256 16.3114 16.3114 17.1081 17.1081 17.5611 17.5611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6747 0.6747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2011 0.1347 ( 1464 PWs) bands (ev): -41.9555 -41.9555 -18.5209 -18.5209 -17.9070 -17.9070 -17.7590 -17.7590 4.5779 4.5779 11.4333 11.4333 14.6975 14.6975 15.2441 15.2441 16.4228 16.4228 16.9331 16.9331 19.7848 19.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011 0.2571 ( 1470 PWs) bands (ev): -41.9270 -41.9270 -18.6131 -18.6131 -17.9911 -17.9911 -17.7944 -17.7944 5.3603 5.3603 10.5672 10.5672 14.6319 14.6319 15.4198 15.4198 16.3872 16.3872 17.2394 17.2394 20.9674 20.9674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011 0.3796 ( 1470 PWs) bands (ev): -41.8911 -41.8911 -18.7170 -18.7170 -18.0840 -18.0840 -17.8592 -17.8592 6.4909 6.4909 9.7235 9.7235 13.8655 13.8655 15.7917 15.7917 16.9149 16.9149 17.6863 17.6863 21.9352 21.9353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011 0.5020 ( 1475 PWs) bands (ev): -41.8591 -41.8591 -18.7964 -18.7964 -18.1690 -18.1690 -17.9228 -17.9228 7.7470 7.7470 9.1133 9.1133 12.7976 12.7976 16.4220 16.4220 17.7369 17.7369 18.0329 18.0329 21.8720 21.8720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011 0.6245 ( 1481 PWs) bands (ev): -41.8413 -41.8413 -18.8347 -18.8347 -18.2204 -18.2204 -17.9582 -17.9582 8.6026 8.6026 8.9163 8.9163 11.9857 11.9857 17.0498 17.0498 17.6962 17.6962 18.8414 18.8414 21.2429 21.2429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011 0.7469 ( 1478 PWs) bands (ev): -41.8434 -41.8434 -18.8305 -18.8305 -18.2142 -18.2142 -17.9541 -17.9541 8.5202 8.5202 8.9006 8.9006 12.0978 12.0978 16.9464 16.9464 17.7384 17.7384 18.7088 18.7088 21.3490 21.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011-0.4775 ( 1475 PWs) bands (ev): -41.8647 -41.8647 -18.7836 -18.7836 -18.1537 -18.1537 -17.9117 -17.9117 7.5021 7.5021 9.2106 9.2106 13.0067 13.0067 16.2855 16.2855 17.6135 17.6135 17.9361 17.9361 21.9695 21.9695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011-0.3551 ( 1469 PWs) bands (ev): -41.8983 -41.8983 -18.6973 -18.6973 -18.0654 -18.0654 -17.8452 -17.8452 6.2457 6.2457 9.8781 9.8781 14.0663 14.0663 15.6900 15.6900 16.7622 16.7622 17.6071 17.6071 21.8053 21.8053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011-0.2327 ( 1471 PWs) bands (ev): -41.9336 -41.9336 -18.5923 -18.5923 -17.9730 -17.9730 -17.7842 -17.7842 5.1708 5.1708 10.7487 10.7487 14.6855 14.6855 15.3853 15.3853 16.3683 16.3683 17.1483 17.1483 20.7195 20.7195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011-0.1102 ( 1460 PWs) bands (ev): -41.9594 -41.9594 -18.5075 -18.5075 -17.8932 -17.8932 -17.7566 -17.7566 4.4755 4.4755 11.5753 11.5753 14.6938 14.6938 15.1985 15.1985 16.4132 16.4132 16.9384 16.9384 19.5958 19.5958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011 0.0122 ( 1460 PWs) bands (ev): -41.9675 -41.9675 -18.4795 -18.4795 -17.8606 -17.8606 -17.7558 -17.7558 4.2676 4.2676 11.8939 11.8939 14.7271 14.7271 15.0429 15.0429 16.3493 16.3493 17.0090 17.0090 19.1811 19.1811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3016 0.2020 ( 1469 PWs) bands (ev): -41.9156 -41.9156 -18.6660 -18.6660 -18.0235 -18.0235 -17.7854 -17.7854 5.6441 5.6441 10.2854 10.2854 14.5612 14.5612 15.3950 15.3950 17.0111 17.0111 17.0545 17.0545 21.1261 21.1261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3016 0.3245 ( 1468 PWs) bands (ev): -41.8908 -41.8908 -18.7490 -18.7490 -18.0831 -18.0831 -17.8221 -17.8221 6.3580 6.3580 9.8676 9.8676 14.2781 14.2781 15.3684 15.3684 17.1797 17.1797 17.6212 17.6212 21.4919 21.4919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3016 0.4469 ( 1467 PWs) bands (ev): -41.8652 -41.8652 -18.7992 -18.7992 -18.1543 -18.1543 -17.8857 -17.8857 7.2473 7.2473 9.4477 9.4477 13.5277 13.5277 15.6900 15.6900 17.7145 17.7145 18.0346 18.0346 21.3112 21.3112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3016 0.5694 ( 1475 PWs) bands (ev): -41.8470 -41.8470 -18.8089 -18.8089 -18.2237 -18.2237 -17.9385 -17.9385 8.1105 8.1105 9.0776 9.0776 12.7776 12.7776 16.2798 16.2798 17.5855 17.5855 19.0262 19.0262 20.6424 20.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3016 0.6918 ( 1469 PWs) bands (ev): -41.8418 -41.8418 -18.8064 -18.8064 -18.2485 -18.2485 -17.9537 -17.9537 8.5275 8.5275 8.8409 8.8409 12.5283 12.5283 16.6198 16.6198 17.3527 17.3527 19.7597 19.7597 20.0979 20.0979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3016 0.8143 ( 1476 PWs) bands (ev): -41.8513 -41.8513 -18.8090 -18.8090 -18.2052 -18.2052 -17.9259 -17.9259 7.8699 7.8699 9.1849 9.1849 12.9701 12.9701 16.0920 16.0920 17.6804 17.6804 18.6934 18.6934 20.8616 20.8616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3016-0.4102 ( 1468 PWs) bands (ev): -41.8725 -41.8725 -18.7888 -18.7888 -18.1320 -18.1320 -17.8659 -17.8659 6.9723 6.9723 9.5688 9.5688 13.7799 13.7799 15.5537 15.5537 17.5736 17.5736 17.8884 17.8884 21.4437 21.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3016-0.2878 ( 1468 PWs) bands (ev): -41.8987 -41.8987 -18.7261 -18.7261 -18.0638 -18.0638 -17.8070 -17.8070 6.1185 6.1185 9.9978 9.9978 14.4144 14.4144 15.3538 15.3538 17.0784 17.0784 17.4668 17.4668 21.4072 21.4072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3016-0.1653 ( 1468 PWs) bands (ev): -41.9216 -41.9216 -18.6405 -18.6405 -18.0083 -18.0083 -17.7822 -17.7822 5.4841 5.4841 10.3931 10.3931 14.5901 14.5901 15.4086 15.4086 16.8441 16.8441 17.0649 17.0649 21.0118 21.0118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3016-0.0429 ( 1464 PWs) bands (ev): -41.9339 -41.9339 -18.5819 -18.5819 -17.9735 -17.9735 -17.7867 -17.7867 5.1723 5.1723 10.6226 10.6226 14.6633 14.6633 15.4093 15.4093 16.3872 16.3872 17.1900 17.1900 20.7673 20.7673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3016 0.0796 ( 1467 PWs) bands (ev): -41.9316 -41.9316 -18.5934 -18.5934 -17.9805 -17.9805 -17.7845 -17.7845 5.2282 5.2282 10.5793 10.5793 14.6457 14.6457 15.4121 15.4121 16.4800 16.4800 17.1621 17.1621 20.8137 20.8137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021 0.2694 ( 1469 PWs) bands (ev): -41.8830 -41.8830 -18.8010 -18.8010 -18.0955 -18.0955 -17.8058 -17.8058 6.5079 6.5079 9.7779 9.7779 14.3457 14.3457 15.3225 15.3225 17.4381 17.4381 17.7567 17.7567 21.3304 21.3304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021 0.3918 ( 1466 PWs) bands (ev): -41.8692 -41.8692 -18.8355 -18.8355 -18.1304 -18.1304 -17.8360 -17.8360 6.9138 6.9138 9.6592 9.6592 14.0968 14.0968 15.2943 15.2943 17.6552 17.6552 18.0689 18.0689 21.1634 21.1634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021 0.5143 ( 1468 PWs) bands (ev): -41.8575 -41.8575 -18.8193 -18.8193 -18.1833 -18.1833 -17.8873 -17.8873 7.4843 7.4843 9.3249 9.3249 13.5627 13.5627 15.6382 15.6382 17.4956 17.4956 18.6883 18.6883 20.8776 20.8776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021 0.6367 ( 1473 PWs) bands (ev): -41.8515 -41.8515 -18.7884 -18.7884 -18.2285 -18.2285 -17.9190 -17.9190 8.0420 8.0420 8.8915 8.8915 13.1940 13.1940 16.1948 16.1948 16.9734 16.9734 19.3195 19.3195 20.8111 20.8111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4021 0.7592 ( 1467 PWs) bands (ev): -41.8530 -41.8530 -18.7983 -18.7983 -18.2150 -18.2150 -17.9106 -17.9106 7.8493 7.8493 9.0517 9.0517 13.2940 13.2940 15.9798 15.9798 17.1828 17.1828 19.1321 19.1321 20.8020 20.8020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021 0.8816 ( 1472 PWs) bands (ev): -41.8617 -41.8617 -18.8307 -18.8307 -18.1606 -18.1606 -17.8669 -17.8669 7.2417 7.2417 9.4831 9.4831 13.7853 13.7853 15.4551 15.4551 17.6320 17.6320 18.3878 18.3878 20.9839 20.9839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021-0.3429 ( 1468 PWs) bands (ev): -41.8747 -41.8747 -18.8280 -18.8280 -18.1141 -18.1141 -17.8194 -17.8194 6.7287 6.7287 9.7315 9.7315 14.2403 14.2403 15.2728 15.2728 17.5764 17.5764 17.9376 17.9376 21.2540 21.2540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021-0.2204 ( 1469 PWs) bands (ev): -41.8882 -41.8882 -18.7747 -18.7747 -18.0867 -18.0867 -17.8049 -17.8049 6.3983 6.3983 9.7771 9.7771 14.3704 14.3704 15.3734 15.3734 17.2727 17.2727 17.7090 17.7090 21.3830 21.3830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021-0.0980 ( 1469 PWs) bands (ev): -41.8977 -41.8977 -18.7046 -18.7046 -18.0763 -18.0763 -17.8206 -17.8206 6.2386 6.2386 9.7307 9.7307 14.3486 14.3486 15.6032 15.6032 16.6086 16.6086 17.8315 17.8315 21.5681 21.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021 0.0245 ( 1461 PWs) bands (ev): -41.9001 -41.9001 -18.6816 -18.6816 -18.0753 -18.0753 -17.8286 -17.8286 6.2059 6.2059 9.7116 9.7116 14.3218 14.3218 15.8385 15.8385 16.2405 16.2405 17.8938 17.8938 21.6366 21.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021 0.1469 ( 1470 PWs) bands (ev): -41.8946 -41.8946 -18.7307 -18.7307 -18.0788 -18.0788 -17.8128 -17.8128 6.2849 6.2849 9.7512 9.7512 14.3679 14.3679 15.4831 15.4831 16.8906 16.8906 17.7684 17.7684 21.4936 21.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5026-0.3367 ( 1464 PWs) bands (ev): -41.8706 -41.8706 -18.8554 -18.8554 -18.1190 -18.1190 -17.8133 -17.8133 6.7960 6.7960 9.7251 9.7251 14.2548 14.2548 15.2670 15.2670 17.6317 17.6317 18.1002 18.1002 21.1733 21.1733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5026-0.2143 ( 1470 PWs) bands (ev): -41.8707 -41.8707 -18.8281 -18.8281 -18.1296 -18.1296 -17.8322 -17.8322 6.9110 6.9110 9.5643 9.5643 14.1419 14.1419 15.3430 15.3430 17.4540 17.4540 18.2210 18.2210 21.2174 21.2174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5026-0.0918 ( 1468 PWs) bands (ev): -41.8708 -41.8708 -18.7725 -18.7725 -18.1557 -18.1557 -17.8656 -17.8656 7.1606 7.1606 9.2385 9.2385 13.8790 13.8790 15.7377 15.7377 16.8376 16.8376 18.5860 18.5860 21.4420 21.4420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5026 0.0306 ( 1462 PWs) bands (ev): -41.8709 -41.8709 -18.7549 -18.7549 -18.1653 -18.1653 -17.8746 -17.8746 7.2458 7.2458 9.1333 9.1333 13.7996 13.7996 16.0296 16.0296 16.4889 16.4889 18.6961 18.6961 21.5565 21.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5026 0.1531 ( 1469 PWs) bands (ev): -41.8708 -41.8708 -18.8001 -18.8001 -18.1419 -18.1419 -17.8498 -17.8498 7.0332 7.0332 9.4012 9.4012 14.0098 14.0098 15.4957 15.4957 17.1818 17.1818 18.4035 18.4035 21.3077 21.3077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5026 0.2755 ( 1466 PWs) bands (ev): -41.8706 -41.8706 -18.8482 -18.8482 -18.1217 -18.1217 -17.8185 -17.8185 6.8261 6.8261 9.6822 9.6822 14.2279 14.2279 15.2792 15.2792 17.5999 17.5999 18.1186 18.1186 21.1799 21.1799 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0103 0.0673 ( 1467 PWs) bands (ev): -41.9875 -41.9875 -18.4256 -18.4256 -17.7880 -17.7880 -17.7340 -17.7340 3.7684 3.7684 13.0818 13.0818 14.5734 14.5734 14.9615 14.9615 16.3004 16.3004 17.0995 17.0995 17.6667 17.6667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1286 0.1286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0103 0.1898 ( 1464 PWs) bands (ev): -41.9638 -41.9638 -18.4927 -18.4927 -17.8740 -17.8740 -17.7624 -17.7624 4.3786 4.3786 11.7282 11.7282 14.8550 14.8550 15.3058 15.3058 15.9551 15.9551 17.1149 17.1149 19.3243 19.3243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0103 0.3122 ( 1474 PWs) bands (ev): -41.9250 -41.9250 -18.6081 -18.6081 -17.9916 -17.9916 -17.8187 -17.8187 5.4782 5.4782 10.3996 10.3996 14.5205 14.5205 15.7288 15.7288 16.0350 16.0350 17.3944 17.3944 21.2619 21.2619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0103 0.4347 ( 1471 PWs) bands (ev): -41.8832 -41.8832 -18.7375 -18.7375 -18.1018 -18.1018 -17.8801 -17.8801 6.8962 6.8962 9.3872 9.3872 13.3019 13.3019 16.4604 16.4604 16.8902 16.8902 17.7298 17.7298 22.7337 22.7337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0103 0.5571 ( 1478 PWs) bands (ev): -41.8519 -41.8519 -18.8364 -18.8364 -18.1773 -18.1773 -17.9253 -17.9253 8.3471 8.3471 8.7765 8.7765 12.0782 12.0782 17.2115 17.2115 17.7253 17.7253 18.0642 18.0642 22.9910 22.9910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0103 0.6796 ( 1480 PWs) bands (ev): -41.8411 -41.8411 -18.8708 -18.8708 -18.2024 -18.2024 -17.9407 -17.9407 8.5665 8.5665 9.1331 9.1331 11.4207 11.4207 17.6696 17.6696 17.7268 17.7268 18.4409 18.4409 22.7051 22.7051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0103-0.5449 ( 1477 PWs) bands (ev): -41.8542 -41.8542 -18.8290 -18.8290 -18.1719 -18.1719 -17.9220 -17.9220 8.2150 8.2150 8.8169 8.8169 12.1911 12.1911 17.1422 17.1422 17.6801 17.6801 18.0141 18.0141 23.0235 23.0235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0103-0.4224 ( 1473 PWs) bands (ev): -41.8871 -41.8871 -18.7252 -18.7252 -18.0920 -18.0920 -17.8744 -17.8744 6.7467 6.7467 9.4714 9.4714 13.4298 13.4298 16.3835 16.3835 16.7918 16.7918 17.6989 17.6989 22.6292 22.6292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0103-0.3000 ( 1475 PWs) bands (ev): -41.9292 -41.9292 -18.5953 -18.5953 -17.9796 -17.9796 -17.8125 -17.8125 5.3505 5.3505 10.5203 10.5203 14.6216 14.6216 15.6650 15.6650 15.9752 15.9752 17.3604 17.3604 21.0778 21.0778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0103-0.1775 ( 1463 PWs) bands (ev): -41.9670 -41.9670 -18.4834 -18.4834 -17.8633 -17.8633 -17.7580 -17.7580 4.2935 4.2935 11.8716 11.8716 14.8200 14.8200 15.2734 15.2734 16.0048 16.0048 17.0993 17.0993 19.1310 19.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0103-0.0551 ( 1469 PWs) bands (ev): -41.9887 -41.9887 -18.4223 -18.4223 -17.7829 -17.7829 -17.7332 -17.7332 3.7386 3.7386 13.1832 13.1832 14.5645 14.5645 14.9256 14.9256 16.3114 16.3114 17.1081 17.1081 17.5611 17.5611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6747 0.6747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1108 0.1347 ( 1460 PWs) bands (ev): -41.9676 -41.9676 -18.4795 -18.4795 -17.8602 -17.8602 -17.7554 -17.7554 4.2649 4.2649 11.8992 11.8992 14.7252 14.7252 15.0418 15.0418 16.3456 16.3456 17.0127 17.0127 19.1762 19.1762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1108 0.2571 ( 1468 PWs) bands (ev): -41.9367 -41.9367 -18.5758 -18.5758 -17.9629 -17.9629 -17.7905 -17.7905 5.1285 5.1285 10.7034 10.7034 14.6570 14.6570 15.6013 15.6013 16.0661 16.0661 17.3126 17.3126 20.6819 20.6819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1108 0.3796 ( 1472 PWs) bands (ev): -41.8976 -41.8976 -18.6941 -18.6941 -18.0665 -18.0665 -17.8568 -17.8568 6.3846 6.3846 9.6642 9.6642 13.8150 13.8150 16.2690 16.2690 16.4144 16.4144 17.7863 17.7863 22.0727 22.0727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1108 0.5020 ( 1482 PWs) bands (ev): -41.8629 -41.8629 -18.7946 -18.7946 -18.1506 -18.1506 -17.9221 -17.9221 7.8123 7.8123 8.9393 8.9393 12.6745 12.6745 17.0226 17.0226 17.0788 17.0788 18.2721 18.2721 22.5997 22.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1108 0.6245 ( 1474 PWs) bands (ev): -41.8435 -41.8435 -18.8482 -18.8482 -18.1966 -18.1966 -17.9593 -17.9593 8.5861 8.5861 8.9685 8.9685 11.7384 11.7384 17.5405 17.5405 17.6013 17.6013 18.6079 18.6079 22.3524 22.3524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1108 0.7469 ( 1478 PWs) bands (ev): -41.8457 -41.8457 -18.8420 -18.8420 -18.1912 -18.1912 -17.9550 -17.9550 8.6252 8.6252 8.8016 8.8016 11.8769 11.8769 17.4822 17.4822 17.5260 17.5260 18.5639 18.5639 22.4072 22.4072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1108-0.4775 ( 1480 PWs) bands (ev): -41.8689 -41.8689 -18.7775 -18.7775 -18.1363 -18.1363 -17.9105 -17.9105 7.5284 7.5284 9.0557 9.0557 12.9013 12.9013 16.8733 16.8733 16.9468 16.9468 18.1808 18.1808 22.5834 22.5834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1108-0.3551 ( 1475 PWs) bands (ev): -41.9055 -41.9055 -18.6707 -18.6707 -18.0467 -18.0467 -17.8425 -17.8425 6.1109 6.1109 9.8498 9.8498 14.0286 14.0286 16.1252 16.1252 16.2998 16.2998 17.6859 17.6859 21.8426 21.8426 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 = 0.1000 0.1108-0.2327 ( 1465 PWs) bands (ev): -41.9439 -41.9439 -18.5535 -18.5535 -17.9416 -17.9416 -17.7801 -17.7801 4.9191 4.9191 10.9385 10.9385 14.7252 14.7252 15.4827 15.4827 16.0879 16.0879 17.2327 17.2327 20.3639 20.3639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1108-0.1102 ( 1462 PWs) bands (ev): -41.9719 -41.9719 -18.4662 -18.4662 -17.8419 -17.8419 -17.7543 -17.7543 4.1521 4.1521 12.1238 12.1238 14.7002 14.7002 14.9383 14.9383 16.3995 16.3995 16.9899 16.9899 18.9352 18.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4490 0.4490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1108 0.0122 ( 1469 PWs) bands (ev): -41.9807 -41.9807 -18.4385 -18.4385 -17.7834 -17.7834 -17.7724 -17.7724 3.9230 3.9230 12.7013 12.7013 14.6312 14.6312 14.6503 14.6503 16.4793 16.4793 16.9848 16.9848 18.4037 18.4037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2114 0.2020 ( 1463 PWs) bands (ev): -41.9325 -41.9325 -18.5895 -18.5895 -17.9771 -17.9771 -17.7853 -17.7853 5.2058 5.2058 10.5972 10.5972 14.6506 14.6506 15.4126 15.4126 16.4406 16.4406 17.1753 17.1753 20.7961 20.7961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2114 0.3245 ( 1470 PWs) bands (ev): -41.9021 -41.9021 -18.6868 -18.6868 -18.0627 -18.0627 -17.8301 -17.8301 6.1678 6.1678 9.8255 9.8255 14.1504 14.1504 15.8466 15.8466 16.4901 16.4901 17.8029 17.8029 21.6258 21.6258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2114 0.4469 ( 1475 PWs) bands (ev): -41.8706 -41.8706 -18.7667 -18.7667 -18.1406 -18.1406 -17.9047 -17.9047 7.3607 7.3607 9.1876 9.1876 13.2679 13.2679 16.3205 16.3205 17.0363 17.0363 18.3896 18.3896 21.8587 21.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2114 0.5694 ( 1472 PWs) bands (ev): -41.8480 -41.8480 -18.8100 -18.8100 -18.1965 -18.1965 -17.9697 -17.9697 8.4332 8.4332 8.8383 8.8383 12.4032 12.4032 16.8729 16.8729 17.5323 17.5323 18.8831 18.8831 21.3774 21.3774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2114 0.6918 ( 1470 PWs) bands (ev): -41.8416 -41.8416 -18.8200 -18.8200 -18.2132 -18.2132 -17.9895 -17.9895 8.6005 8.6005 8.9782 8.9782 12.0799 12.0799 17.1229 17.1229 17.6117 17.6117 19.1156 19.1156 21.0953 21.0953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2114 0.8143 ( 1474 PWs) bands (ev): -41.8533 -41.8533 -18.8009 -18.8009 -18.1831 -18.1831 -17.9536 -17.9536 8.1652 8.1652 8.8971 8.8971 12.6348 12.6348 16.7120 16.7120 17.4262 17.4262 18.7412 18.7412 21.5526 21.5526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2114-0.4102 ( 1476 PWs) bands (ev): -41.8795 -41.8795 -18.7462 -18.7462 -18.1188 -18.1188 -17.8814 -17.8814 6.9935 6.9935 9.3559 9.3559 13.5504 13.5504 16.1648 16.1648 16.8484 16.8484 18.2254 18.2254 21.8835 21.8835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2114-0.2878 ( 1467 PWs) bands (ev): -41.9118 -41.9118 -18.6578 -18.6578 -18.0373 -18.0373 -17.8122 -17.8122 5.8452 5.8452 10.0511 10.0511 14.3526 14.3526 15.7191 15.7191 16.4113 16.4113 17.6114 17.6114 21.4073 21.4073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2114-0.1653 ( 1464 PWs) bands (ev): -41.9399 -41.9399 -18.5628 -18.5628 -17.9519 -17.9519 -17.7812 -17.7812 4.9901 4.9901 10.8218 10.8218 14.7180 14.7180 15.2845 15.2845 16.5089 16.5089 17.0076 17.0076 20.5398 20.5398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2114-0.0429 ( 1463 PWs) bands (ev): -41.9550 -41.9550 -18.5050 -18.5050 -17.8834 -17.8834 -17.7931 -17.7931 4.5694 4.5694 11.3522 11.3522 14.8289 14.8289 14.9681 14.9681 16.6392 16.6392 16.7029 16.7029 19.9693 19.9693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0835 0.0835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2114 0.0796 ( 1463 PWs) bands (ev): -41.9522 -41.9522 -18.5159 -18.5159 -17.8994 -17.8994 -17.7872 -17.7872 4.6449 4.6449 11.2454 11.2454 14.8066 14.8066 15.0362 15.0362 16.6627 16.6627 16.7111 16.7111 20.0786 20.0786 occupation numbers 1.0000 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3119 0.2694 ( 1466 PWs) bands (ev): -41.8955 -41.8955 -18.7243 -18.7243 -18.0771 -18.0771 -17.8150 -17.8150 6.2711 6.2711 9.7465 9.7465 14.3632 14.3632 15.5092 15.5092 16.8195 16.8195 17.7849 17.7849 21.5139 21.5139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3119 0.3918 ( 1476 PWs) bands (ev): -41.8732 -41.8732 -18.7826 -18.7826 -18.1390 -18.1390 -17.8629 -17.8629 7.0570 7.0570 9.4101 9.4101 13.7577 13.7577 15.7667 15.7667 17.1456 17.1456 18.3720 18.3720 21.3988 21.3988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3119 0.5143 ( 1473 PWs) bands (ev): -41.8542 -41.8542 -18.7997 -18.7997 -18.1958 -18.1958 -17.9331 -17.9331 7.8841 7.8841 9.1230 9.1230 13.0657 13.0657 16.1732 16.1732 17.5021 17.5021 18.9195 18.9195 20.8544 20.8544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3119 0.6367 ( 1464 PWs) bands (ev): -41.8444 -41.8444 -18.7943 -18.7943 -18.2300 -18.2300 -17.9788 -17.9788 8.4675 8.4675 8.9051 8.9051 12.6343 12.6343 16.6173 16.6173 17.4067 17.4067 19.7366 19.7366 20.2089 20.2089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3119 0.7592 ( 1473 PWs) bands (ev): -41.8470 -41.8470 -18.7968 -18.7968 -18.2206 -18.2206 -17.9664 -17.9664 8.2883 8.2883 8.9820 8.9820 12.7520 12.7520 16.4642 16.4642 17.4802 17.4802 19.3936 19.3936 20.4714 20.4714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3119 0.8816 ( 1476 PWs) bands (ev): -41.8610 -41.8610 -18.7974 -18.7974 -18.1746 -18.1746 -17.9052 -17.9052 7.5638 7.5638 9.2296 9.2296 13.3324 13.3324 15.9902 15.9902 17.4024 17.4024 18.6759 18.6759 21.1014 21.1014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3119-0.3429 ( 1477 PWs) bands (ev): -41.8821 -41.8821 -18.7640 -18.7640 -18.1142 -18.1142 -17.8390 -17.8390 6.7257 6.7257 9.5416 9.5416 14.0246 14.0246 15.6529 15.6529 16.9797 16.9797 18.1569 18.1569 21.5041 21.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3119-0.2204 ( 1468 PWs) bands (ev): -41.9037 -41.9037 -18.6926 -18.6926 -18.0536 -18.0536 -17.8084 -17.8084 6.0109 6.0109 9.8803 9.8803 14.5467 14.5467 15.4147 15.4147 16.7684 16.7684 17.5239 17.5239 21.4658 21.4658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3119-0.0980 ( 1466 PWs) bands (ev): -41.9188 -41.9188 -18.6186 -18.6186 -18.0048 -18.0048 -17.8179 -17.8179 5.5623 5.5623 10.1504 10.1504 14.8556 14.8556 15.2794 15.2794 16.4969 16.4969 17.1455 17.1455 21.3354 21.3354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3119 0.0245 ( 1455 PWs) bands (ev): -41.9226 -41.9226 -18.5963 -18.5963 -17.9896 -17.9896 -17.8268 -17.8268 5.4544 5.4544 10.2253 10.2253 14.8771 14.8771 15.3656 15.3656 16.2655 16.2655 17.1316 17.1316 21.2969 21.2969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9865 0.9865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3119 0.1469 ( 1465 PWs) bands (ev): -41.9139 -41.9139 -18.6450 -18.6450 -18.0219 -18.0219 -17.8110 -17.8110 5.7037 5.7037 10.0588 10.0588 14.7677 14.7677 15.2941 15.2941 16.6607 16.6607 17.2205 17.2205 21.3814 21.3814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4124 0.3367 ( 1471 PWs) bands (ev): -41.8707 -41.8707 -18.8231 -18.8231 -18.1312 -18.1312 -17.8360 -17.8360 6.9331 6.9331 9.5343 9.5343 14.1181 14.1181 15.3657 15.3657 17.4078 17.4078 18.2534 18.2534 21.2314 21.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4124 0.4592 ( 1469 PWs) bands (ev): -41.8612 -41.8612 -18.8230 -18.8230 -18.1691 -18.1691 -17.8764 -17.8764 7.3649 7.3649 9.4024 9.4024 13.6073 13.6073 15.6881 15.6881 17.5511 17.5511 18.5764 18.5764 20.9164 20.9164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4124 0.5816 ( 1468 PWs) bands (ev): -41.8548 -41.8548 -18.7928 -18.7928 -18.2035 -18.2035 -17.9272 -17.9272 7.8788 7.8788 9.0821 9.0821 13.1913 13.1913 16.1376 16.1376 17.2614 17.2614 19.1402 19.1402 20.8050 20.8050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4124 0.7041 ( 1474 PWs) bands (ev): -41.8535 -41.8535 -18.7820 -18.7820 -18.2127 -18.2127 -17.9407 -17.9407 8.0658 8.0658 8.9364 8.9364 13.0926 13.0926 16.3570 16.3570 17.0451 17.0451 19.3334 19.3334 20.8616 20.8616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4124 0.8265 ( 1470 PWs) bands (ev): -41.8575 -41.8575 -18.8089 -18.8089 -18.1878 -18.1878 -17.9037 -17.9037 7.6236 7.6236 9.2573 9.2573 13.3724 13.3724 15.8959 15.8959 17.4662 17.4662 18.8408 18.8408 20.8177 20.8177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4124 0.9490 ( 1469 PWs) bands (ev): -41.8657 -41.8657 -18.8289 -18.8289 -18.1496 -18.1496 -17.8522 -17.8522 7.1303 7.1303 9.4962 9.4962 13.8637 13.8637 15.5175 15.5175 17.5006 17.5006 18.4058 18.4058 21.0654 21.0654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4124-0.2755 ( 1470 PWs) bands (ev): -41.8757 -41.8757 -18.8048 -18.8048 -18.1152 -18.1152 -17.8306 -17.8306 6.7783 6.7783 9.5244 9.5244 14.3623 14.3623 15.2120 15.2120 17.3368 17.3368 18.0581 18.0581 21.3994 21.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4124-0.1531 ( 1466 PWs) bands (ev): -41.8842 -41.8842 -18.7437 -18.7437 -18.0955 -18.0955 -17.8462 -17.8462 6.5890 6.5890 9.4307 9.4307 14.6616 14.6616 15.1098 15.1098 16.9775 16.9775 17.8035 17.8035 21.7529 21.7529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4124-0.0306 ( 1464 PWs) bands (ev): -41.8884 -41.8884 -18.6960 -18.6960 -18.0924 -18.0924 -17.8655 -17.8655 6.5224 6.5224 9.3597 9.3597 14.4990 14.4990 15.7540 15.7540 16.1779 16.1779 17.8597 17.8597 22.0079 22.0079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4124 0.0918 ( 1464 PWs) bands (ev): -41.8870 -41.8870 -18.7139 -18.7139 -18.0926 -18.0926 -17.8581 -17.8581 6.5435 6.5435 9.3854 9.3854 14.5717 14.5717 15.3879 15.3879 16.5957 16.5957 17.8287 17.8287 21.9114 21.9114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4124 0.2143 ( 1467 PWs) bands (ev): -41.8803 -41.8803 -18.7766 -18.7766 -18.1029 -18.1029 -17.8352 -17.8352 6.6652 6.6652 9.4831 9.4831 14.5840 14.5840 15.0740 15.0740 17.2335 17.2335 17.8697 17.8697 21.5739 21.5739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4923-0.2694 ( 1469 PWs) bands (ev): -41.8679 -41.8679 -18.8357 -18.8357 -18.1348 -18.1348 -17.8413 -17.8413 6.9647 6.9647 9.6352 9.6352 14.0518 14.0518 15.3100 15.3100 17.6669 17.6669 18.1086 18.1086 21.1352 21.1352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4923-0.1469 ( 1475 PWs) bands (ev): -41.8708 -41.8708 -18.7903 -18.7903 -18.1448 -18.1448 -17.8664 -17.8664 7.1214 7.1214 9.4064 9.4064 13.7149 13.7149 15.7517 15.7517 17.2528 17.2528 18.3832 18.3832 21.3276 21.3276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4923-0.0245 ( 1469 PWs) bands (ev): -41.8722 -41.8722 -18.7544 -18.7544 -18.1527 -18.1527 -17.8905 -17.8905 7.2809 7.2809 9.1891 9.1891 13.5415 13.5415 16.2741 16.2741 16.6118 16.6118 18.6692 18.6692 21.6140 21.6140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4923 0.0980 ( 1472 PWs) bands (ev): -41.8716 -41.8716 -18.7715 -18.7715 -18.1489 -18.1489 -17.8789 -17.8789 7.2016 7.2016 9.2953 9.2953 13.6192 13.6192 15.9498 15.9498 16.9957 16.9957 18.5331 18.5331 21.4562 21.4562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4923 0.2204 ( 1472 PWs) bands (ev): -41.8692 -41.8692 -18.8201 -18.8201 -18.1383 -18.1383 -17.8485 -17.8485 7.0105 7.0105 9.5665 9.5665 13.9042 13.9042 15.4855 15.4855 17.5598 17.5598 18.1718 18.1718 21.1869 21.1869 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 = 0.1000-0.4923 0.3429 ( 1463 PWs) bands (ev): -41.8658 -41.8658 -18.8462 -18.8462 -18.1325 -18.1325 -17.8419 -17.8419 6.9596 6.9596 9.6423 9.6423 14.2992 14.2992 15.0193 15.0193 17.7247 17.7247 18.1022 18.1022 21.1091 21.1091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4923-0.8816 ( 1463 PWs) bands (ev): -41.8627 -41.8627 -18.8248 -18.8248 -18.1425 -18.1425 -17.8698 -17.8698 7.1375 7.1375 9.3832 9.3832 14.3741 14.3741 14.9029 14.9029 17.6179 17.6179 18.1924 18.1924 21.2159 21.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9163 0.9163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4923-0.7592 ( 1469 PWs) bands (ev): -41.8607 -41.8607 -18.7785 -18.7785 -18.1694 -18.1694 -17.9017 -17.9017 7.4635 7.4635 8.9590 8.9590 13.9210 13.9210 15.6014 15.6014 16.9256 16.9256 18.5560 18.5560 21.5954 21.5954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4923-0.6367 ( 1469 PWs) bands (ev): -41.8604 -41.8604 -18.7664 -18.7664 -18.1777 -18.1777 -17.9080 -17.9080 7.5630 7.5630 8.8393 8.8393 13.8307 13.8307 15.8973 15.8973 16.6182 16.6182 18.6374 18.6374 21.7480 21.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4923-0.5143 ( 1462 PWs) bands (ev): -41.8618 -41.8618 -18.8063 -18.8063 -18.1523 -18.1523 -17.8843 -17.8843 7.2621 7.2621 9.2145 9.2145 14.1678 14.1678 15.1572 15.1572 17.3823 17.3823 18.3447 18.3447 21.3374 21.3374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4923-0.3918 ( 1461 PWs) bands (ev): -41.8645 -41.8645 -18.8432 -18.8432 -18.1340 -18.1340 -17.8499 -17.8499 7.0036 7.0036 9.5758 9.5758 14.4672 14.4672 14.8208 14.8208 17.7529 17.7529 18.0907 18.0907 21.1244 21.1244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3918-0.2020 ( 1466 PWs) bands (ev): -41.8881 -41.8881 -18.7553 -18.7553 -18.0898 -18.0898 -17.8283 -17.8283 6.4418 6.4418 9.8235 9.8235 14.2216 14.2216 15.3818 15.3818 17.2255 17.2255 17.6655 17.6655 21.5079 21.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3918-0.0796 ( 1470 PWs) bands (ev): -41.8983 -41.8983 -18.6984 -18.6984 -18.0730 -18.0730 -17.8362 -17.8362 6.2884 6.2884 9.7568 9.7568 14.0822 14.0822 15.8450 15.8450 16.5893 16.5893 17.8499 17.8499 21.6740 21.6740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3918 0.0429 ( 1471 PWs) bands (ev): -41.8997 -41.8997 -18.6890 -18.6890 -18.0704 -18.0704 -17.8391 -17.8391 6.2695 6.2695 9.7434 9.7434 14.0656 14.0656 15.9761 15.9761 16.4183 16.4183 17.8886 17.8886 21.7031 21.7031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3918 0.1653 ( 1473 PWs) bands (ev): -41.8919 -41.8919 -18.7360 -18.7360 -18.0837 -18.0837 -17.8290 -17.8290 6.3800 6.3800 9.8048 9.8048 14.1645 14.1645 15.5301 15.5301 17.0371 17.0371 17.7149 17.7149 21.5633 21.5633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3918 0.2878 ( 1470 PWs) bands (ev): -41.8776 -41.8776 -18.7969 -18.7969 -18.1078 -18.1078 -17.8384 -17.8384 6.6456 6.6456 9.8275 9.8275 14.4164 14.4164 14.9653 14.9653 17.5363 17.5363 17.7098 17.7098 21.3710 21.3710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1005 0.1005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3918 0.4102 ( 1466 PWs) bands (ev): -41.8613 -41.8613 -18.8268 -18.8268 -18.1459 -18.1459 -17.8802 -17.8802 7.0918 7.0918 9.6532 9.6532 14.1754 14.1754 14.9008 14.9008 17.7766 17.7766 18.0409 18.0409 21.0927 21.0927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9274 0.9274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3918-0.8143 ( 1468 PWs) bands (ev): -41.8481 -41.8481 -18.8152 -18.8152 -18.1999 -18.1999 -17.9276 -17.9276 7.7016 7.7016 9.2282 9.2282 13.4573 13.4573 15.5509 15.5509 17.5220 17.5220 18.7989 18.7989 20.8189 20.8189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3918-0.6918 ( 1472 PWs) bands (ev): -41.8423 -41.8423 -18.7957 -18.7957 -18.2382 -18.2382 -17.9494 -17.9494 8.3805 8.3805 8.6280 8.6280 13.1123 13.1123 16.1218 16.1219 17.0826 17.0826 19.3183 19.3183 20.8959 20.8959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3918-0.5694 ( 1470 PWs) bands (ev): -41.8455 -41.8455 -18.8078 -18.8078 -18.2158 -18.2158 -17.9375 -17.9375 7.9057 7.9057 9.0598 9.0598 13.3027 13.3027 15.7590 15.7590 17.3759 17.3759 19.0260 19.0260 20.8039 20.8039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3918-0.4469 ( 1467 PWs) bands (ev): -41.8568 -41.8568 -18.8270 -18.8270 -18.1609 -18.1609 -17.8956 -17.8956 7.2599 7.2599 9.5506 9.5506 13.9394 13.9394 15.0796 15.0796 17.7558 17.7558 18.2321 18.2321 20.9935 20.9935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3918-0.3245 ( 1471 PWs) bands (ev): -41.8727 -41.8727 -18.8104 -18.8104 -18.1175 -18.1175 -17.8481 -17.8481 6.7601 6.7601 9.8013 9.8013 14.5197 14.5197 14.7623 14.7623 17.6109 17.6109 17.8016 17.8016 21.3012 21.3012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2913-0.1347 ( 1473 PWs) bands (ev): -41.9235 -41.9235 -18.6228 -18.6228 -18.0002 -18.0002 -17.8008 -17.8008 5.4605 5.4605 10.4759 10.4759 14.5925 14.5925 15.4413 15.4413 16.4099 16.4099 17.2843 17.2843 21.0879 21.0879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2913-0.0122 ( 1472 PWs) bands (ev): -41.9329 -41.9329 -18.5864 -18.5864 -17.9740 -17.9740 -17.7974 -17.7974 5.2413 5.2413 10.5859 10.5859 14.6096 14.6096 15.6590 15.6590 16.0756 16.0756 17.3513 17.3513 20.8403 20.8403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2913 0.1102 ( 1473 PWs) bands (ev): -41.9266 -41.9266 -18.6112 -18.6112 -17.9921 -17.9921 -17.7990 -17.7990 5.3883 5.3883 10.5125 10.5125 14.5902 14.5902 15.5078 15.5078 16.3206 16.3206 17.2958 17.2958 21.0122 21.0122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2913 0.2327 ( 1474 PWs) bands (ev): -41.9067 -41.9067 -18.6810 -18.6810 -18.0417 -18.0417 -17.8200 -17.8200 5.8772 5.8772 10.2629 10.2629 14.6924 14.6924 15.0463 15.0463 16.6916 16.6916 17.4185 17.4185 21.4279 21.4279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2913 0.3551 ( 1467 PWs) bands (ev): -41.8795 -41.8795 -18.7546 -18.7546 -18.1067 -18.1067 -17.8715 -17.8715 6.6264 6.6264 9.8881 9.8881 14.2144 14.2144 15.0785 15.0785 17.0667 17.0667 17.8449 17.8449 21.6202 21.6202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2913 0.4775 ( 1470 PWs) bands (ev): -41.8537 -41.8537 -18.7994 -18.7994 -18.1805 -18.1805 -17.9319 -17.9319 7.5010 7.5010 9.4769 9.4769 13.2784 13.2784 15.6677 15.6677 17.5720 17.5720 18.3132 18.3132 21.2227 21.2227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2913-0.7469 ( 1470 PWs) bands (ev): -41.8374 -41.8374 -18.8122 -18.8122 -18.2407 -18.2407 -17.9709 -17.9709 8.3082 8.3082 9.0647 9.0647 12.6146 12.6146 16.2050 16.2050 17.5900 17.5900 19.3286 19.3286 20.5021 20.5021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2913-0.6245 ( 1469 PWs) bands (ev): -41.8359 -41.8359 -18.8127 -18.8127 -18.2474 -18.2474 -17.9746 -17.9746 8.4378 8.4378 8.9803 8.9803 12.5455 12.5455 16.2665 16.2665 17.5798 17.5798 19.5392 19.5392 20.3480 20.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2913-0.5020 ( 1466 PWs) bands (ev): -41.8495 -41.8495 -18.8040 -18.8040 -18.1948 -18.1948 -17.9422 -17.9422 7.6751 7.6751 9.3954 9.3954 13.1123 13.1123 15.7925 15.7925 17.6058 17.6058 18.4824 18.4824 21.0912 21.0912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2913-0.3796 ( 1468 PWs) bands (ev): -41.8740 -41.8740 -18.7664 -18.7664 -18.1211 -18.1211 -17.8840 -17.8840 6.7965 6.7965 9.8062 9.8062 14.0235 14.0235 15.1842 15.1842 17.1803 17.1803 17.9191 17.9191 21.5871 21.5871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2913-0.2571 ( 1477 PWs) bands (ev): -41.9016 -41.9016 -18.6968 -18.6968 -18.0536 -18.0536 -17.8281 -17.8281 6.0098 6.0098 10.1952 10.1952 14.7403 14.7403 14.9137 14.9137 16.7454 16.7454 17.5006 17.5006 21.5024 21.5024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8318 0.8318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1908-0.0673 ( 1463 PWs) bands (ev): -41.9604 -41.9604 -18.5017 -18.5017 -17.8843 -17.8843 -17.7686 -17.7686 4.4689 4.4689 11.5843 11.5843 14.8891 14.8891 15.3374 15.3374 15.9103 15.9103 17.1310 17.1310 19.5186 19.5186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9681 0.9681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1908 0.0551 ( 1466 PWs) bands (ev): -41.9615 -41.9615 -18.4986 -18.4986 -17.8808 -17.8808 -17.7676 -17.7676 4.4435 4.4435 11.6120 11.6120 14.8953 14.8953 15.3470 15.3470 15.8903 15.8903 17.1414 17.1414 19.4595 19.4595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9503 0.9503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1908 0.1775 ( 1470 PWs) bands (ev): -41.9428 -41.9428 -18.5543 -18.5543 -17.9394 -17.9394 -17.7911 -17.7911 4.9140 4.9140 11.1213 11.1213 14.9333 14.9333 15.1657 15.1657 16.0452 16.0452 17.1251 17.1251 20.4020 20.4020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5402 0.5402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1908 0.3000 ( 1473 PWs) bands (ev): -41.9103 -41.9103 -18.6474 -18.6474 -18.0295 -18.0295 -17.8436 -17.8436 5.8037 5.8037 10.3518 10.3518 14.5284 14.5284 15.3271 15.3271 16.1961 16.1961 17.5184 17.5184 21.5753 21.5753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1908 0.4224 ( 1467 PWs) bands (ev): -41.8742 -41.8742 -18.7436 -18.7436 -18.1245 -18.1245 -17.9076 -17.9076 6.9570 6.9570 9.6230 9.6230 13.4691 13.4691 15.9176 15.9176 16.9020 16.9020 17.9148 17.9148 22.1524 22.1524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1908 0.5449 ( 1471 PWs) bands (ev): -41.8460 -41.8460 -18.8127 -18.8127 -18.1997 -18.1997 -17.9583 -17.9583 8.1105 8.1105 9.1196 9.1196 12.4592 12.4592 16.4877 16.4877 17.7081 17.7081 18.3214 18.3214 21.7916 21.7916 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 = 0.1000-0.1908-0.6796 ( 1476 PWs) bands (ev): -41.8348 -41.8348 -18.8387 -18.8387 -18.2306 -18.2306 -17.9784 -17.9784 8.7708 8.7708 8.8788 8.8788 11.9448 11.9448 16.7032 16.7032 17.9557 17.9557 18.8480 18.8480 21.3292 21.3292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1908-0.5571 ( 1470 PWs) bands (ev): -41.8441 -41.8441 -18.8174 -18.8174 -18.2052 -18.2052 -17.9619 -17.9619 8.2097 8.2097 9.0847 9.0847 12.3759 12.3759 16.5288 16.5288 17.7566 17.7566 18.3874 18.3874 21.7285 21.7285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1908-0.4347 ( 1469 PWs) bands (ev): -41.8709 -41.8709 -18.7521 -18.7521 -18.1334 -18.1334 -17.9136 -17.9136 7.0781 7.0781 9.5607 9.5607 13.3595 13.3595 15.9810 15.9810 16.9923 16.9923 17.9464 17.9464 22.1536 22.1536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1908-0.3122 ( 1472 PWs) bands (ev): -41.9066 -41.9066 -18.6574 -18.6574 -18.0391 -18.0391 -17.8499 -17.8499 5.9105 5.9105 10.2728 10.2728 14.4333 14.4333 15.3796 15.3796 16.2430 16.2430 17.5643 17.5643 21.6727 21.6727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1908-0.1898 ( 1472 PWs) bands (ev): -41.9400 -41.9400 -18.5624 -18.5624 -17.9475 -17.9475 -17.7952 -17.7952 4.9860 4.9860 11.0511 11.0511 14.9536 14.9536 15.1342 15.1342 16.0462 16.0462 17.1488 17.1488 20.5231 20.5231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2091 0.2091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0902 0.0000 ( 1471 PWs) bands (ev): -41.9848 -41.9848 -18.4331 -18.4331 -17.7962 -17.7962 -17.7415 -17.7415 3.8443 3.8443 12.7828 12.7828 14.7157 14.7157 15.2093 15.2093 16.0839 16.0839 17.1420 17.1420 17.8031 17.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0902 0.1224 ( 1464 PWs) bands (ev): -41.9732 -41.9732 -18.4644 -18.4644 -17.8372 -17.8372 -17.7572 -17.7572 4.1311 4.1311 12.2222 12.2222 14.7593 14.7593 15.2179 15.2179 16.0467 16.0467 17.0580 17.0580 18.7178 18.7178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0902 0.2449 ( 1467 PWs) bands (ev): -41.9422 -41.9422 -18.5515 -18.5515 -17.9373 -17.9373 -17.8024 -17.8024 4.9474 4.9474 11.0588 11.0588 15.0215 15.0215 15.2435 15.2435 15.7876 15.7876 17.2195 17.2195 20.4809 20.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0902 0.3673 ( 1473 PWs) bands (ev): -41.9013 -41.9013 -18.6715 -18.6715 -18.0540 -18.0540 -17.8625 -17.8625 6.1663 6.1663 9.9586 9.9586 13.9833 13.9833 16.1056 16.1056 16.1359 16.1359 17.5923 17.5923 22.1079 22.1079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0902 0.4898 ( 1472 PWs) bands (ev): -41.8637 -41.8637 -18.7858 -18.7858 -18.1503 -18.1503 -17.9172 -17.9172 7.5761 7.5761 9.1640 9.1640 12.7491 12.7491 16.7282 16.7282 17.2327 17.2327 17.8702 17.8702 22.9323 22.9324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0902 0.6122 ( 1477 PWs) bands (ev): -41.8412 -41.8412 -18.8548 -18.8548 -18.2037 -18.2037 -17.9495 -17.9495 8.7506 8.7506 8.7819 8.7819 11.7334 11.7334 17.2098 17.2098 18.0111 18.0111 18.1582 18.1582 22.7972 22.7972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0206 0.1347 ( 1464 PWs) bands (ev): -41.9555 -41.9555 -18.5209 -18.5209 -17.9070 -17.9070 -17.7590 -17.7590 4.5779 4.5779 11.4333 11.4333 14.6975 14.6975 15.2441 15.2441 16.4228 16.4228 16.9331 16.9331 19.7848 19.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0206 0.2571 ( 1470 PWs) bands (ev): -41.9270 -41.9270 -18.6131 -18.6131 -17.9911 -17.9911 -17.7944 -17.7944 5.3603 5.3603 10.5672 10.5672 14.6319 14.6319 15.4198 15.4198 16.3872 16.3872 17.2394 17.2394 20.9674 20.9674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0206 0.3796 ( 1470 PWs) bands (ev): -41.8911 -41.8911 -18.7170 -18.7170 -18.0840 -18.0840 -17.8592 -17.8592 6.4909 6.4909 9.7235 9.7235 13.8655 13.8655 15.7917 15.7917 16.9149 16.9149 17.6863 17.6863 21.9352 21.9353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0206 0.5020 ( 1475 PWs) bands (ev): -41.8591 -41.8591 -18.7964 -18.7964 -18.1690 -18.1690 -17.9228 -17.9228 7.7470 7.7470 9.1133 9.1133 12.7976 12.7976 16.4220 16.4220 17.7369 17.7369 18.0329 18.0329 21.8720 21.8720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0206 0.6245 ( 1481 PWs) bands (ev): -41.8413 -41.8413 -18.8347 -18.8347 -18.2204 -18.2204 -17.9582 -17.9582 8.6026 8.6026 8.9163 8.9163 11.9857 11.9857 17.0498 17.0498 17.6962 17.6962 18.8414 18.8414 21.2429 21.2429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0206 0.7469 ( 1478 PWs) bands (ev): -41.8434 -41.8434 -18.8305 -18.8305 -18.2142 -18.2142 -17.9541 -17.9541 8.5202 8.5202 8.9006 8.9006 12.0978 12.0978 16.9464 16.9464 17.7384 17.7384 18.7088 18.7088 21.3490 21.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0206-0.4775 ( 1475 PWs) bands (ev): -41.8647 -41.8647 -18.7836 -18.7836 -18.1537 -18.1537 -17.9117 -17.9117 7.5021 7.5021 9.2106 9.2106 13.0067 13.0067 16.2855 16.2855 17.6135 17.6135 17.9361 17.9361 21.9695 21.9695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0206-0.3551 ( 1469 PWs) bands (ev): -41.8983 -41.8983 -18.6973 -18.6973 -18.0654 -18.0654 -17.8452 -17.8452 6.2457 6.2457 9.8781 9.8781 14.0663 14.0663 15.6900 15.6900 16.7622 16.7622 17.6071 17.6071 21.8053 21.8053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0206-0.2327 ( 1471 PWs) bands (ev): -41.9336 -41.9336 -18.5923 -18.5923 -17.9730 -17.9730 -17.7842 -17.7842 5.1708 5.1708 10.7487 10.7487 14.6855 14.6855 15.3853 15.3853 16.3683 16.3683 17.1483 17.1483 20.7195 20.7195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0206-0.1102 ( 1460 PWs) bands (ev): -41.9594 -41.9594 -18.5075 -18.5075 -17.8932 -17.8932 -17.7566 -17.7566 4.4755 4.4755 11.5753 11.5753 14.6938 14.6938 15.1985 15.1985 16.4132 16.4132 16.9384 16.9384 19.5958 19.5958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0206 0.0122 ( 1460 PWs) bands (ev): -41.9675 -41.9675 -18.4795 -18.4795 -17.8606 -17.8606 -17.7558 -17.7558 4.2676 4.2676 11.8939 11.8939 14.7271 14.7271 15.0429 15.0429 16.3493 16.3493 17.0090 17.0090 19.1811 19.1811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1211 0.2020 ( 1463 PWs) bands (ev): -41.9325 -41.9325 -18.5895 -18.5895 -17.9771 -17.9771 -17.7853 -17.7853 5.2058 5.2058 10.5972 10.5972 14.6506 14.6506 15.4126 15.4126 16.4406 16.4406 17.1753 17.1753 20.7961 20.7961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1211 0.3245 ( 1470 PWs) bands (ev): -41.9021 -41.9021 -18.6868 -18.6868 -18.0627 -18.0627 -17.8301 -17.8301 6.1678 6.1678 9.8255 9.8255 14.1504 14.1504 15.8466 15.8466 16.4901 16.4901 17.8029 17.8029 21.6258 21.6258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1211 0.4469 ( 1475 PWs) bands (ev): -41.8706 -41.8706 -18.7667 -18.7667 -18.1406 -18.1406 -17.9047 -17.9047 7.3607 7.3607 9.1876 9.1876 13.2679 13.2679 16.3205 16.3205 17.0363 17.0363 18.3896 18.3896 21.8587 21.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1211 0.5694 ( 1472 PWs) bands (ev): -41.8480 -41.8480 -18.8100 -18.8100 -18.1965 -18.1965 -17.9697 -17.9697 8.4332 8.4332 8.8383 8.8383 12.4032 12.4032 16.8729 16.8729 17.5323 17.5323 18.8831 18.8831 21.3774 21.3774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1211 0.6918 ( 1470 PWs) bands (ev): -41.8416 -41.8416 -18.8200 -18.8200 -18.2132 -18.2132 -17.9895 -17.9895 8.6005 8.6005 8.9782 8.9782 12.0799 12.0799 17.1229 17.1229 17.6117 17.6117 19.1156 19.1156 21.0953 21.0953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1211 0.8143 ( 1474 PWs) bands (ev): -41.8533 -41.8533 -18.8009 -18.8009 -18.1831 -18.1831 -17.9536 -17.9536 8.1652 8.1652 8.8971 8.8971 12.6348 12.6348 16.7120 16.7120 17.4262 17.4262 18.7412 18.7412 21.5526 21.5526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1211-0.4102 ( 1476 PWs) bands (ev): -41.8795 -41.8795 -18.7462 -18.7462 -18.1188 -18.1188 -17.8814 -17.8814 6.9935 6.9935 9.3559 9.3559 13.5504 13.5504 16.1648 16.1648 16.8484 16.8484 18.2254 18.2254 21.8835 21.8835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1211-0.2878 ( 1467 PWs) bands (ev): -41.9118 -41.9118 -18.6578 -18.6578 -18.0373 -18.0373 -17.8122 -17.8122 5.8452 5.8452 10.0511 10.0511 14.3526 14.3526 15.7191 15.7191 16.4113 16.4113 17.6114 17.6114 21.4073 21.4073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1211-0.1653 ( 1464 PWs) bands (ev): -41.9399 -41.9399 -18.5628 -18.5628 -17.9519 -17.9519 -17.7812 -17.7812 4.9901 4.9901 10.8218 10.8218 14.7180 14.7180 15.2845 15.2845 16.5089 16.5089 17.0076 17.0076 20.5398 20.5398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1211-0.0429 ( 1463 PWs) bands (ev): -41.9550 -41.9550 -18.5050 -18.5050 -17.8834 -17.8834 -17.7931 -17.7931 4.5694 4.5694 11.3522 11.3522 14.8289 14.8289 14.9681 14.9681 16.6392 16.6392 16.7029 16.7029 19.9693 19.9693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0835 0.0835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1211 0.0796 ( 1463 PWs) bands (ev): -41.9522 -41.9522 -18.5159 -18.5159 -17.8994 -17.8994 -17.7872 -17.7872 4.6449 4.6449 11.2454 11.2454 14.8066 14.8066 15.0362 15.0362 16.6627 16.6627 16.7111 16.7111 20.0786 20.0786 occupation numbers 1.0000 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2216 0.2694 ( 1459 PWs) bands (ev): -41.9002 -41.9002 -18.6808 -18.6808 -18.0737 -18.0737 -17.8299 -17.8299 6.2035 6.2035 9.7111 9.7111 14.3185 14.3185 15.8782 15.8782 16.1912 16.1912 17.8987 17.8987 21.6427 21.6427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2216 0.3918 ( 1468 PWs) bands (ev): -41.8748 -41.8748 -18.7492 -18.7492 -18.1453 -18.1453 -17.8841 -17.8841 7.1812 7.1812 9.2256 9.2256 13.6125 13.6125 16.3077 16.3077 16.4825 16.4825 18.6152 18.6152 21.6548 21.6548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2216 0.5143 ( 1470 PWs) bands (ev): -41.8530 -41.8530 -18.7855 -18.7855 -18.1914 -18.1914 -17.9670 -17.9670 8.2002 8.2002 8.8648 8.8648 12.8720 12.8720 16.6004 16.6004 17.1517 17.1517 19.1517 19.1517 21.2329 21.2329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2216 0.6367 ( 1470 PWs) bands (ev): -41.8418 -41.8418 -18.7958 -18.7958 -18.2048 -18.2048 -18.0278 -18.0278 8.6910 8.6910 8.8541 8.8541 12.4130 12.4130 16.7817 16.7817 17.6362 17.6362 19.4732 19.4732 20.7861 20.7861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2216 0.7592 ( 1472 PWs) bands (ev): -41.8447 -41.8447 -18.7937 -18.7937 -18.2025 -18.2025 -18.0104 -18.0104 8.6665 8.6665 8.7408 8.7408 12.5400 12.5400 16.7361 16.7361 17.4949 17.4949 19.3784 19.3784 20.9230 20.9230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2216 0.8816 ( 1467 PWs) bands (ev): -41.8608 -41.8608 -18.7749 -18.7749 -18.1770 -18.1770 -17.9330 -17.9330 7.8088 7.8088 8.9888 8.9888 13.1533 13.1533 16.4804 16.4804 16.8852 16.8852 18.9614 18.9614 21.4389 21.4389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2216-0.3429 ( 1464 PWs) bands (ev): -41.8850 -41.8850 -18.7252 -18.7252 -18.1187 -18.1187 -17.8570 -17.8570 6.7693 6.7693 9.4104 9.4104 13.9144 13.9144 16.2176 16.2176 16.2385 16.2385 18.3447 18.3447 21.7065 21.7065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2216-0.2204 ( 1457 PWs) bands (ev): -41.9096 -41.9096 -18.6483 -18.6483 -18.0420 -18.0420 -17.8222 -17.8222 5.8796 5.8796 9.9139 9.9139 14.5448 14.5448 15.6731 15.6731 16.2100 16.2100 17.5956 17.5956 21.5307 21.5307 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 = 0.2000 0.2216-0.0980 ( 1462 PWs) bands (ev): -41.9269 -41.9269 -18.5771 -18.5771 -17.9662 -17.9662 -17.8366 -17.8366 5.3214 5.3214 10.3354 10.3354 14.9943 14.9943 15.2889 15.2889 16.2217 16.2217 16.9963 16.9963 21.2079 21.2079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0131 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2216 0.0245 ( 1463 PWs) bands (ev): -41.9313 -41.9313 -18.5565 -18.5565 -17.9352 -17.9352 -17.8547 -17.8547 5.1870 5.1870 10.4548 10.4548 15.1563 15.1563 15.1894 15.1894 16.1370 16.1370 16.8715 16.8715 21.1067 21.1067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2216 0.1469 ( 1459 PWs) bands (ev): -41.9213 -41.9213 -18.6019 -18.6019 -17.9951 -17.9951 -17.8260 -17.8260 5.4973 5.4973 10.1908 10.1908 14.8312 14.8312 15.4162 15.4162 16.2430 16.2430 17.1886 17.1886 21.3269 21.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3222 0.3367 ( 1466 PWs) bands (ev): -41.8709 -41.8709 -18.7643 -18.7643 -18.1587 -18.1587 -17.8714 -17.8714 7.2022 7.2022 9.1871 9.1871 13.8389 13.8389 15.8521 15.8521 16.6936 16.6936 18.6410 18.6410 21.4972 21.4972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3222 0.4592 ( 1472 PWs) bands (ev): -41.8555 -41.8555 -18.7871 -18.7871 -18.2042 -18.2042 -17.9274 -17.9274 7.9002 7.9002 9.0298 9.0298 13.1987 13.1987 16.1980 16.1980 17.1229 17.1229 19.1872 19.1872 20.8901 20.8901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3222 0.5816 ( 1463 PWs) bands (ev): -41.8450 -41.8450 -18.7871 -18.7871 -18.2148 -18.2148 -18.0019 -18.0019 8.4767 8.4767 8.8935 8.8935 12.7336 12.7336 16.5080 16.5080 17.4814 17.4814 19.7106 19.7106 20.3334 20.3334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3222 0.7041 ( 1463 PWs) bands (ev): -41.8428 -41.8428 -18.7854 -18.7854 -18.2116 -18.2116 -18.0252 -18.0252 8.6552 8.6552 8.8211 8.8211 12.6290 12.6290 16.5806 16.5806 17.5587 17.5587 19.9131 19.9131 20.2112 20.2112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3222 0.8265 ( 1473 PWs) bands (ev): -41.8494 -41.8494 -18.7886 -18.7886 -18.2140 -18.2140 -17.9658 -17.9658 8.2172 8.2172 8.9607 8.9607 12.9307 12.9307 16.3718 16.3718 17.3311 17.3311 19.4376 19.4376 20.5821 20.5821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3222 0.9490 ( 1470 PWs) bands (ev): -41.8628 -41.8628 -18.7797 -18.7797 -18.1851 -18.1851 -17.8944 -17.8944 7.5529 7.5529 9.1052 9.1052 13.5108 13.5108 16.0183 16.0183 16.8954 16.8954 18.9359 18.9359 21.2069 21.2069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3222-0.2755 ( 1471 PWs) bands (ev): -41.8789 -41.8789 -18.7408 -18.7408 -18.1282 -18.1282 -17.8605 -17.8605 6.8724 6.8724 9.2726 9.2726 14.1620 14.1620 15.7001 15.7001 16.5457 16.5457 18.2928 18.2928 21.7399 21.7399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3222-0.1531 ( 1464 PWs) bands (ev): -41.8926 -41.8926 -18.6808 -18.6808 -18.0683 -18.0683 -17.8714 -17.8714 6.3521 6.3521 9.4318 9.4318 14.7795 14.7795 15.4288 15.4288 16.3448 16.3448 17.5704 17.5704 22.0669 22.0669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3222-0.0306 ( 1464 PWs) bands (ev): -41.8994 -41.8994 -18.6396 -18.6396 -18.0311 -18.0311 -17.8959 -17.8959 6.1079 6.1079 9.5209 9.5209 15.1575 15.1575 15.5374 15.5374 15.8967 15.8967 17.2158 17.2158 22.2032 22.2032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3222 0.0918 ( 1465 PWs) bands (ev): -41.8970 -41.8970 -18.6547 -18.6547 -18.0450 -18.0450 -17.8854 -17.8854 6.1907 6.1907 9.4894 9.4894 15.0582 15.0582 15.3684 15.3684 16.1663 16.1663 17.3258 17.3258 22.1578 22.1578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3222 0.2143 ( 1463 PWs) bands (ev): -41.8864 -41.8864 -18.7115 -18.7115 -18.0970 -18.0970 -17.8614 -17.8614 6.5835 6.5835 9.3566 9.3566 14.4739 14.4739 15.5560 15.5560 16.4464 16.4464 17.9172 17.9172 21.9289 21.9289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4227 0.4041 ( 1465 PWs) bands (ev): -41.8557 -41.8557 -18.8120 -18.8120 -18.1934 -18.1934 -17.8977 -17.8977 7.6082 7.6082 9.2365 9.2365 13.4616 13.4616 15.7452 15.7452 17.4013 17.4013 18.8455 18.8455 20.8395 20.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4227 0.5265 ( 1472 PWs) bands (ev): -41.8517 -41.8517 -18.8000 -18.8000 -18.2055 -18.2055 -17.9416 -17.9416 7.9899 7.9899 9.0987 9.0987 12.9836 12.9836 16.2218 16.2218 17.5279 17.5279 19.0404 19.0404 20.7060 20.7060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4227 0.6490 ( 1472 PWs) bands (ev): -41.8498 -41.8498 -18.7881 -18.7881 -18.1977 -18.1977 -17.9820 -17.9820 8.3581 8.3581 8.8297 8.8297 12.7541 12.7541 16.6323 16.6323 17.2942 17.2942 19.2319 19.2319 21.0920 21.0920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4227 0.7714 ( 1470 PWs) bands (ev): -41.8506 -41.8506 -18.7938 -18.7938 -18.2030 -18.2030 -17.9620 -17.9620 8.1572 8.1572 8.9884 8.9884 12.8549 12.8549 16.4122 16.4122 17.4527 17.4527 19.1406 19.1406 20.8264 20.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4227 0.8939 ( 1473 PWs) bands (ev): -41.8539 -41.8539 -18.8090 -18.8090 -18.2017 -18.2017 -17.9120 -17.9120 7.7493 7.7493 9.2098 9.2098 13.2502 13.2502 15.9325 15.9325 17.4910 17.4910 18.9160 18.9160 20.7240 20.7240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4227 1.0163 ( 1466 PWs) bands (ev): -41.8588 -41.8588 -18.8084 -18.8084 -18.1747 -18.1747 -17.8885 -17.8885 7.4357 7.4357 9.2049 9.2049 13.7999 13.7999 15.4822 15.4822 17.2835 17.2835 18.6685 18.6685 21.1170 21.1170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4227-0.2082 ( 1465 PWs) bands (ev): -41.8637 -41.8637 -18.7780 -18.7780 -18.1405 -18.1405 -17.9035 -17.9035 7.2566 7.2566 9.0227 9.0227 14.2975 14.2975 15.2001 15.2001 17.2057 17.2057 18.1259 18.1259 21.7616 21.7616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4227-0.0857 ( 1475 PWs) bands (ev): -41.8671 -41.8671 -18.7366 -18.7366 -18.1226 -18.1226 -17.9298 -17.9298 7.1844 7.1844 8.8388 8.8388 14.3737 14.3737 15.5683 15.5683 16.7404 16.7404 17.8150 17.8150 22.4646 22.4646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4227 0.0367 ( 1476 PWs) bands (ev): -41.8677 -41.8677 -18.7269 -18.7269 -18.1209 -18.1209 -17.9354 -17.9354 7.1748 7.1748 8.8017 8.8017 14.3455 14.3455 15.8698 15.8698 16.4094 16.4094 17.8067 17.8067 22.6482 22.6482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4227 0.1592 ( 1469 PWs) bands (ev): -41.8654 -41.8654 -18.7605 -18.7605 -18.1306 -18.1306 -17.9149 -17.9149 7.2176 7.2176 8.9388 8.9388 14.3862 14.3862 15.2509 15.2509 17.1095 17.1095 17.9293 17.9293 22.0545 22.0545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4227 0.2816 ( 1461 PWs) bands (ev): -41.8608 -41.8608 -18.7996 -18.7996 -18.1603 -18.1603 -17.8907 -17.8907 7.3485 7.3485 9.1447 9.1447 14.0215 14.0215 15.3309 15.3309 17.2449 17.2449 18.4779 18.4779 21.3530 21.3530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4821-0.2020 ( 1468 PWs) bands (ev): -41.8608 -41.8608 -18.8027 -18.8027 -18.1688 -18.1688 -17.9000 -17.9000 7.4303 7.4303 9.3691 9.3691 13.3608 13.3608 15.7945 15.7945 17.7454 17.7454 18.1905 18.1905 21.1966 21.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4821-0.0796 ( 1476 PWs) bands (ev): -41.8648 -41.8648 -18.7781 -18.7781 -18.1559 -18.1559 -17.9194 -17.9194 7.5898 7.5898 9.1078 9.1078 13.0958 13.0958 16.3707 16.3707 17.2251 17.2251 18.4688 18.4688 21.7405 21.7405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4821 0.0429 ( 1479 PWs) bands (ev): -41.8654 -41.8654 -18.7740 -18.7740 -18.1525 -18.1525 -17.9243 -17.9243 7.6251 7.6251 9.0544 9.0544 13.0594 13.0594 16.5480 16.5480 17.0312 17.0312 18.5347 18.5347 21.8977 21.8977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4821 0.1653 ( 1473 PWs) bands (ev): -41.8623 -41.8623 -18.7944 -18.7944 -18.1657 -18.1657 -17.9046 -17.9046 7.4751 7.4751 9.2918 9.2918 13.2603 13.2603 15.9656 15.9656 17.6436 17.6436 18.2413 18.2413 21.3337 21.3337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4821 0.2878 ( 1466 PWs) bands (ev): -41.8566 -41.8566 -18.8195 -18.8195 -18.1714 -18.1714 -17.8996 -17.8996 7.3726 7.3726 9.4769 9.4769 13.6370 13.6370 15.4017 15.4017 17.7103 17.7103 18.3293 18.3293 20.9863 20.9863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4821 0.4102 ( 1463 PWs) bands (ev): -41.8502 -41.8502 -18.8240 -18.8240 -18.1702 -18.1702 -17.9259 -17.9259 7.4536 7.4536 9.3511 9.3511 13.9086 13.9086 15.0724 15.0724 17.8483 17.8483 18.2935 18.2935 20.9529 20.9529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4821-0.8143 ( 1471 PWs) bands (ev): -41.8451 -41.8451 -18.8036 -18.8036 -18.1792 -18.1792 -17.9612 -17.9612 7.7447 7.7447 8.9246 8.9246 13.6880 13.6880 15.4919 15.4919 17.6748 17.6748 18.2749 18.2749 21.3896 21.3896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4821-0.6918 ( 1477 PWs) bands (ev): -41.8429 -41.8429 -18.7850 -18.7850 -18.1924 -18.1924 -17.9772 -17.9772 8.1975 8.1975 8.3890 8.3890 13.4879 13.4879 16.2078 16.2078 16.8823 16.8823 18.5114 18.5114 22.1360 22.1360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4821-0.5694 ( 1470 PWs) bands (ev): -41.8441 -41.8441 -18.7960 -18.7960 -18.1841 -18.1841 -17.9686 -17.9686 7.8685 7.8685 8.7647 8.7647 13.6021 13.6021 15.7128 15.7128 17.4208 17.4208 18.3813 18.3813 21.6255 21.6255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4821-0.4469 ( 1464 PWs) bands (ev): -41.8484 -41.8484 -18.8198 -18.8198 -18.1713 -18.1713 -17.9371 -17.9371 7.5195 7.5195 9.2477 9.2477 13.8826 13.8826 15.1220 15.1220 17.9658 17.9658 18.1628 18.1628 21.0248 21.0248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4821-0.3245 ( 1467 PWs) bands (ev): -41.8546 -41.8546 -18.8238 -18.8238 -18.1710 -18.1710 -17.9046 -17.9046 7.3749 7.3749 9.4768 9.4768 13.7543 13.7543 15.2512 15.2512 17.7035 17.7035 18.3790 18.3790 20.9402 20.9402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3815-0.1347 ( 1466 PWs) bands (ev): -41.8840 -41.8840 -18.7340 -18.7340 -18.1021 -18.1021 -17.8750 -17.8750 6.7421 6.7421 9.5771 9.5771 13.6564 13.6564 15.9038 15.9038 17.0842 17.0842 17.7553 17.7553 22.0165 22.0165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3815-0.0122 ( 1477 PWs) bands (ev): -41.8899 -41.8899 -18.7147 -18.7147 -18.0859 -18.0859 -17.8729 -17.8729 6.6667 6.6667 9.4905 9.4905 13.5939 13.5939 16.3975 16.3975 16.5622 16.5622 17.8840 17.8840 22.2616 22.2616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3815 0.1102 ( 1470 PWs) bands (ev): -41.8859 -41.8859 -18.7279 -18.7279 -18.0972 -18.0972 -17.8738 -17.8738 6.7170 6.7170 9.5505 9.5505 13.6347 13.6347 16.0091 16.0091 16.9800 16.9800 17.7856 17.7856 22.0902 22.0902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3815 0.2327 ( 1465 PWs) bands (ev): -41.8734 -41.8734 -18.7642 -18.7642 -18.1256 -18.1256 -17.8885 -17.8885 6.8931 6.8931 9.6916 9.6916 13.7844 13.7844 15.4572 15.4572 17.2897 17.2897 17.8628 17.8628 21.6686 21.6686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3815 0.3551 ( 1464 PWs) bands (ev): -41.8564 -41.8564 -18.7992 -18.7992 -18.1585 -18.1585 -17.9280 -17.9280 7.1961 7.1961 9.7301 9.7301 13.8064 13.8064 15.1029 15.1029 17.4133 17.4133 18.2627 18.2627 21.1846 21.1846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3815 0.4775 ( 1459 PWs) bands (ev): -41.8403 -41.8403 -18.8133 -18.8133 -18.1961 -18.1961 -17.9768 -17.9768 7.6135 7.6135 9.5328 9.5328 13.3200 13.3200 15.4722 15.4722 17.6914 17.6914 18.6303 18.6303 20.7244 20.7244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3815-0.7469 ( 1468 PWs) bands (ev): -41.8302 -41.8302 -18.8098 -18.8098 -18.2303 -18.2303 -18.0086 -18.0086 8.0553 8.0553 9.1844 9.1844 12.8865 12.8865 16.0623 16.0623 17.5473 17.5473 19.1288 19.1288 20.8151 20.8151 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 = 0.2000-0.3815-0.6245 ( 1467 PWs) bands (ev): -41.8292 -41.8292 -18.8089 -18.8089 -18.2344 -18.2344 -18.0116 -18.0116 8.1199 8.1199 9.1273 9.1273 12.8423 12.8423 16.1461 16.1461 17.5034 17.5034 19.1631 19.1631 20.9317 20.9317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3815-0.5020 ( 1464 PWs) bands (ev): -41.8377 -41.8377 -18.8134 -18.8134 -18.2039 -18.2039 -17.9852 -17.9852 7.7058 7.7058 9.4678 9.4678 13.2118 13.2118 15.5934 15.5934 17.6952 17.6952 18.7469 18.7469 20.6685 20.6685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3815-0.3796 ( 1465 PWs) bands (ev): -41.8529 -41.8529 -18.8040 -18.8040 -18.1656 -18.1656 -17.9379 -17.9379 7.2715 7.2715 9.7105 9.7105 13.7393 13.7393 15.1242 15.1242 17.4760 17.4760 18.3236 18.3236 21.0846 21.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3815-0.2571 ( 1468 PWs) bands (ev): -41.8702 -41.8702 -18.7722 -18.7722 -18.1320 -18.1320 -17.8945 -17.8945 6.9436 6.9436 9.7139 9.7139 13.8181 13.8181 15.3481 15.3481 17.2954 17.2954 17.9480 17.9480 21.5748 21.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2810-0.0673 ( 1469 PWs) bands (ev): -41.9164 -41.9164 -18.6325 -18.6325 -18.0147 -18.0147 -17.8339 -17.8339 5.7435 5.7435 10.1663 10.1663 14.3008 14.3008 15.8663 15.8663 16.1750 16.1750 17.4605 17.4605 21.6141 21.6141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2810 0.0551 ( 1470 PWs) bands (ev): -41.9172 -41.9172 -18.6304 -18.6304 -18.0127 -18.0127 -17.8326 -17.8326 5.7266 5.7266 10.1675 10.1675 14.3057 14.3057 15.8947 15.8947 16.1481 16.1481 17.4612 17.4612 21.5986 21.5986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2810 0.1775 ( 1473 PWs) bands (ev): -41.9035 -41.9035 -18.6661 -18.6661 -18.0476 -18.0476 -17.8566 -17.8566 6.0358 6.0358 10.1324 10.1324 14.2479 14.2479 15.5651 15.5651 16.3404 16.3404 17.5799 17.5799 21.8090 21.8090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2810 0.3000 ( 1479 PWs) bands (ev): -41.8797 -41.8797 -18.7218 -18.7218 -18.1063 -18.1063 -17.9041 -17.9041 6.5992 6.5992 10.0098 10.0098 14.0450 14.0450 15.3013 15.3013 16.4838 16.4838 18.0173 18.0173 21.8514 21.8514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2810 0.4224 ( 1471 PWs) bands (ev): -41.8534 -41.8534 -18.7731 -18.7731 -18.1717 -18.1717 -17.9630 -17.9630 7.2905 7.2905 9.7884 9.7884 13.3717 13.3717 15.5874 15.5874 16.9594 16.9594 18.4269 18.4269 21.4505 21.4505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2810 0.5449 ( 1466 PWs) bands (ev): -41.8329 -41.8329 -18.8046 -18.8046 -18.2249 -18.2249 -18.0129 -18.0129 7.9363 7.9363 9.5379 9.5379 12.7025 12.7025 15.9684 15.9684 17.5639 17.5639 19.0818 19.0818 20.7024 20.7024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2810-0.6796 ( 1473 PWs) bands (ev): -41.8247 -41.8247 -18.8148 -18.8148 -18.2469 -18.2469 -18.0336 -18.0336 8.2585 8.2585 9.3932 9.3932 12.4205 12.4205 16.0486 16.0486 17.9674 17.9674 19.9135 19.9135 20.0163 20.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2810-0.5571 ( 1467 PWs) bands (ev): -41.8314 -41.8314 -18.8065 -18.8065 -18.2287 -18.2287 -18.0165 -18.0165 7.9892 7.9892 9.5154 9.5154 12.6531 12.6531 15.9884 15.9884 17.6215 17.6215 19.1733 19.1733 20.6220 20.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2810-0.4347 ( 1471 PWs) bands (ev): -41.8509 -41.8509 -18.7772 -18.7772 -18.1779 -18.1779 -17.9688 -17.9688 7.3606 7.3606 9.7631 9.7631 13.2955 13.2955 15.6335 15.6335 17.0201 17.0201 18.4710 18.4710 21.3869 21.3869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2810-0.3122 ( 1476 PWs) bands (ev): -41.8770 -41.8770 -18.7275 -18.7275 -18.1128 -18.1128 -17.9097 -17.9097 6.6650 6.6650 9.9915 9.9915 13.9961 13.9961 15.3045 15.3045 16.5155 16.5155 18.0623 18.0623 21.8324 21.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2810-0.1898 ( 1471 PWs) bands (ev): -41.9014 -41.9014 -18.6712 -18.6712 -18.0527 -18.0527 -17.8604 -17.8604 6.0824 6.0824 10.1250 10.1250 14.2411 14.2411 15.5276 15.5276 16.3485 16.3485 17.6141 17.6141 21.8280 21.8280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1805 0.0000 ( 1473 PWs) bands (ev): -41.9456 -41.9456 -18.5430 -18.5430 -17.9282 -17.9282 -17.7967 -17.7967 4.8937 4.8937 10.9704 10.9704 15.0817 15.0817 15.4323 15.4323 15.6640 15.6640 17.2829 17.2829 20.3443 20.3443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1805 0.1224 ( 1469 PWs) bands (ev): -41.9363 -41.9363 -18.5679 -18.5679 -17.9545 -17.9545 -17.8125 -17.8125 5.1183 5.1183 10.8468 10.8468 14.8945 14.8945 15.3956 15.3956 15.7994 15.7994 17.2773 17.2773 20.7620 20.7620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9531 0.9531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1805 0.2449 ( 1476 PWs) bands (ev): -41.9114 -41.9114 -18.6328 -18.6328 -18.0234 -18.0234 -17.8563 -17.8563 5.7496 5.7496 10.4757 10.4757 14.5662 14.5662 15.5604 15.5604 15.6671 15.6671 17.5886 17.5886 21.5820 21.5820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1805 0.3673 ( 1467 PWs) bands (ev): -41.8787 -41.8787 -18.7134 -18.7134 -18.1103 -18.1103 -17.9168 -17.9168 6.6646 6.6646 9.9637 9.9637 13.8063 13.8063 15.7662 15.7662 16.1734 16.1734 18.0532 18.0532 22.0552 22.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1805 0.4898 ( 1469 PWs) bands (ev): -41.8487 -41.8487 -18.7825 -18.7825 -18.1868 -18.1868 -17.9761 -17.9761 7.6578 7.6578 9.5064 9.5064 12.8886 12.8886 16.1019 16.1019 17.1320 17.1320 18.4396 18.4396 21.7837 21.7837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1805 0.6122 ( 1463 PWs) bands (ev): -41.8308 -41.8308 -18.8214 -18.8214 -18.2306 -18.2306 -18.0133 -18.0133 8.3871 8.3871 9.2465 9.2465 12.2605 12.2605 16.1922 16.1922 18.0671 18.0671 18.9239 18.9239 21.1033 21.1033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0799 0.0673 ( 1463 PWs) bands (ev): -41.9604 -41.9604 -18.5017 -18.5017 -17.8843 -17.8843 -17.7686 -17.7686 4.4689 4.4689 11.5843 11.5843 14.8891 14.8891 15.3374 15.3374 15.9103 15.9103 17.1310 17.1310 19.5186 19.5186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9681 0.9681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0799 0.1898 ( 1472 PWs) bands (ev): -41.9400 -41.9400 -18.5624 -18.5624 -17.9475 -17.9475 -17.7952 -17.7952 4.9860 4.9860 11.0511 11.0511 14.9536 14.9536 15.1342 15.1342 16.0462 16.0462 17.1488 17.1488 20.5231 20.5231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2091 0.2091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0799 0.3122 ( 1472 PWs) bands (ev): -41.9066 -41.9066 -18.6574 -18.6574 -18.0391 -18.0391 -17.8499 -17.8499 5.9105 5.9105 10.2728 10.2728 14.4333 14.4333 15.3796 15.3796 16.2430 16.2430 17.5643 17.5643 21.6727 21.6727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0799 0.4347 ( 1469 PWs) bands (ev): -41.8709 -41.8709 -18.7521 -18.7521 -18.1334 -18.1334 -17.9136 -17.9136 7.0781 7.0781 9.5607 9.5607 13.3595 13.3595 15.9810 15.9810 16.9923 16.9923 17.9464 17.9464 22.1536 22.1536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0799 0.5571 ( 1470 PWs) bands (ev): -41.8441 -41.8441 -18.8174 -18.8174 -18.2052 -18.2052 -17.9619 -17.9619 8.2097 8.2097 9.0847 9.0847 12.3759 12.3759 16.5288 16.5288 17.7566 17.7566 18.3874 18.3874 21.7285 21.7285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0799 0.6796 ( 1476 PWs) bands (ev): -41.8348 -41.8348 -18.8387 -18.8387 -18.2306 -18.2306 -17.9784 -17.9784 8.7708 8.7708 8.8788 8.8788 11.9448 11.9448 16.7032 16.7032 17.9557 17.9557 18.8480 18.8480 21.3292 21.3292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0799-0.5449 ( 1471 PWs) bands (ev): -41.8460 -41.8460 -18.8127 -18.8127 -18.1997 -18.1997 -17.9583 -17.9583 8.1105 8.1105 9.1196 9.1196 12.4592 12.4592 16.4877 16.4877 17.7081 17.7081 18.3214 18.3214 21.7916 21.7916 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 = 0.2000-0.0799-0.4224 ( 1467 PWs) bands (ev): -41.8742 -41.8742 -18.7436 -18.7436 -18.1245 -18.1245 -17.9076 -17.9076 6.9570 6.9570 9.6230 9.6230 13.4691 13.4691 15.9176 15.9176 16.9020 16.9020 17.9148 17.9148 22.1524 22.1524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0799-0.3000 ( 1473 PWs) bands (ev): -41.9103 -41.9103 -18.6474 -18.6474 -18.0295 -18.0295 -17.8436 -17.8436 5.8037 5.8037 10.3518 10.3518 14.5284 14.5284 15.3271 15.3271 16.1961 16.1961 17.5184 17.5184 21.5753 21.5753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0799-0.1775 ( 1470 PWs) bands (ev): -41.9428 -41.9428 -18.5543 -18.5543 -17.9394 -17.9394 -17.7911 -17.7911 4.9140 4.9140 11.1213 11.1213 14.9333 14.9333 15.1657 15.1657 16.0452 16.0452 17.1251 17.1251 20.4020 20.4020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5401 0.5401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0799-0.0551 ( 1466 PWs) bands (ev): -41.9615 -41.9615 -18.4986 -18.4986 -17.8808 -17.8808 -17.7676 -17.7676 4.4435 4.4435 11.6120 11.6120 14.8953 14.8953 15.3470 15.3470 15.8903 15.8903 17.1414 17.1414 19.4595 19.4595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9503 0.9503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0309 0.2020 ( 1469 PWs) bands (ev): -41.9156 -41.9156 -18.6660 -18.6660 -18.0235 -18.0235 -17.7854 -17.7854 5.6441 5.6441 10.2854 10.2854 14.5612 14.5612 15.3950 15.3950 17.0111 17.0111 17.0545 17.0545 21.1261 21.1261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0309 0.3245 ( 1468 PWs) bands (ev): -41.8908 -41.8908 -18.7490 -18.7490 -18.0831 -18.0831 -17.8221 -17.8221 6.3580 6.3580 9.8676 9.8676 14.2781 14.2781 15.3684 15.3684 17.1797 17.1797 17.6212 17.6212 21.4919 21.4919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0309 0.4469 ( 1467 PWs) bands (ev): -41.8652 -41.8652 -18.7992 -18.7992 -18.1543 -18.1543 -17.8857 -17.8857 7.2473 7.2473 9.4477 9.4477 13.5277 13.5277 15.6900 15.6900 17.7145 17.7145 18.0346 18.0346 21.3112 21.3112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0309 0.5694 ( 1475 PWs) bands (ev): -41.8470 -41.8470 -18.8089 -18.8089 -18.2237 -18.2237 -17.9385 -17.9385 8.1105 8.1105 9.0776 9.0776 12.7776 12.7776 16.2798 16.2798 17.5855 17.5855 19.0262 19.0262 20.6424 20.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0309 0.6918 ( 1469 PWs) bands (ev): -41.8418 -41.8418 -18.8064 -18.8064 -18.2485 -18.2485 -17.9537 -17.9537 8.5275 8.5275 8.8409 8.8409 12.5283 12.5283 16.6198 16.6198 17.3527 17.3527 19.7597 19.7597 20.0979 20.0979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0309 0.8143 ( 1476 PWs) bands (ev): -41.8513 -41.8513 -18.8090 -18.8090 -18.2052 -18.2052 -17.9259 -17.9259 7.8699 7.8699 9.1849 9.1849 12.9701 12.9701 16.0920 16.0920 17.6804 17.6804 18.6934 18.6934 20.8616 20.8616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0309-0.4102 ( 1468 PWs) bands (ev): -41.8725 -41.8725 -18.7888 -18.7888 -18.1320 -18.1320 -17.8659 -17.8659 6.9723 6.9723 9.5688 9.5688 13.7799 13.7799 15.5537 15.5537 17.5736 17.5736 17.8884 17.8884 21.4437 21.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0309-0.2878 ( 1468 PWs) bands (ev): -41.8987 -41.8987 -18.7261 -18.7261 -18.0638 -18.0638 -17.8070 -17.8070 6.1185 6.1185 9.9978 9.9978 14.4144 14.4144 15.3538 15.3538 17.0784 17.0784 17.4668 17.4668 21.4072 21.4072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0309-0.1653 ( 1468 PWs) bands (ev): -41.9216 -41.9216 -18.6405 -18.6405 -18.0083 -18.0083 -17.7822 -17.7822 5.4841 5.4841 10.3931 10.3931 14.5901 14.5901 15.4086 15.4086 16.8441 16.8441 17.0649 17.0649 21.0118 21.0118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0309-0.0429 ( 1464 PWs) bands (ev): -41.9339 -41.9339 -18.5819 -18.5819 -17.9735 -17.9735 -17.7867 -17.7867 5.1723 5.1723 10.6226 10.6226 14.6633 14.6633 15.4093 15.4093 16.3872 16.3872 17.1900 17.1900 20.7673 20.7673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0309 0.0796 ( 1467 PWs) bands (ev): -41.9316 -41.9316 -18.5934 -18.5934 -17.9805 -17.9805 -17.7845 -17.7845 5.2282 5.2282 10.5793 10.5793 14.6457 14.6457 15.4121 15.4121 16.4800 16.4800 17.1621 17.1621 20.8137 20.8137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1314 0.2694 ( 1466 PWs) bands (ev): -41.8955 -41.8955 -18.7243 -18.7243 -18.0771 -18.0771 -17.8150 -17.8150 6.2711 6.2711 9.7465 9.7465 14.3632 14.3632 15.5092 15.5092 16.8195 16.8195 17.7849 17.7849 21.5139 21.5139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1314 0.3918 ( 1476 PWs) bands (ev): -41.8732 -41.8732 -18.7826 -18.7826 -18.1390 -18.1390 -17.8629 -17.8629 7.0570 7.0570 9.4101 9.4101 13.7577 13.7577 15.7667 15.7667 17.1456 17.1456 18.3720 18.3720 21.3988 21.3988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1314 0.5143 ( 1473 PWs) bands (ev): -41.8542 -41.8542 -18.7997 -18.7997 -18.1958 -18.1958 -17.9331 -17.9331 7.8841 7.8841 9.1230 9.1230 13.0657 13.0657 16.1732 16.1732 17.5021 17.5021 18.9195 18.9195 20.8543 20.8544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1314 0.6367 ( 1464 PWs) bands (ev): -41.8444 -41.8444 -18.7943 -18.7943 -18.2300 -18.2300 -17.9788 -17.9788 8.4675 8.4675 8.9051 8.9051 12.6343 12.6343 16.6173 16.6173 17.4067 17.4067 19.7366 19.7366 20.2089 20.2089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1314 0.7592 ( 1473 PWs) bands (ev): -41.8470 -41.8470 -18.7968 -18.7968 -18.2206 -18.2206 -17.9664 -17.9664 8.2883 8.2883 8.9820 8.9820 12.7520 12.7520 16.4642 16.4642 17.4802 17.4802 19.3936 19.3936 20.4714 20.4714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1314 0.8816 ( 1476 PWs) bands (ev): -41.8610 -41.8610 -18.7974 -18.7974 -18.1746 -18.1746 -17.9052 -17.9052 7.5638 7.5638 9.2296 9.2296 13.3324 13.3324 15.9902 15.9902 17.4024 17.4024 18.6759 18.6759 21.1014 21.1014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1314-0.3429 ( 1477 PWs) bands (ev): -41.8821 -41.8821 -18.7640 -18.7640 -18.1142 -18.1142 -17.8390 -17.8390 6.7257 6.7257 9.5416 9.5416 14.0246 14.0246 15.6529 15.6529 16.9797 16.9797 18.1569 18.1569 21.5041 21.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1314-0.2204 ( 1468 PWs) bands (ev): -41.9037 -41.9037 -18.6926 -18.6926 -18.0536 -18.0536 -17.8084 -17.8084 6.0109 6.0109 9.8803 9.8803 14.5467 14.5467 15.4147 15.4147 16.7684 16.7684 17.5239 17.5239 21.4658 21.4658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1314-0.0980 ( 1466 PWs) bands (ev): -41.9188 -41.9188 -18.6186 -18.6186 -18.0048 -18.0048 -17.8179 -17.8179 5.5623 5.5623 10.1504 10.1504 14.8556 14.8556 15.2794 15.2794 16.4969 16.4969 17.1455 17.1455 21.3354 21.3354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1314 0.0245 ( 1455 PWs) bands (ev): -41.9226 -41.9226 -18.5963 -18.5963 -17.9896 -17.9896 -17.8268 -17.8268 5.4544 5.4544 10.2253 10.2253 14.8771 14.8771 15.3656 15.3656 16.2655 16.2655 17.1316 17.1316 21.2969 21.2969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9865 0.9865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1314 0.1469 ( 1465 PWs) bands (ev): -41.9139 -41.9139 -18.6450 -18.6450 -18.0219 -18.0219 -17.8110 -17.8110 5.7037 5.7037 10.0588 10.0588 14.7677 14.7677 15.2941 15.2941 16.6607 16.6607 17.2205 17.2205 21.3814 21.3814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2319 0.3367 ( 1466 PWs) bands (ev): -41.8709 -41.8709 -18.7643 -18.7643 -18.1587 -18.1587 -17.8714 -17.8714 7.2022 7.2022 9.1871 9.1871 13.8389 13.8389 15.8521 15.8521 16.6936 16.6936 18.6410 18.6410 21.4972 21.4972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2319 0.4592 ( 1472 PWs) bands (ev): -41.8555 -41.8555 -18.7871 -18.7871 -18.2042 -18.2042 -17.9274 -17.9274 7.9002 7.9002 9.0298 9.0298 13.1987 13.1987 16.1980 16.1980 17.1229 17.1229 19.1872 19.1872 20.8901 20.8901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2319 0.5816 ( 1463 PWs) bands (ev): -41.8450 -41.8450 -18.7871 -18.7871 -18.2148 -18.2148 -18.0019 -18.0019 8.4767 8.4767 8.8935 8.8935 12.7336 12.7336 16.5080 16.5080 17.4814 17.4814 19.7106 19.7106 20.3334 20.3334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2319 0.7041 ( 1463 PWs) bands (ev): -41.8428 -41.8428 -18.7854 -18.7854 -18.2116 -18.2116 -18.0252 -18.0252 8.6552 8.6552 8.8211 8.8211 12.6290 12.6290 16.5806 16.5807 17.5587 17.5587 19.9131 19.9131 20.2112 20.2112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2319 0.8265 ( 1473 PWs) bands (ev): -41.8494 -41.8494 -18.7886 -18.7886 -18.2140 -18.2140 -17.9658 -17.9658 8.2172 8.2172 8.9607 8.9607 12.9307 12.9307 16.3718 16.3718 17.3311 17.3311 19.4376 19.4376 20.5821 20.5821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2319 0.9490 ( 1470 PWs) bands (ev): -41.8628 -41.8628 -18.7797 -18.7797 -18.1851 -18.1851 -17.8944 -17.8944 7.5529 7.5529 9.1052 9.1052 13.5108 13.5108 16.0183 16.0183 16.8954 16.8954 18.9359 18.9359 21.2069 21.2069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2319-0.2755 ( 1471 PWs) bands (ev): -41.8789 -41.8789 -18.7408 -18.7408 -18.1282 -18.1282 -17.8605 -17.8605 6.8724 6.8724 9.2726 9.2726 14.1620 14.1620 15.7001 15.7001 16.5457 16.5457 18.2928 18.2928 21.7399 21.7399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2319-0.1531 ( 1464 PWs) bands (ev): -41.8926 -41.8926 -18.6808 -18.6808 -18.0683 -18.0683 -17.8714 -17.8714 6.3521 6.3521 9.4318 9.4318 14.7795 14.7795 15.4288 15.4288 16.3448 16.3448 17.5704 17.5704 22.0669 22.0669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2319-0.0306 ( 1464 PWs) bands (ev): -41.8994 -41.8994 -18.6396 -18.6396 -18.0311 -18.0311 -17.8959 -17.8959 6.1079 6.1079 9.5209 9.5209 15.1575 15.1575 15.5374 15.5374 15.8967 15.8967 17.2158 17.2158 22.2032 22.2032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2319 0.0918 ( 1465 PWs) bands (ev): -41.8970 -41.8970 -18.6547 -18.6547 -18.0450 -18.0450 -17.8854 -17.8854 6.1907 6.1907 9.4894 9.4894 15.0582 15.0582 15.3684 15.3684 16.1663 16.1663 17.3258 17.3258 22.1578 22.1578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2319 0.2143 ( 1463 PWs) bands (ev): -41.8864 -41.8864 -18.7115 -18.7115 -18.0970 -18.0970 -17.8614 -17.8614 6.5835 6.5835 9.3566 9.3566 14.4739 14.4739 15.5560 15.5560 16.4464 16.4464 17.9172 17.9172 21.9289 21.9289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3325 0.4041 ( 1476 PWs) bands (ev): -41.8511 -41.8511 -18.7858 -18.7858 -18.2300 -18.2300 -17.9229 -17.9229 8.0977 8.0977 8.8433 8.8433 13.1716 13.1716 16.2637 16.2637 16.9045 16.9045 19.3627 19.3627 20.8211 20.8211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3325 0.5265 ( 1463 PWs) bands (ev): -41.8444 -41.8444 -18.7923 -18.7923 -18.2338 -18.2338 -17.9766 -17.9766 8.4859 8.4859 8.8783 8.8783 12.6478 12.6478 16.6311 16.6311 17.3385 17.3385 19.9544 19.9544 20.0107 20.0107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3325 0.6490 ( 1471 PWs) bands (ev): -41.8412 -41.8412 -18.7949 -18.7949 -18.2067 -18.2067 -18.0311 -18.0311 8.6744 8.6744 8.8975 8.8975 12.3911 12.3911 16.7866 16.7866 17.6585 17.6585 19.5176 19.5176 20.7063 20.7063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3325 0.7714 ( 1463 PWs) bands (ev): -41.8426 -41.8426 -18.7937 -18.7937 -18.2229 -18.2229 -18.0030 -18.0030 8.5912 8.5912 8.8888 8.8888 12.5042 12.5042 16.7247 16.7247 17.5012 17.5012 19.7501 19.7501 20.2726 20.2726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3325 0.8939 ( 1472 PWs) bands (ev): -41.8481 -41.8481 -18.7892 -18.7892 -18.2377 -18.2377 -17.9404 -17.9404 8.2695 8.2695 8.8580 8.8580 12.9422 12.9422 16.4191 16.4191 17.0747 17.0747 19.5779 19.5779 20.4799 20.4799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3325 1.0163 ( 1464 PWs) bands (ev): -41.8561 -41.8561 -18.7765 -18.7765 -18.2054 -18.2054 -17.9100 -17.9100 7.8199 7.8199 8.8227 8.8227 13.5282 13.5282 16.0822 16.0822 16.6704 16.6704 19.0096 19.0096 21.3497 21.3497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3325-0.2082 ( 1470 PWs) bands (ev): -41.8642 -41.8642 -18.7467 -18.7467 -18.1487 -18.1487 -17.9211 -17.9211 7.3770 7.3770 8.7994 8.7994 14.0674 14.0674 16.0115 16.0115 16.3529 16.3529 18.2628 18.2628 22.2229 22.2229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3325-0.0857 ( 1465 PWs) bands (ev): -41.8696 -41.8696 -18.7123 -18.7123 -18.1059 -18.1059 -17.9477 -17.9477 7.0784 7.0784 8.7915 8.7915 14.4831 14.4831 16.0828 16.0828 16.1562 16.1562 17.5617 17.5617 22.9495 22.9495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3325 0.0367 ( 1466 PWs) bands (ev): -41.8706 -41.8706 -18.7044 -18.7044 -18.0983 -18.0983 -17.9539 -17.9539 7.0243 7.0243 8.7909 8.7909 14.5772 14.5772 16.0958 16.0958 16.1256 16.1256 17.4082 17.4082 23.1135 23.1135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3325 0.1592 ( 1472 PWs) bands (ev): -41.8668 -41.8668 -18.7319 -18.7319 -18.1281 -18.1281 -17.9321 -17.9321 7.2333 7.2333 8.7948 8.7948 14.2531 14.2531 16.0383 16.0383 16.2569 16.2569 17.9510 17.9510 22.5464 22.5464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3325 0.2816 ( 1469 PWs) bands (ev): -41.8595 -41.8595 -18.7666 -18.7666 -18.1834 -18.1834 -17.9103 -17.9103 7.6341 7.6341 8.8114 8.8114 13.7559 13.7559 16.0204 16.0204 16.5315 16.5315 18.7304 18.7304 21.7040 21.7040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4330 0.4714 ( 1472 PWs) bands (ev): -41.8439 -41.8439 -18.8063 -18.8063 -18.2372 -18.2372 -17.9500 -17.9500 8.3220 8.3220 8.9701 8.9701 12.6328 12.6328 16.4545 16.4545 17.4737 17.4737 19.3590 19.3590 20.4138 20.4138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4330 0.5939 ( 1475 PWs) bands (ev): -41.8442 -41.8442 -18.8133 -18.8133 -18.2094 -18.2094 -17.9807 -17.9807 8.5535 8.5535 8.8839 8.8839 12.2415 12.2415 16.9694 16.9694 17.5963 17.5963 19.0343 19.0343 21.1169 21.1170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4330 0.7163 ( 1473 PWs) bands (ev): -41.8442 -41.8442 -18.8147 -18.8147 -18.2015 -18.2015 -17.9885 -17.9885 8.6153 8.6153 8.8408 8.8408 12.1850 12.1850 17.0759 17.0759 17.5722 17.5722 18.9818 18.9818 21.4106 21.4106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4330 0.8388 ( 1472 PWs) bands (ev): -41.8440 -41.8440 -18.8084 -18.8084 -18.2312 -18.2312 -17.9578 -17.9578 8.3902 8.3902 8.9591 8.9591 12.4890 12.4890 16.6230 16.6230 17.5423 17.5423 19.2601 19.2601 20.5329 20.5329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4330 0.9612 ( 1467 PWs) bands (ev): -41.8437 -41.8437 -18.8026 -18.8026 -18.2363 -18.2363 -17.9432 -17.9432 8.1800 8.1800 8.9358 8.9358 12.9988 12.9988 16.0889 16.0889 17.3005 17.3005 19.3589 19.3589 20.5561 20.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4330 1.0837 ( 1471 PWs) bands (ev): -41.8434 -41.8434 -18.7959 -18.7959 -18.2053 -18.2053 -17.9609 -17.9609 8.0393 8.0393 8.7427 8.7427 13.4127 13.4127 15.8806 15.8806 17.1734 17.1734 18.8291 18.8291 21.3697 21.3697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4330-0.1408 ( 1479 PWs) bands (ev): -41.8434 -41.8434 -18.7822 -18.7822 -18.1738 -18.1738 -17.9878 -17.9878 8.0006 8.0006 8.4495 8.4495 13.6196 13.6196 16.0904 16.0904 17.1377 17.1377 18.0997 18.0997 22.4410 22.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4330-0.0184 ( 1478 PWs) bands (ev): -41.8434 -41.8434 -18.7717 -18.7717 -18.1656 -18.1656 -17.9977 -17.9977 8.0643 8.0643 8.2190 8.2190 13.6987 13.6987 16.5626 16.5626 16.7666 16.7666 17.7626 17.7626 23.4534 23.4534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4330 0.1041 ( 1482 PWs) bands (ev): -41.8434 -41.8434 -18.7778 -18.7778 -18.1692 -18.1692 -17.9928 -17.9928 8.0121 8.0121 8.3638 8.3638 13.6556 13.6556 16.2107 16.2107 17.0783 17.0783 17.9323 17.9323 22.7907 22.7907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4330 0.2265 ( 1474 PWs) bands (ev): -41.8434 -41.8434 -18.7924 -18.7924 -18.1940 -18.1940 -17.9697 -17.9697 8.0157 8.0157 8.6594 8.6594 13.4922 13.4922 15.9079 15.9079 17.1660 17.1660 18.6091 18.6091 21.6699 21.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4330 0.3490 ( 1470 PWs) bands (ev): -41.8436 -41.8436 -18.8011 -18.8011 -18.2296 -18.2296 -17.9456 -17.9456 8.1289 8.1289 8.8946 8.8946 13.1457 13.1457 15.9766 15.9766 17.2434 17.2434 19.2470 19.2470 20.7578 20.7578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4718-0.1347 ( 1476 PWs) bands (ev): -41.8520 -41.8520 -18.8101 -18.8101 -18.1890 -18.1890 -17.9399 -17.9399 8.0903 8.0903 8.9939 8.9939 12.5036 12.5036 16.6267 16.6267 17.7946 17.7946 18.2767 18.2767 21.6818 21.6818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4718-0.0122 ( 1480 PWs) bands (ev): -41.8550 -41.8550 -18.8136 -18.8136 -18.1696 -18.1696 -17.9398 -17.9398 8.2201 8.2201 8.7936 8.7936 12.3502 12.3502 17.1891 17.1891 17.3045 17.3045 18.3976 18.3976 22.5419 22.5419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4718 0.1102 ( 1475 PWs) bands (ev): -41.8529 -41.8529 -18.8111 -18.8111 -18.1835 -18.1835 -17.9393 -17.9393 8.1240 8.1240 8.9389 8.9389 12.4528 12.4528 16.7439 16.7439 17.7301 17.7301 18.2846 18.2846 21.8745 21.8745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4718 0.2327 ( 1471 PWs) bands (ev): -41.8465 -41.8465 -18.8073 -18.8073 -18.2091 -18.2091 -17.9504 -17.9504 7.9657 7.9657 9.2084 9.2084 12.7805 12.7805 16.1348 16.1348 17.6828 17.6828 18.6184 18.6184 21.0537 21.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4718 0.3551 ( 1467 PWs) bands (ev): -41.8378 -41.8378 -18.8099 -18.8099 -18.2157 -18.2157 -17.9826 -17.9826 7.8643 7.8643 9.3582 9.3582 13.0598 13.0598 15.7521 15.7521 17.5852 17.5852 18.9948 18.9948 20.6288 20.6288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4718 0.4775 ( 1471 PWs) bands (ev): -41.8296 -41.8296 -18.8150 -18.8150 -18.2107 -18.2107 -18.0180 -18.0180 7.8379 7.8379 9.3056 9.3056 12.9921 12.9921 15.9842 15.9842 17.8769 17.8769 18.5766 18.5766 20.9189 20.9189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4718-0.7469 ( 1479 PWs) bands (ev): -41.8245 -41.8245 -18.8168 -18.8168 -18.2135 -18.2135 -18.0341 -18.0341 7.8655 7.8655 9.1526 9.1526 12.8572 12.8572 16.5691 16.5691 17.7086 17.7086 18.2462 18.2462 21.9562 21.9562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4718-0.6245 ( 1482 PWs) bands (ev): -41.8240 -41.8240 -18.8168 -18.8168 -18.2144 -18.2144 -18.0350 -18.0350 7.8710 7.8710 9.1316 9.1316 12.8432 12.8432 16.6998 16.6998 17.5482 17.5482 18.2817 18.2817 22.2147 22.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4718-0.5020 ( 1473 PWs) bands (ev): -41.8283 -41.8283 -18.8157 -18.8157 -18.2105 -18.2105 -18.0231 -18.0231 7.8409 7.8409 9.2759 9.2759 12.9599 12.9599 16.0826 16.0826 17.9584 17.9584 18.4206 18.4206 21.0722 21.0722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4718-0.3796 ( 1465 PWs) bands (ev): -41.8360 -41.8360 -18.8110 -18.8110 -18.2148 -18.2148 -17.9903 -17.9903 7.8529 7.8529 9.3639 9.3639 13.0712 13.0712 15.7520 15.7520 17.6149 17.6149 18.9801 18.9801 20.6195 20.6195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4718-0.2571 ( 1470 PWs) bands (ev): -41.8448 -41.8448 -18.8073 -18.8073 -18.2123 -18.2123 -17.9553 -17.9553 7.9399 7.9399 9.2525 9.2525 12.8556 12.8556 16.0202 16.0202 17.6361 17.6361 18.7303 18.7303 20.9328 20.9328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3712-0.0673 ( 1474 PWs) bands (ev): -41.8722 -41.8722 -18.7695 -18.7695 -18.1289 -18.1289 -17.8992 -17.8992 7.3471 7.3471 9.1572 9.1572 12.9220 12.9220 16.6927 16.6927 17.1894 17.1894 17.8151 17.8151 22.9627 22.9627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3712 0.0551 ( 1476 PWs) bands (ev): -41.8727 -41.8727 -18.7694 -18.7694 -18.1274 -18.1274 -17.8977 -17.8977 7.3426 7.3426 9.1463 9.1463 12.9175 12.9175 16.7275 16.7275 17.1580 17.1580 17.8245 17.8245 23.0188 23.0188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3712 0.1775 ( 1472 PWs) bands (ev): -41.8640 -41.8640 -18.7724 -18.7724 -18.1511 -18.1511 -17.9253 -17.9253 7.4182 7.4182 9.3344 9.3344 13.0107 13.0107 16.2762 16.2762 17.2973 17.2973 17.9408 17.9408 22.2651 22.2651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3712 0.3000 ( 1469 PWs) bands (ev): -41.8491 -41.8491 -18.7827 -18.7827 -18.1848 -18.1848 -17.9722 -17.9722 7.5312 7.5312 9.6098 9.6098 13.1084 13.1084 15.8078 15.8078 17.1859 17.1859 18.4821 18.4821 21.4255 21.4255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3712 0.4224 ( 1469 PWs) bands (ev): -41.8326 -41.8326 -18.8009 -18.8009 -18.2141 -18.2141 -18.0204 -18.0204 7.6486 7.6486 9.8187 9.8187 12.8389 12.8389 15.9293 15.9293 17.3800 17.3800 18.9139 18.9139 20.6128 20.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3712 0.5449 ( 1480 PWs) bands (ev): -41.8199 -41.8199 -18.8194 -18.8194 -18.2332 -18.2332 -18.0540 -18.0540 7.7529 7.7529 9.8858 9.8858 12.4010 12.4010 16.4283 16.4283 17.7293 17.7293 19.1623 19.1623 20.3462 20.3462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3712-0.6796 ( 1485 PWs) bands (ev): -41.8148 -41.8148 -18.8278 -18.8278 -18.2402 -18.2402 -18.0663 -18.0663 7.8021 7.8021 9.8809 9.8809 12.2092 12.2092 16.7118 16.7118 17.9012 17.9012 18.8650 18.8650 21.3213 21.3213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3712-0.5571 ( 1480 PWs) bands (ev): -41.8190 -41.8190 -18.8209 -18.8209 -18.2345 -18.2345 -18.0562 -18.0562 7.7612 7.7612 9.8864 9.8864 12.3672 12.3672 16.4745 16.4745 17.7555 17.7555 19.1388 19.1388 20.4190 20.4190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3712-0.4347 ( 1469 PWs) bands (ev): -41.8311 -41.8311 -18.8029 -18.8029 -18.2165 -18.2165 -18.0246 -18.0246 7.6601 7.6601 9.8318 9.8318 12.7933 12.7933 15.9738 15.9738 17.4163 17.4163 18.9532 18.9532 20.5395 20.5395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3712-0.3122 ( 1469 PWs) bands (ev): -41.8474 -41.8474 -18.7842 -18.7842 -18.1880 -18.1880 -17.9772 -17.9772 7.5430 7.5430 9.6360 9.6360 13.1025 13.1025 15.7865 15.7865 17.1886 17.1886 18.5325 18.5325 21.3424 21.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3712-0.1898 ( 1471 PWs) bands (ev): -41.8628 -41.8628 -18.7731 -18.7731 -18.1543 -18.1543 -17.9293 -17.9293 7.4286 7.4286 9.3606 9.3606 13.0250 13.0250 16.2215 16.2215 17.2828 17.2828 17.9891 17.9891 22.1805 22.1805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2707-0.0000 ( 1472 PWs) bands (ev): -41.8968 -41.8968 -18.6953 -18.6953 -18.0675 -18.0675 -17.8605 -17.8605 6.4301 6.4301 9.6190 9.6190 13.6399 13.6399 16.3890 16.3890 16.5207 16.5207 17.5831 17.5831 22.5791 22.5791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2707 0.1224 ( 1467 PWs) bands (ev): -41.8904 -41.8904 -18.7043 -18.7043 -18.0825 -18.0825 -17.8795 -17.8795 6.5566 6.5566 9.6713 9.6713 13.6162 13.6162 16.3071 16.3071 16.4634 16.4634 17.6648 17.6648 22.4860 22.4860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2707 0.2449 ( 1475 PWs) bands (ev): -41.8732 -41.8732 -18.7290 -18.7290 -18.1241 -18.1241 -17.9266 -17.9266 6.8861 6.8861 9.7881 9.7881 13.5568 13.5568 15.9336 15.9336 16.4214 16.4214 18.0715 18.0715 22.1535 22.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2707 0.3673 ( 1472 PWs) bands (ev): -41.8508 -41.8508 -18.7627 -18.7627 -18.1787 -18.1787 -17.9825 -17.9825 7.3031 7.3031 9.8852 9.8852 13.2294 13.2294 15.8489 15.8489 16.6314 16.6314 18.5169 18.5169 21.5250 21.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2707 0.4898 ( 1473 PWs) bands (ev): -41.8302 -41.8302 -18.7960 -18.7960 -18.2226 -18.2226 -18.0337 -18.0337 7.6867 7.6867 9.9169 9.9169 12.6411 12.6411 16.1622 16.1622 17.2002 17.2002 19.0391 19.0391 20.6397 20.6397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2707 0.6122 ( 1466 PWs) bands (ev): -41.8180 -41.8180 -18.8174 -18.8174 -18.2421 -18.2421 -18.0674 -18.0674 7.9243 7.9243 9.9110 9.9110 12.2361 12.2361 16.2492 16.2492 17.9674 17.9674 19.7108 19.7108 20.0719 20.0719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1702 0.0673 ( 1469 PWs) bands (ev): -41.9164 -41.9164 -18.6325 -18.6325 -18.0147 -18.0147 -17.8339 -17.8339 5.7435 5.7435 10.1663 10.1663 14.3008 14.3008 15.8663 15.8663 16.1750 16.1750 17.4605 17.4605 21.6141 21.6141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1702 0.1898 ( 1471 PWs) bands (ev): -41.9014 -41.9014 -18.6712 -18.6712 -18.0527 -18.0527 -17.8604 -17.8604 6.0824 6.0824 10.1250 10.1250 14.2411 14.2411 15.5276 15.5276 16.3485 16.3485 17.6141 17.6141 21.8280 21.8280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1702 0.3122 ( 1476 PWs) bands (ev): -41.8770 -41.8770 -18.7275 -18.7275 -18.1128 -18.1128 -17.9097 -17.9097 6.6650 6.6650 9.9915 9.9915 13.9961 13.9961 15.3045 15.3045 16.5155 16.5155 18.0623 18.0623 21.8324 21.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1702 0.4347 ( 1471 PWs) bands (ev): -41.8509 -41.8509 -18.7772 -18.7772 -18.1779 -18.1779 -17.9688 -17.9688 7.3606 7.3606 9.7631 9.7631 13.2955 13.2955 15.6335 15.6335 17.0201 17.0201 18.4710 18.4710 21.3869 21.3869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1702 0.5571 ( 1467 PWs) bands (ev): -41.8314 -41.8314 -18.8065 -18.8065 -18.2287 -18.2287 -18.0165 -18.0165 7.9892 7.9892 9.5154 9.5154 12.6531 12.6531 15.9884 15.9884 17.6215 17.6215 19.1733 19.1733 20.6220 20.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1702 0.6796 ( 1473 PWs) bands (ev): -41.8247 -41.8247 -18.8148 -18.8148 -18.2469 -18.2469 -18.0336 -18.0336 8.2585 8.2585 9.3932 9.3932 12.4205 12.4205 16.0486 16.0486 17.9674 17.9674 19.9135 19.9135 20.0163 20.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1702-0.5449 ( 1466 PWs) bands (ev): -41.8329 -41.8329 -18.8046 -18.8046 -18.2249 -18.2249 -18.0129 -18.0129 7.9363 7.9363 9.5379 9.5379 12.7025 12.7025 15.9684 15.9684 17.5639 17.5639 19.0818 19.0818 20.7024 20.7024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1702-0.4224 ( 1471 PWs) bands (ev): -41.8534 -41.8534 -18.7731 -18.7731 -18.1717 -18.1717 -17.9630 -17.9630 7.2905 7.2905 9.7884 9.7884 13.3717 13.3717 15.5874 15.5874 16.9594 16.9594 18.4269 18.4269 21.4505 21.4505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1702-0.3000 ( 1479 PWs) bands (ev): -41.8797 -41.8797 -18.7218 -18.7218 -18.1063 -18.1063 -17.9041 -17.9041 6.5992 6.5992 10.0098 10.0098 14.0450 14.0450 15.3013 15.3013 16.4838 16.4838 18.0173 18.0173 21.8514 21.8514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1702-0.1775 ( 1473 PWs) bands (ev): -41.9035 -41.9035 -18.6661 -18.6661 -18.0476 -18.0476 -17.8566 -17.8566 6.0358 6.0358 10.1324 10.1324 14.2479 14.2479 15.5651 15.5651 16.3404 16.3404 17.5799 17.5799 21.8090 21.8090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1702-0.0551 ( 1470 PWs) bands (ev): -41.9172 -41.9172 -18.6304 -18.6304 -18.0127 -18.0127 -17.8326 -17.8326 5.7266 5.7266 10.1675 10.1675 14.3057 14.3057 15.8947 15.8947 16.1481 16.1481 17.4612 17.4612 21.5986 21.5986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0696 0.1347 ( 1473 PWs) bands (ev): -41.9235 -41.9235 -18.6228 -18.6228 -18.0002 -18.0002 -17.8008 -17.8008 5.4605 5.4605 10.4759 10.4759 14.5925 14.5925 15.4413 15.4413 16.4099 16.4099 17.2843 17.2843 21.0879 21.0879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0696 0.2571 ( 1477 PWs) bands (ev): -41.9016 -41.9016 -18.6968 -18.6968 -18.0536 -18.0536 -17.8281 -17.8281 6.0098 6.0098 10.1952 10.1952 14.7403 14.7403 14.9137 14.9137 16.7454 16.7454 17.5006 17.5006 21.5024 21.5024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8318 0.8318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0696 0.3796 ( 1468 PWs) bands (ev): -41.8740 -41.8740 -18.7664 -18.7664 -18.1211 -18.1211 -17.8840 -17.8840 6.7965 6.7965 9.8062 9.8062 14.0235 14.0235 15.1842 15.1842 17.1803 17.1803 17.9191 17.9191 21.5871 21.5871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0696 0.5020 ( 1466 PWs) bands (ev): -41.8495 -41.8495 -18.8040 -18.8040 -18.1948 -18.1948 -17.9422 -17.9422 7.6751 7.6751 9.3954 9.3954 13.1123 13.1123 15.7925 15.7925 17.6058 17.6058 18.4824 18.4824 21.0912 21.0912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0696 0.6245 ( 1469 PWs) bands (ev): -41.8359 -41.8359 -18.8127 -18.8127 -18.2474 -18.2474 -17.9746 -17.9746 8.4378 8.4378 8.9803 8.9803 12.5455 12.5455 16.2665 16.2665 17.5798 17.5798 19.5392 19.5392 20.3480 20.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0696 0.7469 ( 1470 PWs) bands (ev): -41.8374 -41.8374 -18.8122 -18.8122 -18.2407 -18.2407 -17.9709 -17.9709 8.3082 8.3082 9.0647 9.0647 12.6146 12.6146 16.2050 16.2050 17.5900 17.5900 19.3286 19.3286 20.5021 20.5021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0696-0.4775 ( 1470 PWs) bands (ev): -41.8537 -41.8537 -18.7994 -18.7994 -18.1805 -18.1805 -17.9319 -17.9319 7.5010 7.5010 9.4769 9.4769 13.2784 13.2784 15.6677 15.6677 17.5720 17.5720 18.3132 18.3132 21.2227 21.2227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0696-0.3551 ( 1467 PWs) bands (ev): -41.8795 -41.8795 -18.7546 -18.7546 -18.1067 -18.1067 -17.8715 -17.8715 6.6264 6.6264 9.8881 9.8881 14.2144 14.2144 15.0785 15.0785 17.0667 17.0667 17.8449 17.8449 21.6202 21.6202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0696-0.2327 ( 1474 PWs) bands (ev): -41.9067 -41.9067 -18.6810 -18.6810 -18.0417 -18.0417 -17.8200 -17.8200 5.8772 5.8772 10.2629 10.2629 14.6924 14.6924 15.0463 15.0463 16.6916 16.6916 17.4185 17.4185 21.4279 21.4279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0696-0.1102 ( 1473 PWs) bands (ev): -41.9266 -41.9266 -18.6112 -18.6112 -17.9921 -17.9921 -17.7990 -17.7990 5.3883 5.3883 10.5125 10.5125 14.5902 14.5902 15.5078 15.5078 16.3206 16.3206 17.2958 17.2958 21.0122 21.0122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0696 0.0122 ( 1472 PWs) bands (ev): -41.9329 -41.9329 -18.5864 -18.5864 -17.9740 -17.9740 -17.7974 -17.7974 5.2413 5.2413 10.5859 10.5859 14.6096 14.6096 15.6590 15.6590 16.0756 16.0756 17.3513 17.3513 20.8403 20.8403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0412 0.2694 ( 1469 PWs) bands (ev): -41.8830 -41.8830 -18.8010 -18.8010 -18.0955 -18.0955 -17.8058 -17.8058 6.5079 6.5079 9.7779 9.7779 14.3457 14.3457 15.3225 15.3225 17.4381 17.4381 17.7567 17.7567 21.3304 21.3304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0412 0.3918 ( 1466 PWs) bands (ev): -41.8692 -41.8692 -18.8355 -18.8355 -18.1304 -18.1304 -17.8360 -17.8360 6.9138 6.9138 9.6592 9.6592 14.0968 14.0968 15.2943 15.2943 17.6552 17.6552 18.0689 18.0689 21.1634 21.1634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0412 0.5143 ( 1468 PWs) bands (ev): -41.8575 -41.8575 -18.8193 -18.8193 -18.1833 -18.1833 -17.8873 -17.8873 7.4843 7.4843 9.3249 9.3249 13.5627 13.5627 15.6382 15.6382 17.4956 17.4956 18.6883 18.6883 20.8776 20.8776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0412 0.6367 ( 1473 PWs) bands (ev): -41.8515 -41.8515 -18.7884 -18.7884 -18.2285 -18.2285 -17.9190 -17.9190 8.0420 8.0420 8.8915 8.8915 13.1940 13.1940 16.1948 16.1948 16.9734 16.9734 19.3195 19.3195 20.8111 20.8111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0412 0.7592 ( 1467 PWs) bands (ev): -41.8530 -41.8530 -18.7983 -18.7983 -18.2150 -18.2150 -17.9106 -17.9106 7.8493 7.8493 9.0517 9.0517 13.2940 13.2940 15.9798 15.9798 17.1828 17.1828 19.1321 19.1321 20.8020 20.8020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0412 0.8816 ( 1472 PWs) bands (ev): -41.8617 -41.8617 -18.8307 -18.8307 -18.1606 -18.1606 -17.8669 -17.8669 7.2417 7.2417 9.4831 9.4831 13.7853 13.7853 15.4551 15.4551 17.6320 17.6320 18.3878 18.3878 20.9839 20.9839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0412-0.3429 ( 1468 PWs) bands (ev): -41.8747 -41.8747 -18.8280 -18.8280 -18.1141 -18.1141 -17.8194 -17.8194 6.7287 6.7287 9.7315 9.7315 14.2403 14.2403 15.2728 15.2728 17.5764 17.5764 17.9376 17.9376 21.2540 21.2540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0412-0.2204 ( 1469 PWs) bands (ev): -41.8882 -41.8882 -18.7747 -18.7747 -18.0867 -18.0867 -17.8049 -17.8049 6.3983 6.3983 9.7771 9.7771 14.3704 14.3704 15.3734 15.3734 17.2727 17.2727 17.7090 17.7090 21.3830 21.3830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0412-0.0980 ( 1469 PWs) bands (ev): -41.8977 -41.8977 -18.7046 -18.7046 -18.0763 -18.0763 -17.8206 -17.8206 6.2386 6.2386 9.7307 9.7307 14.3486 14.3486 15.6032 15.6032 16.6086 16.6086 17.8315 17.8315 21.5681 21.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0412 0.0245 ( 1461 PWs) bands (ev): -41.9001 -41.9001 -18.6816 -18.6816 -18.0753 -18.0753 -17.8286 -17.8286 6.2059 6.2059 9.7116 9.7116 14.3218 14.3218 15.8385 15.8385 16.2405 16.2405 17.8938 17.8938 21.6366 21.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0412 0.1469 ( 1470 PWs) bands (ev): -41.8946 -41.8946 -18.7307 -18.7307 -18.0788 -18.0788 -17.8128 -17.8128 6.2849 6.2849 9.7512 9.7512 14.3679 14.3679 15.4831 15.4831 16.8906 16.8906 17.7684 17.7684 21.4936 21.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1417 0.3367 ( 1471 PWs) bands (ev): -41.8707 -41.8707 -18.8231 -18.8231 -18.1312 -18.1312 -17.8360 -17.8360 6.9331 6.9331 9.5343 9.5343 14.1181 14.1181 15.3657 15.3657 17.4078 17.4078 18.2534 18.2534 21.2314 21.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1417 0.4592 ( 1469 PWs) bands (ev): -41.8612 -41.8612 -18.8230 -18.8230 -18.1691 -18.1691 -17.8764 -17.8764 7.3649 7.3649 9.4024 9.4024 13.6073 13.6073 15.6881 15.6881 17.5511 17.5511 18.5764 18.5764 20.9164 20.9164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1417 0.5816 ( 1468 PWs) bands (ev): -41.8548 -41.8548 -18.7928 -18.7928 -18.2035 -18.2035 -17.9272 -17.9272 7.8788 7.8788 9.0821 9.0821 13.1913 13.1913 16.1376 16.1376 17.2614 17.2614 19.1402 19.1402 20.8050 20.8050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1417 0.7041 ( 1474 PWs) bands (ev): -41.8535 -41.8535 -18.7820 -18.7820 -18.2127 -18.2127 -17.9407 -17.9407 8.0658 8.0658 8.9364 8.9364 13.0926 13.0926 16.3570 16.3570 17.0451 17.0451 19.3334 19.3334 20.8616 20.8616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1417 0.8265 ( 1470 PWs) bands (ev): -41.8575 -41.8575 -18.8089 -18.8089 -18.1878 -18.1878 -17.9037 -17.9037 7.6236 7.6236 9.2573 9.2573 13.3724 13.3724 15.8959 15.8959 17.4662 17.4662 18.8408 18.8408 20.8177 20.8177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1417 0.9490 ( 1469 PWs) bands (ev): -41.8657 -41.8657 -18.8289 -18.8289 -18.1496 -18.1496 -17.8522 -17.8522 7.1303 7.1303 9.4962 9.4962 13.8637 13.8637 15.5175 15.5175 17.5006 17.5006 18.4058 18.4058 21.0654 21.0654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1417-0.2755 ( 1470 PWs) bands (ev): -41.8757 -41.8757 -18.8048 -18.8048 -18.1152 -18.1152 -17.8306 -17.8306 6.7783 6.7783 9.5244 9.5244 14.3623 14.3623 15.2120 15.2120 17.3368 17.3368 18.0581 18.0581 21.3994 21.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1417-0.1531 ( 1466 PWs) bands (ev): -41.8842 -41.8842 -18.7437 -18.7437 -18.0955 -18.0955 -17.8462 -17.8462 6.5890 6.5890 9.4307 9.4307 14.6616 14.6616 15.1098 15.1098 16.9775 16.9775 17.8035 17.8035 21.7529 21.7529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1417-0.0306 ( 1464 PWs) bands (ev): -41.8884 -41.8884 -18.6960 -18.6960 -18.0924 -18.0924 -17.8655 -17.8655 6.5224 6.5224 9.3597 9.3597 14.4990 14.4990 15.7540 15.7540 16.1779 16.1779 17.8597 17.8597 22.0079 22.0079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1417 0.0918 ( 1464 PWs) bands (ev): -41.8870 -41.8870 -18.7139 -18.7139 -18.0926 -18.0926 -17.8581 -17.8581 6.5435 6.5435 9.3854 9.3854 14.5717 14.5717 15.3879 15.3879 16.5957 16.5957 17.8286 17.8286 21.9114 21.9114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1417 0.2143 ( 1467 PWs) bands (ev): -41.8803 -41.8803 -18.7766 -18.7766 -18.1029 -18.1029 -17.8352 -17.8352 6.6652 6.6652 9.4831 9.4831 14.5840 14.5840 15.0740 15.0740 17.2335 17.2335 17.8697 17.8697 21.5739 21.5739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2422 0.4041 ( 1465 PWs) bands (ev): -41.8557 -41.8557 -18.8120 -18.8120 -18.1934 -18.1934 -17.8977 -17.8977 7.6082 7.6082 9.2365 9.2365 13.4616 13.4616 15.7452 15.7452 17.4013 17.4013 18.8455 18.8455 20.8395 20.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2422 0.5265 ( 1472 PWs) bands (ev): -41.8517 -41.8517 -18.8000 -18.8000 -18.2055 -18.2055 -17.9416 -17.9416 7.9899 7.9899 9.0987 9.0987 12.9836 12.9836 16.2218 16.2218 17.5279 17.5279 19.0404 19.0404 20.7060 20.7060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2422 0.6490 ( 1472 PWs) bands (ev): -41.8498 -41.8498 -18.7881 -18.7881 -18.1977 -18.1977 -17.9820 -17.9820 8.3581 8.3581 8.8297 8.8297 12.7541 12.7541 16.6323 16.6323 17.2942 17.2942 19.2319 19.2319 21.0920 21.0920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2422 0.7714 ( 1470 PWs) bands (ev): -41.8506 -41.8506 -18.7938 -18.7938 -18.2030 -18.2030 -17.9620 -17.9620 8.1572 8.1572 8.9884 8.9884 12.8549 12.8549 16.4122 16.4122 17.4527 17.4527 19.1406 19.1406 20.8264 20.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2422 0.8939 ( 1473 PWs) bands (ev): -41.8539 -41.8539 -18.8090 -18.8090 -18.2017 -18.2017 -17.9120 -17.9120 7.7493 7.7493 9.2098 9.2098 13.2502 13.2502 15.9325 15.9325 17.4910 17.4910 18.9160 18.9160 20.7240 20.7240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2422 1.0163 ( 1466 PWs) bands (ev): -41.8588 -41.8588 -18.8084 -18.8084 -18.1747 -18.1747 -17.8885 -17.8885 7.4357 7.4357 9.2049 9.2049 13.7999 13.7999 15.4822 15.4822 17.2835 17.2835 18.6685 18.6685 21.1170 21.1170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2422-0.2082 ( 1465 PWs) bands (ev): -41.8637 -41.8637 -18.7780 -18.7780 -18.1405 -18.1405 -17.9035 -17.9035 7.2566 7.2566 9.0227 9.0227 14.2975 14.2975 15.2001 15.2001 17.2057 17.2057 18.1259 18.1259 21.7616 21.7616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2422-0.0857 ( 1475 PWs) bands (ev): -41.8671 -41.8671 -18.7366 -18.7366 -18.1226 -18.1226 -17.9298 -17.9298 7.1844 7.1844 8.8388 8.8388 14.3737 14.3737 15.5683 15.5683 16.7404 16.7404 17.8150 17.8150 22.4646 22.4646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2422 0.0367 ( 1476 PWs) bands (ev): -41.8677 -41.8677 -18.7269 -18.7269 -18.1209 -18.1209 -17.9354 -17.9354 7.1748 7.1748 8.8017 8.8017 14.3455 14.3455 15.8698 15.8698 16.4094 16.4094 17.8067 17.8067 22.6482 22.6482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2422 0.1592 ( 1469 PWs) bands (ev): -41.8654 -41.8654 -18.7605 -18.7605 -18.1306 -18.1306 -17.9149 -17.9149 7.2176 7.2176 8.9388 8.9388 14.3862 14.3862 15.2509 15.2509 17.1095 17.1095 17.9293 17.9293 22.0545 22.0545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2422 0.2816 ( 1461 PWs) bands (ev): -41.8608 -41.8608 -18.7996 -18.7996 -18.1603 -18.1603 -17.8907 -17.8907 7.3485 7.3485 9.1447 9.1447 14.0215 14.0215 15.3309 15.3309 17.2449 17.2449 18.4779 18.4779 21.3530 21.3530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3428 0.4714 ( 1472 PWs) bands (ev): -41.8439 -41.8439 -18.8063 -18.8063 -18.2372 -18.2372 -17.9500 -17.9500 8.3220 8.3220 8.9701 8.9701 12.6328 12.6328 16.4545 16.4545 17.4737 17.4737 19.3590 19.3590 20.4138 20.4138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3428 0.5939 ( 1475 PWs) bands (ev): -41.8442 -41.8442 -18.8133 -18.8133 -18.2094 -18.2094 -17.9807 -17.9807 8.5535 8.5535 8.8839 8.8839 12.2415 12.2415 16.9694 16.9694 17.5963 17.5963 19.0343 19.0343 21.1169 21.1170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3428 0.7163 ( 1473 PWs) bands (ev): -41.8442 -41.8442 -18.8147 -18.8147 -18.2015 -18.2015 -17.9885 -17.9885 8.6153 8.6153 8.8408 8.8408 12.1850 12.1850 17.0759 17.0759 17.5722 17.5722 18.9818 18.9818 21.4106 21.4106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3428 0.8388 ( 1472 PWs) bands (ev): -41.8440 -41.8440 -18.8084 -18.8084 -18.2312 -18.2312 -17.9578 -17.9578 8.3902 8.3902 8.9591 8.9591 12.4890 12.4890 16.6230 16.6230 17.5423 17.5423 19.2601 19.2601 20.5329 20.5329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3428 0.9612 ( 1467 PWs) bands (ev): -41.8437 -41.8437 -18.8026 -18.8026 -18.2363 -18.2363 -17.9432 -17.9432 8.1800 8.1800 8.9358 8.9358 12.9988 12.9988 16.0889 16.0889 17.3005 17.3005 19.3589 19.3589 20.5561 20.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3428 1.0837 ( 1471 PWs) bands (ev): -41.8434 -41.8434 -18.7959 -18.7959 -18.2053 -18.2053 -17.9609 -17.9609 8.0393 8.0393 8.7427 8.7427 13.4127 13.4127 15.8806 15.8806 17.1734 17.1734 18.8291 18.8291 21.3697 21.3697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3428-0.1408 ( 1479 PWs) bands (ev): -41.8434 -41.8434 -18.7822 -18.7822 -18.1738 -18.1738 -17.9878 -17.9878 8.0006 8.0006 8.4495 8.4495 13.6196 13.6196 16.0904 16.0904 17.1377 17.1377 18.0997 18.0997 22.4411 22.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3428-0.0184 ( 1478 PWs) bands (ev): -41.8434 -41.8434 -18.7717 -18.7717 -18.1656 -18.1656 -17.9977 -17.9977 8.0643 8.0643 8.2190 8.2190 13.6987 13.6987 16.5626 16.5626 16.7666 16.7666 17.7626 17.7626 23.4534 23.4534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3428 0.1041 ( 1482 PWs) bands (ev): -41.8434 -41.8434 -18.7778 -18.7778 -18.1692 -18.1692 -17.9928 -17.9928 8.0121 8.0121 8.3638 8.3638 13.6556 13.6556 16.2107 16.2107 17.0783 17.0783 17.9323 17.9323 22.7907 22.7907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3428 0.2265 ( 1474 PWs) bands (ev): -41.8434 -41.8434 -18.7924 -18.7924 -18.1940 -18.1940 -17.9697 -17.9697 8.0157 8.0157 8.6594 8.6594 13.4922 13.4922 15.9079 15.9079 17.1660 17.1660 18.6091 18.6091 21.6699 21.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3428 0.3490 ( 1470 PWs) bands (ev): -41.8436 -41.8436 -18.8011 -18.8011 -18.2296 -18.2296 -17.9456 -17.9456 8.1289 8.1289 8.8946 8.8946 13.1457 13.1457 15.9766 15.9766 17.2434 17.2434 19.2470 19.2470 20.7578 20.7578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4433 0.5388 ( 1479 PWs) bands (ev): -41.8397 -41.8397 -18.8354 -18.8354 -18.2251 -18.2251 -17.9646 -17.9646 8.6403 8.6403 8.9640 8.9640 11.8902 11.8902 17.1487 17.1487 17.6444 17.6444 18.9629 18.9629 21.1449 21.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4433 0.6612 ( 1472 PWs) bands (ev): -41.8417 -41.8417 -18.8499 -18.8499 -18.2013 -18.2013 -17.9657 -17.9657 8.5535 8.5535 9.1161 9.1161 11.6178 11.6178 17.5809 17.5809 17.6648 17.6648 18.6513 18.6513 22.2758 22.2758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4433 0.7837 ( 1483 PWs) bands (ev): -41.8403 -41.8403 -18.8398 -18.8398 -18.2184 -18.2184 -17.9643 -17.9643 8.6120 8.6120 9.0127 9.0127 11.8033 11.8033 17.2856 17.2856 17.6515 17.6515 18.8604 18.8604 21.3776 21.3776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4433 0.9061 ( 1471 PWs) bands (ev): -41.8362 -41.8362 -18.8167 -18.8167 -18.2479 -18.2479 -17.9736 -17.9736 8.7019 8.7019 8.7985 8.7985 12.3264 12.3264 16.5145 16.5145 17.5980 17.5980 19.5482 19.5482 20.3648 20.3648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4433 1.0286 ( 1473 PWs) bands (ev): -41.8307 -41.8307 -18.8062 -18.8062 -18.2452 -18.2452 -18.0033 -18.0033 8.3229 8.3229 9.0122 9.0122 12.7529 12.7529 16.1224 16.1224 17.5062 17.5062 19.5216 19.5216 20.5870 20.5870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4433 1.1510 ( 1476 PWs) bands (ev): -41.8255 -41.8255 -18.8124 -18.8124 -18.2206 -18.2206 -18.0321 -18.0321 7.9936 7.9936 9.1169 9.1169 12.8216 12.8216 16.5439 16.5440 17.4041 17.4041 18.6844 18.6844 21.8507 21.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4433-0.0735 ( 1477 PWs) bands (ev): -41.8223 -41.8223 -18.8199 -18.8199 -18.2128 -18.2128 -18.0363 -18.0363 7.7991 7.7991 9.0951 9.0951 12.8532 12.8532 17.1403 17.1403 17.3330 17.3330 18.0002 18.0002 23.2779 23.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4433 0.0490 ( 1477 PWs) bands (ev): -41.8220 -41.8220 -18.8207 -18.8207 -18.2130 -18.2130 -18.0356 -18.0356 7.7807 7.7807 9.0886 9.0886 12.8608 12.8608 17.2268 17.2268 17.3266 17.3266 17.9053 17.9053 23.5818 23.5818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4433 0.1714 ( 1485 PWs) bands (ev): -41.8247 -41.8247 -18.8142 -18.8142 -18.2172 -18.2172 -18.0349 -18.0349 7.9420 7.9420 9.1189 9.1189 12.8241 12.8241 16.6723 16.6723 17.3860 17.3860 18.5282 18.5282 22.1237 22.1237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4433 0.2939 ( 1476 PWs) bands (ev): -41.8295 -41.8295 -18.8065 -18.8065 -18.2406 -18.2406 -18.0103 -18.0103 8.2496 8.2496 9.0458 9.0458 12.7876 12.7876 16.1532 16.1532 17.4854 17.4854 19.3519 19.3519 20.8248 20.8248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4433 0.4163 ( 1473 PWs) bands (ev): -41.8351 -41.8351 -18.8129 -18.8129 -18.2506 -18.2506 -17.9781 -17.9781 8.6284 8.6284 8.8422 8.8422 12.4375 12.4375 16.3748 16.3748 17.5821 17.5821 19.7325 19.7325 20.1936 20.1936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4615-0.0673 ( 1479 PWs) bands (ev): -41.8448 -41.8448 -18.8559 -18.8559 -18.1940 -18.1940 -17.9388 -17.9388 8.6183 8.6183 8.8467 8.8467 11.6801 11.6801 17.4581 17.4581 17.7882 17.7882 18.2927 18.2927 22.8250 22.8251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4615 0.0551 ( 1479 PWs) bands (ev): -41.8451 -41.8451 -18.8573 -18.8573 -18.1925 -18.1925 -17.9371 -17.9371 8.6097 8.6097 8.8527 8.8527 11.6612 11.6612 17.4894 17.4894 17.7789 17.7789 18.2930 18.2930 22.9398 22.9399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4615 0.1775 ( 1473 PWs) bands (ev): -41.8396 -41.8396 -18.8346 -18.8346 -18.2156 -18.2156 -17.9674 -17.9674 8.5970 8.5970 8.9073 8.9073 12.0035 12.0035 16.8272 16.8272 17.8918 17.8918 18.5321 18.5321 21.7247 21.7247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4615 0.3000 ( 1464 PWs) bands (ev): -41.8302 -41.8302 -18.8126 -18.8126 -18.2365 -18.2365 -18.0167 -18.0167 8.2746 8.2746 9.2994 9.2994 12.4503 12.4503 16.0853 16.0853 17.8515 17.8515 19.3143 19.3143 20.5920 20.5920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4615 0.4224 ( 1471 PWs) bands (ev): -41.8198 -41.8198 -18.8169 -18.8169 -18.2374 -18.2374 -18.0578 -18.0578 7.9116 7.9116 9.7442 9.7442 12.3938 12.3938 16.3108 16.3108 17.8204 17.8204 19.3479 19.3479 20.4733 20.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4615 0.5449 ( 1480 PWs) bands (ev): -41.8119 -41.8119 -18.8386 -18.8386 -18.2384 -18.2384 -18.0659 -18.0659 7.6442 7.6442 10.0162 10.0162 12.1037 12.1037 17.0974 17.0974 17.9454 17.9454 18.4781 18.4781 21.5111 21.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4615-0.6796 ( 1483 PWs) bands (ev): -41.8087 -41.8087 -18.8508 -18.8508 -18.2430 -18.2430 -18.0603 -18.0603 7.5417 7.5417 10.0716 10.0716 12.0195 12.0195 17.6270 17.6270 17.8539 17.8539 18.1196 18.1196 22.7926 22.7927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4615-0.5571 ( 1481 PWs) bands (ev): -41.8113 -41.8113 -18.8407 -18.8407 -18.2390 -18.2390 -18.0653 -18.0653 7.6258 7.6258 10.0291 10.0291 12.0858 12.0858 17.1660 17.1660 17.9671 17.9671 18.4007 18.4007 21.6332 21.6332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4615-0.4347 ( 1474 PWs) bands (ev): -41.8189 -41.8189 -18.8187 -18.8187 -18.2371 -18.2371 -18.0602 -18.0602 7.8789 7.8789 9.7825 9.7825 12.3622 12.3622 16.3842 16.3842 17.8238 17.8238 19.2592 19.2592 20.5629 20.5629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4615-0.3122 ( 1466 PWs) bands (ev): -41.8291 -41.8291 -18.8117 -18.8117 -18.2374 -18.2374 -18.0217 -18.0217 8.2373 8.2373 9.3453 9.3453 12.4743 12.4743 16.0552 16.0552 17.8453 17.8453 19.3977 19.3977 20.4923 20.4923 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 = 0.4000-0.4615-0.1898 ( 1474 PWs) bands (ev): -41.8388 -41.8388 -18.8318 -18.8318 -18.2183 -18.2183 -17.9718 -17.9718 8.5728 8.5728 8.9371 8.9371 12.0524 12.0524 16.7359 16.7359 17.8930 17.8930 18.5937 18.5937 21.6054 21.6054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3609-0.0000 ( 1470 PWs) bands (ev): -41.8572 -41.8572 -18.8286 -18.8286 -18.1631 -18.1631 -17.9104 -17.9104 8.1377 8.1377 8.7920 8.7920 12.1751 12.1751 17.2239 17.2239 17.7185 17.7185 17.8316 17.8316 24.0799 24.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3609 0.1224 ( 1478 PWs) bands (ev): -41.8531 -41.8531 -18.8194 -18.8194 -18.1749 -18.1749 -17.9327 -17.9327 8.1238 8.1238 8.9231 8.9231 12.2719 12.2719 17.0230 17.0230 17.6722 17.6722 17.8991 17.8991 23.0873 23.0873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3609 0.2449 ( 1460 PWs) bands (ev): -41.8423 -41.8423 -18.8027 -18.8027 -18.2020 -18.2020 -17.9864 -17.9864 8.0372 8.0372 9.2812 9.2812 12.5378 12.5378 16.2905 16.2905 17.5679 17.5679 18.4845 18.4845 21.7617 21.7617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3609 0.3673 ( 1467 PWs) bands (ev): -41.8282 -41.8282 -18.8014 -18.8014 -18.2264 -18.2264 -18.0407 -18.0407 7.8634 7.8634 9.7665 9.7665 12.5552 12.5552 16.0817 16.0817 17.5019 17.5019 19.2009 19.2009 20.5757 20.5757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3609 0.4898 ( 1481 PWs) bands (ev): -41.8154 -41.8154 -18.8228 -18.8228 -18.2405 -18.2405 -18.0701 -18.0701 7.6837 7.6837 10.2304 10.2304 12.0665 12.0665 16.7579 16.7579 17.5983 17.5983 19.5367 19.5367 19.9607 19.9607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3609 0.6122 ( 1489 PWs) bands (ev): -41.8078 -41.8078 -18.8453 -18.8453 -18.2478 -18.2478 -18.0761 -18.0761 7.5772 7.5772 10.5146 10.5146 11.6544 11.6544 17.3067 17.3067 17.9356 17.9356 18.6866 18.6866 21.2574 21.2574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2604 0.0673 ( 1474 PWs) bands (ev): -41.8722 -41.8722 -18.7695 -18.7695 -18.1289 -18.1289 -17.8992 -17.8992 7.3471 7.3471 9.1572 9.1572 12.9220 12.9220 16.6927 16.6927 17.1894 17.1894 17.8151 17.8151 22.9627 22.9627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2604 0.1898 ( 1471 PWs) bands (ev): -41.8628 -41.8628 -18.7731 -18.7731 -18.1543 -18.1543 -17.9293 -17.9293 7.4286 7.4286 9.3606 9.3606 13.0250 13.0250 16.2215 16.2215 17.2828 17.2828 17.9891 17.9891 22.1805 22.1805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2604 0.3122 ( 1469 PWs) bands (ev): -41.8474 -41.8474 -18.7842 -18.7842 -18.1880 -18.1880 -17.9772 -17.9772 7.5430 7.5430 9.6360 9.6360 13.1025 13.1025 15.7865 15.7865 17.1886 17.1886 18.5325 18.5325 21.3424 21.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2604 0.4347 ( 1469 PWs) bands (ev): -41.8311 -41.8311 -18.8029 -18.8029 -18.2165 -18.2165 -18.0246 -18.0246 7.6601 7.6601 9.8318 9.8318 12.7933 12.7933 15.9738 15.9738 17.4163 17.4163 18.9532 18.9532 20.5395 20.5395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2604 0.5571 ( 1480 PWs) bands (ev): -41.8190 -41.8190 -18.8209 -18.8209 -18.2345 -18.2345 -18.0562 -18.0562 7.7612 7.7612 9.8864 9.8864 12.3672 12.3672 16.4745 16.4745 17.7555 17.7555 19.1388 19.1388 20.4190 20.4190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2604 0.6796 ( 1485 PWs) bands (ev): -41.8148 -41.8148 -18.8278 -18.8278 -18.2402 -18.2402 -18.0663 -18.0663 7.8021 7.8021 9.8809 9.8809 12.2092 12.2092 16.7118 16.7118 17.9012 17.9012 18.8650 18.8650 21.3213 21.3213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2604-0.5449 ( 1480 PWs) bands (ev): -41.8199 -41.8199 -18.8194 -18.8194 -18.2332 -18.2332 -18.0540 -18.0540 7.7529 7.7529 9.8858 9.8858 12.4010 12.4010 16.4283 16.4283 17.7293 17.7293 19.1623 19.1623 20.3462 20.3462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2604-0.4224 ( 1469 PWs) bands (ev): -41.8326 -41.8326 -18.8009 -18.8009 -18.2141 -18.2141 -18.0204 -18.0204 7.6486 7.6486 9.8187 9.8187 12.8389 12.8389 15.9293 15.9293 17.3800 17.3800 18.9139 18.9139 20.6128 20.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2604-0.3000 ( 1469 PWs) bands (ev): -41.8491 -41.8491 -18.7827 -18.7827 -18.1848 -18.1848 -17.9722 -17.9722 7.5312 7.5312 9.6098 9.6098 13.1084 13.1084 15.8078 15.8078 17.1859 17.1859 18.4821 18.4821 21.4255 21.4255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2604-0.1775 ( 1472 PWs) bands (ev): -41.8640 -41.8640 -18.7724 -18.7724 -18.1511 -18.1511 -17.9253 -17.9253 7.4182 7.4182 9.3344 9.3344 13.0107 13.0107 16.2762 16.2762 17.2973 17.2973 17.9408 17.9408 22.2651 22.2651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2604-0.0551 ( 1476 PWs) bands (ev): -41.8727 -41.8727 -18.7694 -18.7694 -18.1274 -18.1274 -17.8977 -17.8977 7.3426 7.3426 9.1463 9.1463 12.9175 12.9175 16.7275 16.7275 17.1580 17.1580 17.8245 17.8245 23.0188 23.0188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1599 0.1347 ( 1466 PWs) bands (ev): -41.8840 -41.8840 -18.7340 -18.7340 -18.1021 -18.1021 -17.8750 -17.8750 6.7421 6.7421 9.5771 9.5771 13.6564 13.6564 15.9038 15.9038 17.0842 17.0842 17.7553 17.7553 22.0165 22.0165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1599 0.2571 ( 1468 PWs) bands (ev): -41.8702 -41.8702 -18.7722 -18.7722 -18.1320 -18.1320 -17.8945 -17.8945 6.9436 6.9436 9.7139 9.7139 13.8181 13.8181 15.3481 15.3481 17.2954 17.2954 17.9480 17.9480 21.5748 21.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1599 0.3796 ( 1465 PWs) bands (ev): -41.8529 -41.8529 -18.8040 -18.8040 -18.1656 -18.1656 -17.9379 -17.9379 7.2715 7.2715 9.7105 9.7105 13.7393 13.7393 15.1242 15.1242 17.4760 17.4760 18.3236 18.3236 21.0846 21.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1599 0.5020 ( 1464 PWs) bands (ev): -41.8377 -41.8377 -18.8134 -18.8134 -18.2039 -18.2039 -17.9852 -17.9852 7.7058 7.7058 9.4678 9.4678 13.2118 13.2118 15.5934 15.5934 17.6952 17.6952 18.7469 18.7469 20.6685 20.6685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1599 0.6245 ( 1467 PWs) bands (ev): -41.8292 -41.8292 -18.8089 -18.8089 -18.2344 -18.2344 -18.0116 -18.0116 8.1199 8.1199 9.1273 9.1273 12.8423 12.8423 16.1461 16.1461 17.5034 17.5034 19.1631 19.1631 20.9317 20.9317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1599 0.7469 ( 1468 PWs) bands (ev): -41.8302 -41.8302 -18.8098 -18.8098 -18.2303 -18.2303 -18.0086 -18.0086 8.0553 8.0553 9.1844 9.1844 12.8865 12.8865 16.0623 16.0623 17.5473 17.5473 19.1288 19.1288 20.8151 20.8151 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 = 0.4000-0.1599-0.4775 ( 1459 PWs) bands (ev): -41.8403 -41.8403 -18.8133 -18.8133 -18.1961 -18.1961 -17.9768 -17.9768 7.6135 7.6135 9.5328 9.5328 13.3200 13.3200 15.4722 15.4722 17.6914 17.6914 18.6303 18.6303 20.7244 20.7244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1599-0.3551 ( 1464 PWs) bands (ev): -41.8564 -41.8564 -18.7992 -18.7992 -18.1585 -18.1585 -17.9280 -17.9280 7.1961 7.1961 9.7301 9.7301 13.8064 13.8064 15.1029 15.1029 17.4133 17.4133 18.2627 18.2627 21.1846 21.1846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1599-0.2327 ( 1465 PWs) bands (ev): -41.8734 -41.8734 -18.7642 -18.7642 -18.1256 -18.1256 -17.8885 -17.8885 6.8931 6.8931 9.6916 9.6916 13.7844 13.7844 15.4572 15.4572 17.2897 17.2897 17.8628 17.8628 21.6686 21.6686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1599-0.1102 ( 1470 PWs) bands (ev): -41.8859 -41.8859 -18.7279 -18.7279 -18.0972 -18.0972 -17.8738 -17.8738 6.7170 6.7170 9.5505 9.5505 13.6347 13.6347 16.0091 16.0091 16.9800 16.9800 17.7856 17.7856 22.0902 22.0902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1599 0.0122 ( 1477 PWs) bands (ev): -41.8899 -41.8899 -18.7147 -18.7147 -18.0859 -18.0859 -17.8729 -17.8729 6.6667 6.6667 9.4905 9.4905 13.5939 13.5939 16.3975 16.3975 16.5622 16.5622 17.8840 17.8840 22.2616 22.2616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0594 0.2020 ( 1466 PWs) bands (ev): -41.8881 -41.8881 -18.7553 -18.7553 -18.0898 -18.0898 -17.8283 -17.8283 6.4418 6.4418 9.8235 9.8235 14.2216 14.2216 15.3818 15.3818 17.2255 17.2255 17.6655 17.6655 21.5079 21.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0594 0.3245 ( 1471 PWs) bands (ev): -41.8727 -41.8727 -18.8104 -18.8104 -18.1175 -18.1175 -17.8481 -17.8481 6.7601 6.7601 9.8013 9.8013 14.5197 14.5197 14.7623 14.7623 17.6109 17.6109 17.8016 17.8016 21.3012 21.3012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0594 0.4469 ( 1467 PWs) bands (ev): -41.8568 -41.8568 -18.8270 -18.8270 -18.1609 -18.1609 -17.8956 -17.8956 7.2599 7.2599 9.5506 9.5506 13.9394 13.9394 15.0796 15.0796 17.7558 17.7558 18.2321 18.2321 20.9935 20.9935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0594 0.5694 ( 1470 PWs) bands (ev): -41.8455 -41.8455 -18.8078 -18.8078 -18.2158 -18.2158 -17.9375 -17.9375 7.9057 7.9057 9.0598 9.0598 13.3027 13.3027 15.7590 15.7590 17.3759 17.3759 19.0260 19.0260 20.8039 20.8039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0594 0.6918 ( 1472 PWs) bands (ev): -41.8423 -41.8423 -18.7957 -18.7957 -18.2382 -18.2382 -17.9494 -17.9494 8.3805 8.3805 8.6280 8.6280 13.1123 13.1123 16.1218 16.1219 17.0826 17.0826 19.3183 19.3183 20.8959 20.8959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0594 0.8143 ( 1468 PWs) bands (ev): -41.8481 -41.8481 -18.8152 -18.8152 -18.1999 -18.1999 -17.9276 -17.9276 7.7016 7.7016 9.2282 9.2282 13.4573 13.4573 15.5509 15.5509 17.5220 17.5220 18.7989 18.7989 20.8189 20.8189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0594-0.4102 ( 1466 PWs) bands (ev): -41.8613 -41.8613 -18.8268 -18.8268 -18.1459 -18.1459 -17.8802 -17.8802 7.0918 7.0918 9.6532 9.6532 14.1754 14.1754 14.9008 14.9008 17.7766 17.7766 18.0409 18.0409 21.0927 21.0927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9274 0.9274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0594-0.2878 ( 1470 PWs) bands (ev): -41.8776 -41.8776 -18.7969 -18.7969 -18.1078 -18.1078 -17.8384 -17.8384 6.6456 6.6456 9.8275 9.8275 14.4164 14.4164 14.9653 14.9653 17.5363 17.5363 17.7098 17.7098 21.3710 21.3710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1005 0.1005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0594-0.1653 ( 1473 PWs) bands (ev): -41.8919 -41.8919 -18.7360 -18.7360 -18.0837 -18.0837 -17.8290 -17.8290 6.3800 6.3800 9.8048 9.8048 14.1645 14.1645 15.5301 15.5301 17.0371 17.0371 17.7149 17.7149 21.5633 21.5633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0594-0.0429 ( 1471 PWs) bands (ev): -41.8997 -41.8997 -18.6890 -18.6890 -18.0704 -18.0704 -17.8391 -17.8391 6.2695 6.2695 9.7434 9.7434 14.0656 14.0656 15.9761 15.9761 16.4183 16.4183 17.8886 17.8886 21.7031 21.7031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0594 0.0796 ( 1470 PWs) bands (ev): -41.8983 -41.8983 -18.6984 -18.6984 -18.0730 -18.0730 -17.8362 -17.8362 6.2884 6.2884 9.7568 9.7568 14.0822 14.0822 15.8450 15.8450 16.5893 16.5893 17.8499 17.8499 21.6740 21.6740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0515-0.3367 ( 1464 PWs) bands (ev): -41.8706 -41.8706 -18.8554 -18.8554 -18.1190 -18.1190 -17.8133 -17.8133 6.7960 6.7960 9.7251 9.7251 14.2548 14.2548 15.2670 15.2670 17.6317 17.6317 18.1002 18.1002 21.1733 21.1733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0515-0.2143 ( 1470 PWs) bands (ev): -41.8707 -41.8707 -18.8281 -18.8281 -18.1296 -18.1296 -17.8322 -17.8322 6.9110 6.9110 9.5643 9.5643 14.1419 14.1419 15.3430 15.3430 17.4540 17.4540 18.2210 18.2210 21.2174 21.2174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0515-0.0918 ( 1468 PWs) bands (ev): -41.8708 -41.8708 -18.7725 -18.7725 -18.1557 -18.1557 -17.8656 -17.8656 7.1606 7.1606 9.2385 9.2385 13.8790 13.8790 15.7377 15.7377 16.8376 16.8376 18.5860 18.5860 21.4420 21.4420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0515 0.0306 ( 1462 PWs) bands (ev): -41.8709 -41.8709 -18.7549 -18.7549 -18.1653 -18.1653 -17.8746 -17.8746 7.2458 7.2458 9.1333 9.1333 13.7996 13.7996 16.0296 16.0296 16.4889 16.4889 18.6961 18.6961 21.5565 21.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0515 0.1531 ( 1469 PWs) bands (ev): -41.8708 -41.8708 -18.8001 -18.8001 -18.1419 -18.1419 -17.8498 -17.8498 7.0332 7.0332 9.4012 9.4012 14.0098 14.0098 15.4957 15.4957 17.1818 17.1818 18.4035 18.4035 21.3077 21.3077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0515 0.2755 ( 1466 PWs) bands (ev): -41.8706 -41.8706 -18.8482 -18.8482 -18.1217 -18.1217 -17.8185 -17.8185 6.8261 6.8261 9.6822 9.6822 14.2279 14.2279 15.2792 15.2792 17.5999 17.5999 18.1186 18.1186 21.1799 21.1799 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0491-0.2694 ( 1469 PWs) bands (ev): -41.8679 -41.8679 -18.8357 -18.8357 -18.1348 -18.1348 -17.8413 -17.8413 6.9647 6.9647 9.6352 9.6352 14.0518 14.0518 15.3100 15.3100 17.6669 17.6669 18.1086 18.1086 21.1352 21.1352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0491-0.1469 ( 1475 PWs) bands (ev): -41.8708 -41.8708 -18.7903 -18.7903 -18.1448 -18.1448 -17.8664 -17.8664 7.1214 7.1214 9.4064 9.4064 13.7149 13.7149 15.7517 15.7517 17.2528 17.2528 18.3832 18.3832 21.3276 21.3276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0491-0.0245 ( 1469 PWs) bands (ev): -41.8722 -41.8722 -18.7544 -18.7544 -18.1527 -18.1527 -17.8905 -17.8905 7.2809 7.2809 9.1891 9.1891 13.5415 13.5415 16.2741 16.2741 16.6118 16.6118 18.6692 18.6692 21.6140 21.6140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0491 0.0980 ( 1472 PWs) bands (ev): -41.8716 -41.8716 -18.7715 -18.7715 -18.1489 -18.1489 -17.8789 -17.8789 7.2016 7.2016 9.2953 9.2953 13.6192 13.6192 15.9498 15.9498 16.9957 16.9957 18.5331 18.5331 21.4562 21.4562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0491 0.2204 ( 1472 PWs) bands (ev): -41.8692 -41.8692 -18.8201 -18.8201 -18.1383 -18.1383 -17.8485 -17.8485 7.0105 7.0105 9.5665 9.5665 13.9042 13.9042 15.4855 15.4855 17.5598 17.5598 18.1718 18.1718 21.1869 21.1869 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 =-0.5000 0.0491 0.3429 ( 1463 PWs) bands (ev): -41.8658 -41.8658 -18.8462 -18.8462 -18.1325 -18.1325 -17.8419 -17.8419 6.9596 6.9596 9.6423 9.6423 14.2992 14.2992 15.0193 15.0193 17.7247 17.7247 18.1022 18.1022 21.1091 21.1091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0491-0.8816 ( 1463 PWs) bands (ev): -41.8627 -41.8627 -18.8248 -18.8248 -18.1425 -18.1425 -17.8698 -17.8698 7.1375 7.1375 9.3832 9.3832 14.3741 14.3741 14.9029 14.9029 17.6179 17.6179 18.1924 18.1924 21.2159 21.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9163 0.9163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0491-0.7592 ( 1469 PWs) bands (ev): -41.8607 -41.8607 -18.7785 -18.7785 -18.1694 -18.1694 -17.9017 -17.9017 7.4635 7.4635 8.9590 8.9590 13.9210 13.9210 15.6014 15.6014 16.9256 16.9256 18.5560 18.5560 21.5954 21.5954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0491-0.6367 ( 1469 PWs) bands (ev): -41.8604 -41.8604 -18.7664 -18.7664 -18.1777 -18.1777 -17.9080 -17.9080 7.5630 7.5630 8.8393 8.8393 13.8307 13.8307 15.8973 15.8973 16.6182 16.6182 18.6374 18.6374 21.7480 21.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0491-0.5143 ( 1462 PWs) bands (ev): -41.8618 -41.8618 -18.8063 -18.8063 -18.1523 -18.1523 -17.8843 -17.8843 7.2621 7.2621 9.2145 9.2145 14.1678 14.1678 15.1572 15.1572 17.3823 17.3823 18.3447 18.3447 21.3374 21.3374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0491-0.3918 ( 1461 PWs) bands (ev): -41.8645 -41.8645 -18.8432 -18.8432 -18.1340 -18.1340 -17.8499 -17.8499 7.0036 7.0036 9.5758 9.5758 14.4672 14.4672 14.8208 14.8208 17.7529 17.7529 18.0907 18.0907 21.1244 21.1244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1496-0.2020 ( 1468 PWs) bands (ev): -41.8608 -41.8608 -18.8027 -18.8027 -18.1688 -18.1688 -17.9000 -17.9000 7.4303 7.4303 9.3691 9.3691 13.3608 13.3608 15.7945 15.7945 17.7454 17.7454 18.1905 18.1905 21.1966 21.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1496-0.0796 ( 1476 PWs) bands (ev): -41.8648 -41.8648 -18.7781 -18.7781 -18.1559 -18.1559 -17.9194 -17.9194 7.5898 7.5898 9.1078 9.1078 13.0958 13.0958 16.3707 16.3707 17.2251 17.2251 18.4688 18.4688 21.7405 21.7405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1496 0.0429 ( 1479 PWs) bands (ev): -41.8654 -41.8654 -18.7740 -18.7740 -18.1525 -18.1525 -17.9243 -17.9243 7.6251 7.6251 9.0544 9.0544 13.0594 13.0594 16.5480 16.5480 17.0312 17.0312 18.5347 18.5347 21.8977 21.8977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1496 0.1653 ( 1473 PWs) bands (ev): -41.8623 -41.8623 -18.7944 -18.7944 -18.1657 -18.1657 -17.9046 -17.9046 7.4751 7.4751 9.2918 9.2918 13.2603 13.2603 15.9656 15.9656 17.6436 17.6436 18.2413 18.2413 21.3337 21.3337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1496 0.2878 ( 1466 PWs) bands (ev): -41.8566 -41.8566 -18.8195 -18.8195 -18.1714 -18.1714 -17.8996 -17.8996 7.3726 7.3726 9.4769 9.4769 13.6370 13.6370 15.4017 15.4017 17.7103 17.7103 18.3293 18.3293 20.9863 20.9863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1496 0.4102 ( 1463 PWs) bands (ev): -41.8502 -41.8502 -18.8240 -18.8240 -18.1702 -18.1702 -17.9259 -17.9259 7.4536 7.4536 9.3511 9.3511 13.9086 13.9086 15.0724 15.0724 17.8483 17.8483 18.2935 18.2935 20.9529 20.9529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1496-0.8143 ( 1471 PWs) bands (ev): -41.8451 -41.8451 -18.8036 -18.8036 -18.1792 -18.1792 -17.9612 -17.9612 7.7447 7.7447 8.9246 8.9246 13.6880 13.6880 15.4919 15.4919 17.6748 17.6748 18.2749 18.2749 21.3896 21.3896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1496-0.6918 ( 1477 PWs) bands (ev): -41.8429 -41.8429 -18.7850 -18.7850 -18.1924 -18.1924 -17.9772 -17.9772 8.1975 8.1975 8.3890 8.3890 13.4879 13.4879 16.2078 16.2078 16.8823 16.8823 18.5114 18.5114 22.1360 22.1360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1496-0.5694 ( 1470 PWs) bands (ev): -41.8441 -41.8441 -18.7960 -18.7960 -18.1841 -18.1841 -17.9686 -17.9686 7.8685 7.8685 8.7647 8.7647 13.6021 13.6021 15.7128 15.7128 17.4208 17.4208 18.3813 18.3813 21.6255 21.6255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1496-0.4469 ( 1464 PWs) bands (ev): -41.8484 -41.8484 -18.8198 -18.8198 -18.1713 -18.1713 -17.9371 -17.9371 7.5195 7.5195 9.2477 9.2477 13.8826 13.8826 15.1220 15.1220 17.9658 17.9658 18.1628 18.1628 21.0248 21.0248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1496-0.3245 ( 1467 PWs) bands (ev): -41.8546 -41.8546 -18.8238 -18.8238 -18.1710 -18.1710 -17.9046 -17.9046 7.3749 7.3749 9.4768 9.4768 13.7543 13.7543 15.2512 15.2512 17.7035 17.7035 18.3790 18.3790 20.9402 20.9402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2501-0.1347 ( 1476 PWs) bands (ev): -41.8520 -41.8520 -18.8101 -18.8101 -18.1890 -18.1890 -17.9399 -17.9399 8.0903 8.0903 8.9939 8.9939 12.5036 12.5036 16.6267 16.6267 17.7946 17.7946 18.2767 18.2767 21.6818 21.6818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2501-0.0122 ( 1480 PWs) bands (ev): -41.8550 -41.8550 -18.8136 -18.8136 -18.1696 -18.1696 -17.9398 -17.9398 8.2201 8.2201 8.7936 8.7936 12.3502 12.3502 17.1891 17.1891 17.3045 17.3045 18.3976 18.3976 22.5419 22.5419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2501 0.1102 ( 1475 PWs) bands (ev): -41.8529 -41.8529 -18.8111 -18.8111 -18.1835 -18.1835 -17.9393 -17.9393 8.1240 8.1240 8.9389 8.9389 12.4528 12.4528 16.7439 16.7439 17.7301 17.7301 18.2846 18.2846 21.8745 21.8745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2501 0.2327 ( 1471 PWs) bands (ev): -41.8465 -41.8465 -18.8073 -18.8073 -18.2091 -18.2091 -17.9504 -17.9504 7.9657 7.9657 9.2084 9.2084 12.7805 12.7805 16.1348 16.1348 17.6828 17.6828 18.6184 18.6184 21.0537 21.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2501 0.3551 ( 1467 PWs) bands (ev): -41.8378 -41.8378 -18.8099 -18.8099 -18.2157 -18.2157 -17.9826 -17.9826 7.8643 7.8643 9.3582 9.3582 13.0598 13.0598 15.7521 15.7521 17.5852 17.5852 18.9948 18.9948 20.6288 20.6288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2501 0.4775 ( 1471 PWs) bands (ev): -41.8296 -41.8296 -18.8150 -18.8150 -18.2107 -18.2107 -18.0180 -18.0180 7.8379 7.8379 9.3056 9.3056 12.9921 12.9921 15.9842 15.9842 17.8769 17.8769 18.5766 18.5766 20.9189 20.9189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2501-0.7469 ( 1479 PWs) bands (ev): -41.8245 -41.8245 -18.8168 -18.8168 -18.2135 -18.2135 -18.0341 -18.0341 7.8655 7.8655 9.1526 9.1526 12.8572 12.8572 16.5691 16.5691 17.7086 17.7086 18.2462 18.2462 21.9562 21.9562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2501-0.6245 ( 1482 PWs) bands (ev): -41.8240 -41.8240 -18.8168 -18.8168 -18.2144 -18.2144 -18.0350 -18.0350 7.8710 7.8710 9.1316 9.1316 12.8432 12.8432 16.6998 16.6998 17.5482 17.5482 18.2817 18.2817 22.2147 22.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2501-0.5020 ( 1473 PWs) bands (ev): -41.8283 -41.8283 -18.8157 -18.8157 -18.2105 -18.2105 -18.0231 -18.0231 7.8409 7.8409 9.2759 9.2759 12.9599 12.9599 16.0826 16.0826 17.9584 17.9584 18.4206 18.4206 21.0722 21.0722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2501-0.3796 ( 1465 PWs) bands (ev): -41.8360 -41.8360 -18.8110 -18.8110 -18.2148 -18.2148 -17.9903 -17.9903 7.8529 7.8529 9.3639 9.3639 13.0712 13.0712 15.7520 15.7520 17.6149 17.6149 18.9801 18.9801 20.6195 20.6195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2501-0.2571 ( 1470 PWs) bands (ev): -41.8448 -41.8448 -18.8073 -18.8073 -18.2123 -18.2123 -17.9553 -17.9553 7.9399 7.9399 9.2525 9.2525 12.8556 12.8556 16.0202 16.0202 17.6361 17.6361 18.7303 18.7303 20.9328 20.9328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3506-0.0673 ( 1479 PWs) bands (ev): -41.8448 -41.8448 -18.8559 -18.8559 -18.1940 -18.1940 -17.9388 -17.9388 8.6183 8.6183 8.8467 8.8467 11.6801 11.6801 17.4581 17.4581 17.7882 17.7882 18.2927 18.2927 22.8250 22.8250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3506 0.0551 ( 1479 PWs) bands (ev): -41.8451 -41.8451 -18.8573 -18.8573 -18.1925 -18.1925 -17.9371 -17.9371 8.6097 8.6097 8.8527 8.8527 11.6612 11.6612 17.4894 17.4894 17.7789 17.7789 18.2930 18.2930 22.9399 22.9399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3506 0.1775 ( 1473 PWs) bands (ev): -41.8396 -41.8396 -18.8346 -18.8346 -18.2156 -18.2156 -17.9674 -17.9674 8.5970 8.5970 8.9073 8.9073 12.0035 12.0035 16.8272 16.8272 17.8918 17.8918 18.5321 18.5321 21.7247 21.7247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3506 0.3000 ( 1464 PWs) bands (ev): -41.8302 -41.8302 -18.8126 -18.8126 -18.2365 -18.2365 -18.0167 -18.0167 8.2746 8.2746 9.2994 9.2994 12.4503 12.4503 16.0853 16.0853 17.8515 17.8515 19.3143 19.3143 20.5920 20.5920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3506 0.4224 ( 1471 PWs) bands (ev): -41.8198 -41.8198 -18.8169 -18.8169 -18.2374 -18.2374 -18.0578 -18.0578 7.9116 7.9116 9.7442 9.7442 12.3938 12.3938 16.3108 16.3108 17.8204 17.8204 19.3479 19.3479 20.4733 20.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3506 0.5449 ( 1480 PWs) bands (ev): -41.8119 -41.8119 -18.8386 -18.8386 -18.2384 -18.2384 -18.0659 -18.0659 7.6442 7.6442 10.0162 10.0162 12.1037 12.1037 17.0974 17.0974 17.9454 17.9454 18.4781 18.4781 21.5111 21.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3506-0.6796 ( 1483 PWs) bands (ev): -41.8087 -41.8087 -18.8508 -18.8508 -18.2430 -18.2430 -18.0603 -18.0603 7.5417 7.5417 10.0716 10.0716 12.0195 12.0195 17.6270 17.6270 17.8539 17.8539 18.1196 18.1196 22.7926 22.7926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3506-0.5571 ( 1481 PWs) bands (ev): -41.8113 -41.8113 -18.8407 -18.8407 -18.2390 -18.2390 -18.0653 -18.0653 7.6258 7.6258 10.0291 10.0291 12.0858 12.0858 17.1660 17.1660 17.9671 17.9671 18.4007 18.4007 21.6332 21.6332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3506-0.4347 ( 1474 PWs) bands (ev): -41.8189 -41.8189 -18.8187 -18.8187 -18.2371 -18.2371 -18.0602 -18.0602 7.8789 7.8789 9.7825 9.7825 12.3622 12.3622 16.3842 16.3842 17.8238 17.8238 19.2592 19.2592 20.5629 20.5629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3506-0.3122 ( 1466 PWs) bands (ev): -41.8291 -41.8291 -18.8117 -18.8117 -18.2374 -18.2374 -18.0217 -18.0217 8.2373 8.2373 9.3453 9.3453 12.4743 12.4743 16.0552 16.0552 17.8453 17.8453 19.3977 19.3977 20.4923 20.4923 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 =-0.5000 0.3506-0.1898 ( 1474 PWs) bands (ev): -41.8388 -41.8388 -18.8318 -18.8318 -18.2183 -18.2183 -17.9718 -17.9718 8.5728 8.5728 8.9371 8.9371 12.0524 12.0524 16.7359 16.7359 17.8930 17.8930 18.5937 18.5937 21.6054 21.6054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5541-0.6735 ( 1480 PWs) bands (ev): -41.8420 -41.8420 -18.8810 -18.8810 -18.1964 -18.1964 -17.9291 -17.9291 8.5141 8.5141 9.2142 9.2142 11.2461 11.2461 17.6589 17.6589 17.9159 17.9159 18.3412 18.3412 23.3810 23.3810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5541-0.5510 ( 1478 PWs) bands (ev): -41.8389 -41.8389 -18.8641 -18.8641 -18.2081 -18.2081 -17.9527 -17.9527 8.6680 8.6680 9.0365 9.0365 11.4950 11.4950 17.3696 17.3696 17.9751 17.9751 18.3199 18.3199 22.8905 22.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5541-0.4286 ( 1464 PWs) bands (ev): -41.8305 -41.8305 -18.8298 -18.8298 -18.2309 -18.2309 -18.0099 -18.0099 8.6001 8.6001 9.0993 9.0993 12.0669 12.0669 16.3395 16.3395 18.2620 18.2620 18.8200 18.8200 21.2497 21.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5541-0.3061 ( 1472 PWs) bands (ev): -41.8196 -41.8196 -18.8160 -18.8160 -18.2410 -18.2410 -18.0657 -18.0657 8.0966 8.0966 9.7112 9.7112 12.2822 12.2822 16.0589 16.0589 18.1869 18.1869 19.8567 19.8567 19.9901 19.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5541-0.1837 ( 1486 PWs) bands (ev): -41.8097 -41.8097 -18.8368 -18.8368 -18.2440 -18.2440 -18.0822 -18.0822 7.6813 7.6813 10.3436 10.3436 11.8068 11.8068 16.9431 16.9431 18.1172 18.1172 18.7755 18.7755 21.3124 21.3124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5541-0.0612 ( 1482 PWs) bands (ev): -41.8039 -41.8039 -18.8621 -18.8621 -18.2532 -18.2532 -18.0684 -18.0684 7.4509 7.4509 10.7675 10.7675 11.3786 11.3786 17.8487 17.8487 18.0743 18.0743 18.1528 18.1528 22.5887 22.5887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 14.9355 ev ! total energy = -117.79354065 Ry Harris-Foulkes estimate = -117.79354065 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -33.98087619 Ry hartree contribution = 22.57414273 Ry xc contribution = -16.07635898 Ry ewald contribution = -90.31041255 Ry smearing contrib. (-TS) = -0.00003566 Ry convergence has been achieved in 6 iterations Writing output data file TiH2.save init_run : 2.69s CPU 2.91s WALL ( 1 calls) electrons : 72.92s CPU 76.00s WALL ( 1 calls) Called by init_run: wfcinit : 2.56s CPU 2.68s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 67.43s CPU 70.30s WALL ( 6 calls) sum_band : 5.40s CPU 5.57s WALL ( 6 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 : 0.06s CPU 0.06s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 6916 calls) cegterg : 65.81s CPU 67.91s WALL ( 3192 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.04s WALL ( 3192 calls) addusdens : 0.00s CPU 0.00s WALL ( 6 calls) Called by *egterg: h_psi : 35.04s CPU 36.47s WALL ( 14184 calls) s_psi : 0.22s CPU 0.25s WALL ( 14184 calls) g_psi : 0.08s CPU 0.08s WALL ( 10460 calls) cdiaghg : 27.18s CPU 27.65s WALL ( 13652 calls) cegterg:over : 1.83s CPU 1.91s WALL ( 10460 calls) cegterg:upda : 1.47s CPU 1.52s WALL ( 10460 calls) cegterg:last : 0.69s CPU 0.75s WALL ( 3724 calls) cdiaghg:chol : 1.46s CPU 1.53s WALL ( 13652 calls) cdiaghg:inve : 0.34s CPU 0.32s WALL ( 13652 calls) cdiaghg:para : 2.04s CPU 1.98s WALL ( 27304 calls) Called by h_psi: h_psi:vloc : 32.49s CPU 33.75s WALL ( 14184 calls) h_psi:vnl : 2.49s CPU 2.66s WALL ( 14184 calls) add_vuspsi : 1.28s CPU 1.40s WALL ( 14184 calls) General routines calbec : 1.51s CPU 1.55s WALL ( 17376 calls) fft : 0.01s CPU 0.01s WALL ( 128 calls) fftw : 35.44s CPU 36.79s WALL ( 1068496 calls) Parallel routines fft_scatter : 22.69s CPU 23.31s WALL ( 1068624 calls) PWSCF : 1m22.77s CPU 1m33.74s WALL This run was terminated on: 19:11:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=