Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:22:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 11 4 673 146 37 Max 32 12 5 677 159 41 Sum 1139 415 169 24307 5473 1409 bravais-lattice index = 14 lattice parameter (alat) = 4.1757 a.u. unit-cell volume = 56.0471 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 4.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 4.175659 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Be 4.00 9.01220 Be( 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= 744 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0003644 k( 2) = ( 0.0000000 0.0000000 0.0874818), wk = 0.0007289 k( 3) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0007289 k( 4) = ( 0.0000000 0.0000000 0.2624453), wk = 0.0007289 k( 5) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0007289 k( 6) = ( 0.0000000 0.0000000 0.4374089), wk = 0.0007289 k( 7) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0007289 k( 8) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0003644 k( 9) = ( 0.0000000 0.0757614 0.0437409), wk = 0.0014577 k( 10) = ( 0.0000000 0.0757614 0.1312227), wk = 0.0014577 k( 11) = ( 0.0000000 0.0757614 0.2187044), wk = 0.0014577 k( 12) = ( 0.0000000 0.0757614 0.3061862), wk = 0.0014577 k( 13) = ( 0.0000000 0.0757614 0.3936680), wk = 0.0014577 k( 14) = ( 0.0000000 0.0757614 0.4811498), wk = 0.0014577 k( 15) = ( 0.0000000 0.0757614 0.5686315), wk = 0.0014577 k( 16) = ( 0.0000000 0.1515229 0.0874818), wk = 0.0014577 k( 17) = ( 0.0000000 0.1515229 0.1749636), wk = 0.0014577 k( 18) = ( 0.0000000 0.1515229 0.2624453), wk = 0.0014577 k( 19) = ( 0.0000000 0.1515229 0.3499271), wk = 0.0014577 k( 20) = ( 0.0000000 0.1515229 0.4374089), wk = 0.0014577 k( 21) = ( 0.0000000 0.1515229 0.5248907), wk = 0.0014577 k( 22) = ( 0.0000000 0.1515229 0.6123724), wk = 0.0007289 k( 23) = ( 0.0000000 0.1515229 -0.0000000), wk = 0.0007289 k( 24) = ( 0.0000000 0.2272843 0.1312227), wk = 0.0014577 k( 25) = ( 0.0000000 0.2272843 0.2187044), wk = 0.0014577 k( 26) = ( 0.0000000 0.2272843 0.3061862), wk = 0.0014577 k( 27) = ( 0.0000000 0.2272843 0.3936680), wk = 0.0014577 k( 28) = ( 0.0000000 0.2272843 0.4811498), wk = 0.0014577 k( 29) = ( 0.0000000 0.2272843 0.5686315), wk = 0.0014577 k( 30) = ( 0.0000000 0.2272843 -0.0437409), wk = 0.0014577 k( 31) = ( 0.0000000 0.3030458 0.1749636), wk = 0.0014577 k( 32) = ( 0.0000000 0.3030458 0.2624453), wk = 0.0014577 k( 33) = ( 0.0000000 0.3030458 0.3499271), wk = 0.0014577 k( 34) = ( 0.0000000 0.3030458 0.4374089), wk = 0.0014577 k( 35) = ( 0.0000000 0.3030458 0.5248907), wk = 0.0014577 k( 36) = ( 0.0000000 0.3030458 0.6123724), wk = 0.0007289 k( 37) = ( 0.0000000 0.3030458 -0.0874818), wk = 0.0014577 k( 38) = ( 0.0000000 0.3030458 -0.0000000), wk = 0.0007289 k( 39) = ( 0.0000000 0.3788072 0.2187044), wk = 0.0014577 k( 40) = ( 0.0000000 0.3788072 0.3061862), wk = 0.0014577 k( 41) = ( 0.0000000 0.3788072 0.3936680), wk = 0.0014577 k( 42) = ( 0.0000000 0.3788072 0.4811498), wk = 0.0014577 k( 43) = ( 0.0000000 0.3788072 0.5686315), wk = 0.0014577 k( 44) = ( 0.0000000 0.3788072 -0.1312227), wk = 0.0014577 k( 45) = ( 0.0000000 0.3788072 -0.0437409), wk = 0.0014577 k( 46) = ( 0.0000000 0.4545686 0.2624453), wk = 0.0014577 k( 47) = ( 0.0000000 0.4545686 0.3499271), wk = 0.0014577 k( 48) = ( 0.0000000 0.4545686 0.4374089), wk = 0.0014577 k( 49) = ( 0.0000000 0.4545686 0.5248907), wk = 0.0014577 k( 50) = ( 0.0000000 0.4545686 0.6123724), wk = 0.0007289 k( 51) = ( 0.0000000 0.4545686 -0.1749636), wk = 0.0014577 k( 52) = ( 0.0000000 0.4545686 -0.0874818), wk = 0.0014577 k( 53) = ( 0.0000000 0.4545686 -0.0000000), wk = 0.0007289 k( 54) = ( 0.0000000 -0.5303301 -0.3061862), wk = 0.0007289 k( 55) = ( 0.0000000 -0.5303301 -0.2187044), wk = 0.0014577 k( 56) = ( 0.0000000 -0.5303301 -0.1312227), wk = 0.0014577 k( 57) = ( 0.0000000 -0.5303301 -0.0437409), wk = 0.0014577 k( 58) = ( 0.0714286 0.0252538 0.0437409), wk = 0.0014577 k( 59) = ( 0.0714286 0.0252538 0.1312227), wk = 0.0014577 k( 60) = ( 0.0714286 0.0252538 0.2187044), wk = 0.0014577 k( 61) = ( 0.0714286 0.0252538 0.3061862), wk = 0.0014577 k( 62) = ( 0.0714286 0.0252538 0.3936680), wk = 0.0014577 k( 63) = ( 0.0714286 0.0252538 0.4811498), wk = 0.0014577 k( 64) = ( 0.0714286 0.0252538 0.5686315), wk = 0.0014577 k( 65) = ( 0.0714286 0.1010153 0.0874818), wk = 0.0014577 k( 66) = ( 0.0714286 0.1010153 0.1749636), wk = 0.0014577 k( 67) = ( 0.0714286 0.1010153 0.2624453), wk = 0.0014577 k( 68) = ( 0.0714286 0.1010153 0.3499271), wk = 0.0014577 k( 69) = ( 0.0714286 0.1010153 0.4374089), wk = 0.0014577 k( 70) = ( 0.0714286 0.1010153 0.5248907), wk = 0.0014577 k( 71) = ( 0.0714286 0.1010153 0.6123724), wk = 0.0007289 k( 72) = ( 0.0714286 0.1010153 -0.0000000), wk = 0.0007289 k( 73) = ( 0.0714286 0.1767767 0.1312227), wk = 0.0014577 k( 74) = ( 0.0714286 0.1767767 0.2187044), wk = 0.0014577 k( 75) = ( 0.0714286 0.1767767 0.3061862), wk = 0.0014577 k( 76) = ( 0.0714286 0.1767767 0.3936680), wk = 0.0014577 k( 77) = ( 0.0714286 0.1767767 0.4811498), wk = 0.0014577 k( 78) = ( 0.0714286 0.1767767 0.5686315), wk = 0.0014577 k( 79) = ( 0.0714286 0.1767767 -0.0437409), wk = 0.0014577 k( 80) = ( 0.0714286 0.2525381 0.1749636), wk = 0.0014577 k( 81) = ( 0.0714286 0.2525381 0.2624453), wk = 0.0014577 k( 82) = ( 0.0714286 0.2525381 0.3499271), wk = 0.0014577 k( 83) = ( 0.0714286 0.2525381 0.4374089), wk = 0.0014577 k( 84) = ( 0.0714286 0.2525381 0.5248907), wk = 0.0014577 k( 85) = ( 0.0714286 0.2525381 0.6123724), wk = 0.0007289 k( 86) = ( 0.0714286 0.2525381 -0.0874818), wk = 0.0014577 k( 87) = ( 0.0714286 0.2525381 -0.0000000), wk = 0.0007289 k( 88) = ( 0.0714286 0.3282996 0.2187044), wk = 0.0014577 k( 89) = ( 0.0714286 0.3282996 0.3061862), wk = 0.0014577 k( 90) = ( 0.0714286 0.3282996 0.3936680), wk = 0.0014577 k( 91) = ( 0.0714286 0.3282996 0.4811498), wk = 0.0014577 k( 92) = ( 0.0714286 0.3282996 0.5686315), wk = 0.0014577 k( 93) = ( 0.0714286 0.3282996 -0.1312227), wk = 0.0014577 k( 94) = ( 0.0714286 0.3282996 -0.0437409), wk = 0.0014577 k( 95) = ( 0.0714286 0.4040610 0.2624453), wk = 0.0014577 k( 96) = ( 0.0714286 0.4040610 0.3499271), wk = 0.0014577 k( 97) = ( 0.0714286 0.4040610 0.4374089), wk = 0.0014577 k( 98) = ( 0.0714286 0.4040610 0.5248907), wk = 0.0014577 k( 99) = ( 0.0714286 0.4040610 0.6123724), wk = 0.0007289 k( 100) = ( 0.0714286 0.4040610 -0.1749636), wk = 0.0014577 k( 101) = ( 0.0714286 0.4040610 -0.0874818), wk = 0.0014577 k( 102) = ( 0.0714286 0.4040610 -0.0000000), wk = 0.0007289 k( 103) = ( 0.0714286 0.4798225 0.3061862), wk = 0.0014577 k( 104) = ( 0.0714286 0.4798225 0.3936680), wk = 0.0014577 k( 105) = ( 0.0714286 0.4798225 0.4811498), wk = 0.0014577 k( 106) = ( 0.0714286 0.4798225 0.5686315), wk = 0.0014577 k( 107) = ( 0.0714286 0.4798225 -0.2187044), wk = 0.0014577 k( 108) = ( 0.0714286 0.4798225 -0.1312227), wk = 0.0014577 k( 109) = ( 0.0714286 0.4798225 -0.0437409), wk = 0.0014577 k( 110) = ( 0.0714286 -0.5050763 -0.2624453), wk = 0.0014577 k( 111) = ( 0.0714286 -0.5050763 -0.1749636), wk = 0.0014577 k( 112) = ( 0.0714286 -0.5050763 -0.0874818), wk = 0.0014577 k( 113) = ( 0.0714286 -0.5050763 0.0000000), wk = 0.0007289 k( 114) = ( 0.0714286 -0.5050763 -0.8748178), wk = 0.0014577 k( 115) = ( 0.0714286 -0.5050763 -0.7873360), wk = 0.0014577 k( 116) = ( 0.0714286 -0.5050763 -0.6998542), wk = 0.0014577 k( 117) = ( 0.0714286 -0.5050763 -0.6123724), wk = 0.0007289 k( 118) = ( 0.0714286 -0.4293148 -0.2187044), wk = 0.0014577 k( 119) = ( 0.0714286 -0.4293148 -0.1312227), wk = 0.0014577 k( 120) = ( 0.0714286 -0.4293148 -0.0437409), wk = 0.0014577 k( 121) = ( 0.0714286 -0.4293148 0.3061862), wk = 0.0014577 k( 122) = ( 0.0714286 -0.4293148 -0.8310769), wk = 0.0014577 k( 123) = ( 0.0714286 -0.4293148 -0.7435951), wk = 0.0014577 k( 124) = ( 0.0714286 -0.4293148 -0.6561133), wk = 0.0014577 k( 125) = ( 0.0714286 -0.3535534 -0.1749636), wk = 0.0014577 k( 126) = ( 0.0714286 -0.3535534 -0.0874818), wk = 0.0014577 k( 127) = ( 0.0714286 -0.3535534 0.0000000), wk = 0.0007289 k( 128) = ( 0.0714286 -0.3535534 0.2624453), wk = 0.0014577 k( 129) = ( 0.0714286 -0.3535534 0.3499271), wk = 0.0014577 k( 130) = ( 0.0714286 -0.3535534 -0.7873360), wk = 0.0014577 k( 131) = ( 0.0714286 -0.3535534 -0.6998542), wk = 0.0014577 k( 132) = ( 0.0714286 -0.3535534 -0.6123724), wk = 0.0007289 k( 133) = ( 0.0714286 -0.2777919 -0.1312227), wk = 0.0014577 k( 134) = ( 0.0714286 -0.2777919 -0.0437409), wk = 0.0014577 k( 135) = ( 0.0714286 -0.2777919 0.2187044), wk = 0.0014577 k( 136) = ( 0.0714286 -0.2777919 0.3061862), wk = 0.0014577 k( 137) = ( 0.0714286 -0.2777919 0.3936680), wk = 0.0014577 k( 138) = ( 0.0714286 -0.2777919 -0.7435951), wk = 0.0014577 k( 139) = ( 0.0714286 -0.2777919 -0.6561133), wk = 0.0014577 k( 140) = ( 0.0714286 -0.2020305 -0.0874818), wk = 0.0014577 k( 141) = ( 0.0714286 -0.2020305 0.0000000), wk = 0.0007289 k( 142) = ( 0.0714286 -0.2020305 0.1749636), wk = 0.0014577 k( 143) = ( 0.0714286 -0.2020305 0.2624453), wk = 0.0014577 k( 144) = ( 0.0714286 -0.2020305 0.3499271), wk = 0.0014577 k( 145) = ( 0.0714286 -0.2020305 0.4374089), wk = 0.0014577 k( 146) = ( 0.0714286 -0.2020305 -0.6998542), wk = 0.0014577 k( 147) = ( 0.0714286 -0.2020305 -0.6123724), wk = 0.0007289 k( 148) = ( 0.0714286 -0.1262691 -0.0437409), wk = 0.0014577 k( 149) = ( 0.0714286 -0.1262691 0.1312227), wk = 0.0014577 k( 150) = ( 0.0714286 -0.1262691 0.2187044), wk = 0.0014577 k( 151) = ( 0.0714286 -0.1262691 0.3061862), wk = 0.0014577 k( 152) = ( 0.0714286 -0.1262691 0.3936680), wk = 0.0014577 k( 153) = ( 0.0714286 -0.1262691 0.4811498), wk = 0.0014577 k( 154) = ( 0.0714286 -0.1262691 -0.6561133), wk = 0.0014577 k( 155) = ( 0.0714286 -0.0505076 0.0000000), wk = 0.0007289 k( 156) = ( 0.0714286 -0.0505076 0.0874818), wk = 0.0014577 k( 157) = ( 0.0714286 -0.0505076 0.1749636), wk = 0.0014577 k( 158) = ( 0.0714286 -0.0505076 0.2624453), wk = 0.0014577 k( 159) = ( 0.0714286 -0.0505076 0.3499271), wk = 0.0014577 k( 160) = ( 0.0714286 -0.0505076 0.4374089), wk = 0.0014577 k( 161) = ( 0.0714286 -0.0505076 0.5248907), wk = 0.0014577 k( 162) = ( 0.0714286 -0.0505076 -0.6123724), wk = 0.0007289 k( 163) = ( 0.1428571 0.0505076 0.0874818), wk = 0.0014577 k( 164) = ( 0.1428571 0.0505076 0.1749636), wk = 0.0014577 k( 165) = ( 0.1428571 0.0505076 0.2624453), wk = 0.0014577 k( 166) = ( 0.1428571 0.0505076 0.3499271), wk = 0.0014577 k( 167) = ( 0.1428571 0.0505076 0.4374089), wk = 0.0014577 k( 168) = ( 0.1428571 0.0505076 0.5248907), wk = 0.0014577 k( 169) = ( 0.1428571 0.0505076 0.6123724), wk = 0.0007289 k( 170) = ( 0.1428571 0.0505076 -0.0000000), wk = 0.0007289 k( 171) = ( 0.1428571 0.1262691 0.1312227), wk = 0.0014577 k( 172) = ( 0.1428571 0.1262691 0.2187044), wk = 0.0014577 k( 173) = ( 0.1428571 0.1262691 0.3061862), wk = 0.0014577 k( 174) = ( 0.1428571 0.1262691 0.3936680), wk = 0.0014577 k( 175) = ( 0.1428571 0.1262691 0.4811498), wk = 0.0014577 k( 176) = ( 0.1428571 0.1262691 0.5686315), wk = 0.0014577 k( 177) = ( 0.1428571 0.1262691 -0.0437409), wk = 0.0014577 k( 178) = ( 0.1428571 0.2020305 0.1749636), wk = 0.0014577 k( 179) = ( 0.1428571 0.2020305 0.2624453), wk = 0.0014577 k( 180) = ( 0.1428571 0.2020305 0.3499271), wk = 0.0014577 k( 181) = ( 0.1428571 0.2020305 0.4374089), wk = 0.0014577 k( 182) = ( 0.1428571 0.2020305 0.5248907), wk = 0.0014577 k( 183) = ( 0.1428571 0.2020305 0.6123724), wk = 0.0007289 k( 184) = ( 0.1428571 0.2020305 -0.0874818), wk = 0.0014577 k( 185) = ( 0.1428571 0.2020305 -0.0000000), wk = 0.0007289 k( 186) = ( 0.1428571 0.2777919 0.2187044), wk = 0.0014577 k( 187) = ( 0.1428571 0.2777919 0.3061862), wk = 0.0014577 k( 188) = ( 0.1428571 0.2777919 0.3936680), wk = 0.0014577 k( 189) = ( 0.1428571 0.2777919 0.4811498), wk = 0.0014577 k( 190) = ( 0.1428571 0.2777919 0.5686315), wk = 0.0014577 k( 191) = ( 0.1428571 0.2777919 -0.1312227), wk = 0.0014577 k( 192) = ( 0.1428571 0.2777919 -0.0437409), wk = 0.0014577 k( 193) = ( 0.1428571 0.3535534 0.2624453), wk = 0.0014577 k( 194) = ( 0.1428571 0.3535534 0.3499271), wk = 0.0014577 k( 195) = ( 0.1428571 0.3535534 0.4374089), wk = 0.0014577 k( 196) = ( 0.1428571 0.3535534 0.5248907), wk = 0.0014577 k( 197) = ( 0.1428571 0.3535534 0.6123724), wk = 0.0007289 k( 198) = ( 0.1428571 0.3535534 -0.1749636), wk = 0.0014577 k( 199) = ( 0.1428571 0.3535534 -0.0874818), wk = 0.0014577 k( 200) = ( 0.1428571 0.3535534 -0.0000000), wk = 0.0007289 k( 201) = ( 0.1428571 0.4293148 0.3061862), wk = 0.0014577 k( 202) = ( 0.1428571 0.4293148 0.3936680), wk = 0.0014577 k( 203) = ( 0.1428571 0.4293148 0.4811498), wk = 0.0014577 k( 204) = ( 0.1428571 0.4293148 0.5686315), wk = 0.0014577 k( 205) = ( 0.1428571 0.4293148 -0.2187044), wk = 0.0014577 k( 206) = ( 0.1428571 0.4293148 -0.1312227), wk = 0.0014577 k( 207) = ( 0.1428571 0.4293148 -0.0437409), wk = 0.0014577 k( 208) = ( 0.1428571 0.5050763 0.3499271), wk = 0.0014577 k( 209) = ( 0.1428571 0.5050763 0.4374089), wk = 0.0014577 k( 210) = ( 0.1428571 0.5050763 0.5248907), wk = 0.0014577 k( 211) = ( 0.1428571 0.5050763 0.6123724), wk = 0.0007289 k( 212) = ( 0.1428571 0.5050763 -0.2624453), wk = 0.0014577 k( 213) = ( 0.1428571 0.5050763 -0.1749636), wk = 0.0014577 k( 214) = ( 0.1428571 0.5050763 -0.0874818), wk = 0.0014577 k( 215) = ( 0.1428571 0.5050763 -0.0000000), wk = 0.0007289 k( 216) = ( 0.1428571 -0.4798225 -0.2187044), wk = 0.0014577 k( 217) = ( 0.1428571 -0.4798225 -0.1312227), wk = 0.0014577 k( 218) = ( 0.1428571 -0.4798225 -0.0437409), wk = 0.0014577 k( 219) = ( 0.1428571 -0.4798225 0.3061862), wk = 0.0014577 k( 220) = ( 0.1428571 -0.4798225 -0.8310769), wk = 0.0014577 k( 221) = ( 0.1428571 -0.4798225 -0.7435951), wk = 0.0014577 k( 222) = ( 0.1428571 -0.4798225 -0.6561133), wk = 0.0014577 k( 223) = ( 0.1428571 -0.4040610 -0.1749636), wk = 0.0014577 k( 224) = ( 0.1428571 -0.4040610 -0.0874818), wk = 0.0014577 k( 225) = ( 0.1428571 -0.4040610 0.0000000), wk = 0.0007289 k( 226) = ( 0.1428571 -0.4040610 0.2624453), wk = 0.0014577 k( 227) = ( 0.1428571 -0.4040610 0.3499271), wk = 0.0014577 k( 228) = ( 0.1428571 -0.4040610 -0.7873360), wk = 0.0014577 k( 229) = ( 0.1428571 -0.4040610 -0.6998542), wk = 0.0014577 k( 230) = ( 0.1428571 -0.4040610 -0.6123724), wk = 0.0007289 k( 231) = ( 0.1428571 -0.3282996 -0.1312227), wk = 0.0014577 k( 232) = ( 0.1428571 -0.3282996 -0.0437409), wk = 0.0014577 k( 233) = ( 0.1428571 -0.3282996 0.2187044), wk = 0.0014577 k( 234) = ( 0.1428571 -0.3282996 0.3061862), wk = 0.0014577 k( 235) = ( 0.1428571 -0.3282996 0.3936680), wk = 0.0014577 k( 236) = ( 0.1428571 -0.3282996 -0.7435951), wk = 0.0014577 k( 237) = ( 0.1428571 -0.3282996 -0.6561133), wk = 0.0014577 k( 238) = ( 0.1428571 -0.2525381 -0.0874818), wk = 0.0014577 k( 239) = ( 0.1428571 -0.2525381 0.0000000), wk = 0.0007289 k( 240) = ( 0.1428571 -0.2525381 0.1749636), wk = 0.0014577 k( 241) = ( 0.1428571 -0.2525381 0.2624453), wk = 0.0014577 k( 242) = ( 0.1428571 -0.2525381 0.3499271), wk = 0.0014577 k( 243) = ( 0.1428571 -0.2525381 0.4374089), wk = 0.0014577 k( 244) = ( 0.1428571 -0.2525381 -0.6998542), wk = 0.0014577 k( 245) = ( 0.1428571 -0.2525381 -0.6123724), wk = 0.0007289 k( 246) = ( 0.1428571 -0.1767767 -0.0437409), wk = 0.0014577 k( 247) = ( 0.1428571 -0.1767767 0.1312227), wk = 0.0014577 k( 248) = ( 0.1428571 -0.1767767 0.2187044), wk = 0.0014577 k( 249) = ( 0.1428571 -0.1767767 0.3061862), wk = 0.0014577 k( 250) = ( 0.1428571 -0.1767767 0.3936680), wk = 0.0014577 k( 251) = ( 0.1428571 -0.1767767 0.4811498), wk = 0.0014577 k( 252) = ( 0.1428571 -0.1767767 -0.6561133), wk = 0.0014577 k( 253) = ( 0.1428571 -0.1010153 -0.0000000), wk = 0.0007289 k( 254) = ( 0.1428571 -0.1010153 0.0874818), wk = 0.0014577 k( 255) = ( 0.1428571 -0.1010153 0.1749636), wk = 0.0014577 k( 256) = ( 0.1428571 -0.1010153 0.2624453), wk = 0.0014577 k( 257) = ( 0.1428571 -0.1010153 0.3499271), wk = 0.0014577 k( 258) = ( 0.1428571 -0.1010153 0.4374089), wk = 0.0014577 k( 259) = ( 0.1428571 -0.1010153 0.5248907), wk = 0.0014577 k( 260) = ( 0.1428571 -0.1010153 -0.6123724), wk = 0.0007289 k( 261) = ( 0.1428571 -0.0252538 0.0437409), wk = 0.0014577 k( 262) = ( 0.1428571 -0.0252538 0.1312227), wk = 0.0014577 k( 263) = ( 0.1428571 -0.0252538 0.2187044), wk = 0.0014577 k( 264) = ( 0.1428571 -0.0252538 0.3061862), wk = 0.0014577 k( 265) = ( 0.1428571 -0.0252538 0.3936680), wk = 0.0014577 k( 266) = ( 0.1428571 -0.0252538 0.4811498), wk = 0.0014577 k( 267) = ( 0.1428571 -0.0252538 0.5686315), wk = 0.0014577 k( 268) = ( 0.2142857 0.0757614 0.1312227), wk = 0.0014577 k( 269) = ( 0.2142857 0.0757614 0.2187044), wk = 0.0014577 k( 270) = ( 0.2142857 0.0757614 0.3061862), wk = 0.0014577 k( 271) = ( 0.2142857 0.0757614 0.3936680), wk = 0.0014577 k( 272) = ( 0.2142857 0.0757614 0.4811498), wk = 0.0014577 k( 273) = ( 0.2142857 0.0757614 0.5686315), wk = 0.0014577 k( 274) = ( 0.2142857 0.0757614 -0.0437409), wk = 0.0014577 k( 275) = ( 0.2142857 0.1515229 0.1749636), wk = 0.0014577 k( 276) = ( 0.2142857 0.1515229 0.2624453), wk = 0.0014577 k( 277) = ( 0.2142857 0.1515229 0.3499271), wk = 0.0014577 k( 278) = ( 0.2142857 0.1515229 0.4374089), wk = 0.0014577 k( 279) = ( 0.2142857 0.1515229 0.5248907), wk = 0.0014577 k( 280) = ( 0.2142857 0.1515229 0.6123724), wk = 0.0007289 k( 281) = ( 0.2142857 0.1515229 -0.0874818), wk = 0.0014577 k( 282) = ( 0.2142857 0.1515229 -0.0000000), wk = 0.0007289 k( 283) = ( 0.2142857 0.2272843 0.2187044), wk = 0.0014577 k( 284) = ( 0.2142857 0.2272843 0.3061862), wk = 0.0014577 k( 285) = ( 0.2142857 0.2272843 0.3936680), wk = 0.0014577 k( 286) = ( 0.2142857 0.2272843 0.4811498), wk = 0.0014577 k( 287) = ( 0.2142857 0.2272843 0.5686315), wk = 0.0014577 k( 288) = ( 0.2142857 0.2272843 -0.1312227), wk = 0.0014577 k( 289) = ( 0.2142857 0.2272843 -0.0437409), wk = 0.0014577 k( 290) = ( 0.2142857 0.3030458 0.2624453), wk = 0.0014577 k( 291) = ( 0.2142857 0.3030458 0.3499271), wk = 0.0014577 k( 292) = ( 0.2142857 0.3030458 0.4374089), wk = 0.0014577 k( 293) = ( 0.2142857 0.3030458 0.5248907), wk = 0.0014577 k( 294) = ( 0.2142857 0.3030458 0.6123724), wk = 0.0007289 k( 295) = ( 0.2142857 0.3030458 -0.1749636), wk = 0.0014577 k( 296) = ( 0.2142857 0.3030458 -0.0874818), wk = 0.0014577 k( 297) = ( 0.2142857 0.3030458 -0.0000000), wk = 0.0007289 k( 298) = ( 0.2142857 0.3788072 0.3061862), wk = 0.0014577 k( 299) = ( 0.2142857 0.3788072 0.3936680), wk = 0.0014577 k( 300) = ( 0.2142857 0.3788072 0.4811498), wk = 0.0014577 k( 301) = ( 0.2142857 0.3788072 0.5686315), wk = 0.0014577 k( 302) = ( 0.2142857 0.3788072 -0.2187044), wk = 0.0014577 k( 303) = ( 0.2142857 0.3788072 -0.1312227), wk = 0.0014577 k( 304) = ( 0.2142857 0.3788072 -0.0437409), wk = 0.0014577 k( 305) = ( 0.2142857 0.4545686 0.3499271), wk = 0.0014577 k( 306) = ( 0.2142857 0.4545686 0.4374089), wk = 0.0014577 k( 307) = ( 0.2142857 0.4545686 0.5248907), wk = 0.0014577 k( 308) = ( 0.2142857 0.4545686 0.6123724), wk = 0.0007289 k( 309) = ( 0.2142857 0.4545686 -0.2624453), wk = 0.0014577 k( 310) = ( 0.2142857 0.4545686 -0.1749636), wk = 0.0014577 k( 311) = ( 0.2142857 0.4545686 -0.0874818), wk = 0.0014577 k( 312) = ( 0.2142857 0.4545686 -0.0000000), wk = 0.0007289 k( 313) = ( 0.2142857 0.5303301 0.3936680), wk = 0.0014577 k( 314) = ( 0.2142857 0.5303301 0.4811498), wk = 0.0014577 k( 315) = ( 0.2142857 0.5303301 0.5686315), wk = 0.0014577 k( 316) = ( 0.2142857 0.5303301 0.9185587), wk = 0.0014577 k( 317) = ( 0.2142857 0.5303301 -0.2187044), wk = 0.0014577 k( 318) = ( 0.2142857 0.5303301 -0.1312227), wk = 0.0014577 k( 319) = ( 0.2142857 0.5303301 -0.0437409), wk = 0.0014577 k( 320) = ( 0.2142857 -0.4545686 -0.1749636), wk = 0.0014577 k( 321) = ( 0.2142857 -0.4545686 -0.0874818), wk = 0.0014577 k( 322) = ( 0.2142857 -0.4545686 0.0000000), wk = 0.0007289 k( 323) = ( 0.2142857 -0.4545686 0.2624453), wk = 0.0014577 k( 324) = ( 0.2142857 -0.4545686 0.3499271), wk = 0.0014577 k( 325) = ( 0.2142857 -0.4545686 -0.7873360), wk = 0.0014577 k( 326) = ( 0.2142857 -0.4545686 -0.6998542), wk = 0.0014577 k( 327) = ( 0.2142857 -0.4545686 -0.6123724), wk = 0.0007289 k( 328) = ( 0.2142857 -0.3788072 -0.1312227), wk = 0.0014577 k( 329) = ( 0.2142857 -0.3788072 -0.0437409), wk = 0.0014577 k( 330) = ( 0.2142857 -0.3788072 0.2187044), wk = 0.0014577 k( 331) = ( 0.2142857 -0.3788072 0.3061862), wk = 0.0014577 k( 332) = ( 0.2142857 -0.3788072 0.3936680), wk = 0.0014577 k( 333) = ( 0.2142857 -0.3788072 -0.7435951), wk = 0.0014577 k( 334) = ( 0.2142857 -0.3788072 -0.6561133), wk = 0.0014577 k( 335) = ( 0.2142857 -0.3030458 -0.0874818), wk = 0.0014577 k( 336) = ( 0.2142857 -0.3030458 0.0000000), wk = 0.0007289 k( 337) = ( 0.2142857 -0.3030458 0.1749636), wk = 0.0014577 k( 338) = ( 0.2142857 -0.3030458 0.2624453), wk = 0.0014577 k( 339) = ( 0.2142857 -0.3030458 0.3499271), wk = 0.0014577 k( 340) = ( 0.2142857 -0.3030458 0.4374089), wk = 0.0014577 k( 341) = ( 0.2142857 -0.3030458 -0.6998542), wk = 0.0014577 k( 342) = ( 0.2142857 -0.3030458 -0.6123724), wk = 0.0007289 k( 343) = ( 0.2142857 -0.2272843 -0.0437409), wk = 0.0014577 k( 344) = ( 0.2142857 -0.2272843 0.1312227), wk = 0.0014577 k( 345) = ( 0.2142857 -0.2272843 0.2187044), wk = 0.0014577 k( 346) = ( 0.2142857 -0.2272843 0.3061862), wk = 0.0014577 k( 347) = ( 0.2142857 -0.2272843 0.3936680), wk = 0.0014577 k( 348) = ( 0.2142857 -0.2272843 0.4811498), wk = 0.0014577 k( 349) = ( 0.2142857 -0.2272843 -0.6561133), wk = 0.0014577 k( 350) = ( 0.2142857 -0.1515229 -0.0000000), wk = 0.0007289 k( 351) = ( 0.2142857 -0.1515229 0.0874818), wk = 0.0014577 k( 352) = ( 0.2142857 -0.1515229 0.1749636), wk = 0.0014577 k( 353) = ( 0.2142857 -0.1515229 0.2624453), wk = 0.0014577 k( 354) = ( 0.2142857 -0.1515229 0.3499271), wk = 0.0014577 k( 355) = ( 0.2142857 -0.1515229 0.4374089), wk = 0.0014577 k( 356) = ( 0.2142857 -0.1515229 0.5248907), wk = 0.0014577 k( 357) = ( 0.2142857 -0.1515229 -0.6123724), wk = 0.0007289 k( 358) = ( 0.2142857 -0.0757614 0.0437409), wk = 0.0014577 k( 359) = ( 0.2142857 -0.0757614 0.1312227), wk = 0.0014577 k( 360) = ( 0.2142857 -0.0757614 0.2187044), wk = 0.0014577 k( 361) = ( 0.2142857 -0.0757614 0.3061862), wk = 0.0014577 k( 362) = ( 0.2142857 -0.0757614 0.3936680), wk = 0.0014577 k( 363) = ( 0.2142857 -0.0757614 0.4811498), wk = 0.0014577 k( 364) = ( 0.2142857 -0.0757614 0.5686315), wk = 0.0014577 k( 365) = ( 0.2142857 -0.0000000 0.0874818), wk = 0.0014577 k( 366) = ( 0.2142857 -0.0000000 0.1749636), wk = 0.0014577 k( 367) = ( 0.2142857 -0.0000000 0.2624453), wk = 0.0014577 k( 368) = ( 0.2142857 -0.0000000 0.3499271), wk = 0.0014577 k( 369) = ( 0.2142857 -0.0000000 0.4374089), wk = 0.0014577 k( 370) = ( 0.2142857 -0.0000000 0.5248907), wk = 0.0014577 k( 371) = ( 0.2142857 -0.0000000 0.6123724), wk = 0.0007289 k( 372) = ( 0.2142857 -0.0000000 -0.0000000), wk = 0.0007289 k( 373) = ( 0.2857143 0.1010153 0.1749636), wk = 0.0014577 k( 374) = ( 0.2857143 0.1010153 0.2624453), wk = 0.0014577 k( 375) = ( 0.2857143 0.1010153 0.3499271), wk = 0.0014577 k( 376) = ( 0.2857143 0.1010153 0.4374089), wk = 0.0014577 k( 377) = ( 0.2857143 0.1010153 0.5248907), wk = 0.0014577 k( 378) = ( 0.2857143 0.1010153 0.6123724), wk = 0.0007289 k( 379) = ( 0.2857143 0.1010153 -0.0874818), wk = 0.0014577 k( 380) = ( 0.2857143 0.1010153 -0.0000000), wk = 0.0007289 k( 381) = ( 0.2857143 0.1767767 0.2187044), wk = 0.0014577 k( 382) = ( 0.2857143 0.1767767 0.3061862), wk = 0.0014577 k( 383) = ( 0.2857143 0.1767767 0.3936680), wk = 0.0014577 k( 384) = ( 0.2857143 0.1767767 0.4811498), wk = 0.0014577 k( 385) = ( 0.2857143 0.1767767 0.5686315), wk = 0.0014577 k( 386) = ( 0.2857143 0.1767767 -0.1312227), wk = 0.0014577 k( 387) = ( 0.2857143 0.1767767 -0.0437409), wk = 0.0014577 k( 388) = ( 0.2857143 0.2525381 0.2624453), wk = 0.0014577 k( 389) = ( 0.2857143 0.2525381 0.3499271), wk = 0.0014577 k( 390) = ( 0.2857143 0.2525381 0.4374089), wk = 0.0014577 k( 391) = ( 0.2857143 0.2525381 0.5248907), wk = 0.0014577 k( 392) = ( 0.2857143 0.2525381 0.6123724), wk = 0.0007289 k( 393) = ( 0.2857143 0.2525381 -0.1749636), wk = 0.0014577 k( 394) = ( 0.2857143 0.2525381 -0.0874818), wk = 0.0014577 k( 395) = ( 0.2857143 0.2525381 -0.0000000), wk = 0.0007289 k( 396) = ( 0.2857143 0.3282996 0.3061862), wk = 0.0014577 k( 397) = ( 0.2857143 0.3282996 0.3936680), wk = 0.0014577 k( 398) = ( 0.2857143 0.3282996 0.4811498), wk = 0.0014577 k( 399) = ( 0.2857143 0.3282996 0.5686315), wk = 0.0014577 k( 400) = ( 0.2857143 0.3282996 -0.2187044), wk = 0.0014577 k( 401) = ( 0.2857143 0.3282996 -0.1312227), wk = 0.0014577 k( 402) = ( 0.2857143 0.3282996 -0.0437409), wk = 0.0014577 k( 403) = ( 0.2857143 0.4040610 0.3499271), wk = 0.0014577 k( 404) = ( 0.2857143 0.4040610 0.4374089), wk = 0.0014577 k( 405) = ( 0.2857143 0.4040610 0.5248907), wk = 0.0014577 k( 406) = ( 0.2857143 0.4040610 0.6123724), wk = 0.0007289 k( 407) = ( 0.2857143 0.4040610 -0.2624453), wk = 0.0014577 k( 408) = ( 0.2857143 0.4040610 -0.1749636), wk = 0.0014577 k( 409) = ( 0.2857143 0.4040610 -0.0874818), wk = 0.0014577 k( 410) = ( 0.2857143 0.4040610 -0.0000000), wk = 0.0007289 k( 411) = ( 0.2857143 0.4798225 0.3936680), wk = 0.0014577 k( 412) = ( 0.2857143 0.4798225 0.4811498), wk = 0.0014577 k( 413) = ( 0.2857143 0.4798225 0.5686315), wk = 0.0014577 k( 414) = ( 0.2857143 0.4798225 0.9185587), wk = 0.0014577 k( 415) = ( 0.2857143 0.4798225 -0.2187044), wk = 0.0014577 k( 416) = ( 0.2857143 0.4798225 -0.1312227), wk = 0.0014577 k( 417) = ( 0.2857143 0.4798225 -0.0437409), wk = 0.0014577 k( 418) = ( 0.2857143 0.5555839 0.4374089), wk = 0.0014577 k( 419) = ( 0.2857143 0.5555839 0.5248907), wk = 0.0014577 k( 420) = ( 0.2857143 0.5555839 0.6123724), wk = 0.0007289 k( 421) = ( 0.2857143 0.5555839 0.8748178), wk = 0.0014577 k( 422) = ( 0.2857143 0.5555839 0.9622995), wk = 0.0014577 k( 423) = ( 0.2857143 0.5555839 -0.1749636), wk = 0.0014577 k( 424) = ( 0.2857143 0.5555839 -0.0874818), wk = 0.0014577 k( 425) = ( 0.2857143 0.5555839 -0.0000000), wk = 0.0007289 k( 426) = ( 0.2857143 -0.4293148 -0.1312227), wk = 0.0014577 k( 427) = ( 0.2857143 -0.4293148 -0.0437409), wk = 0.0014577 k( 428) = ( 0.2857143 -0.4293148 0.2187044), wk = 0.0014577 k( 429) = ( 0.2857143 -0.4293148 0.3061862), wk = 0.0014577 k( 430) = ( 0.2857143 -0.4293148 0.3936680), wk = 0.0014577 k( 431) = ( 0.2857143 -0.4293148 -0.7435951), wk = 0.0014577 k( 432) = ( 0.2857143 -0.4293148 -0.6561133), wk = 0.0014577 k( 433) = ( 0.2857143 -0.3535534 -0.0874818), wk = 0.0014577 k( 434) = ( 0.2857143 -0.3535534 0.0000000), wk = 0.0007289 k( 435) = ( 0.2857143 -0.3535534 0.1749636), wk = 0.0014577 k( 436) = ( 0.2857143 -0.3535534 0.2624453), wk = 0.0014577 k( 437) = ( 0.2857143 -0.3535534 0.3499271), wk = 0.0014577 k( 438) = ( 0.2857143 -0.3535534 0.4374089), wk = 0.0014577 k( 439) = ( 0.2857143 -0.3535534 -0.6998542), wk = 0.0014577 k( 440) = ( 0.2857143 -0.3535534 -0.6123724), wk = 0.0007289 k( 441) = ( 0.2857143 -0.2777919 -0.0437409), wk = 0.0014577 k( 442) = ( 0.2857143 -0.2777919 0.1312227), wk = 0.0014577 k( 443) = ( 0.2857143 -0.2777919 0.2187044), wk = 0.0014577 k( 444) = ( 0.2857143 -0.2777919 0.3061862), wk = 0.0014577 k( 445) = ( 0.2857143 -0.2777919 0.3936680), wk = 0.0014577 k( 446) = ( 0.2857143 -0.2777919 0.4811498), wk = 0.0014577 k( 447) = ( 0.2857143 -0.2777919 -0.6561133), wk = 0.0014577 k( 448) = ( 0.2857143 -0.2020305 -0.0000000), wk = 0.0007289 k( 449) = ( 0.2857143 -0.2020305 0.0874818), wk = 0.0014577 k( 450) = ( 0.2857143 -0.2020305 0.1749636), wk = 0.0014577 k( 451) = ( 0.2857143 -0.2020305 0.2624453), wk = 0.0014577 k( 452) = ( 0.2857143 -0.2020305 0.3499271), wk = 0.0014577 k( 453) = ( 0.2857143 -0.2020305 0.4374089), wk = 0.0014577 k( 454) = ( 0.2857143 -0.2020305 0.5248907), wk = 0.0014577 k( 455) = ( 0.2857143 -0.2020305 -0.6123724), wk = 0.0007289 k( 456) = ( 0.2857143 -0.1262691 0.0437409), wk = 0.0014577 k( 457) = ( 0.2857143 -0.1262691 0.1312227), wk = 0.0014577 k( 458) = ( 0.2857143 -0.1262691 0.2187044), wk = 0.0014577 k( 459) = ( 0.2857143 -0.1262691 0.3061862), wk = 0.0014577 k( 460) = ( 0.2857143 -0.1262691 0.3936680), wk = 0.0014577 k( 461) = ( 0.2857143 -0.1262691 0.4811498), wk = 0.0014577 k( 462) = ( 0.2857143 -0.1262691 0.5686315), wk = 0.0014577 k( 463) = ( 0.2857143 -0.0505076 0.0874818), wk = 0.0014577 k( 464) = ( 0.2857143 -0.0505076 0.1749636), wk = 0.0014577 k( 465) = ( 0.2857143 -0.0505076 0.2624453), wk = 0.0014577 k( 466) = ( 0.2857143 -0.0505076 0.3499271), wk = 0.0014577 k( 467) = ( 0.2857143 -0.0505076 0.4374089), wk = 0.0014577 k( 468) = ( 0.2857143 -0.0505076 0.5248907), wk = 0.0014577 k( 469) = ( 0.2857143 -0.0505076 0.6123724), wk = 0.0007289 k( 470) = ( 0.2857143 -0.0505076 -0.0000000), wk = 0.0007289 k( 471) = ( 0.2857143 0.0252538 0.1312227), wk = 0.0014577 k( 472) = ( 0.2857143 0.0252538 0.2187044), wk = 0.0014577 k( 473) = ( 0.2857143 0.0252538 0.3061862), wk = 0.0014577 k( 474) = ( 0.2857143 0.0252538 0.3936680), wk = 0.0014577 k( 475) = ( 0.2857143 0.0252538 0.4811498), wk = 0.0014577 k( 476) = ( 0.2857143 0.0252538 0.5686315), wk = 0.0014577 k( 477) = ( 0.2857143 0.0252538 -0.0437409), wk = 0.0014577 k( 478) = ( 0.3571429 0.1262691 0.2187044), wk = 0.0014577 k( 479) = ( 0.3571429 0.1262691 0.3061862), wk = 0.0014577 k( 480) = ( 0.3571429 0.1262691 0.3936680), wk = 0.0014577 k( 481) = ( 0.3571429 0.1262691 0.4811498), wk = 0.0014577 k( 482) = ( 0.3571429 0.1262691 0.5686315), wk = 0.0014577 k( 483) = ( 0.3571429 0.1262691 -0.1312227), wk = 0.0014577 k( 484) = ( 0.3571429 0.1262691 -0.0437409), wk = 0.0014577 k( 485) = ( 0.3571429 0.2020305 0.2624453), wk = 0.0014577 k( 486) = ( 0.3571429 0.2020305 0.3499271), wk = 0.0014577 k( 487) = ( 0.3571429 0.2020305 0.4374089), wk = 0.0014577 k( 488) = ( 0.3571429 0.2020305 0.5248907), wk = 0.0014577 k( 489) = ( 0.3571429 0.2020305 0.6123724), wk = 0.0007289 k( 490) = ( 0.3571429 0.2020305 -0.1749636), wk = 0.0014577 k( 491) = ( 0.3571429 0.2020305 -0.0874818), wk = 0.0014577 k( 492) = ( 0.3571429 0.2020305 -0.0000000), wk = 0.0007289 k( 493) = ( 0.3571429 0.2777919 0.3061862), wk = 0.0014577 k( 494) = ( 0.3571429 0.2777919 0.3936680), wk = 0.0014577 k( 495) = ( 0.3571429 0.2777919 0.4811498), wk = 0.0014577 k( 496) = ( 0.3571429 0.2777919 0.5686315), wk = 0.0014577 k( 497) = ( 0.3571429 0.2777919 -0.2187044), wk = 0.0014577 k( 498) = ( 0.3571429 0.2777919 -0.1312227), wk = 0.0014577 k( 499) = ( 0.3571429 0.2777919 -0.0437409), wk = 0.0014577 k( 500) = ( 0.3571429 0.3535534 0.3499271), wk = 0.0014577 k( 501) = ( 0.3571429 0.3535534 0.4374089), wk = 0.0014577 k( 502) = ( 0.3571429 0.3535534 0.5248907), wk = 0.0014577 k( 503) = ( 0.3571429 0.3535534 0.6123724), wk = 0.0007289 k( 504) = ( 0.3571429 0.3535534 -0.2624453), wk = 0.0014577 k( 505) = ( 0.3571429 0.3535534 -0.1749636), wk = 0.0014577 k( 506) = ( 0.3571429 0.3535534 -0.0874818), wk = 0.0014577 k( 507) = ( 0.3571429 0.3535534 -0.0000000), wk = 0.0007289 k( 508) = ( 0.3571429 0.4293148 0.3936680), wk = 0.0014577 k( 509) = ( 0.3571429 0.4293148 0.4811498), wk = 0.0014577 k( 510) = ( 0.3571429 0.4293148 0.5686315), wk = 0.0014577 k( 511) = ( 0.3571429 0.4293148 0.9185587), wk = 0.0014577 k( 512) = ( 0.3571429 0.4293148 -0.2187044), wk = 0.0014577 k( 513) = ( 0.3571429 0.4293148 -0.1312227), wk = 0.0014577 k( 514) = ( 0.3571429 0.4293148 -0.0437409), wk = 0.0014577 k( 515) = ( 0.3571429 0.5050763 0.4374089), wk = 0.0014577 k( 516) = ( 0.3571429 0.5050763 0.5248907), wk = 0.0014577 k( 517) = ( 0.3571429 0.5050763 0.6123724), wk = 0.0007289 k( 518) = ( 0.3571429 0.5050763 0.8748178), wk = 0.0014577 k( 519) = ( 0.3571429 0.5050763 0.9622995), wk = 0.0014577 k( 520) = ( 0.3571429 0.5050763 -0.1749636), wk = 0.0014577 k( 521) = ( 0.3571429 0.5050763 -0.0874818), wk = 0.0014577 k( 522) = ( 0.3571429 0.5050763 -0.0000000), wk = 0.0007289 k( 523) = ( 0.3571429 0.5808377 0.4811498), wk = 0.0014577 k( 524) = ( 0.3571429 0.5808377 0.5686315), wk = 0.0014577 k( 525) = ( 0.3571429 0.5808377 0.8310769), wk = 0.0014577 k( 526) = ( 0.3571429 0.5808377 0.9185587), wk = 0.0014577 k( 527) = ( 0.3571429 0.5808377 1.0060404), wk = 0.0014577 k( 528) = ( 0.3571429 0.5808377 -0.1312227), wk = 0.0014577 k( 529) = ( 0.3571429 0.5808377 -0.0437409), wk = 0.0014577 k( 530) = ( 0.3571429 -0.4040610 -0.0874818), wk = 0.0014577 k( 531) = ( 0.3571429 -0.4040610 0.0000000), wk = 0.0007289 k( 532) = ( 0.3571429 -0.4040610 0.1749636), wk = 0.0014577 k( 533) = ( 0.3571429 -0.4040610 0.2624453), wk = 0.0014577 k( 534) = ( 0.3571429 -0.4040610 0.3499271), wk = 0.0014577 k( 535) = ( 0.3571429 -0.4040610 0.4374089), wk = 0.0014577 k( 536) = ( 0.3571429 -0.4040610 -0.6998542), wk = 0.0014577 k( 537) = ( 0.3571429 -0.4040610 -0.6123724), wk = 0.0007289 k( 538) = ( 0.3571429 -0.3282996 -0.0437409), wk = 0.0014577 k( 539) = ( 0.3571429 -0.3282996 0.1312227), wk = 0.0014577 k( 540) = ( 0.3571429 -0.3282996 0.2187044), wk = 0.0014577 k( 541) = ( 0.3571429 -0.3282996 0.3061862), wk = 0.0014577 k( 542) = ( 0.3571429 -0.3282996 0.3936680), wk = 0.0014577 k( 543) = ( 0.3571429 -0.3282996 0.4811498), wk = 0.0014577 k( 544) = ( 0.3571429 -0.3282996 -0.6561133), wk = 0.0014577 k( 545) = ( 0.3571429 -0.2525381 0.0000000), wk = 0.0007289 k( 546) = ( 0.3571429 -0.2525381 0.0874818), wk = 0.0014577 k( 547) = ( 0.3571429 -0.2525381 0.1749636), wk = 0.0014577 k( 548) = ( 0.3571429 -0.2525381 0.2624453), wk = 0.0014577 k( 549) = ( 0.3571429 -0.2525381 0.3499271), wk = 0.0014577 k( 550) = ( 0.3571429 -0.2525381 0.4374089), wk = 0.0014577 k( 551) = ( 0.3571429 -0.2525381 0.5248907), wk = 0.0014577 k( 552) = ( 0.3571429 -0.2525381 -0.6123724), wk = 0.0007289 k( 553) = ( 0.3571429 -0.1767767 0.0437409), wk = 0.0014577 k( 554) = ( 0.3571429 -0.1767767 0.1312227), wk = 0.0014577 k( 555) = ( 0.3571429 -0.1767767 0.2187044), wk = 0.0014577 k( 556) = ( 0.3571429 -0.1767767 0.3061862), wk = 0.0014577 k( 557) = ( 0.3571429 -0.1767767 0.3936680), wk = 0.0014577 k( 558) = ( 0.3571429 -0.1767767 0.4811498), wk = 0.0014577 k( 559) = ( 0.3571429 -0.1767767 0.5686315), wk = 0.0014577 k( 560) = ( 0.3571429 -0.1010153 0.0874818), wk = 0.0014577 k( 561) = ( 0.3571429 -0.1010153 0.1749636), wk = 0.0014577 k( 562) = ( 0.3571429 -0.1010153 0.2624453), wk = 0.0014577 k( 563) = ( 0.3571429 -0.1010153 0.3499271), wk = 0.0014577 k( 564) = ( 0.3571429 -0.1010153 0.4374089), wk = 0.0014577 k( 565) = ( 0.3571429 -0.1010153 0.5248907), wk = 0.0014577 k( 566) = ( 0.3571429 -0.1010153 0.6123724), wk = 0.0007289 k( 567) = ( 0.3571429 -0.1010153 -0.0000000), wk = 0.0007289 k( 568) = ( 0.3571429 -0.0252538 0.1312227), wk = 0.0014577 k( 569) = ( 0.3571429 -0.0252538 0.2187044), wk = 0.0014577 k( 570) = ( 0.3571429 -0.0252538 0.3061862), wk = 0.0014577 k( 571) = ( 0.3571429 -0.0252538 0.3936680), wk = 0.0014577 k( 572) = ( 0.3571429 -0.0252538 0.4811498), wk = 0.0014577 k( 573) = ( 0.3571429 -0.0252538 0.5686315), wk = 0.0014577 k( 574) = ( 0.3571429 -0.0252538 -0.0437409), wk = 0.0014577 k( 575) = ( 0.3571429 0.0505076 0.1749636), wk = 0.0014577 k( 576) = ( 0.3571429 0.0505076 0.2624453), wk = 0.0014577 k( 577) = ( 0.3571429 0.0505076 0.3499271), wk = 0.0014577 k( 578) = ( 0.3571429 0.0505076 0.4374089), wk = 0.0014577 k( 579) = ( 0.3571429 0.0505076 0.5248907), wk = 0.0014577 k( 580) = ( 0.3571429 0.0505076 0.6123724), wk = 0.0007289 k( 581) = ( 0.3571429 0.0505076 -0.0874818), wk = 0.0014577 k( 582) = ( 0.3571429 0.0505076 -0.0000000), wk = 0.0007289 k( 583) = ( 0.4285714 0.1515229 0.2624453), wk = 0.0014577 k( 584) = ( 0.4285714 0.1515229 0.3499271), wk = 0.0014577 k( 585) = ( 0.4285714 0.1515229 0.4374089), wk = 0.0014577 k( 586) = ( 0.4285714 0.1515229 0.5248907), wk = 0.0014577 k( 587) = ( 0.4285714 0.1515229 0.6123724), wk = 0.0007289 k( 588) = ( 0.4285714 0.1515229 -0.1749636), wk = 0.0014577 k( 589) = ( 0.4285714 0.1515229 -0.0874818), wk = 0.0014577 k( 590) = ( 0.4285714 0.1515229 -0.0000000), wk = 0.0007289 k( 591) = ( 0.4285714 0.2272843 0.3061862), wk = 0.0014577 k( 592) = ( 0.4285714 0.2272843 0.3936680), wk = 0.0014577 k( 593) = ( 0.4285714 0.2272843 0.4811498), wk = 0.0014577 k( 594) = ( 0.4285714 0.2272843 0.5686315), wk = 0.0014577 k( 595) = ( 0.4285714 0.2272843 -0.2187044), wk = 0.0014577 k( 596) = ( 0.4285714 0.2272843 -0.1312227), wk = 0.0014577 k( 597) = ( 0.4285714 0.2272843 -0.0437409), wk = 0.0014577 k( 598) = ( 0.4285714 0.3030458 0.3499271), wk = 0.0014577 k( 599) = ( 0.4285714 0.3030458 0.4374089), wk = 0.0014577 k( 600) = ( 0.4285714 0.3030458 0.5248907), wk = 0.0014577 k( 601) = ( 0.4285714 0.3030458 0.6123724), wk = 0.0007289 k( 602) = ( 0.4285714 0.3030458 -0.2624453), wk = 0.0014577 k( 603) = ( 0.4285714 0.3030458 -0.1749636), wk = 0.0014577 k( 604) = ( 0.4285714 0.3030458 -0.0874818), wk = 0.0014577 k( 605) = ( 0.4285714 0.3030458 -0.0000000), wk = 0.0007289 k( 606) = ( 0.4285714 0.3788072 0.3936680), wk = 0.0014577 k( 607) = ( 0.4285714 0.3788072 0.4811498), wk = 0.0014577 k( 608) = ( 0.4285714 0.3788072 0.5686315), wk = 0.0014577 k( 609) = ( 0.4285714 0.3788072 0.9185587), wk = 0.0014577 k( 610) = ( 0.4285714 0.3788072 -0.2187044), wk = 0.0014577 k( 611) = ( 0.4285714 0.3788072 -0.1312227), wk = 0.0014577 k( 612) = ( 0.4285714 0.3788072 -0.0437409), wk = 0.0014577 k( 613) = ( 0.4285714 0.4545686 0.4374089), wk = 0.0014577 k( 614) = ( 0.4285714 0.4545686 0.5248907), wk = 0.0014577 k( 615) = ( 0.4285714 0.4545686 0.6123724), wk = 0.0007289 k( 616) = ( 0.4285714 0.4545686 0.8748178), wk = 0.0014577 k( 617) = ( 0.4285714 0.4545686 0.9622995), wk = 0.0014577 k( 618) = ( 0.4285714 0.4545686 -0.1749636), wk = 0.0014577 k( 619) = ( 0.4285714 0.4545686 -0.0874818), wk = 0.0014577 k( 620) = ( 0.4285714 0.4545686 -0.0000000), wk = 0.0007289 k( 621) = ( 0.4285714 0.5303301 0.4811498), wk = 0.0014577 k( 622) = ( 0.4285714 0.5303301 0.5686315), wk = 0.0014577 k( 623) = ( 0.4285714 0.5303301 0.8310769), wk = 0.0014577 k( 624) = ( 0.4285714 0.5303301 0.9185587), wk = 0.0014577 k( 625) = ( 0.4285714 0.5303301 1.0060404), wk = 0.0014577 k( 626) = ( 0.4285714 0.5303301 -0.1312227), wk = 0.0014577 k( 627) = ( 0.4285714 0.5303301 -0.0437409), wk = 0.0014577 k( 628) = ( 0.4285714 0.6060915 0.5248907), wk = 0.0014577 k( 629) = ( 0.4285714 0.6060915 0.6123724), wk = 0.0007289 k( 630) = ( 0.4285714 0.6060915 0.7873360), wk = 0.0014577 k( 631) = ( 0.4285714 0.6060915 0.8748178), wk = 0.0014577 k( 632) = ( 0.4285714 0.6060915 0.9622995), wk = 0.0014577 k( 633) = ( 0.4285714 0.6060915 1.0497813), wk = 0.0014577 k( 634) = ( 0.4285714 0.6060915 -0.0874818), wk = 0.0014577 k( 635) = ( 0.4285714 0.6060915 -0.0000000), wk = 0.0007289 k( 636) = ( 0.4285714 -0.3788072 -0.0437409), wk = 0.0014577 k( 637) = ( 0.4285714 -0.3788072 0.1312227), wk = 0.0014577 k( 638) = ( 0.4285714 -0.3788072 0.2187044), wk = 0.0014577 k( 639) = ( 0.4285714 -0.3788072 0.3061862), wk = 0.0014577 k( 640) = ( 0.4285714 -0.3788072 0.3936680), wk = 0.0014577 k( 641) = ( 0.4285714 -0.3788072 0.4811498), wk = 0.0014577 k( 642) = ( 0.4285714 -0.3788072 -0.6561133), wk = 0.0014577 k( 643) = ( 0.4285714 -0.3030458 -0.0000000), wk = 0.0007289 k( 644) = ( 0.4285714 -0.3030458 0.0874818), wk = 0.0014577 k( 645) = ( 0.4285714 -0.3030458 0.1749636), wk = 0.0014577 k( 646) = ( 0.4285714 -0.3030458 0.2624453), wk = 0.0014577 k( 647) = ( 0.4285714 -0.3030458 0.3499271), wk = 0.0014577 k( 648) = ( 0.4285714 -0.3030458 0.4374089), wk = 0.0014577 k( 649) = ( 0.4285714 -0.3030458 0.5248907), wk = 0.0014577 k( 650) = ( 0.4285714 -0.3030458 -0.6123724), wk = 0.0007289 k( 651) = ( 0.4285714 -0.2272843 0.0437409), wk = 0.0014577 k( 652) = ( 0.4285714 -0.2272843 0.1312227), wk = 0.0014577 k( 653) = ( 0.4285714 -0.2272843 0.2187044), wk = 0.0014577 k( 654) = ( 0.4285714 -0.2272843 0.3061862), wk = 0.0014577 k( 655) = ( 0.4285714 -0.2272843 0.3936680), wk = 0.0014577 k( 656) = ( 0.4285714 -0.2272843 0.4811498), wk = 0.0014577 k( 657) = ( 0.4285714 -0.2272843 0.5686315), wk = 0.0014577 k( 658) = ( 0.4285714 -0.1515229 0.0874818), wk = 0.0014577 k( 659) = ( 0.4285714 -0.1515229 0.1749636), wk = 0.0014577 k( 660) = ( 0.4285714 -0.1515229 0.2624453), wk = 0.0014577 k( 661) = ( 0.4285714 -0.1515229 0.3499271), wk = 0.0014577 k( 662) = ( 0.4285714 -0.1515229 0.4374089), wk = 0.0014577 k( 663) = ( 0.4285714 -0.1515229 0.5248907), wk = 0.0014577 k( 664) = ( 0.4285714 -0.1515229 0.6123724), wk = 0.0007289 k( 665) = ( 0.4285714 -0.1515229 -0.0000000), wk = 0.0007289 k( 666) = ( 0.4285714 -0.0757614 0.1312227), wk = 0.0014577 k( 667) = ( 0.4285714 -0.0757614 0.2187044), wk = 0.0014577 k( 668) = ( 0.4285714 -0.0757614 0.3061862), wk = 0.0014577 k( 669) = ( 0.4285714 -0.0757614 0.3936680), wk = 0.0014577 k( 670) = ( 0.4285714 -0.0757614 0.4811498), wk = 0.0014577 k( 671) = ( 0.4285714 -0.0757614 0.5686315), wk = 0.0014577 k( 672) = ( 0.4285714 -0.0757614 -0.0437409), wk = 0.0014577 k( 673) = ( 0.4285714 -0.0000000 0.1749636), wk = 0.0014577 k( 674) = ( 0.4285714 -0.0000000 0.2624453), wk = 0.0014577 k( 675) = ( 0.4285714 -0.0000000 0.3499271), wk = 0.0014577 k( 676) = ( 0.4285714 -0.0000000 0.4374089), wk = 0.0014577 k( 677) = ( 0.4285714 -0.0000000 0.5248907), wk = 0.0014577 k( 678) = ( 0.4285714 -0.0000000 0.6123724), wk = 0.0007289 k( 679) = ( 0.4285714 -0.0000000 -0.0874818), wk = 0.0014577 k( 680) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0007289 k( 681) = ( 0.4285714 0.0757614 0.2187044), wk = 0.0014577 k( 682) = ( 0.4285714 0.0757614 0.3061862), wk = 0.0014577 k( 683) = ( 0.4285714 0.0757614 0.3936680), wk = 0.0014577 k( 684) = ( 0.4285714 0.0757614 0.4811498), wk = 0.0014577 k( 685) = ( 0.4285714 0.0757614 0.5686315), wk = 0.0014577 k( 686) = ( 0.4285714 0.0757614 -0.1312227), wk = 0.0014577 k( 687) = ( 0.4285714 0.0757614 -0.0437409), wk = 0.0014577 k( 688) = ( -0.5000000 -0.1767767 -0.3061862), wk = 0.0007289 k( 689) = ( -0.5000000 -0.1767767 -0.2187044), wk = 0.0014577 k( 690) = ( -0.5000000 -0.1767767 -0.1312227), wk = 0.0014577 k( 691) = ( -0.5000000 -0.1767767 -0.0437409), wk = 0.0014577 k( 692) = ( -0.5000000 -0.1010153 -0.2624453), wk = 0.0014577 k( 693) = ( -0.5000000 -0.1010153 -0.1749636), wk = 0.0014577 k( 694) = ( -0.5000000 -0.1010153 -0.0874818), wk = 0.0014577 k( 695) = ( -0.5000000 -0.1010153 0.0000000), wk = 0.0007289 k( 696) = ( -0.5000000 -0.1010153 -0.8748178), wk = 0.0014577 k( 697) = ( -0.5000000 -0.1010153 -0.7873360), wk = 0.0014577 k( 698) = ( -0.5000000 -0.1010153 -0.6998542), wk = 0.0014577 k( 699) = ( -0.5000000 -0.1010153 -0.6123724), wk = 0.0007289 k( 700) = ( -0.5000000 -0.0252538 -0.2187044), wk = 0.0014577 k( 701) = ( -0.5000000 -0.0252538 -0.1312227), wk = 0.0014577 k( 702) = ( -0.5000000 -0.0252538 -0.0437409), wk = 0.0014577 k( 703) = ( -0.5000000 -0.0252538 0.3061862), wk = 0.0014577 k( 704) = ( -0.5000000 -0.0252538 -0.8310769), wk = 0.0014577 k( 705) = ( -0.5000000 -0.0252538 -0.7435951), wk = 0.0014577 k( 706) = ( -0.5000000 -0.0252538 -0.6561133), wk = 0.0014577 k( 707) = ( -0.5000000 0.0505076 -0.1749636), wk = 0.0014577 k( 708) = ( -0.5000000 0.0505076 -0.0874818), wk = 0.0014577 k( 709) = ( -0.5000000 0.0505076 0.0000000), wk = 0.0007289 k( 710) = ( -0.5000000 0.0505076 0.2624453), wk = 0.0014577 k( 711) = ( -0.5000000 0.0505076 0.3499271), wk = 0.0014577 k( 712) = ( -0.5000000 0.0505076 -0.7873360), wk = 0.0014577 k( 713) = ( -0.5000000 0.0505076 -0.6998542), wk = 0.0014577 k( 714) = ( -0.5000000 0.0505076 -0.6123724), wk = 0.0007289 k( 715) = ( -0.5000000 0.1262691 -0.1312227), wk = 0.0014577 k( 716) = ( -0.5000000 0.1262691 -0.0437409), wk = 0.0014577 k( 717) = ( -0.5000000 0.1262691 0.2187044), wk = 0.0014577 k( 718) = ( -0.5000000 0.1262691 0.3061862), wk = 0.0014577 k( 719) = ( -0.5000000 0.1262691 0.3936680), wk = 0.0014577 k( 720) = ( -0.5000000 0.1262691 -0.7435951), wk = 0.0014577 k( 721) = ( -0.5000000 0.1262691 -0.6561133), wk = 0.0014577 k( 722) = ( -0.5000000 0.2020305 -0.0874818), wk = 0.0014577 k( 723) = ( -0.5000000 0.2020305 0.0000000), wk = 0.0007289 k( 724) = ( -0.5000000 0.2020305 0.1749636), wk = 0.0014577 k( 725) = ( -0.5000000 0.2020305 0.2624453), wk = 0.0014577 k( 726) = ( -0.5000000 0.2020305 0.3499271), wk = 0.0014577 k( 727) = ( -0.5000000 0.2020305 0.4374089), wk = 0.0014577 k( 728) = ( -0.5000000 0.2020305 -0.6998542), wk = 0.0014577 k( 729) = ( -0.5000000 0.2020305 -0.6123724), wk = 0.0007289 k( 730) = ( -0.5000000 0.2777919 -0.0437409), wk = 0.0014577 k( 731) = ( -0.5000000 0.2777919 0.1312227), wk = 0.0014577 k( 732) = ( -0.5000000 0.2777919 0.2187044), wk = 0.0014577 k( 733) = ( -0.5000000 0.2777919 0.3061862), wk = 0.0014577 k( 734) = ( -0.5000000 0.2777919 0.3936680), wk = 0.0014577 k( 735) = ( -0.5000000 0.2777919 0.4811498), wk = 0.0014577 k( 736) = ( -0.5000000 0.2777919 -0.6561133), wk = 0.0014577 k( 737) = ( -0.5000000 -0.7071068 -0.6123724), wk = 0.0003644 k( 738) = ( -0.5000000 -0.7071068 -0.5248907), wk = 0.0007289 k( 739) = ( -0.5000000 -0.7071068 -0.4374089), wk = 0.0007289 k( 740) = ( -0.5000000 -0.7071068 -0.3499271), wk = 0.0007289 k( 741) = ( -0.5000000 -0.7071068 -0.2624453), wk = 0.0007289 k( 742) = ( -0.5000000 -0.7071068 -0.1749636), wk = 0.0007289 k( 743) = ( -0.5000000 -0.7071068 -0.0874818), wk = 0.0007289 k( 744) = ( -0.5000000 -0.7071068 -1.2247449), wk = 0.0003644 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0003644 k( 2) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0007289 k( 3) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0007289 k( 4) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0007289 k( 5) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0007289 k( 6) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0007289 k( 7) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0007289 k( 8) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0003644 k( 9) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0014577 k( 10) = ( 0.0000000 0.0714286 0.0714286), wk = 0.0014577 k( 11) = ( 0.0000000 0.0714286 0.1428571), wk = 0.0014577 k( 12) = ( 0.0000000 0.0714286 0.2142857), wk = 0.0014577 k( 13) = ( 0.0000000 0.0714286 0.2857143), wk = 0.0014577 k( 14) = ( 0.0000000 0.0714286 0.3571429), wk = 0.0014577 k( 15) = ( 0.0000000 0.0714286 0.4285714), wk = 0.0014577 k( 16) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0014577 k( 17) = ( 0.0000000 0.1428571 0.0714286), wk = 0.0014577 k( 18) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0014577 k( 19) = ( 0.0000000 0.1428571 0.2142857), wk = 0.0014577 k( 20) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0014577 k( 21) = ( 0.0000000 0.1428571 0.3571429), wk = 0.0014577 k( 22) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0007289 k( 23) = ( 0.0000000 0.1428571 -0.0714286), wk = 0.0007289 k( 24) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0014577 k( 25) = ( 0.0000000 0.2142857 0.0714286), wk = 0.0014577 k( 26) = ( 0.0000000 0.2142857 0.1428571), wk = 0.0014577 k( 27) = ( 0.0000000 0.2142857 0.2142857), wk = 0.0014577 k( 28) = ( 0.0000000 0.2142857 0.2857143), wk = 0.0014577 k( 29) = ( 0.0000000 0.2142857 0.3571429), wk = 0.0014577 k( 30) = ( 0.0000000 0.2142857 -0.1428571), wk = 0.0014577 k( 31) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0014577 k( 32) = ( 0.0000000 0.2857143 0.0714286), wk = 0.0014577 k( 33) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0014577 k( 34) = ( 0.0000000 0.2857143 0.2142857), wk = 0.0014577 k( 35) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0014577 k( 36) = ( 0.0000000 0.2857143 0.3571429), wk = 0.0007289 k( 37) = ( 0.0000000 0.2857143 -0.2142857), wk = 0.0014577 k( 38) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0007289 k( 39) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0014577 k( 40) = ( 0.0000000 0.3571429 0.0714286), wk = 0.0014577 k( 41) = ( 0.0000000 0.3571429 0.1428571), wk = 0.0014577 k( 42) = ( 0.0000000 0.3571429 0.2142857), wk = 0.0014577 k( 43) = ( 0.0000000 0.3571429 0.2857143), wk = 0.0014577 k( 44) = ( 0.0000000 0.3571429 -0.2857143), wk = 0.0014577 k( 45) = ( 0.0000000 0.3571429 -0.2142857), wk = 0.0014577 k( 46) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0014577 k( 47) = ( 0.0000000 0.4285714 0.0714286), wk = 0.0014577 k( 48) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0014577 k( 49) = ( 0.0000000 0.4285714 0.2142857), wk = 0.0014577 k( 50) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0007289 k( 51) = ( 0.0000000 0.4285714 -0.3571429), wk = 0.0014577 k( 52) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0014577 k( 53) = ( 0.0000000 0.4285714 -0.2142857), wk = 0.0007289 k( 54) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0007289 k( 55) = ( 0.0000000 -0.5000000 0.0714286), wk = 0.0014577 k( 56) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0014577 k( 57) = ( 0.0000000 -0.5000000 0.2142857), wk = 0.0014577 k( 58) = ( 0.0714286 0.0000000 0.0000000), wk = 0.0014577 k( 59) = ( 0.0714286 0.0000000 0.0714286), wk = 0.0014577 k( 60) = ( 0.0714286 0.0000000 0.1428571), wk = 0.0014577 k( 61) = ( 0.0714286 0.0000000 0.2142857), wk = 0.0014577 k( 62) = ( 0.0714286 0.0000000 0.2857143), wk = 0.0014577 k( 63) = ( 0.0714286 0.0000000 0.3571429), wk = 0.0014577 k( 64) = ( 0.0714286 0.0000000 0.4285714), wk = 0.0014577 k( 65) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0014577 k( 66) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0014577 k( 67) = ( 0.0714286 0.0714286 0.1428571), wk = 0.0014577 k( 68) = ( 0.0714286 0.0714286 0.2142857), wk = 0.0014577 k( 69) = ( 0.0714286 0.0714286 0.2857143), wk = 0.0014577 k( 70) = ( 0.0714286 0.0714286 0.3571429), wk = 0.0014577 k( 71) = ( 0.0714286 0.0714286 0.4285714), wk = 0.0007289 k( 72) = ( 0.0714286 0.0714286 -0.0714286), wk = 0.0007289 k( 73) = ( 0.0714286 0.1428571 0.0000000), wk = 0.0014577 k( 74) = ( 0.0714286 0.1428571 0.0714286), wk = 0.0014577 k( 75) = ( 0.0714286 0.1428571 0.1428571), wk = 0.0014577 k( 76) = ( 0.0714286 0.1428571 0.2142857), wk = 0.0014577 k( 77) = ( 0.0714286 0.1428571 0.2857143), wk = 0.0014577 k( 78) = ( 0.0714286 0.1428571 0.3571429), wk = 0.0014577 k( 79) = ( 0.0714286 0.1428571 -0.1428571), wk = 0.0014577 k( 80) = ( 0.0714286 0.2142857 -0.0000000), wk = 0.0014577 k( 81) = ( 0.0714286 0.2142857 0.0714286), wk = 0.0014577 k( 82) = ( 0.0714286 0.2142857 0.1428571), wk = 0.0014577 k( 83) = ( 0.0714286 0.2142857 0.2142857), wk = 0.0014577 k( 84) = ( 0.0714286 0.2142857 0.2857143), wk = 0.0014577 k( 85) = ( 0.0714286 0.2142857 0.3571429), wk = 0.0007289 k( 86) = ( 0.0714286 0.2142857 -0.2142857), wk = 0.0014577 k( 87) = ( 0.0714286 0.2142857 -0.1428571), wk = 0.0007289 k( 88) = ( 0.0714286 0.2857143 0.0000000), wk = 0.0014577 k( 89) = ( 0.0714286 0.2857143 0.0714286), wk = 0.0014577 k( 90) = ( 0.0714286 0.2857143 0.1428571), wk = 0.0014577 k( 91) = ( 0.0714286 0.2857143 0.2142857), wk = 0.0014577 k( 92) = ( 0.0714286 0.2857143 0.2857143), wk = 0.0014577 k( 93) = ( 0.0714286 0.2857143 -0.2857143), wk = 0.0014577 k( 94) = ( 0.0714286 0.2857143 -0.2142857), wk = 0.0014577 k( 95) = ( 0.0714286 0.3571429 -0.0000000), wk = 0.0014577 k( 96) = ( 0.0714286 0.3571429 0.0714286), wk = 0.0014577 k( 97) = ( 0.0714286 0.3571429 0.1428571), wk = 0.0014577 k( 98) = ( 0.0714286 0.3571429 0.2142857), wk = 0.0014577 k( 99) = ( 0.0714286 0.3571429 0.2857143), wk = 0.0007289 k( 100) = ( 0.0714286 0.3571429 -0.3571429), wk = 0.0014577 k( 101) = ( 0.0714286 0.3571429 -0.2857143), wk = 0.0014577 k( 102) = ( 0.0714286 0.3571429 -0.2142857), wk = 0.0007289 k( 103) = ( 0.0714286 0.4285714 0.0000000), wk = 0.0014577 k( 104) = ( 0.0714286 0.4285714 0.0714286), wk = 0.0014577 k( 105) = ( 0.0714286 0.4285714 0.1428571), wk = 0.0014577 k( 106) = ( 0.0714286 0.4285714 0.2142857), wk = 0.0014577 k( 107) = ( 0.0714286 0.4285714 -0.4285714), wk = 0.0014577 k( 108) = ( 0.0714286 0.4285714 -0.3571429), wk = 0.0014577 k( 109) = ( 0.0714286 0.4285714 -0.2857143), wk = 0.0014577 k( 110) = ( 0.0714286 -0.5000000 -0.0000000), wk = 0.0014577 k( 111) = ( 0.0714286 -0.5000000 0.0714286), wk = 0.0014577 k( 112) = ( 0.0714286 -0.5000000 0.1428571), wk = 0.0014577 k( 113) = ( 0.0714286 -0.5000000 0.2142857), wk = 0.0007289 k( 114) = ( 0.0714286 -0.5000000 -0.5000000), wk = 0.0014577 k( 115) = ( 0.0714286 -0.5000000 -0.4285714), wk = 0.0014577 k( 116) = ( 0.0714286 -0.5000000 -0.3571429), wk = 0.0014577 k( 117) = ( 0.0714286 -0.5000000 -0.2857143), wk = 0.0007289 k( 118) = ( 0.0714286 -0.4285714 -0.0000000), wk = 0.0014577 k( 119) = ( 0.0714286 -0.4285714 0.0714286), wk = 0.0014577 k( 120) = ( 0.0714286 -0.4285714 0.1428571), wk = 0.0014577 k( 121) = ( 0.0714286 -0.4285714 0.4285714), wk = 0.0014577 k( 122) = ( 0.0714286 -0.4285714 -0.5000000), wk = 0.0014577 k( 123) = ( 0.0714286 -0.4285714 -0.4285714), wk = 0.0014577 k( 124) = ( 0.0714286 -0.4285714 -0.3571429), wk = 0.0014577 k( 125) = ( 0.0714286 -0.3571429 -0.0000000), wk = 0.0014577 k( 126) = ( 0.0714286 -0.3571429 0.0714286), wk = 0.0014577 k( 127) = ( 0.0714286 -0.3571429 0.1428571), wk = 0.0007289 k( 128) = ( 0.0714286 -0.3571429 0.3571429), wk = 0.0014577 k( 129) = ( 0.0714286 -0.3571429 0.4285714), wk = 0.0014577 k( 130) = ( 0.0714286 -0.3571429 -0.5000000), wk = 0.0014577 k( 131) = ( 0.0714286 -0.3571429 -0.4285714), wk = 0.0014577 k( 132) = ( 0.0714286 -0.3571429 -0.3571429), wk = 0.0007289 k( 133) = ( 0.0714286 -0.2857143 0.0000000), wk = 0.0014577 k( 134) = ( 0.0714286 -0.2857143 0.0714286), wk = 0.0014577 k( 135) = ( 0.0714286 -0.2857143 0.2857143), wk = 0.0014577 k( 136) = ( 0.0714286 -0.2857143 0.3571429), wk = 0.0014577 k( 137) = ( 0.0714286 -0.2857143 0.4285714), wk = 0.0014577 k( 138) = ( 0.0714286 -0.2857143 -0.5000000), wk = 0.0014577 k( 139) = ( 0.0714286 -0.2857143 -0.4285714), wk = 0.0014577 k( 140) = ( 0.0714286 -0.2142857 0.0000000), wk = 0.0014577 k( 141) = ( 0.0714286 -0.2142857 0.0714286), wk = 0.0007289 k( 142) = ( 0.0714286 -0.2142857 0.2142857), wk = 0.0014577 k( 143) = ( 0.0714286 -0.2142857 0.2857143), wk = 0.0014577 k( 144) = ( 0.0714286 -0.2142857 0.3571429), wk = 0.0014577 k( 145) = ( 0.0714286 -0.2142857 0.4285714), wk = 0.0014577 k( 146) = ( 0.0714286 -0.2142857 -0.5000000), wk = 0.0014577 k( 147) = ( 0.0714286 -0.2142857 -0.4285714), wk = 0.0007289 k( 148) = ( 0.0714286 -0.1428571 0.0000000), wk = 0.0014577 k( 149) = ( 0.0714286 -0.1428571 0.1428571), wk = 0.0014577 k( 150) = ( 0.0714286 -0.1428571 0.2142857), wk = 0.0014577 k( 151) = ( 0.0714286 -0.1428571 0.2857143), wk = 0.0014577 k( 152) = ( 0.0714286 -0.1428571 0.3571429), wk = 0.0014577 k( 153) = ( 0.0714286 -0.1428571 0.4285714), wk = 0.0014577 k( 154) = ( 0.0714286 -0.1428571 -0.5000000), wk = 0.0014577 k( 155) = ( 0.0714286 -0.0714286 0.0000000), wk = 0.0007289 k( 156) = ( 0.0714286 -0.0714286 0.0714286), wk = 0.0014577 k( 157) = ( 0.0714286 -0.0714286 0.1428571), wk = 0.0014577 k( 158) = ( 0.0714286 -0.0714286 0.2142857), wk = 0.0014577 k( 159) = ( 0.0714286 -0.0714286 0.2857143), wk = 0.0014577 k( 160) = ( 0.0714286 -0.0714286 0.3571429), wk = 0.0014577 k( 161) = ( 0.0714286 -0.0714286 0.4285714), wk = 0.0014577 k( 162) = ( 0.0714286 -0.0714286 -0.5000000), wk = 0.0007289 k( 163) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0014577 k( 164) = ( 0.1428571 0.0000000 0.0714286), wk = 0.0014577 k( 165) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0014577 k( 166) = ( 0.1428571 0.0000000 0.2142857), wk = 0.0014577 k( 167) = ( 0.1428571 0.0000000 0.2857143), wk = 0.0014577 k( 168) = ( 0.1428571 0.0000000 0.3571429), wk = 0.0014577 k( 169) = ( 0.1428571 0.0000000 0.4285714), wk = 0.0007289 k( 170) = ( 0.1428571 0.0000000 -0.0714286), wk = 0.0007289 k( 171) = ( 0.1428571 0.0714286 0.0000000), wk = 0.0014577 k( 172) = ( 0.1428571 0.0714286 0.0714286), wk = 0.0014577 k( 173) = ( 0.1428571 0.0714286 0.1428571), wk = 0.0014577 k( 174) = ( 0.1428571 0.0714286 0.2142857), wk = 0.0014577 k( 175) = ( 0.1428571 0.0714286 0.2857143), wk = 0.0014577 k( 176) = ( 0.1428571 0.0714286 0.3571429), wk = 0.0014577 k( 177) = ( 0.1428571 0.0714286 -0.1428571), wk = 0.0014577 k( 178) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0014577 k( 179) = ( 0.1428571 0.1428571 0.0714286), wk = 0.0014577 k( 180) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0014577 k( 181) = ( 0.1428571 0.1428571 0.2142857), wk = 0.0014577 k( 182) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0014577 k( 183) = ( 0.1428571 0.1428571 0.3571429), wk = 0.0007289 k( 184) = ( 0.1428571 0.1428571 -0.2142857), wk = 0.0014577 k( 185) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0007289 k( 186) = ( 0.1428571 0.2142857 0.0000000), wk = 0.0014577 k( 187) = ( 0.1428571 0.2142857 0.0714286), wk = 0.0014577 k( 188) = ( 0.1428571 0.2142857 0.1428571), wk = 0.0014577 k( 189) = ( 0.1428571 0.2142857 0.2142857), wk = 0.0014577 k( 190) = ( 0.1428571 0.2142857 0.2857143), wk = 0.0014577 k( 191) = ( 0.1428571 0.2142857 -0.2857143), wk = 0.0014577 k( 192) = ( 0.1428571 0.2142857 -0.2142857), wk = 0.0014577 k( 193) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0014577 k( 194) = ( 0.1428571 0.2857143 0.0714286), wk = 0.0014577 k( 195) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0014577 k( 196) = ( 0.1428571 0.2857143 0.2142857), wk = 0.0014577 k( 197) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0007289 k( 198) = ( 0.1428571 0.2857143 -0.3571429), wk = 0.0014577 k( 199) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0014577 k( 200) = ( 0.1428571 0.2857143 -0.2142857), wk = 0.0007289 k( 201) = ( 0.1428571 0.3571429 0.0000000), wk = 0.0014577 k( 202) = ( 0.1428571 0.3571429 0.0714286), wk = 0.0014577 k( 203) = ( 0.1428571 0.3571429 0.1428571), wk = 0.0014577 k( 204) = ( 0.1428571 0.3571429 0.2142857), wk = 0.0014577 k( 205) = ( 0.1428571 0.3571429 -0.4285714), wk = 0.0014577 k( 206) = ( 0.1428571 0.3571429 -0.3571429), wk = 0.0014577 k( 207) = ( 0.1428571 0.3571429 -0.2857143), wk = 0.0014577 k( 208) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0014577 k( 209) = ( 0.1428571 0.4285714 0.0714286), wk = 0.0014577 k( 210) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0014577 k( 211) = ( 0.1428571 0.4285714 0.2142857), wk = 0.0007289 k( 212) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0014577 k( 213) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0014577 k( 214) = ( 0.1428571 0.4285714 -0.3571429), wk = 0.0014577 k( 215) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0007289 k( 216) = ( 0.1428571 -0.5000000 -0.0000000), wk = 0.0014577 k( 217) = ( 0.1428571 -0.5000000 0.0714286), wk = 0.0014577 k( 218) = ( 0.1428571 -0.5000000 0.1428571), wk = 0.0014577 k( 219) = ( 0.1428571 -0.5000000 0.4285714), wk = 0.0014577 k( 220) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0014577 k( 221) = ( 0.1428571 -0.5000000 -0.4285714), wk = 0.0014577 k( 222) = ( 0.1428571 -0.5000000 -0.3571429), wk = 0.0014577 k( 223) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0014577 k( 224) = ( 0.1428571 -0.4285714 0.0714286), wk = 0.0014577 k( 225) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0007289 k( 226) = ( 0.1428571 -0.4285714 0.3571429), wk = 0.0014577 k( 227) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0014577 k( 228) = ( 0.1428571 -0.4285714 -0.5000000), wk = 0.0014577 k( 229) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0014577 k( 230) = ( 0.1428571 -0.4285714 -0.3571429), wk = 0.0007289 k( 231) = ( 0.1428571 -0.3571429 0.0000000), wk = 0.0014577 k( 232) = ( 0.1428571 -0.3571429 0.0714286), wk = 0.0014577 k( 233) = ( 0.1428571 -0.3571429 0.2857143), wk = 0.0014577 k( 234) = ( 0.1428571 -0.3571429 0.3571429), wk = 0.0014577 k( 235) = ( 0.1428571 -0.3571429 0.4285714), wk = 0.0014577 k( 236) = ( 0.1428571 -0.3571429 -0.5000000), wk = 0.0014577 k( 237) = ( 0.1428571 -0.3571429 -0.4285714), wk = 0.0014577 k( 238) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0014577 k( 239) = ( 0.1428571 -0.2857143 0.0714286), wk = 0.0007289 k( 240) = ( 0.1428571 -0.2857143 0.2142857), wk = 0.0014577 k( 241) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0014577 k( 242) = ( 0.1428571 -0.2857143 0.3571429), wk = 0.0014577 k( 243) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0014577 k( 244) = ( 0.1428571 -0.2857143 -0.5000000), wk = 0.0014577 k( 245) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0007289 k( 246) = ( 0.1428571 -0.2142857 0.0000000), wk = 0.0014577 k( 247) = ( 0.1428571 -0.2142857 0.1428571), wk = 0.0014577 k( 248) = ( 0.1428571 -0.2142857 0.2142857), wk = 0.0014577 k( 249) = ( 0.1428571 -0.2142857 0.2857143), wk = 0.0014577 k( 250) = ( 0.1428571 -0.2142857 0.3571429), wk = 0.0014577 k( 251) = ( 0.1428571 -0.2142857 0.4285714), wk = 0.0014577 k( 252) = ( 0.1428571 -0.2142857 -0.5000000), wk = 0.0014577 k( 253) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0007289 k( 254) = ( 0.1428571 -0.1428571 0.0714286), wk = 0.0014577 k( 255) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0014577 k( 256) = ( 0.1428571 -0.1428571 0.2142857), wk = 0.0014577 k( 257) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0014577 k( 258) = ( 0.1428571 -0.1428571 0.3571429), wk = 0.0014577 k( 259) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0014577 k( 260) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0007289 k( 261) = ( 0.1428571 -0.0714286 0.0000000), wk = 0.0014577 k( 262) = ( 0.1428571 -0.0714286 0.0714286), wk = 0.0014577 k( 263) = ( 0.1428571 -0.0714286 0.1428571), wk = 0.0014577 k( 264) = ( 0.1428571 -0.0714286 0.2142857), wk = 0.0014577 k( 265) = ( 0.1428571 -0.0714286 0.2857143), wk = 0.0014577 k( 266) = ( 0.1428571 -0.0714286 0.3571429), wk = 0.0014577 k( 267) = ( 0.1428571 -0.0714286 0.4285714), wk = 0.0014577 k( 268) = ( 0.2142857 -0.0000000 0.0000000), wk = 0.0014577 k( 269) = ( 0.2142857 -0.0000000 0.0714286), wk = 0.0014577 k( 270) = ( 0.2142857 -0.0000000 0.1428571), wk = 0.0014577 k( 271) = ( 0.2142857 -0.0000000 0.2142857), wk = 0.0014577 k( 272) = ( 0.2142857 -0.0000000 0.2857143), wk = 0.0014577 k( 273) = ( 0.2142857 -0.0000000 0.3571429), wk = 0.0014577 k( 274) = ( 0.2142857 -0.0000000 -0.1428571), wk = 0.0014577 k( 275) = ( 0.2142857 0.0714286 -0.0000000), wk = 0.0014577 k( 276) = ( 0.2142857 0.0714286 0.0714286), wk = 0.0014577 k( 277) = ( 0.2142857 0.0714286 0.1428571), wk = 0.0014577 k( 278) = ( 0.2142857 0.0714286 0.2142857), wk = 0.0014577 k( 279) = ( 0.2142857 0.0714286 0.2857143), wk = 0.0014577 k( 280) = ( 0.2142857 0.0714286 0.3571429), wk = 0.0007289 k( 281) = ( 0.2142857 0.0714286 -0.2142857), wk = 0.0014577 k( 282) = ( 0.2142857 0.0714286 -0.1428571), wk = 0.0007289 k( 283) = ( 0.2142857 0.1428571 0.0000000), wk = 0.0014577 k( 284) = ( 0.2142857 0.1428571 0.0714286), wk = 0.0014577 k( 285) = ( 0.2142857 0.1428571 0.1428571), wk = 0.0014577 k( 286) = ( 0.2142857 0.1428571 0.2142857), wk = 0.0014577 k( 287) = ( 0.2142857 0.1428571 0.2857143), wk = 0.0014577 k( 288) = ( 0.2142857 0.1428571 -0.2857143), wk = 0.0014577 k( 289) = ( 0.2142857 0.1428571 -0.2142857), wk = 0.0014577 k( 290) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0014577 k( 291) = ( 0.2142857 0.2142857 0.0714286), wk = 0.0014577 k( 292) = ( 0.2142857 0.2142857 0.1428571), wk = 0.0014577 k( 293) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0014577 k( 294) = ( 0.2142857 0.2142857 0.2857143), wk = 0.0007289 k( 295) = ( 0.2142857 0.2142857 -0.3571429), wk = 0.0014577 k( 296) = ( 0.2142857 0.2142857 -0.2857143), wk = 0.0014577 k( 297) = ( 0.2142857 0.2142857 -0.2142857), wk = 0.0007289 k( 298) = ( 0.2142857 0.2857143 0.0000000), wk = 0.0014577 k( 299) = ( 0.2142857 0.2857143 0.0714286), wk = 0.0014577 k( 300) = ( 0.2142857 0.2857143 0.1428571), wk = 0.0014577 k( 301) = ( 0.2142857 0.2857143 0.2142857), wk = 0.0014577 k( 302) = ( 0.2142857 0.2857143 -0.4285714), wk = 0.0014577 k( 303) = ( 0.2142857 0.2857143 -0.3571429), wk = 0.0014577 k( 304) = ( 0.2142857 0.2857143 -0.2857143), wk = 0.0014577 k( 305) = ( 0.2142857 0.3571429 -0.0000000), wk = 0.0014577 k( 306) = ( 0.2142857 0.3571429 0.0714286), wk = 0.0014577 k( 307) = ( 0.2142857 0.3571429 0.1428571), wk = 0.0014577 k( 308) = ( 0.2142857 0.3571429 0.2142857), wk = 0.0007289 k( 309) = ( 0.2142857 0.3571429 -0.5000000), wk = 0.0014577 k( 310) = ( 0.2142857 0.3571429 -0.4285714), wk = 0.0014577 k( 311) = ( 0.2142857 0.3571429 -0.3571429), wk = 0.0014577 k( 312) = ( 0.2142857 0.3571429 -0.2857143), wk = 0.0007289 k( 313) = ( 0.2142857 0.4285714 0.0000000), wk = 0.0014577 k( 314) = ( 0.2142857 0.4285714 0.0714286), wk = 0.0014577 k( 315) = ( 0.2142857 0.4285714 0.1428571), wk = 0.0014577 k( 316) = ( 0.2142857 0.4285714 0.4285714), wk = 0.0014577 k( 317) = ( 0.2142857 0.4285714 -0.5000000), wk = 0.0014577 k( 318) = ( 0.2142857 0.4285714 -0.4285714), wk = 0.0014577 k( 319) = ( 0.2142857 0.4285714 -0.3571429), wk = 0.0014577 k( 320) = ( 0.2142857 -0.5000000 0.0000000), wk = 0.0014577 k( 321) = ( 0.2142857 -0.5000000 0.0714286), wk = 0.0014577 k( 322) = ( 0.2142857 -0.5000000 0.1428571), wk = 0.0007289 k( 323) = ( 0.2142857 -0.5000000 0.3571429), wk = 0.0014577 k( 324) = ( 0.2142857 -0.5000000 0.4285714), wk = 0.0014577 k( 325) = ( 0.2142857 -0.5000000 -0.5000000), wk = 0.0014577 k( 326) = ( 0.2142857 -0.5000000 -0.4285714), wk = 0.0014577 k( 327) = ( 0.2142857 -0.5000000 -0.3571429), wk = 0.0007289 k( 328) = ( 0.2142857 -0.4285714 0.0000000), wk = 0.0014577 k( 329) = ( 0.2142857 -0.4285714 0.0714286), wk = 0.0014577 k( 330) = ( 0.2142857 -0.4285714 0.2857143), wk = 0.0014577 k( 331) = ( 0.2142857 -0.4285714 0.3571429), wk = 0.0014577 k( 332) = ( 0.2142857 -0.4285714 0.4285714), wk = 0.0014577 k( 333) = ( 0.2142857 -0.4285714 -0.5000000), wk = 0.0014577 k( 334) = ( 0.2142857 -0.4285714 -0.4285714), wk = 0.0014577 k( 335) = ( 0.2142857 -0.3571429 -0.0000000), wk = 0.0014577 k( 336) = ( 0.2142857 -0.3571429 0.0714286), wk = 0.0007289 k( 337) = ( 0.2142857 -0.3571429 0.2142857), wk = 0.0014577 k( 338) = ( 0.2142857 -0.3571429 0.2857143), wk = 0.0014577 k( 339) = ( 0.2142857 -0.3571429 0.3571429), wk = 0.0014577 k( 340) = ( 0.2142857 -0.3571429 0.4285714), wk = 0.0014577 k( 341) = ( 0.2142857 -0.3571429 -0.5000000), wk = 0.0014577 k( 342) = ( 0.2142857 -0.3571429 -0.4285714), wk = 0.0007289 k( 343) = ( 0.2142857 -0.2857143 -0.0000000), wk = 0.0014577 k( 344) = ( 0.2142857 -0.2857143 0.1428571), wk = 0.0014577 k( 345) = ( 0.2142857 -0.2857143 0.2142857), wk = 0.0014577 k( 346) = ( 0.2142857 -0.2857143 0.2857143), wk = 0.0014577 k( 347) = ( 0.2142857 -0.2857143 0.3571429), wk = 0.0014577 k( 348) = ( 0.2142857 -0.2857143 0.4285714), wk = 0.0014577 k( 349) = ( 0.2142857 -0.2857143 -0.5000000), wk = 0.0014577 k( 350) = ( 0.2142857 -0.2142857 -0.0000000), wk = 0.0007289 k( 351) = ( 0.2142857 -0.2142857 0.0714286), wk = 0.0014577 k( 352) = ( 0.2142857 -0.2142857 0.1428571), wk = 0.0014577 k( 353) = ( 0.2142857 -0.2142857 0.2142857), wk = 0.0014577 k( 354) = ( 0.2142857 -0.2142857 0.2857143), wk = 0.0014577 k( 355) = ( 0.2142857 -0.2142857 0.3571429), wk = 0.0014577 k( 356) = ( 0.2142857 -0.2142857 0.4285714), wk = 0.0014577 k( 357) = ( 0.2142857 -0.2142857 -0.5000000), wk = 0.0007289 k( 358) = ( 0.2142857 -0.1428571 0.0000000), wk = 0.0014577 k( 359) = ( 0.2142857 -0.1428571 0.0714286), wk = 0.0014577 k( 360) = ( 0.2142857 -0.1428571 0.1428571), wk = 0.0014577 k( 361) = ( 0.2142857 -0.1428571 0.2142857), wk = 0.0014577 k( 362) = ( 0.2142857 -0.1428571 0.2857143), wk = 0.0014577 k( 363) = ( 0.2142857 -0.1428571 0.3571429), wk = 0.0014577 k( 364) = ( 0.2142857 -0.1428571 0.4285714), wk = 0.0014577 k( 365) = ( 0.2142857 -0.0714286 0.0000000), wk = 0.0014577 k( 366) = ( 0.2142857 -0.0714286 0.0714286), wk = 0.0014577 k( 367) = ( 0.2142857 -0.0714286 0.1428571), wk = 0.0014577 k( 368) = ( 0.2142857 -0.0714286 0.2142857), wk = 0.0014577 k( 369) = ( 0.2142857 -0.0714286 0.2857143), wk = 0.0014577 k( 370) = ( 0.2142857 -0.0714286 0.3571429), wk = 0.0014577 k( 371) = ( 0.2142857 -0.0714286 0.4285714), wk = 0.0007289 k( 372) = ( 0.2142857 -0.0714286 -0.0714286), wk = 0.0007289 k( 373) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0014577 k( 374) = ( 0.2857143 0.0000000 0.0714286), wk = 0.0014577 k( 375) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0014577 k( 376) = ( 0.2857143 0.0000000 0.2142857), wk = 0.0014577 k( 377) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0014577 k( 378) = ( 0.2857143 0.0000000 0.3571429), wk = 0.0007289 k( 379) = ( 0.2857143 0.0000000 -0.2142857), wk = 0.0014577 k( 380) = ( 0.2857143 0.0000000 -0.1428571), wk = 0.0007289 k( 381) = ( 0.2857143 0.0714286 0.0000000), wk = 0.0014577 k( 382) = ( 0.2857143 0.0714286 0.0714286), wk = 0.0014577 k( 383) = ( 0.2857143 0.0714286 0.1428571), wk = 0.0014577 k( 384) = ( 0.2857143 0.0714286 0.2142857), wk = 0.0014577 k( 385) = ( 0.2857143 0.0714286 0.2857143), wk = 0.0014577 k( 386) = ( 0.2857143 0.0714286 -0.2857143), wk = 0.0014577 k( 387) = ( 0.2857143 0.0714286 -0.2142857), wk = 0.0014577 k( 388) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0014577 k( 389) = ( 0.2857143 0.1428571 0.0714286), wk = 0.0014577 k( 390) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0014577 k( 391) = ( 0.2857143 0.1428571 0.2142857), wk = 0.0014577 k( 392) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0007289 k( 393) = ( 0.2857143 0.1428571 -0.3571429), wk = 0.0014577 k( 394) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0014577 k( 395) = ( 0.2857143 0.1428571 -0.2142857), wk = 0.0007289 k( 396) = ( 0.2857143 0.2142857 0.0000000), wk = 0.0014577 k( 397) = ( 0.2857143 0.2142857 0.0714286), wk = 0.0014577 k( 398) = ( 0.2857143 0.2142857 0.1428571), wk = 0.0014577 k( 399) = ( 0.2857143 0.2142857 0.2142857), wk = 0.0014577 k( 400) = ( 0.2857143 0.2142857 -0.4285714), wk = 0.0014577 k( 401) = ( 0.2857143 0.2142857 -0.3571429), wk = 0.0014577 k( 402) = ( 0.2857143 0.2142857 -0.2857143), wk = 0.0014577 k( 403) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0014577 k( 404) = ( 0.2857143 0.2857143 0.0714286), wk = 0.0014577 k( 405) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0014577 k( 406) = ( 0.2857143 0.2857143 0.2142857), wk = 0.0007289 k( 407) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0014577 k( 408) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0014577 k( 409) = ( 0.2857143 0.2857143 -0.3571429), wk = 0.0014577 k( 410) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0007289 k( 411) = ( 0.2857143 0.3571429 0.0000000), wk = 0.0014577 k( 412) = ( 0.2857143 0.3571429 0.0714286), wk = 0.0014577 k( 413) = ( 0.2857143 0.3571429 0.1428571), wk = 0.0014577 k( 414) = ( 0.2857143 0.3571429 0.4285714), wk = 0.0014577 k( 415) = ( 0.2857143 0.3571429 -0.5000000), wk = 0.0014577 k( 416) = ( 0.2857143 0.3571429 -0.4285714), wk = 0.0014577 k( 417) = ( 0.2857143 0.3571429 -0.3571429), wk = 0.0014577 k( 418) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0014577 k( 419) = ( 0.2857143 0.4285714 0.0714286), wk = 0.0014577 k( 420) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0007289 k( 421) = ( 0.2857143 0.4285714 0.3571429), wk = 0.0014577 k( 422) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0014577 k( 423) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0014577 k( 424) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0014577 k( 425) = ( 0.2857143 0.4285714 -0.3571429), wk = 0.0007289 k( 426) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0014577 k( 427) = ( 0.2857143 -0.5000000 0.0714286), wk = 0.0014577 k( 428) = ( 0.2857143 -0.5000000 0.2857143), wk = 0.0014577 k( 429) = ( 0.2857143 -0.5000000 0.3571429), wk = 0.0014577 k( 430) = ( 0.2857143 -0.5000000 0.4285714), wk = 0.0014577 k( 431) = ( 0.2857143 -0.5000000 -0.5000000), wk = 0.0014577 k( 432) = ( 0.2857143 -0.5000000 -0.4285714), wk = 0.0014577 k( 433) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0014577 k( 434) = ( 0.2857143 -0.4285714 0.0714286), wk = 0.0007289 k( 435) = ( 0.2857143 -0.4285714 0.2142857), wk = 0.0014577 k( 436) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0014577 k( 437) = ( 0.2857143 -0.4285714 0.3571429), wk = 0.0014577 k( 438) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0014577 k( 439) = ( 0.2857143 -0.4285714 -0.5000000), wk = 0.0014577 k( 440) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0007289 k( 441) = ( 0.2857143 -0.3571429 0.0000000), wk = 0.0014577 k( 442) = ( 0.2857143 -0.3571429 0.1428571), wk = 0.0014577 k( 443) = ( 0.2857143 -0.3571429 0.2142857), wk = 0.0014577 k( 444) = ( 0.2857143 -0.3571429 0.2857143), wk = 0.0014577 k( 445) = ( 0.2857143 -0.3571429 0.3571429), wk = 0.0014577 k( 446) = ( 0.2857143 -0.3571429 0.4285714), wk = 0.0014577 k( 447) = ( 0.2857143 -0.3571429 -0.5000000), wk = 0.0014577 k( 448) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0007289 k( 449) = ( 0.2857143 -0.2857143 0.0714286), wk = 0.0014577 k( 450) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0014577 k( 451) = ( 0.2857143 -0.2857143 0.2142857), wk = 0.0014577 k( 452) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0014577 k( 453) = ( 0.2857143 -0.2857143 0.3571429), wk = 0.0014577 k( 454) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0014577 k( 455) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0007289 k( 456) = ( 0.2857143 -0.2142857 0.0000000), wk = 0.0014577 k( 457) = ( 0.2857143 -0.2142857 0.0714286), wk = 0.0014577 k( 458) = ( 0.2857143 -0.2142857 0.1428571), wk = 0.0014577 k( 459) = ( 0.2857143 -0.2142857 0.2142857), wk = 0.0014577 k( 460) = ( 0.2857143 -0.2142857 0.2857143), wk = 0.0014577 k( 461) = ( 0.2857143 -0.2142857 0.3571429), wk = 0.0014577 k( 462) = ( 0.2857143 -0.2142857 0.4285714), wk = 0.0014577 k( 463) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0014577 k( 464) = ( 0.2857143 -0.1428571 0.0714286), wk = 0.0014577 k( 465) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0014577 k( 466) = ( 0.2857143 -0.1428571 0.2142857), wk = 0.0014577 k( 467) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0014577 k( 468) = ( 0.2857143 -0.1428571 0.3571429), wk = 0.0014577 k( 469) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0007289 k( 470) = ( 0.2857143 -0.1428571 -0.0714286), wk = 0.0007289 k( 471) = ( 0.2857143 -0.0714286 -0.0000000), wk = 0.0014577 k( 472) = ( 0.2857143 -0.0714286 0.0714286), wk = 0.0014577 k( 473) = ( 0.2857143 -0.0714286 0.1428571), wk = 0.0014577 k( 474) = ( 0.2857143 -0.0714286 0.2142857), wk = 0.0014577 k( 475) = ( 0.2857143 -0.0714286 0.2857143), wk = 0.0014577 k( 476) = ( 0.2857143 -0.0714286 0.3571429), wk = 0.0014577 k( 477) = ( 0.2857143 -0.0714286 -0.1428571), wk = 0.0014577 k( 478) = ( 0.3571429 0.0000000 0.0000000), wk = 0.0014577 k( 479) = ( 0.3571429 0.0000000 0.0714286), wk = 0.0014577 k( 480) = ( 0.3571429 0.0000000 0.1428571), wk = 0.0014577 k( 481) = ( 0.3571429 0.0000000 0.2142857), wk = 0.0014577 k( 482) = ( 0.3571429 0.0000000 0.2857143), wk = 0.0014577 k( 483) = ( 0.3571429 0.0000000 -0.2857143), wk = 0.0014577 k( 484) = ( 0.3571429 0.0000000 -0.2142857), wk = 0.0014577 k( 485) = ( 0.3571429 0.0714286 0.0000000), wk = 0.0014577 k( 486) = ( 0.3571429 0.0714286 0.0714286), wk = 0.0014577 k( 487) = ( 0.3571429 0.0714286 0.1428571), wk = 0.0014577 k( 488) = ( 0.3571429 0.0714286 0.2142857), wk = 0.0014577 k( 489) = ( 0.3571429 0.0714286 0.2857143), wk = 0.0007289 k( 490) = ( 0.3571429 0.0714286 -0.3571429), wk = 0.0014577 k( 491) = ( 0.3571429 0.0714286 -0.2857143), wk = 0.0014577 k( 492) = ( 0.3571429 0.0714286 -0.2142857), wk = 0.0007289 k( 493) = ( 0.3571429 0.1428571 0.0000000), wk = 0.0014577 k( 494) = ( 0.3571429 0.1428571 0.0714286), wk = 0.0014577 k( 495) = ( 0.3571429 0.1428571 0.1428571), wk = 0.0014577 k( 496) = ( 0.3571429 0.1428571 0.2142857), wk = 0.0014577 k( 497) = ( 0.3571429 0.1428571 -0.4285714), wk = 0.0014577 k( 498) = ( 0.3571429 0.1428571 -0.3571429), wk = 0.0014577 k( 499) = ( 0.3571429 0.1428571 -0.2857143), wk = 0.0014577 k( 500) = ( 0.3571429 0.2142857 0.0000000), wk = 0.0014577 k( 501) = ( 0.3571429 0.2142857 0.0714286), wk = 0.0014577 k( 502) = ( 0.3571429 0.2142857 0.1428571), wk = 0.0014577 k( 503) = ( 0.3571429 0.2142857 0.2142857), wk = 0.0007289 k( 504) = ( 0.3571429 0.2142857 -0.5000000), wk = 0.0014577 k( 505) = ( 0.3571429 0.2142857 -0.4285714), wk = 0.0014577 k( 506) = ( 0.3571429 0.2142857 -0.3571429), wk = 0.0014577 k( 507) = ( 0.3571429 0.2142857 -0.2857143), wk = 0.0007289 k( 508) = ( 0.3571429 0.2857143 0.0000000), wk = 0.0014577 k( 509) = ( 0.3571429 0.2857143 0.0714286), wk = 0.0014577 k( 510) = ( 0.3571429 0.2857143 0.1428571), wk = 0.0014577 k( 511) = ( 0.3571429 0.2857143 0.4285714), wk = 0.0014577 k( 512) = ( 0.3571429 0.2857143 -0.5000000), wk = 0.0014577 k( 513) = ( 0.3571429 0.2857143 -0.4285714), wk = 0.0014577 k( 514) = ( 0.3571429 0.2857143 -0.3571429), wk = 0.0014577 k( 515) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0014577 k( 516) = ( 0.3571429 0.3571429 0.0714286), wk = 0.0014577 k( 517) = ( 0.3571429 0.3571429 0.1428571), wk = 0.0007289 k( 518) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0014577 k( 519) = ( 0.3571429 0.3571429 0.4285714), wk = 0.0014577 k( 520) = ( 0.3571429 0.3571429 -0.5000000), wk = 0.0014577 k( 521) = ( 0.3571429 0.3571429 -0.4285714), wk = 0.0014577 k( 522) = ( 0.3571429 0.3571429 -0.3571429), wk = 0.0007289 k( 523) = ( 0.3571429 0.4285714 0.0000000), wk = 0.0014577 k( 524) = ( 0.3571429 0.4285714 0.0714286), wk = 0.0014577 k( 525) = ( 0.3571429 0.4285714 0.2857143), wk = 0.0014577 k( 526) = ( 0.3571429 0.4285714 0.3571429), wk = 0.0014577 k( 527) = ( 0.3571429 0.4285714 0.4285714), wk = 0.0014577 k( 528) = ( 0.3571429 0.4285714 -0.5000000), wk = 0.0014577 k( 529) = ( 0.3571429 0.4285714 -0.4285714), wk = 0.0014577 k( 530) = ( 0.3571429 -0.5000000 -0.0000000), wk = 0.0014577 k( 531) = ( 0.3571429 -0.5000000 0.0714286), wk = 0.0007289 k( 532) = ( 0.3571429 -0.5000000 0.2142857), wk = 0.0014577 k( 533) = ( 0.3571429 -0.5000000 0.2857143), wk = 0.0014577 k( 534) = ( 0.3571429 -0.5000000 0.3571429), wk = 0.0014577 k( 535) = ( 0.3571429 -0.5000000 0.4285714), wk = 0.0014577 k( 536) = ( 0.3571429 -0.5000000 -0.5000000), wk = 0.0014577 k( 537) = ( 0.3571429 -0.5000000 -0.4285714), wk = 0.0007289 k( 538) = ( 0.3571429 -0.4285714 -0.0000000), wk = 0.0014577 k( 539) = ( 0.3571429 -0.4285714 0.1428571), wk = 0.0014577 k( 540) = ( 0.3571429 -0.4285714 0.2142857), wk = 0.0014577 k( 541) = ( 0.3571429 -0.4285714 0.2857143), wk = 0.0014577 k( 542) = ( 0.3571429 -0.4285714 0.3571429), wk = 0.0014577 k( 543) = ( 0.3571429 -0.4285714 0.4285714), wk = 0.0014577 k( 544) = ( 0.3571429 -0.4285714 -0.5000000), wk = 0.0014577 k( 545) = ( 0.3571429 -0.3571429 0.0000000), wk = 0.0007289 k( 546) = ( 0.3571429 -0.3571429 0.0714286), wk = 0.0014577 k( 547) = ( 0.3571429 -0.3571429 0.1428571), wk = 0.0014577 k( 548) = ( 0.3571429 -0.3571429 0.2142857), wk = 0.0014577 k( 549) = ( 0.3571429 -0.3571429 0.2857143), wk = 0.0014577 k( 550) = ( 0.3571429 -0.3571429 0.3571429), wk = 0.0014577 k( 551) = ( 0.3571429 -0.3571429 0.4285714), wk = 0.0014577 k( 552) = ( 0.3571429 -0.3571429 -0.5000000), wk = 0.0007289 k( 553) = ( 0.3571429 -0.2857143 -0.0000000), wk = 0.0014577 k( 554) = ( 0.3571429 -0.2857143 0.0714286), wk = 0.0014577 k( 555) = ( 0.3571429 -0.2857143 0.1428571), wk = 0.0014577 k( 556) = ( 0.3571429 -0.2857143 0.2142857), wk = 0.0014577 k( 557) = ( 0.3571429 -0.2857143 0.2857143), wk = 0.0014577 k( 558) = ( 0.3571429 -0.2857143 0.3571429), wk = 0.0014577 k( 559) = ( 0.3571429 -0.2857143 0.4285714), wk = 0.0014577 k( 560) = ( 0.3571429 -0.2142857 -0.0000000), wk = 0.0014577 k( 561) = ( 0.3571429 -0.2142857 0.0714286), wk = 0.0014577 k( 562) = ( 0.3571429 -0.2142857 0.1428571), wk = 0.0014577 k( 563) = ( 0.3571429 -0.2142857 0.2142857), wk = 0.0014577 k( 564) = ( 0.3571429 -0.2142857 0.2857143), wk = 0.0014577 k( 565) = ( 0.3571429 -0.2142857 0.3571429), wk = 0.0014577 k( 566) = ( 0.3571429 -0.2142857 0.4285714), wk = 0.0007289 k( 567) = ( 0.3571429 -0.2142857 -0.0714286), wk = 0.0007289 k( 568) = ( 0.3571429 -0.1428571 0.0000000), wk = 0.0014577 k( 569) = ( 0.3571429 -0.1428571 0.0714286), wk = 0.0014577 k( 570) = ( 0.3571429 -0.1428571 0.1428571), wk = 0.0014577 k( 571) = ( 0.3571429 -0.1428571 0.2142857), wk = 0.0014577 k( 572) = ( 0.3571429 -0.1428571 0.2857143), wk = 0.0014577 k( 573) = ( 0.3571429 -0.1428571 0.3571429), wk = 0.0014577 k( 574) = ( 0.3571429 -0.1428571 -0.1428571), wk = 0.0014577 k( 575) = ( 0.3571429 -0.0714286 0.0000000), wk = 0.0014577 k( 576) = ( 0.3571429 -0.0714286 0.0714286), wk = 0.0014577 k( 577) = ( 0.3571429 -0.0714286 0.1428571), wk = 0.0014577 k( 578) = ( 0.3571429 -0.0714286 0.2142857), wk = 0.0014577 k( 579) = ( 0.3571429 -0.0714286 0.2857143), wk = 0.0014577 k( 580) = ( 0.3571429 -0.0714286 0.3571429), wk = 0.0007289 k( 581) = ( 0.3571429 -0.0714286 -0.2142857), wk = 0.0014577 k( 582) = ( 0.3571429 -0.0714286 -0.1428571), wk = 0.0007289 k( 583) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0014577 k( 584) = ( 0.4285714 -0.0000000 0.0714286), wk = 0.0014577 k( 585) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0014577 k( 586) = ( 0.4285714 -0.0000000 0.2142857), wk = 0.0014577 k( 587) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0007289 k( 588) = ( 0.4285714 -0.0000000 -0.3571429), wk = 0.0014577 k( 589) = ( 0.4285714 -0.0000000 -0.2857143), wk = 0.0014577 k( 590) = ( 0.4285714 -0.0000000 -0.2142857), wk = 0.0007289 k( 591) = ( 0.4285714 0.0714286 0.0000000), wk = 0.0014577 k( 592) = ( 0.4285714 0.0714286 0.0714286), wk = 0.0014577 k( 593) = ( 0.4285714 0.0714286 0.1428571), wk = 0.0014577 k( 594) = ( 0.4285714 0.0714286 0.2142857), wk = 0.0014577 k( 595) = ( 0.4285714 0.0714286 -0.4285714), wk = 0.0014577 k( 596) = ( 0.4285714 0.0714286 -0.3571429), wk = 0.0014577 k( 597) = ( 0.4285714 0.0714286 -0.2857143), wk = 0.0014577 k( 598) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0014577 k( 599) = ( 0.4285714 0.1428571 0.0714286), wk = 0.0014577 k( 600) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0014577 k( 601) = ( 0.4285714 0.1428571 0.2142857), wk = 0.0007289 k( 602) = ( 0.4285714 0.1428571 -0.5000000), wk = 0.0014577 k( 603) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0014577 k( 604) = ( 0.4285714 0.1428571 -0.3571429), wk = 0.0014577 k( 605) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0007289 k( 606) = ( 0.4285714 0.2142857 0.0000000), wk = 0.0014577 k( 607) = ( 0.4285714 0.2142857 0.0714286), wk = 0.0014577 k( 608) = ( 0.4285714 0.2142857 0.1428571), wk = 0.0014577 k( 609) = ( 0.4285714 0.2142857 0.4285714), wk = 0.0014577 k( 610) = ( 0.4285714 0.2142857 -0.5000000), wk = 0.0014577 k( 611) = ( 0.4285714 0.2142857 -0.4285714), wk = 0.0014577 k( 612) = ( 0.4285714 0.2142857 -0.3571429), wk = 0.0014577 k( 613) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0014577 k( 614) = ( 0.4285714 0.2857143 0.0714286), wk = 0.0014577 k( 615) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0007289 k( 616) = ( 0.4285714 0.2857143 0.3571429), wk = 0.0014577 k( 617) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0014577 k( 618) = ( 0.4285714 0.2857143 -0.5000000), wk = 0.0014577 k( 619) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0014577 k( 620) = ( 0.4285714 0.2857143 -0.3571429), wk = 0.0007289 k( 621) = ( 0.4285714 0.3571429 0.0000000), wk = 0.0014577 k( 622) = ( 0.4285714 0.3571429 0.0714286), wk = 0.0014577 k( 623) = ( 0.4285714 0.3571429 0.2857143), wk = 0.0014577 k( 624) = ( 0.4285714 0.3571429 0.3571429), wk = 0.0014577 k( 625) = ( 0.4285714 0.3571429 0.4285714), wk = 0.0014577 k( 626) = ( 0.4285714 0.3571429 -0.5000000), wk = 0.0014577 k( 627) = ( 0.4285714 0.3571429 -0.4285714), wk = 0.0014577 k( 628) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0014577 k( 629) = ( 0.4285714 0.4285714 0.0714286), wk = 0.0007289 k( 630) = ( 0.4285714 0.4285714 0.2142857), wk = 0.0014577 k( 631) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0014577 k( 632) = ( 0.4285714 0.4285714 0.3571429), wk = 0.0014577 k( 633) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0014577 k( 634) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0014577 k( 635) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0007289 k( 636) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0014577 k( 637) = ( 0.4285714 -0.5000000 0.1428571), wk = 0.0014577 k( 638) = ( 0.4285714 -0.5000000 0.2142857), wk = 0.0014577 k( 639) = ( 0.4285714 -0.5000000 0.2857143), wk = 0.0014577 k( 640) = ( 0.4285714 -0.5000000 0.3571429), wk = 0.0014577 k( 641) = ( 0.4285714 -0.5000000 0.4285714), wk = 0.0014577 k( 642) = ( 0.4285714 -0.5000000 -0.5000000), wk = 0.0014577 k( 643) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0007289 k( 644) = ( 0.4285714 -0.4285714 0.0714286), wk = 0.0014577 k( 645) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0014577 k( 646) = ( 0.4285714 -0.4285714 0.2142857), wk = 0.0014577 k( 647) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0014577 k( 648) = ( 0.4285714 -0.4285714 0.3571429), wk = 0.0014577 k( 649) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0014577 k( 650) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0007289 k( 651) = ( 0.4285714 -0.3571429 0.0000000), wk = 0.0014577 k( 652) = ( 0.4285714 -0.3571429 0.0714286), wk = 0.0014577 k( 653) = ( 0.4285714 -0.3571429 0.1428571), wk = 0.0014577 k( 654) = ( 0.4285714 -0.3571429 0.2142857), wk = 0.0014577 k( 655) = ( 0.4285714 -0.3571429 0.2857143), wk = 0.0014577 k( 656) = ( 0.4285714 -0.3571429 0.3571429), wk = 0.0014577 k( 657) = ( 0.4285714 -0.3571429 0.4285714), wk = 0.0014577 k( 658) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0014577 k( 659) = ( 0.4285714 -0.2857143 0.0714286), wk = 0.0014577 k( 660) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0014577 k( 661) = ( 0.4285714 -0.2857143 0.2142857), wk = 0.0014577 k( 662) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0014577 k( 663) = ( 0.4285714 -0.2857143 0.3571429), wk = 0.0014577 k( 664) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0007289 k( 665) = ( 0.4285714 -0.2857143 -0.0714286), wk = 0.0007289 k( 666) = ( 0.4285714 -0.2142857 -0.0000000), wk = 0.0014577 k( 667) = ( 0.4285714 -0.2142857 0.0714286), wk = 0.0014577 k( 668) = ( 0.4285714 -0.2142857 0.1428571), wk = 0.0014577 k( 669) = ( 0.4285714 -0.2142857 0.2142857), wk = 0.0014577 k( 670) = ( 0.4285714 -0.2142857 0.2857143), wk = 0.0014577 k( 671) = ( 0.4285714 -0.2142857 0.3571429), wk = 0.0014577 k( 672) = ( 0.4285714 -0.2142857 -0.1428571), wk = 0.0014577 k( 673) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0014577 k( 674) = ( 0.4285714 -0.1428571 0.0714286), wk = 0.0014577 k( 675) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0014577 k( 676) = ( 0.4285714 -0.1428571 0.2142857), wk = 0.0014577 k( 677) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0014577 k( 678) = ( 0.4285714 -0.1428571 0.3571429), wk = 0.0007289 k( 679) = ( 0.4285714 -0.1428571 -0.2142857), wk = 0.0014577 k( 680) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0007289 k( 681) = ( 0.4285714 -0.0714286 0.0000000), wk = 0.0014577 k( 682) = ( 0.4285714 -0.0714286 0.0714286), wk = 0.0014577 k( 683) = ( 0.4285714 -0.0714286 0.1428571), wk = 0.0014577 k( 684) = ( 0.4285714 -0.0714286 0.2142857), wk = 0.0014577 k( 685) = ( 0.4285714 -0.0714286 0.2857143), wk = 0.0014577 k( 686) = ( 0.4285714 -0.0714286 -0.2857143), wk = 0.0014577 k( 687) = ( 0.4285714 -0.0714286 -0.2142857), wk = 0.0014577 k( 688) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0007289 k( 689) = ( -0.5000000 -0.0000000 0.0714286), wk = 0.0014577 k( 690) = ( -0.5000000 -0.0000000 0.1428571), wk = 0.0014577 k( 691) = ( -0.5000000 -0.0000000 0.2142857), wk = 0.0014577 k( 692) = ( -0.5000000 0.0714286 0.0000000), wk = 0.0014577 k( 693) = ( -0.5000000 0.0714286 0.0714286), wk = 0.0014577 k( 694) = ( -0.5000000 0.0714286 0.1428571), wk = 0.0014577 k( 695) = ( -0.5000000 0.0714286 0.2142857), wk = 0.0007289 k( 696) = ( -0.5000000 0.0714286 -0.5000000), wk = 0.0014577 k( 697) = ( -0.5000000 0.0714286 -0.4285714), wk = 0.0014577 k( 698) = ( -0.5000000 0.0714286 -0.3571429), wk = 0.0014577 k( 699) = ( -0.5000000 0.0714286 -0.2857143), wk = 0.0007289 k( 700) = ( -0.5000000 0.1428571 -0.0000000), wk = 0.0014577 k( 701) = ( -0.5000000 0.1428571 0.0714286), wk = 0.0014577 k( 702) = ( -0.5000000 0.1428571 0.1428571), wk = 0.0014577 k( 703) = ( -0.5000000 0.1428571 0.4285714), wk = 0.0014577 k( 704) = ( -0.5000000 0.1428571 -0.5000000), wk = 0.0014577 k( 705) = ( -0.5000000 0.1428571 -0.4285714), wk = 0.0014577 k( 706) = ( -0.5000000 0.1428571 -0.3571429), wk = 0.0014577 k( 707) = ( -0.5000000 0.2142857 0.0000000), wk = 0.0014577 k( 708) = ( -0.5000000 0.2142857 0.0714286), wk = 0.0014577 k( 709) = ( -0.5000000 0.2142857 0.1428571), wk = 0.0007289 k( 710) = ( -0.5000000 0.2142857 0.3571429), wk = 0.0014577 k( 711) = ( -0.5000000 0.2142857 0.4285714), wk = 0.0014577 k( 712) = ( -0.5000000 0.2142857 -0.5000000), wk = 0.0014577 k( 713) = ( -0.5000000 0.2142857 -0.4285714), wk = 0.0014577 k( 714) = ( -0.5000000 0.2142857 -0.3571429), wk = 0.0007289 k( 715) = ( -0.5000000 0.2857143 0.0000000), wk = 0.0014577 k( 716) = ( -0.5000000 0.2857143 0.0714286), wk = 0.0014577 k( 717) = ( -0.5000000 0.2857143 0.2857143), wk = 0.0014577 k( 718) = ( -0.5000000 0.2857143 0.3571429), wk = 0.0014577 k( 719) = ( -0.5000000 0.2857143 0.4285714), wk = 0.0014577 k( 720) = ( -0.5000000 0.2857143 -0.5000000), wk = 0.0014577 k( 721) = ( -0.5000000 0.2857143 -0.4285714), wk = 0.0014577 k( 722) = ( -0.5000000 0.3571429 -0.0000000), wk = 0.0014577 k( 723) = ( -0.5000000 0.3571429 0.0714286), wk = 0.0007289 k( 724) = ( -0.5000000 0.3571429 0.2142857), wk = 0.0014577 k( 725) = ( -0.5000000 0.3571429 0.2857143), wk = 0.0014577 k( 726) = ( -0.5000000 0.3571429 0.3571429), wk = 0.0014577 k( 727) = ( -0.5000000 0.3571429 0.4285714), wk = 0.0014577 k( 728) = ( -0.5000000 0.3571429 -0.5000000), wk = 0.0014577 k( 729) = ( -0.5000000 0.3571429 -0.4285714), wk = 0.0007289 k( 730) = ( -0.5000000 0.4285714 0.0000000), wk = 0.0014577 k( 731) = ( -0.5000000 0.4285714 0.1428571), wk = 0.0014577 k( 732) = ( -0.5000000 0.4285714 0.2142857), wk = 0.0014577 k( 733) = ( -0.5000000 0.4285714 0.2857143), wk = 0.0014577 k( 734) = ( -0.5000000 0.4285714 0.3571429), wk = 0.0014577 k( 735) = ( -0.5000000 0.4285714 0.4285714), wk = 0.0014577 k( 736) = ( -0.5000000 0.4285714 -0.5000000), wk = 0.0014577 k( 737) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0003644 k( 738) = ( -0.5000000 -0.5000000 0.0714286), wk = 0.0007289 k( 739) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0007289 k( 740) = ( -0.5000000 -0.5000000 0.2142857), wk = 0.0007289 k( 741) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0007289 k( 742) = ( -0.5000000 -0.5000000 0.3571429), wk = 0.0007289 k( 743) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0007289 k( 744) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0003644 Dense grid: 24307 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 5473 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 44, 12) NL pseudopotentials 0.00 Mb ( 22, 14) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 674) G-vector shells 0.00 Mb ( 155) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 44, 48) Each subspace H/S matrix 0.00 Mb ( 12, 12) Each matrix 0.01 Mb ( 14, 2, 12) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 3.99985, renormalised to 4.00000 Starting wfc are 10 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.4 secs per-process dynamical memory: 11.5 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 2.1 total cpu time spent up to now is 18.5 secs total energy = -29.43672198 Ry Harris-Foulkes estimate = -29.43708598 Ry estimated scf accuracy < 0.00097567 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-05, avg # of iterations = 1.0 total cpu time spent up to now is 23.6 secs total energy = -29.43675046 Ry Harris-Foulkes estimate = -29.43675942 Ry estimated scf accuracy < 0.00005422 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 2.2 total cpu time spent up to now is 30.1 secs total energy = -29.43675784 Ry Harris-Foulkes estimate = -29.43675727 Ry estimated scf accuracy < 0.00000022 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-09, avg # of iterations = 2.4 total cpu time spent up to now is 36.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 675 PWs) bands (ev): -92.1177 -92.1177 -2.9170 -2.9170 27.4752 27.4752 27.4811 27.4811 27.4811 27.4811 38.6582 38.6582 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0875 ( 677 PWs) bands (ev): -92.1167 -92.1167 -2.7418 -2.7418 26.6313 26.6313 26.8244 26.8244 27.2840 27.2840 36.5969 36.5973 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 674 PWs) bands (ev): -92.1137 -92.1137 -2.2159 -2.2159 24.1039 24.1039 25.3882 25.3882 26.7315 26.7315 34.3588 34.3594 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2624 ( 682 PWs) bands (ev): -92.1095 -92.1095 -1.3406 -1.3406 20.5583 20.5583 23.8482 23.8482 25.9455 25.9455 32.4333 33.4815 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 680 PWs) bands (ev): -92.1048 -92.1048 -0.1252 -0.1252 16.8448 16.8448 22.5178 22.5178 25.1181 25.1181 30.8161 30.8161 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4374 ( 678 PWs) bands (ev): -92.1005 -92.1005 1.3903 1.3903 13.4078 13.4078 21.5203 21.5203 24.4213 24.4213 29.6550 29.6550 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 684 PWs) bands (ev): -92.0976 -92.0976 3.0322 3.0322 10.5746 10.5746 20.9076 20.9076 23.9657 23.9657 28.9566 28.9566 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 686 PWs) bands (ev): -92.0966 -92.0966 3.9770 3.9770 9.2274 9.2274 20.7013 20.7013 23.8082 23.8082 28.7236 28.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0758 0.0437 ( 677 PWs) bands (ev): -92.1167 -92.1167 -2.7418 -2.7418 26.6313 26.6313 26.8244 26.8244 27.2840 27.2840 36.5969 36.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0758 0.1312 ( 674 PWs) bands (ev): -92.1147 -92.1147 -2.3911 -2.3911 25.2580 25.2580 25.6164 25.6164 26.6475 26.6475 34.8239 34.8240 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0758 0.2187 ( 679 PWs) bands (ev): -92.1111 -92.1111 -1.6897 -1.6897 22.4238 22.4238 23.8706 23.8706 25.7190 25.7190 33.6793 33.6793 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0758 0.3062 ( 681 PWs) bands (ev): -92.1066 -92.1066 -0.6410 -0.6410 18.7435 18.7435 22.4488 22.4488 24.7014 24.7014 32.6730 32.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0758 0.3937 ( 678 PWs) bands (ev): -92.1021 -92.1021 0.7366 0.7366 15.1344 15.1344 21.3185 21.3185 23.7857 23.7857 31.6145 31.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0758 0.4811 ( 683 PWs) bands (ev): -92.0985 -92.0985 2.3645 2.3645 11.9426 11.9426 20.5398 20.5398 23.1148 23.1148 30.8598 30.8598 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0758 0.5686 ( 689 PWs) bands (ev): -92.0966 -92.0966 3.8634 3.8634 9.6446 9.6446 20.1440 20.1440 22.7638 22.7638 30.4700 30.4700 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1515 0.0875 ( 674 PWs) bands (ev): -92.1137 -92.1137 -2.2159 -2.2159 24.1039 24.1039 25.3882 25.3882 26.7315 26.7315 34.3588 34.3588 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1515 0.1750 ( 679 PWs) bands (ev): -92.1111 -92.1111 -1.6897 -1.6897 22.4238 22.4238 23.8706 23.8706 25.7190 25.7190 33.6793 33.6793 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1515 0.2624 ( 684 PWs) bands (ev): -92.1073 -92.1073 -0.8126 -0.8126 20.3636 20.3636 21.2725 21.2725 24.4720 24.4720 33.4295 33.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1515 0.3499 ( 684 PWs) bands (ev): -92.1030 -92.1030 0.4092 0.4092 16.9672 16.9672 19.8014 19.8014 23.4206 23.4206 33.5392 33.5392 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1515 0.4374 ( 685 PWs) bands (ev): -92.0992 -92.0992 1.9437 1.9437 13.5884 13.5884 18.8350 18.8350 22.6046 22.6046 33.3818 33.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1515 0.5249 ( 693 PWs) bands (ev): -92.0966 -92.0966 3.6398 3.6398 10.7321 10.7321 18.2524 18.2524 22.0896 22.0896 33.1059 33.1059 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1515 0.6124 ( 694 PWs) bands (ev): -92.0956 -92.0956 4.6628 4.6628 9.3157 9.3157 18.0572 18.0572 21.9139 21.9139 32.9953 32.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1515-0.0000 ( 674 PWs) bands (ev): -92.1147 -92.1147 -2.3911 -2.3911 25.2580 25.2580 25.6164 25.6164 26.6475 26.6475 34.8239 34.8239 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2273 0.1312 ( 682 PWs) bands (ev): -92.1095 -92.1095 -1.3406 -1.3406 20.5583 20.5583 23.8482 23.8482 25.9455 25.9455 32.4333 32.4333 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2273 0.2187 ( 681 PWs) bands (ev): -92.1066 -92.1066 -0.6410 -0.6410 18.7435 18.7435 22.4488 22.4488 24.7014 24.7014 32.6730 32.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2273 0.3062 ( 684 PWs) bands (ev): -92.1030 -92.1030 0.4092 0.4092 16.9672 16.9672 19.8014 19.8014 23.4206 23.4206 33.5392 33.5397 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2273 0.3937 ( 680 PWs) bands (ev): -92.0994 -92.0994 1.8008 1.8008 14.7461 14.7461 17.5005 17.5005 22.5509 22.5509 34.1262 34.1262 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2273 0.4811 ( 692 PWs) bands (ev): -92.0966 -92.0966 3.4840 3.4840 12.0036 12.0036 16.3245 16.3245 21.9613 21.9613 34.6797 34.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2273 0.5686 ( 694 PWs) bands (ev): -92.0950 -92.0950 5.1571 5.1571 9.6787 9.6787 15.8284 15.8284 21.6588 21.6588 34.8576 34.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2273-0.0437 ( 679 PWs) bands (ev): -92.1111 -92.1111 -1.6897 -1.6897 22.4238 22.4238 23.8706 23.8706 25.7190 25.7190 33.6793 33.6793 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3030 0.1750 ( 680 PWs) bands (ev): -92.1048 -92.1048 -0.1252 -0.1252 16.8448 16.8448 22.5178 22.5178 25.1181 25.1181 30.8161 30.8161 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3030 0.2624 ( 678 PWs) bands (ev): -92.1021 -92.1021 0.7366 0.7366 15.1344 15.1344 21.3185 21.3185 23.7857 23.7857 31.6145 31.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3030 0.3499 ( 685 PWs) bands (ev): -92.0992 -92.0992 1.9437 1.9437 13.5884 13.5884 18.8350 18.8350 22.6046 22.6046 33.3818 33.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3030 0.4374 ( 692 PWs) bands (ev): -92.0966 -92.0966 3.4840 3.4840 12.0036 12.0036 16.3245 16.3245 21.9613 21.9613 34.6797 34.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3030 0.5249 ( 703 PWs) bands (ev): -92.0947 -92.0947 5.2953 5.2953 10.1008 10.1008 14.7747 14.7747 21.5953 21.5953 36.0632 36.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3030 0.6124 ( 704 PWs) bands (ev): -92.0941 -92.0941 6.7130 6.7130 8.5939 8.5939 14.3045 14.3045 21.4734 21.4734 36.6068 36.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3030-0.0875 ( 681 PWs) bands (ev): -92.1066 -92.1066 -0.6410 -0.6410 18.7435 18.7435 22.4488 22.4488 24.7014 24.7014 32.6730 32.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3030-0.0000 ( 684 PWs) bands (ev): -92.1073 -92.1073 -0.8126 -0.8126 20.3636 20.3636 21.2725 21.2725 24.4720 24.4720 33.4295 33.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3788 0.2187 ( 678 PWs) bands (ev): -92.1005 -92.1005 1.3903 1.3903 13.4078 13.4078 21.5203 21.5203 24.4213 24.4213 29.6550 29.6550 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3788 0.3062 ( 683 PWs) bands (ev): -92.0985 -92.0985 2.3645 2.3645 11.9426 11.9426 20.5398 20.5398 23.1148 23.1148 30.8598 30.8598 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3788 0.3937 ( 693 PWs) bands (ev): -92.0966 -92.0966 3.6398 3.6398 10.7321 10.7321 18.2524 18.2524 22.0896 22.0896 33.1059 33.1059 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3788 0.4811 ( 694 PWs) bands (ev): -92.0950 -92.0950 5.1571 5.1571 9.6787 9.6787 15.8284 15.8284 21.6588 21.6588 34.8576 34.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3788 0.5686 ( 704 PWs) bands (ev): -92.0941 -92.0941 6.7130 6.7130 8.5939 8.5939 14.3045 14.3045 21.4734 21.4734 36.6068 36.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3788-0.1312 ( 678 PWs) bands (ev): -92.1021 -92.1021 0.7366 0.7366 15.1344 15.1344 21.3185 21.3185 23.7857 23.7857 31.6145 31.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3788-0.0437 ( 684 PWs) bands (ev): -92.1030 -92.1030 0.4092 0.4092 16.9672 16.9672 19.8014 19.8014 23.4206 23.4206 33.5392 33.5392 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4546 0.2624 ( 684 PWs) bands (ev): -92.0976 -92.0976 3.0322 3.0322 10.5746 10.5746 20.9076 20.9076 23.9657 23.9657 28.9566 28.9566 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4546 0.3499 ( 689 PWs) bands (ev): -92.0966 -92.0966 3.8634 3.8634 9.6446 9.6446 20.1440 20.1440 22.7638 22.7638 30.4700 30.4700 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4546 0.4374 ( 694 PWs) bands (ev): -92.0956 -92.0956 4.6628 4.6628 9.3157 9.3157 18.0572 18.0572 21.9139 21.9139 32.9953 32.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4546 0.5249 ( 694 PWs) bands (ev): -92.0950 -92.0950 5.1571 5.1571 9.6787 9.6787 15.8284 15.8284 21.6588 21.6588 34.8576 34.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4546 0.6124 ( 703 PWs) bands (ev): -92.0947 -92.0947 5.2953 5.2953 10.1008 10.1008 14.7747 14.7747 21.5953 21.5953 36.0632 36.7049 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4546-0.1750 ( 683 PWs) bands (ev): -92.0985 -92.0985 2.3645 2.3645 11.9426 11.9426 20.5398 20.5398 23.1148 23.1148 30.8598 30.8598 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4546-0.0875 ( 685 PWs) bands (ev): -92.0992 -92.0992 1.9437 1.9437 13.5884 13.5884 18.8350 18.8350 22.6046 22.6046 33.3818 33.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4546-0.0000 ( 680 PWs) bands (ev): -92.0994 -92.0994 1.8008 1.8008 14.7461 14.7461 17.5005 17.5005 22.5509 22.5509 34.1262 34.9614 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.3062 ( 686 PWs) bands (ev): -92.0966 -92.0966 3.9770 3.9770 9.2274 9.2274 20.7013 20.7013 23.8082 23.8082 28.7236 28.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.2187 ( 689 PWs) bands (ev): -92.0966 -92.0966 3.8634 3.8634 9.6446 9.6446 20.1440 20.1440 22.7638 22.7638 30.4700 30.4700 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.1312 ( 693 PWs) bands (ev): -92.0966 -92.0966 3.6398 3.6398 10.7321 10.7321 18.2524 18.2524 22.0896 22.0896 33.1059 33.1059 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.0437 ( 692 PWs) bands (ev): -92.0966 -92.0966 3.4840 3.4840 12.0036 12.0036 16.3245 16.3245 21.9613 21.9613 34.6797 34.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.0253 0.0437 ( 677 PWs) bands (ev): -92.1167 -92.1167 -2.7418 -2.7418 26.6313 26.6313 26.8244 26.8244 27.2840 27.2840 36.5969 36.5969 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.0253 0.1312 ( 674 PWs) bands (ev): -92.1147 -92.1147 -2.3911 -2.3911 25.2580 25.2580 25.6164 25.6164 26.6475 26.6475 34.8239 34.8241 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.0253 0.2187 ( 679 PWs) bands (ev): -92.1111 -92.1111 -1.6897 -1.6897 22.4238 22.4238 23.8706 23.8706 25.7190 25.7190 33.6793 33.6793 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.0253 0.3062 ( 681 PWs) bands (ev): -92.1066 -92.1066 -0.6410 -0.6410 18.7435 18.7435 22.4488 22.4488 24.7014 24.7014 32.6730 32.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.0253 0.3937 ( 678 PWs) bands (ev): -92.1021 -92.1021 0.7366 0.7366 15.1344 15.1344 21.3185 21.3185 23.7857 23.7857 31.6145 31.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.0253 0.4811 ( 683 PWs) bands (ev): -92.0985 -92.0985 2.3645 2.3645 11.9426 11.9426 20.5398 20.5398 23.1148 23.1148 30.8598 30.8598 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.0253 0.5686 ( 689 PWs) bands (ev): -92.0966 -92.0966 3.8634 3.8634 9.6446 9.6446 20.1440 20.1440 22.7638 22.7638 30.4700 30.4700 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.1010 0.0875 ( 674 PWs) bands (ev): -92.1147 -92.1147 -2.3911 -2.3911 25.2580 25.2580 25.6164 25.6164 26.6475 26.6475 34.8239 34.8240 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.1010 0.1750 ( 676 PWs) bands (ev): -92.1120 -92.1120 -1.8658 -1.8658 23.8299 23.8299 24.4238 24.4238 24.4263 24.4263 34.3775 34.3783 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.1010 0.2624 ( 684 PWs) bands (ev): -92.1081 -92.1081 -0.9901 -0.9901 20.7543 20.7543 22.5878 22.5878 23.0447 23.0447 34.1691 34.1692 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.1010 0.3499 ( 685 PWs) bands (ev): -92.1038 -92.1038 0.2291 0.2291 17.0201 17.0201 21.4509 21.4509 21.8011 21.8011 33.8542 33.8542 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.1010 0.4374 ( 680 PWs) bands (ev): -92.0999 -92.0999 1.7577 1.7577 13.5625 13.5625 20.6061 20.6061 20.8492 20.8492 33.4228 33.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.1010 0.5249 ( 694 PWs) bands (ev): -92.0972 -92.0972 3.4381 3.4381 10.6890 10.6890 20.0862 20.0862 20.2583 20.2583 33.0698 33.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.1010 0.6124 ( 698 PWs) bands (ev): -92.0963 -92.0963 4.4370 4.4370 9.2876 9.2876 19.9108 19.9108 20.0585 20.0585 32.9376 32.9376 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.1010-0.0000 ( 671 PWs) bands (ev): -92.1156 -92.1156 -2.5661 -2.5661 26.1106 26.1106 26.1140 26.1140 26.9511 26.9511 35.4751 35.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.1768 0.1312 ( 679 PWs) bands (ev): -92.1111 -92.1111 -1.6897 -1.6897 22.4238 22.4238 23.8706 23.8706 25.7190 25.7190 33.6793 33.6793 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.1768 0.2187 ( 684 PWs) bands (ev): -92.1081 -92.1081 -0.9901 -0.9901 20.7543 20.7543 22.5878 22.5878 23.0447 23.0447 34.1691 34.1692 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.1768 0.3062 ( 685 PWs) bands (ev): -92.1044 -92.1044 0.0598 0.0598 18.6551 18.6551 19.9259 19.9259 21.5774 21.5774 35.0537 35.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.1768 0.3937 ( 687 PWs) bands (ev): -92.1007 -92.1007 1.4490 1.4490 15.3459 15.3459 18.4945 18.4945 20.6623 20.6623 35.5799 35.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.1768 0.4811 ( 693 PWs) bands (ev): -92.0977 -92.0977 3.1190 3.1190 12.1693 12.1693 17.6629 17.6629 20.0377 20.0377 35.7250 35.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.1768 0.5686 ( 696 PWs) bands (ev): -92.0961 -92.0961 4.7360 4.7360 9.7715 9.7715 17.2508 17.2508 19.7212 19.7212 35.7095 35.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.1768-0.0437 ( 680 PWs) bands (ev): -92.1127 -92.1127 -2.0389 -2.0389 23.9319 23.9319 24.5899 24.5899 26.4772 26.4772 33.0307 33.0307 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.2525 0.1750 ( 681 PWs) bands (ev): -92.1066 -92.1066 -0.6410 -0.6410 18.7435 18.7435 22.4488 22.4488 24.7014 24.7014 32.6730 32.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.2525 0.2624 ( 685 PWs) bands (ev): -92.1038 -92.1038 0.2291 0.2291 17.0201 17.0201 21.4509 21.4509 21.8011 21.8011 33.8542 33.8542 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.2525 0.3499 ( 687 PWs) bands (ev): -92.1007 -92.1007 1.4490 1.4490 15.3459 15.3459 18.4945 18.4945 20.6623 20.6623 35.5799 35.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.2525 0.4374 ( 685 PWs) bands (ev): -92.0979 -92.0979 3.0037 3.0037 13.2552 13.2552 16.2000 16.2000 20.0050 20.0050 36.9203 36.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.2525 0.5249 ( 694 PWs) bands (ev): -92.0959 -92.0959 4.7997 4.7997 10.7424 10.7424 15.1629 15.1629 19.6022 19.6022 37.6198 37.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.2525 0.6124 ( 692 PWs) bands (ev): -92.0952 -92.0952 6.0399 6.0399 9.2013 9.2013 14.8716 14.8716 19.4669 19.4669 37.7962 37.7962 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.2525-0.0875 ( 684 PWs) bands (ev): -92.1086 -92.1086 -1.1612 -1.1612 20.5600 20.5600 22.9906 22.9906 25.8360 25.8360 32.0191 32.0191 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.2525-0.0000 ( 682 PWs) bands (ev): -92.1093 -92.1093 -1.3342 -1.3342 22.0788 22.0788 22.3859 22.3859 25.9129 25.9129 31.3615 31.3615 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.3283 0.2187 ( 678 PWs) bands (ev): -92.1021 -92.1021 0.7366 0.7366 15.1344 15.1344 21.3185 21.3185 23.7857 23.7857 31.6145 31.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.3283 0.3062 ( 680 PWs) bands (ev): -92.0999 -92.0999 1.7577 1.7577 13.5625 13.5625 20.6061 20.6061 20.8492 20.8492 33.4228 33.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.3283 0.3937 ( 693 PWs) bands (ev): -92.0977 -92.0977 3.1190 3.1190 12.1693 12.1693 17.6629 17.6629 20.0377 20.0377 35.7250 35.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.3283 0.4811 ( 694 PWs) bands (ev): -92.0959 -92.0959 4.7997 4.7997 10.7424 10.7424 15.1629 15.1629 19.6022 19.6022 37.6198 37.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.3283 0.5686 ( 696 PWs) bands (ev): -92.0950 -92.0950 6.6952 6.6952 8.9958 8.9958 13.8624 13.8624 19.3807 19.3807 38.8191 38.8191 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9583 0.9583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.3283-0.1312 ( 679 PWs) bands (ev): -92.1039 -92.1039 0.0582 0.0582 16.9140 16.9140 21.6237 21.6237 25.0947 25.0947 31.9994 32.0000 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.3283-0.0437 ( 686 PWs) bands (ev): -92.1049 -92.1049 -0.2799 -0.2799 18.7654 18.7654 20.8128 20.8128 25.2532 25.2532 30.8510 30.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.4041 0.2624 ( 683 PWs) bands (ev): -92.0985 -92.0985 2.3645 2.3645 11.9426 11.9426 20.5398 20.5398 23.1148 23.1148 30.8598 30.8598 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.4041 0.3499 ( 694 PWs) bands (ev): -92.0972 -92.0972 3.4381 3.4381 10.6890 10.6890 20.0862 20.0862 20.2583 20.2583 33.0698 33.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.4041 0.4374 ( 696 PWs) bands (ev): -92.0961 -92.0961 4.7360 4.7360 9.7715 9.7715 17.2508 17.2508 19.7212 19.7212 35.7095 35.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.4041 0.5249 ( 692 PWs) bands (ev): -92.0952 -92.0952 6.0399 6.0399 9.2013 9.2013 14.8716 14.8716 19.4669 19.4669 37.7962 37.7962 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.4041 0.6124 ( 696 PWs) bands (ev): -92.0950 -92.0950 6.6952 6.6952 8.9958 8.9958 13.8624 13.8624 19.3807 19.3807 38.8191 38.8191 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9583 0.9583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.4041-0.1750 ( 688 PWs) bands (ev): -92.0997 -92.0997 1.5809 1.5809 13.5002 13.5002 20.6046 20.6046 24.4395 24.4395 31.0214 31.0214 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.4041-0.0875 ( 688 PWs) bands (ev): -92.1006 -92.1006 1.1073 1.1073 15.2696 15.2696 19.6346 19.6346 24.5505 24.5505 31.1308 31.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.4041-0.0000 ( 687 PWs) bands (ev): -92.1008 -92.1008 0.9491 0.9491 16.5706 16.5706 18.4618 18.4618 24.6803 24.6803 30.5860 30.5860 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.4798 0.3062 ( 689 PWs) bands (ev): -92.0966 -92.0966 3.8634 3.8634 9.6446 9.6446 20.1440 20.1440 22.7638 22.7638 30.4700 30.4700 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.4798 0.3937 ( 698 PWs) bands (ev): -92.0963 -92.0963 4.4370 4.4370 9.2876 9.2876 19.9108 19.9108 20.0585 20.0585 32.9376 32.9376 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.4798 0.4811 ( 696 PWs) bands (ev): -92.0961 -92.0961 4.7360 4.7360 9.7715 9.7715 17.2508 17.2508 19.7212 19.7212 35.7095 35.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.4798 0.5686 ( 694 PWs) bands (ev): -92.0959 -92.0959 4.7997 4.7997 10.7424 10.7424 15.1629 15.1629 19.6022 19.6022 37.6198 37.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.4798-0.2187 ( 689 PWs) bands (ev): -92.0968 -92.0968 3.2385 3.2385 10.6647 10.6647 19.9803 19.9803 24.0031 24.0031 30.3381 30.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.4798-0.1312 ( 690 PWs) bands (ev): -92.0971 -92.0971 2.7553 2.7553 12.1111 12.1111 18.8300 18.8300 23.9846 23.9846 31.5786 31.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714 0.4798-0.0437 ( 689 PWs) bands (ev): -92.0972 -92.0972 2.4992 2.4992 13.6276 13.6276 17.1809 17.1809 24.1375 24.1375 31.0388 31.0388 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.5051-0.2624 ( 689 PWs) bands (ev): -92.0966 -92.0966 3.8634 3.8634 9.6446 9.6446 20.1440 20.1440 22.7638 22.7638 30.4700 30.4700 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.5051-0.1750 ( 694 PWs) bands (ev): -92.0972 -92.0972 3.4381 3.4381 10.6890 10.6890 20.0862 20.0862 20.2583 20.2583 33.0698 33.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.5051-0.0875 ( 693 PWs) bands (ev): -92.0977 -92.0977 3.1190 3.1190 12.1693 12.1693 17.6629 17.6629 20.0377 20.0377 35.7250 35.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.5051 0.0000 ( 685 PWs) bands (ev): -92.0979 -92.0979 3.0037 3.0037 13.2552 13.2552 16.2000 16.2000 20.0050 20.0050 36.9203 36.9206 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.5051-0.8748 ( 690 PWs) bands (ev): -92.0958 -92.0958 4.2030 4.2030 9.3017 9.3017 19.7704 19.7704 23.8511 23.8511 30.1097 30.1097 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.5051-0.7873 ( 695 PWs) bands (ev): -92.0951 -92.0951 4.2988 4.2988 9.7896 9.7896 18.4226 18.4226 23.6767 23.6767 31.6343 31.6343 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.5051-0.6999 ( 694 PWs) bands (ev): -92.0947 -92.0947 4.2394 4.2394 10.8643 10.8643 16.5204 16.5204 23.7439 23.7439 31.7351 31.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.5051-0.6124 ( 695 PWs) bands (ev): -92.0945 -92.0945 4.1978 4.1978 11.6204 11.6204 15.4443 15.4443 23.8330 23.8330 31.6914 31.6914 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.4293-0.2187 ( 683 PWs) bands (ev): -92.0985 -92.0985 2.3645 2.3645 11.9426 11.9426 20.5398 20.5398 23.1148 23.1148 30.8598 30.8598 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.4293-0.1312 ( 680 PWs) bands (ev): -92.0999 -92.0999 1.7577 1.7577 13.5625 13.5625 20.6061 20.6061 20.8492 20.8492 33.4228 33.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.4293-0.0437 ( 687 PWs) bands (ev): -92.1007 -92.1007 1.4490 1.4490 15.3459 15.3459 18.4945 18.4945 20.6623 20.6623 35.5799 35.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.4293 0.3062 ( 689 PWs) bands (ev): -92.0968 -92.0968 3.2385 3.2385 10.6647 10.6647 19.9803 19.9803 24.0031 24.0031 30.3381 30.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.4293-0.8311 ( 695 PWs) bands (ev): -92.0951 -92.0951 4.2988 4.2988 9.7896 9.7896 18.4226 18.4226 23.6767 23.6767 31.6343 31.6343 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.4293-0.7436 ( 695 PWs) bands (ev): -92.0938 -92.0938 5.3381 5.3381 9.4069 9.4069 16.3075 16.3075 23.6017 23.6017 32.0538 32.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.4293-0.6561 ( 704 PWs) bands (ev): -92.0930 -92.0930 5.9772 5.9772 9.5107 9.5107 14.7027 14.7027 23.6533 23.6533 32.6404 32.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.3536-0.1750 ( 678 PWs) bands (ev): -92.1021 -92.1021 0.7366 0.7366 15.1344 15.1344 21.3185 21.3185 23.7857 23.7857 31.6145 31.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.3536-0.0875 ( 685 PWs) bands (ev): -92.1038 -92.1038 0.2291 0.2291 17.0201 17.0201 21.4509 21.4509 21.8011 21.8011 33.8542 33.8542 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.3536 0.0000 ( 685 PWs) bands (ev): -92.1044 -92.1044 0.0598 0.0598 18.6551 18.6551 19.9259 19.9259 21.5774 21.5774 35.0537 35.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.3536 0.2624 ( 688 PWs) bands (ev): -92.0997 -92.0997 1.5809 1.5809 13.5002 13.5002 20.6046 20.6046 24.4395 24.4395 31.0214 31.0214 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.3536 0.3499 ( 690 PWs) bands (ev): -92.0971 -92.0971 2.7553 2.7553 12.1111 12.1111 18.8300 18.8300 23.9846 23.9846 31.5786 31.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.3536-0.7873 ( 694 PWs) bands (ev): -92.0947 -92.0947 4.2394 4.2394 10.8643 10.8643 16.5204 16.5204 23.7439 23.7439 31.7351 31.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.3536-0.6999 ( 704 PWs) bands (ev): -92.0930 -92.0930 5.9772 5.9772 9.5107 9.5107 14.7027 14.7027 23.6533 23.6533 32.6404 32.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.3536-0.6124 ( 703 PWs) bands (ev): -92.0924 -92.0924 7.8260 7.8260 7.8269 7.8269 14.0374 14.0374 23.6246 23.6246 34.2485 34.2494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.2778-0.1312 ( 681 PWs) bands (ev): -92.1066 -92.1066 -0.6410 -0.6410 18.7435 18.7435 22.4488 22.4488 24.7014 24.7014 32.6730 32.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.2778-0.0437 ( 684 PWs) bands (ev): -92.1081 -92.1081 -0.9901 -0.9901 20.7543 20.7543 22.5878 22.5878 23.0447 23.0447 34.1691 34.1692 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.2778 0.2187 ( 679 PWs) bands (ev): -92.1039 -92.1039 0.0582 0.0582 16.9140 16.9140 21.6237 21.6237 25.0947 25.0947 31.9994 32.0001 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.2778 0.3062 ( 688 PWs) bands (ev): -92.1006 -92.1006 1.1073 1.1073 15.2696 15.2696 19.6346 19.6346 24.5505 24.5505 31.1308 31.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.2778 0.3937 ( 689 PWs) bands (ev): -92.0972 -92.0972 2.4992 2.4992 13.6276 13.6276 17.1809 17.1809 24.1375 24.1375 31.0388 31.0388 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.2778-0.7436 ( 695 PWs) bands (ev): -92.0945 -92.0945 4.1978 4.1978 11.6204 11.6204 15.4443 15.4443 23.8330 23.8330 31.6914 31.6914 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.2778-0.6561 ( 704 PWs) bands (ev): -92.0930 -92.0930 5.9772 5.9772 9.5107 9.5107 14.7027 14.7027 23.6533 23.6533 32.6404 32.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.2020-0.0875 ( 679 PWs) bands (ev): -92.1111 -92.1111 -1.6897 -1.6897 22.4238 22.4238 23.8706 23.8706 25.7190 25.7190 33.6793 33.6793 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.2020 0.0000 ( 676 PWs) bands (ev): -92.1120 -92.1120 -1.8658 -1.8658 23.8299 23.8299 24.4238 24.4238 24.4263 24.4263 34.3774 34.3783 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.2020 0.1750 ( 684 PWs) bands (ev): -92.1086 -92.1086 -1.1612 -1.1612 20.5600 20.5600 22.9906 22.9906 25.8360 25.8360 32.0191 32.0191 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.2020 0.2624 ( 686 PWs) bands (ev): -92.1049 -92.1049 -0.2799 -0.2799 18.7654 18.7654 20.8128 20.8128 25.2532 25.2532 30.8510 30.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.2020 0.3499 ( 687 PWs) bands (ev): -92.1008 -92.1008 0.9491 0.9491 16.5706 16.5706 18.4618 18.4618 24.6803 24.6803 30.5860 30.5860 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.2020 0.4374 ( 689 PWs) bands (ev): -92.0972 -92.0972 2.4992 2.4992 13.6276 13.6276 17.1809 17.1809 24.1375 24.1375 31.0388 31.0388 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.2020-0.6999 ( 694 PWs) bands (ev): -92.0947 -92.0947 4.2394 4.2394 10.8643 10.8643 16.5204 16.5204 23.7439 23.7439 31.7351 31.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.2020-0.6124 ( 695 PWs) bands (ev): -92.0938 -92.0938 5.3381 5.3381 9.4069 9.4069 16.3075 16.3075 23.6017 23.6017 32.0538 32.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.1263-0.0437 ( 674 PWs) bands (ev): -92.1147 -92.1147 -2.3911 -2.3911 25.2580 25.2580 25.6164 25.6164 26.6475 26.6475 34.8239 34.8240 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.1263 0.1312 ( 680 PWs) bands (ev): -92.1127 -92.1127 -2.0389 -2.0389 23.9319 23.9319 24.5899 24.5899 26.4772 26.4772 33.0307 33.0307 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.1263 0.2187 ( 682 PWs) bands (ev): -92.1093 -92.1093 -1.3342 -1.3342 22.0788 22.0788 22.3859 22.3859 25.9129 25.9129 31.3615 31.3615 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.1263 0.3062 ( 686 PWs) bands (ev): -92.1049 -92.1049 -0.2799 -0.2799 18.7654 18.7654 20.8128 20.8128 25.2532 25.2532 30.8510 30.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.1263 0.3937 ( 688 PWs) bands (ev): -92.1006 -92.1006 1.1073 1.1073 15.2696 15.2696 19.6346 19.6346 24.5505 24.5505 31.1308 31.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.1263 0.4811 ( 690 PWs) bands (ev): -92.0971 -92.0971 2.7553 2.7553 12.1111 12.1111 18.8300 18.8300 23.9846 23.9846 31.5786 31.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.1263-0.6561 ( 695 PWs) bands (ev): -92.0951 -92.0951 4.2988 4.2988 9.7896 9.7896 18.4226 18.4226 23.6767 23.6767 31.6343 31.6343 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.0505 0.0000 ( 677 PWs) bands (ev): -92.1167 -92.1167 -2.7418 -2.7418 26.6313 26.6313 26.8244 26.8244 27.2840 27.2840 36.5969 36.5969 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.0505 0.0875 ( 671 PWs) bands (ev): -92.1156 -92.1156 -2.5661 -2.5661 26.1106 26.1106 26.1140 26.1140 26.9511 26.9511 35.4751 35.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.0505 0.1750 ( 680 PWs) bands (ev): -92.1127 -92.1127 -2.0389 -2.0389 23.9319 23.9319 24.5899 24.5899 26.4772 26.4772 33.0307 33.0307 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.0505 0.2624 ( 684 PWs) bands (ev): -92.1086 -92.1086 -1.1612 -1.1612 20.5600 20.5600 22.9906 22.9906 25.8360 25.8360 32.0191 32.0191 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.0505 0.3499 ( 679 PWs) bands (ev): -92.1039 -92.1039 0.0582 0.0582 16.9140 16.9140 21.6237 21.6237 25.0947 25.0947 31.9994 31.9995 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.0505 0.4374 ( 688 PWs) bands (ev): -92.0997 -92.0997 1.5809 1.5809 13.5002 13.5002 20.6046 20.6046 24.4395 24.4395 31.0214 31.0214 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.0505 0.5249 ( 689 PWs) bands (ev): -92.0968 -92.0968 3.2385 3.2385 10.6647 10.6647 19.9803 19.9803 24.0031 24.0031 30.3381 30.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0714-0.0505-0.6124 ( 690 PWs) bands (ev): -92.0958 -92.0958 4.2030 4.2030 9.3017 9.3017 19.7704 19.7704 23.8511 23.8511 30.1097 30.1097 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0505 0.0875 ( 674 PWs) bands (ev): -92.1137 -92.1137 -2.2159 -2.2159 24.1039 24.1039 25.3882 25.3882 26.7315 26.7315 34.3589 34.3614 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0505 0.1750 ( 679 PWs) bands (ev): -92.1111 -92.1111 -1.6897 -1.6897 22.4238 22.4238 23.8706 23.8706 25.7190 25.7190 33.6793 33.6793 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0505 0.2624 ( 684 PWs) bands (ev): -92.1073 -92.1073 -0.8126 -0.8126 20.3636 20.3636 21.2725 21.2725 24.4720 24.4720 33.4295 33.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0505 0.3499 ( 684 PWs) bands (ev): -92.1030 -92.1030 0.4092 0.4092 16.9672 16.9672 19.8014 19.8014 23.4206 23.4206 33.5392 33.5392 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0505 0.4374 ( 685 PWs) bands (ev): -92.0992 -92.0992 1.9437 1.9437 13.5884 13.5884 18.8350 18.8350 22.6046 22.6046 33.3818 33.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0505 0.5249 ( 693 PWs) bands (ev): -92.0966 -92.0966 3.6398 3.6398 10.7321 10.7321 18.2524 18.2524 22.0896 22.0896 33.1059 33.1059 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0505 0.6124 ( 694 PWs) bands (ev): -92.0956 -92.0956 4.6628 4.6628 9.3157 9.3157 18.0572 18.0572 21.9139 21.9139 32.9953 32.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0505-0.0000 ( 674 PWs) bands (ev): -92.1147 -92.1147 -2.3911 -2.3911 25.2580 25.2580 25.6164 25.6164 26.6475 26.6475 34.8239 34.8239 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1263 0.1312 ( 679 PWs) bands (ev): -92.1111 -92.1111 -1.6897 -1.6897 22.4238 22.4238 23.8706 23.8706 25.7190 25.7190 33.6793 33.6793 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1263 0.2187 ( 684 PWs) bands (ev): -92.1081 -92.1081 -0.9901 -0.9901 20.7543 20.7543 22.5878 22.5878 23.0447 23.0447 34.1691 34.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1263 0.3062 ( 685 PWs) bands (ev): -92.1044 -92.1044 0.0598 0.0598 18.6551 18.6551 19.9259 19.9259 21.5774 21.5774 35.0537 35.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1263 0.3937 ( 687 PWs) bands (ev): -92.1007 -92.1007 1.4490 1.4490 15.3459 15.3459 18.4945 18.4945 20.6623 20.6623 35.5799 35.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1263 0.4811 ( 693 PWs) bands (ev): -92.0977 -92.0977 3.1190 3.1190 12.1693 12.1693 17.6629 17.6629 20.0377 20.0377 35.7250 35.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1263 0.5686 ( 696 PWs) bands (ev): -92.0961 -92.0961 4.7360 4.7360 9.7715 9.7715 17.2508 17.2508 19.7212 19.7212 35.7095 35.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1263-0.0437 ( 680 PWs) bands (ev): -92.1127 -92.1127 -2.0389 -2.0389 23.9319 23.9319 24.5899 24.5899 26.4772 26.4772 33.0307 33.0307 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2020 0.1750 ( 684 PWs) bands (ev): -92.1073 -92.1073 -0.8126 -0.8126 20.3636 20.3636 21.2725 21.2725 24.4720 24.4720 33.4295 33.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2020 0.2624 ( 685 PWs) bands (ev): -92.1044 -92.1044 0.0598 0.0598 18.6551 18.6551 19.9259 19.9259 21.5774 21.5774 35.0537 35.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2020 0.3499 ( 691 PWs) bands (ev): -92.1012 -92.1012 1.2831 1.2831 17.2284 17.2284 17.2297 17.2297 19.7996 19.7996 36.7332 36.7352 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2020 0.4374 ( 685 PWs) bands (ev): -92.0983 -92.0983 2.8400 2.8400 13.9281 13.9281 16.1774 16.1774 19.0405 19.0405 37.7496 37.7496 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2020 0.5249 ( 690 PWs) bands (ev): -92.0964 -92.0964 4.6247 4.6247 11.0104 11.0104 15.5365 15.5365 18.6230 18.6230 38.3072 38.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2020 0.6124 ( 692 PWs) bands (ev): -92.0957 -92.0957 5.8148 5.8148 9.4338 9.4338 15.3214 15.3214 18.4862 18.4862 38.4691 38.4692 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2020-0.0875 ( 682 PWs) bands (ev): -92.1093 -92.1093 -1.3342 -1.3342 22.0788 22.0788 22.3859 22.3859 25.9129 25.9129 31.3615 31.3615 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2020-0.0000 ( 679 PWs) bands (ev): -92.1100 -92.1100 -1.5076 -1.5076 22.9488 22.9488 22.9513 22.9513 25.9484 25.9484 30.3066 30.3066 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2778 0.2187 ( 684 PWs) bands (ev): -92.1030 -92.1030 0.4092 0.4092 16.9672 16.9672 19.8014 19.8014 23.4206 23.4206 33.5392 33.5392 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2778 0.3062 ( 687 PWs) bands (ev): -92.1007 -92.1007 1.4490 1.4490 15.3459 15.3459 18.4945 18.4945 20.6623 20.6623 35.5799 35.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2778 0.3937 ( 685 PWs) bands (ev): -92.0983 -92.0983 2.8400 2.8400 13.9281 13.9281 16.1774 16.1774 19.0405 19.0405 37.7496 37.7496 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2778 0.4811 ( 691 PWs) bands (ev): -92.0965 -92.0965 4.5597 4.5597 12.1669 12.1669 14.0913 14.0913 18.3923 18.3923 39.4338 39.4338 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2778 0.5686 ( 693 PWs) bands (ev): -92.0954 -92.0954 6.4168 6.4168 9.8978 9.8978 13.3634 13.3634 18.1162 18.1162 40.2779 40.2779 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2778-0.1312 ( 686 PWs) bands (ev): -92.1049 -92.1049 -0.2799 -0.2799 18.7654 18.7654 20.8128 20.8128 25.2532 25.2532 30.8510 30.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2778-0.0437 ( 684 PWs) bands (ev): -92.1059 -92.1059 -0.6229 -0.6229 20.4334 20.4334 21.2758 21.2758 25.5349 25.5349 28.7788 28.7788 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3536 0.2624 ( 685 PWs) bands (ev): -92.0992 -92.0992 1.9437 1.9437 13.5884 13.5884 18.8350 18.8350 22.6046 22.6046 33.3818 33.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3536 0.3499 ( 693 PWs) bands (ev): -92.0977 -92.0977 3.1190 3.1190 12.1693 12.1693 17.6629 17.6629 20.0377 20.0377 35.7250 35.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3536 0.4374 ( 690 PWs) bands (ev): -92.0964 -92.0964 4.6247 4.6247 11.0104 11.0104 15.5365 15.5365 18.6230 18.6230 38.3072 38.3072 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3536 0.5249 ( 693 PWs) bands (ev): -92.0954 -92.0954 6.4168 6.4168 9.8978 9.8978 13.3634 13.3634 18.1162 18.1162 40.2780 40.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3536 0.6124 ( 688 PWs) bands (ev): -92.0951 -92.0951 8.3266 8.3266 8.3275 8.3275 12.4875 12.4875 17.9756 17.9756 41.0224 41.0224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3536-0.1750 ( 688 PWs) bands (ev): -92.1006 -92.1006 1.1073 1.1073 15.2696 15.2696 19.6346 19.6346 24.5505 24.5505 31.1308 31.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3536-0.0875 ( 690 PWs) bands (ev): -92.1015 -92.1015 0.6079 0.6079 17.0953 17.0953 19.8649 19.8649 25.0115 25.0115 28.7542 28.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3536-0.0000 ( 687 PWs) bands (ev): -92.1018 -92.1018 0.4419 0.4419 18.4931 18.4931 19.2279 19.2279 25.2638 25.2638 27.5281 27.5281 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4293 0.3062 ( 693 PWs) bands (ev): -92.0966 -92.0966 3.6398 3.6398 10.7321 10.7321 18.2524 18.2524 22.0896 22.0896 33.1059 33.1059 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4293 0.3937 ( 696 PWs) bands (ev): -92.0961 -92.0961 4.7360 4.7360 9.7715 9.7715 17.2508 17.2508 19.7212 19.7212 35.7095 35.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4293 0.4811 ( 692 PWs) bands (ev): -92.0957 -92.0957 5.8148 5.8148 9.4338 9.4338 15.3214 15.3214 18.4862 18.4862 38.4691 38.4692 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4293 0.5686 ( 693 PWs) bands (ev): -92.0954 -92.0954 6.4168 6.4168 9.8978 9.8978 13.3634 13.3634 18.1162 18.1162 40.2779 40.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4293-0.2187 ( 690 PWs) bands (ev): -92.0971 -92.0971 2.7553 2.7553 12.1111 12.1111 18.8300 18.8300 23.9846 23.9846 31.5786 31.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4293-0.1312 ( 688 PWs) bands (ev): -92.0975 -92.0975 2.1511 2.1511 13.7798 13.7798 18.8202 18.8202 24.4473 24.4473 29.5951 29.5951 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4293-0.0437 ( 690 PWs) bands (ev): -92.0977 -92.0977 1.8467 1.8467 15.4910 15.4910 17.8736 17.8736 24.9064 24.9064 27.7062 27.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5051 0.3499 ( 694 PWs) bands (ev): -92.0956 -92.0956 4.6628 4.6628 9.3157 9.3157 18.0572 18.0572 21.9139 21.9139 32.9953 32.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5051 0.4374 ( 696 PWs) bands (ev): -92.0961 -92.0961 4.7360 4.7360 9.7715 9.7715 17.2508 17.2508 19.7212 19.7212 35.7095 35.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5051 0.5249 ( 690 PWs) bands (ev): -92.0964 -92.0964 4.6247 4.6247 11.0104 11.0104 15.5365 15.5365 18.6230 18.6230 38.3072 38.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5051 0.6124 ( 691 PWs) bands (ev): -92.0965 -92.0965 4.5597 4.5597 12.1669 12.1669 14.0913 14.0913 18.3923 18.3923 39.4338 39.4338 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5051-0.2624 ( 695 PWs) bands (ev): -92.0951 -92.0951 4.2988 4.2988 9.7896 9.7896 18.4226 18.4226 23.6767 23.6767 31.6343 31.6343 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5051-0.1750 ( 698 PWs) bands (ev): -92.0947 -92.0947 3.8538 3.8538 10.9473 10.9473 18.1825 18.1825 24.0517 24.0517 30.7146 30.7146 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5051-0.0875 ( 694 PWs) bands (ev): -92.0944 -92.0944 3.5310 3.5310 12.4549 12.4549 17.0345 17.0345 24.4630 24.4630 28.7699 28.7699 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5051-0.0000 ( 689 PWs) bands (ev): -92.0943 -92.0943 3.4163 3.4163 13.4951 13.4951 16.0240 16.0240 25.0093 25.0093 27.6890 27.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4798-0.2187 ( 693 PWs) bands (ev): -92.0966 -92.0966 3.6398 3.6398 10.7321 10.7321 18.2524 18.2524 22.0896 22.0896 33.1059 33.1059 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4798-0.1312 ( 693 PWs) bands (ev): -92.0977 -92.0977 3.1190 3.1190 12.1693 12.1693 17.6629 17.6629 20.0377 20.0377 35.7250 35.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4798-0.0437 ( 685 PWs) bands (ev): -92.0983 -92.0983 2.8400 2.8400 13.9281 13.9281 16.1774 16.1774 19.0405 19.0405 37.7496 37.7496 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4798 0.3062 ( 695 PWs) bands (ev): -92.0951 -92.0951 4.2988 4.2988 9.7896 9.7896 18.4226 18.4226 23.6767 23.6767 31.6343 31.6343 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4798-0.8311 ( 702 PWs) bands (ev): -92.0937 -92.0937 4.8790 4.8790 9.5372 9.5372 17.9683 17.9683 23.9125 23.9125 31.3219 31.3219 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4798-0.7436 ( 693 PWs) bands (ev): -92.0926 -92.0926 5.1621 5.1621 10.1023 10.1023 16.6154 16.6154 24.1992 24.1992 29.9280 29.9280 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4798-0.6561 ( 697 PWs) bands (ev): -92.0919 -92.0919 5.2178 5.2178 11.0713 11.0713 15.1192 15.1192 24.8975 24.8975 28.6884 28.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4041-0.1750 ( 685 PWs) bands (ev): -92.0992 -92.0992 1.9437 1.9437 13.5884 13.5884 18.8350 18.8350 22.6046 22.6046 33.3818 33.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4041-0.0875 ( 687 PWs) bands (ev): -92.1007 -92.1007 1.4490 1.4490 15.3459 15.3459 18.4945 18.4945 20.6623 20.6623 35.5799 35.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4041 0.0000 ( 691 PWs) bands (ev): -92.1012 -92.1012 1.2831 1.2831 17.2284 17.2284 17.2297 17.2297 19.7996 19.7996 36.7342 36.7350 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4041 0.2624 ( 690 PWs) bands (ev): -92.0971 -92.0971 2.7553 2.7553 12.1111 12.1111 18.8300 18.8300 23.9846 23.9846 31.5786 31.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4041 0.3499 ( 698 PWs) bands (ev): -92.0947 -92.0947 3.8538 3.8538 10.9473 10.9473 18.1825 18.1825 24.0517 24.0517 30.7146 30.7146 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4041-0.7873 ( 693 PWs) bands (ev): -92.0926 -92.0926 5.1621 5.1621 10.1023 10.1023 16.6154 16.6154 24.1992 24.1992 29.9280 29.9280 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4041-0.6999 ( 690 PWs) bands (ev): -92.0911 -92.0911 6.4555 6.4555 9.5669 9.5669 14.8571 14.8571 24.8156 24.8156 29.5702 29.5702 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4041-0.6124 ( 695 PWs) bands (ev): -92.0906 -92.0906 7.0995 7.0995 9.3603 9.3603 14.0371 14.0371 25.1850 25.1850 29.6272 29.6272 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3283-0.1312 ( 684 PWs) bands (ev): -92.1030 -92.1030 0.4092 0.4092 16.9672 16.9672 19.8014 19.8014 23.4206 23.4206 33.5392 33.5392 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3283-0.0437 ( 685 PWs) bands (ev): -92.1044 -92.1044 0.0598 0.0598 18.6551 18.6551 19.9259 19.9259 21.5774 21.5774 35.0537 35.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3283 0.2187 ( 688 PWs) bands (ev): -92.1006 -92.1006 1.1073 1.1073 15.2696 15.2696 19.6346 19.6346 24.5505 24.5505 31.1308 31.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3283 0.3062 ( 688 PWs) bands (ev): -92.0975 -92.0975 2.1511 2.1511 13.7798 13.7798 18.8202 18.8202 24.4473 24.4473 29.5951 29.5951 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3283 0.3937 ( 694 PWs) bands (ev): -92.0944 -92.0944 3.5310 3.5310 12.4549 12.4549 17.0345 17.0345 24.4630 24.4630 28.7699 28.7699 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3283-0.7436 ( 697 PWs) bands (ev): -92.0919 -92.0919 5.2178 5.2178 11.0713 11.0713 15.1192 15.1192 24.8975 24.8975 28.6884 28.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3283-0.6561 ( 695 PWs) bands (ev): -92.0906 -92.0906 7.0995 7.0995 9.3603 9.3603 14.0371 14.0371 25.1850 25.1850 29.6272 29.6272 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2525-0.0875 ( 684 PWs) bands (ev): -92.1073 -92.1073 -0.8126 -0.8126 20.3636 20.3636 21.2725 21.2725 24.4720 24.4720 33.4295 33.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2525 0.0000 ( 684 PWs) bands (ev): -92.1081 -92.1081 -0.9901 -0.9901 20.7543 20.7543 22.5878 22.5878 23.0447 23.0447 34.1692 34.1692 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2525 0.1750 ( 686 PWs) bands (ev): -92.1049 -92.1049 -0.2799 -0.2799 18.7654 18.7654 20.8128 20.8128 25.2532 25.2532 30.8510 30.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2525 0.2624 ( 690 PWs) bands (ev): -92.1015 -92.1015 0.6079 0.6079 17.0953 17.0953 19.8649 19.8649 25.0115 25.0115 28.7542 28.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2525 0.3499 ( 690 PWs) bands (ev): -92.0977 -92.0977 1.8467 1.8467 15.4910 15.4910 17.8736 17.8736 24.9064 24.9064 27.7062 27.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2525 0.4374 ( 689 PWs) bands (ev): -92.0943 -92.0943 3.4163 3.4163 13.4951 13.4951 16.0240 16.0240 25.0093 25.0093 27.6890 27.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2525-0.6999 ( 697 PWs) bands (ev): -92.0919 -92.0919 5.2178 5.2178 11.0713 11.0713 15.1192 15.1192 24.8975 24.8975 28.6884 28.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2525-0.6124 ( 690 PWs) bands (ev): -92.0911 -92.0911 6.4555 6.4555 9.5669 9.5669 14.8571 14.8571 24.8156 24.8156 29.5702 29.5702 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1768-0.0437 ( 679 PWs) bands (ev): -92.1111 -92.1111 -1.6897 -1.6897 22.4238 22.4238 23.8706 23.8706 25.7190 25.7190 33.6793 33.6793 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1768 0.1312 ( 682 PWs) bands (ev): -92.1093 -92.1093 -1.3342 -1.3342 22.0788 22.0788 22.3859 22.3859 25.9129 25.9129 31.3615 31.3615 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1768 0.2187 ( 684 PWs) bands (ev): -92.1059 -92.1059 -0.6229 -0.6229 20.4334 20.4334 21.2758 21.2758 25.5349 25.5349 28.7788 28.7788 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1768 0.3062 ( 687 PWs) bands (ev): -92.1018 -92.1018 0.4419 0.4419 18.4931 18.4931 19.2279 19.2279 25.2638 25.2638 27.5281 27.5281 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1768 0.3937 ( 690 PWs) bands (ev): -92.0977 -92.0977 1.8467 1.8467 15.4910 15.4910 17.8736 17.8736 24.9064 24.9064 27.7062 27.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1768 0.4811 ( 694 PWs) bands (ev): -92.0944 -92.0944 3.5310 3.5310 12.4549 12.4549 17.0345 17.0345 24.4630 24.4630 28.7699 28.7699 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1768-0.6561 ( 693 PWs) bands (ev): -92.0926 -92.0926 5.1621 5.1621 10.1023 10.1023 16.6154 16.6154 24.1992 24.1992 29.9280 29.9280 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1010-0.0000 ( 674 PWs) bands (ev): -92.1137 -92.1137 -2.2159 -2.2159 24.1039 24.1039 25.3882 25.3882 26.7315 26.7315 34.3588 34.3589 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1010 0.0875 ( 680 PWs) bands (ev): -92.1127 -92.1127 -2.0389 -2.0389 23.9319 23.9319 24.5899 24.5899 26.4772 26.4772 33.0307 33.0307 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1010 0.1750 ( 679 PWs) bands (ev): -92.1100 -92.1100 -1.5076 -1.5076 22.9488 22.9488 22.9513 22.9513 25.9484 25.9484 30.3066 30.3066 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1010 0.2624 ( 684 PWs) bands (ev): -92.1059 -92.1059 -0.6229 -0.6229 20.4334 20.4334 21.2758 21.2758 25.5349 25.5349 28.7788 28.7788 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1010 0.3499 ( 690 PWs) bands (ev): -92.1015 -92.1015 0.6079 0.6079 17.0953 17.0953 19.8649 19.8649 25.0115 25.0115 28.7542 28.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1010 0.4374 ( 688 PWs) bands (ev): -92.0975 -92.0975 2.1511 2.1511 13.7798 13.7798 18.8202 18.8202 24.4473 24.4473 29.5951 29.5951 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1010 0.5249 ( 698 PWs) bands (ev): -92.0947 -92.0947 3.8538 3.8538 10.9473 10.9473 18.1824 18.1824 24.0517 24.0517 30.7146 30.7146 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1010-0.6124 ( 702 PWs) bands (ev): -92.0937 -92.0937 4.8790 4.8790 9.5372 9.5372 17.9683 17.9683 23.9125 23.9125 31.3219 31.3220 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0253 0.0437 ( 674 PWs) bands (ev): -92.1147 -92.1147 -2.3911 -2.3911 25.2580 25.2580 25.6164 25.6164 26.6475 26.6475 34.8239 34.8241 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0253 0.1312 ( 680 PWs) bands (ev): -92.1127 -92.1127 -2.0389 -2.0389 23.9319 23.9319 24.5899 24.5899 26.4772 26.4772 33.0307 33.0307 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0253 0.2187 ( 682 PWs) bands (ev): -92.1093 -92.1093 -1.3342 -1.3342 22.0788 22.0788 22.3859 22.3859 25.9129 25.9129 31.3615 31.3615 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0253 0.3062 ( 686 PWs) bands (ev): -92.1049 -92.1049 -0.2799 -0.2799 18.7654 18.7654 20.8128 20.8128 25.2532 25.2532 30.8510 30.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0253 0.3937 ( 688 PWs) bands (ev): -92.1006 -92.1006 1.1073 1.1073 15.2696 15.2696 19.6346 19.6346 24.5505 24.5505 31.1308 31.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0253 0.4811 ( 690 PWs) bands (ev): -92.0971 -92.0971 2.7553 2.7553 12.1111 12.1111 18.8300 18.8300 23.9846 23.9846 31.5786 31.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0253 0.5686 ( 695 PWs) bands (ev): -92.0951 -92.0951 4.2988 4.2988 9.7896 9.7896 18.4226 18.4226 23.6767 23.6767 31.6343 31.6343 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.0758 0.1312 ( 682 PWs) bands (ev): -92.1095 -92.1095 -1.3406 -1.3406 20.5583 20.5583 23.8482 23.8482 25.9455 25.9455 32.4333 33.4815 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.0758 0.2187 ( 681 PWs) bands (ev): -92.1066 -92.1066 -0.6410 -0.6410 18.7435 18.7435 22.4488 22.4488 24.7014 24.7014 32.6730 32.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.0758 0.3062 ( 684 PWs) bands (ev): -92.1030 -92.1030 0.4092 0.4092 16.9672 16.9672 19.8014 19.8014 23.4206 23.4206 33.5392 33.5392 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.0758 0.3937 ( 680 PWs) bands (ev): -92.0994 -92.0994 1.8008 1.8008 14.7461 14.7461 17.5005 17.5005 22.5509 22.5509 34.1262 34.1262 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.0758 0.4811 ( 692 PWs) bands (ev): -92.0966 -92.0966 3.4840 3.4840 12.0036 12.0036 16.3245 16.3245 21.9613 21.9613 34.6797 34.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.0758 0.5686 ( 694 PWs) bands (ev): -92.0950 -92.0950 5.1571 5.1571 9.6787 9.6787 15.8284 15.8284 21.6588 21.6588 34.8576 34.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.0758-0.0437 ( 679 PWs) bands (ev): -92.1111 -92.1111 -1.6897 -1.6897 22.4238 22.4238 23.8706 23.8706 25.7190 25.7190 33.6793 33.6793 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.1515 0.1750 ( 681 PWs) bands (ev): -92.1066 -92.1066 -0.6410 -0.6410 18.7435 18.7435 22.4488 22.4488 24.7014 24.7014 32.6730 32.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.1515 0.2624 ( 685 PWs) bands (ev): -92.1038 -92.1038 0.2291 0.2291 17.0201 17.0201 21.4509 21.4509 21.8011 21.8011 33.8542 33.8543 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.1515 0.3499 ( 687 PWs) bands (ev): -92.1007 -92.1007 1.4490 1.4490 15.3459 15.3459 18.4945 18.4945 20.6623 20.6623 35.5799 35.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.1515 0.4374 ( 685 PWs) bands (ev): -92.0979 -92.0979 3.0037 3.0037 13.2552 13.2552 16.2000 16.2000 20.0050 20.0050 36.9203 36.9205 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.1515 0.5249 ( 694 PWs) bands (ev): -92.0959 -92.0959 4.7997 4.7997 10.7424 10.7424 15.1629 15.1629 19.6022 19.6022 37.6198 37.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.1515 0.6124 ( 692 PWs) bands (ev): -92.0952 -92.0952 6.0399 6.0399 9.2013 9.2013 14.8716 14.8716 19.4669 19.4669 37.7962 37.7962 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.1515-0.0875 ( 684 PWs) bands (ev): -92.1086 -92.1086 -1.1612 -1.1612 20.5600 20.5600 22.9906 22.9906 25.8360 25.8360 32.0191 32.0191 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.1515-0.0000 ( 682 PWs) bands (ev): -92.1093 -92.1093 -1.3342 -1.3342 22.0788 22.0788 22.3859 22.3859 25.9129 25.9129 31.3615 31.3615 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.2273 0.2187 ( 684 PWs) bands (ev): -92.1030 -92.1030 0.4092 0.4092 16.9672 16.9672 19.8014 19.8014 23.4206 23.4206 33.5392 33.5392 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.2273 0.3062 ( 687 PWs) bands (ev): -92.1007 -92.1007 1.4490 1.4490 15.3459 15.3459 18.4945 18.4945 20.6623 20.6623 35.5799 35.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.2273 0.3937 ( 685 PWs) bands (ev): -92.0983 -92.0983 2.8400 2.8400 13.9281 13.9281 16.1774 16.1774 19.0405 19.0405 37.7496 37.7496 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.2273 0.4811 ( 691 PWs) bands (ev): -92.0965 -92.0965 4.5597 4.5597 12.1669 12.1669 14.0913 14.0913 18.3923 18.3923 39.4338 39.4339 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.2273 0.5686 ( 693 PWs) bands (ev): -92.0954 -92.0954 6.4168 6.4168 9.8978 9.8978 13.3634 13.3634 18.1162 18.1162 40.2779 40.2781 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.2273-0.1312 ( 686 PWs) bands (ev): -92.1049 -92.1049 -0.2799 -0.2799 18.7654 18.7654 20.8128 20.8128 25.2532 25.2532 30.8510 30.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.2273-0.0437 ( 684 PWs) bands (ev): -92.1059 -92.1059 -0.6229 -0.6229 20.4334 20.4334 21.2758 21.2758 25.5349 25.5349 28.7788 28.7788 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.3030 0.2624 ( 680 PWs) bands (ev): -92.0994 -92.0994 1.8008 1.8008 14.7461 14.7461 17.5005 17.5005 22.5509 22.5509 34.1262 34.1262 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.3030 0.3499 ( 685 PWs) bands (ev): -92.0979 -92.0979 3.0037 3.0037 13.2552 13.2552 16.2000 16.2000 20.0050 20.0050 36.9203 36.9206 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.3030 0.4374 ( 691 PWs) bands (ev): -92.0965 -92.0965 4.5597 4.5597 12.1669 12.1669 14.0913 14.0913 18.3923 18.3923 39.4338 39.4341 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.3030 0.5249 ( 700 PWs) bands (ev): -92.0955 -92.0955 6.4439 6.4439 11.5066 11.5066 11.5076 11.5076 17.7243 17.7243 41.9330 41.9350 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.3030 0.6124 ( 688 PWs) bands (ev): -92.0952 -92.0952 8.1034 8.1034 9.5644 9.5644 11.2862 11.2862 17.5431 17.5431 42.5726 42.5726 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.3030-0.1750 ( 687 PWs) bands (ev): -92.1008 -92.1008 0.9491 0.9491 16.5706 16.5706 18.4618 18.4618 24.6803 24.6803 30.5860 30.5860 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.3030-0.0875 ( 687 PWs) bands (ev): -92.1018 -92.1018 0.4419 0.4419 18.4931 18.4931 19.2279 19.2279 25.2638 25.2638 27.5281 27.5281 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.3030-0.0000 ( 695 PWs) bands (ev): -92.1022 -92.1022 0.2736 0.2736 19.5553 19.5553 19.5573 19.5573 25.1816 25.1816 26.0729 26.0729 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.3788 0.3062 ( 692 PWs) bands (ev): -92.0966 -92.0966 3.4840 3.4840 12.0036 12.0036 16.3245 16.3245 21.9613 21.9613 34.6797 34.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.3788 0.3937 ( 694 PWs) bands (ev): -92.0959 -92.0959 4.7997 4.7997 10.7424 10.7424 15.1629 15.1629 19.6022 19.6022 37.6198 37.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.3788 0.4811 ( 693 PWs) bands (ev): -92.0954 -92.0954 6.4168 6.4168 9.8978 9.8978 13.3634 13.3634 18.1162 18.1162 40.2779 40.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.3788 0.5686 ( 688 PWs) bands (ev): -92.0952 -92.0952 8.1034 8.1034 9.5644 9.5644 11.2862 11.2862 17.5431 17.5431 42.5726 42.5726 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.3788-0.2187 ( 689 PWs) bands (ev): -92.0972 -92.0972 2.4992 2.4992 13.6276 13.6276 17.1809 17.1809 24.1375 24.1375 31.0388 31.0388 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.3788-0.1312 ( 690 PWs) bands (ev): -92.0977 -92.0977 1.8467 1.8467 15.4910 15.4910 17.8736 17.8736 24.9064 24.9064 27.7062 27.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.3788-0.0437 ( 696 PWs) bands (ev): -92.0980 -92.0980 1.5222 1.5222 17.2259 17.2259 18.1192 18.1192 24.7412 24.7412 25.4085 25.4085 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.4546 0.3499 ( 694 PWs) bands (ev): -92.0950 -92.0950 5.1571 5.1571 9.6787 9.6787 15.8284 15.8284 21.6588 21.6588 34.8576 34.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.4546 0.4374 ( 692 PWs) bands (ev): -92.0952 -92.0952 6.0399 6.0399 9.2013 9.2013 14.8716 14.8716 19.4669 19.4669 37.7962 37.7962 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.4546 0.5249 ( 693 PWs) bands (ev): -92.0954 -92.0954 6.4168 6.4168 9.8978 9.8978 13.3634 13.3634 18.1162 18.1162 40.2779 40.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.4546 0.6124 ( 700 PWs) bands (ev): -92.0955 -92.0955 6.4439 6.4439 11.5066 11.5066 11.5076 11.5076 17.7243 17.7243 41.9345 41.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.4546-0.2624 ( 694 PWs) bands (ev): -92.0947 -92.0947 4.2394 4.2394 10.8643 10.8643 16.5204 16.5204 23.7439 23.7439 31.7351 31.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.4546-0.1750 ( 694 PWs) bands (ev): -92.0944 -92.0944 3.5310 3.5310 12.4549 12.4549 17.0345 17.0345 24.4630 24.4630 28.7699 28.7699 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.4546-0.0875 ( 690 PWs) bands (ev): -92.0942 -92.0942 3.0960 3.0960 14.2286 14.2286 17.0595 17.0595 24.1900 24.1900 26.3406 26.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.4546-0.0000 ( 696 PWs) bands (ev): -92.0941 -92.0941 2.9500 2.9500 15.5090 15.5090 16.4820 16.4820 24.3738 24.3738 25.0081 25.0081 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.5303 0.3937 ( 694 PWs) bands (ev): -92.0950 -92.0950 5.1571 5.1571 9.6787 9.6787 15.8284 15.8284 21.6588 21.6588 34.8576 34.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.5303 0.4811 ( 694 PWs) bands (ev): -92.0959 -92.0959 4.7997 4.7997 10.7424 10.7424 15.1629 15.1629 19.6022 19.6022 37.6198 37.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.5303 0.5686 ( 691 PWs) bands (ev): -92.0965 -92.0965 4.5597 4.5597 12.1669 12.1669 14.0913 14.0913 18.3923 18.3923 39.4338 39.4342 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.5303 0.9186 ( 695 PWs) bands (ev): -92.0938 -92.0938 5.3381 5.3381 9.4069 9.4069 16.3075 16.3075 23.6017 23.6017 32.0538 32.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.5303-0.2187 ( 693 PWs) bands (ev): -92.0926 -92.0926 5.1621 5.1621 10.1023 10.1023 16.6154 16.6154 24.1992 24.1992 29.9280 29.9280 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.5303-0.1312 ( 690 PWs) bands (ev): -92.0916 -92.0916 4.8668 4.8668 11.4483 11.4483 16.4140 16.4140 23.8642 23.8642 27.8217 27.8217 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143 0.5303-0.0437 ( 690 PWs) bands (ev): -92.0911 -92.0911 4.6789 4.6789 12.9412 12.9412 15.5016 15.5016 24.2650 24.2650 25.7985 25.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.4546-0.1750 ( 692 PWs) bands (ev): -92.0966 -92.0966 3.4840 3.4840 12.0036 12.0036 16.3245 16.3245 21.9613 21.9613 34.6797 34.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.4546-0.0875 ( 685 PWs) bands (ev): -92.0979 -92.0979 3.0037 3.0037 13.2552 13.2552 16.2000 16.2000 20.0050 20.0050 36.9203 36.9203 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.4546 0.0000 ( 685 PWs) bands (ev): -92.0983 -92.0983 2.8400 2.8400 13.9281 13.9281 16.1774 16.1774 19.0405 19.0405 37.7496 37.7501 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.4546 0.2624 ( 694 PWs) bands (ev): -92.0947 -92.0947 4.2394 4.2394 10.8643 10.8643 16.5204 16.5204 23.7439 23.7439 31.7351 31.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.4546 0.3499 ( 693 PWs) bands (ev): -92.0926 -92.0926 5.1621 5.1621 10.1023 10.1023 16.6154 16.6154 24.1992 24.1992 29.9280 29.9280 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.4546-0.7873 ( 692 PWs) bands (ev): -92.0907 -92.0907 5.9976 5.9976 9.9636 9.9636 16.1974 16.1974 23.7536 23.7536 28.8808 28.8808 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.4546-0.6999 ( 691 PWs) bands (ev): -92.0893 -92.0893 6.4338 6.4338 10.6083 10.6083 15.0595 15.0595 24.1156 24.1156 27.3547 27.3547 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.4546-0.6124 ( 698 PWs) bands (ev): -92.0889 -92.0889 6.5308 6.5308 11.2593 11.2593 14.2097 14.2097 25.4892 25.4892 25.4928 25.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.3788-0.1312 ( 680 PWs) bands (ev): -92.0994 -92.0994 1.8008 1.8008 14.7461 14.7461 17.5005 17.5005 22.5509 22.5509 34.1262 34.1262 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.3788-0.0437 ( 687 PWs) bands (ev): -92.1007 -92.1007 1.4490 1.4490 15.3459 15.3459 18.4945 18.4945 20.6623 20.6623 35.5799 35.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.3788 0.2187 ( 689 PWs) bands (ev): -92.0972 -92.0972 2.4992 2.4992 13.6276 13.6276 17.1809 17.1809 24.1375 24.1375 31.0388 31.0388 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.3788 0.3062 ( 694 PWs) bands (ev): -92.0944 -92.0944 3.5310 3.5310 12.4549 12.4549 17.0345 17.0345 24.4630 24.4630 28.7699 28.7699 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.3788 0.3937 ( 690 PWs) bands (ev): -92.0916 -92.0916 4.8668 4.8668 11.4483 11.4483 16.4140 16.4140 23.8642 23.8642 27.8217 27.8217 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.3788-0.7436 ( 691 PWs) bands (ev): -92.0893 -92.0893 6.4338 6.4338 10.6083 10.6083 15.0595 15.0595 24.1156 24.1156 27.3547 27.3547 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.3788-0.6561 ( 693 PWs) bands (ev): -92.0881 -92.0881 7.9961 7.9961 9.7643 9.7643 13.8146 13.8146 25.3844 25.3844 26.9859 26.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.3030-0.0875 ( 684 PWs) bands (ev): -92.1030 -92.1030 0.4092 0.4092 16.9672 16.9672 19.8014 19.8014 23.4206 23.4206 33.5392 33.5392 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.3030 0.0000 ( 685 PWs) bands (ev): -92.1038 -92.1038 0.2291 0.2291 17.0201 17.0201 21.4509 21.4509 21.8011 21.8011 33.8542 33.8543 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.3030 0.1750 ( 687 PWs) bands (ev): -92.1008 -92.1008 0.9491 0.9491 16.5706 16.5706 18.4618 18.4618 24.6803 24.6803 30.5860 30.5860 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.3030 0.2624 ( 690 PWs) bands (ev): -92.0977 -92.0977 1.8467 1.8467 15.4910 15.4910 17.8736 17.8736 24.9064 24.9064 27.7062 27.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.3030 0.3499 ( 690 PWs) bands (ev): -92.0942 -92.0942 3.0960 3.0960 14.2286 14.2286 17.0595 17.0595 24.1900 24.1900 26.3406 26.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.3030 0.4374 ( 690 PWs) bands (ev): -92.0911 -92.0911 4.6789 4.6789 12.9412 12.9412 15.5016 15.5016 24.2650 24.2650 25.7985 25.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.3030-0.6999 ( 698 PWs) bands (ev): -92.0889 -92.0889 6.5308 6.5308 11.2593 11.2593 14.2097 14.2097 25.4892 25.4892 25.4928 25.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.3030-0.6124 ( 693 PWs) bands (ev): -92.0881 -92.0881 7.9961 7.9961 9.7643 9.7643 13.8146 13.8146 25.3844 25.3844 26.9859 26.9859 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.2273-0.0437 ( 681 PWs) bands (ev): -92.1066 -92.1066 -0.6410 -0.6410 18.7435 18.7435 22.4488 22.4488 24.7014 24.7014 32.6730 32.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.2273 0.1312 ( 686 PWs) bands (ev): -92.1049 -92.1049 -0.2799 -0.2799 18.7654 18.7654 20.8128 20.8128 25.2532 25.2532 30.8510 30.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.2273 0.2187 ( 687 PWs) bands (ev): -92.1018 -92.1018 0.4419 0.4419 18.4931 18.4931 19.2279 19.2279 25.2638 25.2638 27.5281 27.5281 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.2273 0.3062 ( 696 PWs) bands (ev): -92.0980 -92.0980 1.5222 1.5222 17.2259 17.2259 18.1192 18.1192 24.7412 24.7412 25.4085 25.4085 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.2273 0.3937 ( 696 PWs) bands (ev): -92.0941 -92.0941 2.9500 2.9500 15.5090 15.5090 16.4820 16.4820 24.3738 24.3738 25.0081 25.0081 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.2273 0.4811 ( 690 PWs) bands (ev): -92.0911 -92.0911 4.6789 4.6789 12.9412 12.9412 15.5016 15.5016 24.2650 24.2650 25.7985 25.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.2273-0.6561 ( 691 PWs) bands (ev): -92.0893 -92.0893 6.4338 6.4338 10.6083 10.6083 15.0595 15.0595 24.1156 24.1156 27.3547 27.3547 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.1515-0.0000 ( 682 PWs) bands (ev): -92.1095 -92.1095 -1.3406 -1.3406 20.5583 20.5583 23.8482 23.8482 25.9455 25.9455 32.4333 32.4333 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.1515 0.0875 ( 684 PWs) bands (ev): -92.1086 -92.1086 -1.1612 -1.1612 20.5600 20.5600 22.9906 22.9906 25.8360 25.8360 32.0191 32.0191 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.1515 0.1750 ( 684 PWs) bands (ev): -92.1059 -92.1059 -0.6229 -0.6229 20.4334 20.4334 21.2758 21.2758 25.5349 25.5349 28.7788 28.7788 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.1515 0.2624 ( 695 PWs) bands (ev): -92.1022 -92.1022 0.2736 0.2736 19.5553 19.5553 19.5573 19.5573 25.1816 25.1816 26.0729 26.0729 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.1515 0.3499 ( 696 PWs) bands (ev): -92.0980 -92.0980 1.5222 1.5222 17.2259 17.2259 18.1192 18.1192 24.7412 24.7412 25.4085 25.4085 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.1515 0.4374 ( 690 PWs) bands (ev): -92.0942 -92.0942 3.0960 3.0960 14.2286 14.2286 17.0595 17.0595 24.1900 24.1900 26.3406 26.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.1515 0.5249 ( 690 PWs) bands (ev): -92.0916 -92.0916 4.8668 4.8668 11.4483 11.4483 16.4140 16.4140 23.8642 23.8642 27.8217 27.8217 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.1515-0.6124 ( 692 PWs) bands (ev): -92.0907 -92.0907 5.9976 5.9976 9.9636 9.9636 16.1974 16.1974 23.7536 23.7536 28.8808 28.8808 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.0758 0.0437 ( 679 PWs) bands (ev): -92.1111 -92.1111 -1.6897 -1.6897 22.4238 22.4238 23.8706 23.8706 25.7190 25.7190 33.6793 33.6793 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.0758 0.1312 ( 682 PWs) bands (ev): -92.1093 -92.1093 -1.3342 -1.3342 22.0788 22.0788 22.3859 22.3859 25.9129 25.9129 31.3615 31.3615 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.0758 0.2187 ( 684 PWs) bands (ev): -92.1059 -92.1059 -0.6229 -0.6229 20.4334 20.4334 21.2758 21.2758 25.5349 25.5349 28.7788 28.7788 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.0758 0.3062 ( 687 PWs) bands (ev): -92.1018 -92.1018 0.4419 0.4419 18.4931 18.4931 19.2279 19.2279 25.2638 25.2638 27.5281 27.5281 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.0758 0.3937 ( 690 PWs) bands (ev): -92.0977 -92.0977 1.8467 1.8467 15.4910 15.4910 17.8736 17.8736 24.9064 24.9064 27.7062 27.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.0758 0.4811 ( 694 PWs) bands (ev): -92.0944 -92.0944 3.5310 3.5310 12.4549 12.4549 17.0345 17.0345 24.4630 24.4630 28.7699 28.7699 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.0758 0.5686 ( 693 PWs) bands (ev): -92.0926 -92.0926 5.1621 5.1621 10.1023 10.1023 16.6154 16.6154 24.1992 24.1992 29.9280 29.9280 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.0000 0.0875 ( 679 PWs) bands (ev): -92.1111 -92.1111 -1.6897 -1.6897 22.4238 22.4238 23.8706 23.8706 25.7190 25.7190 33.6793 33.6793 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.0000 0.1750 ( 684 PWs) bands (ev): -92.1086 -92.1086 -1.1612 -1.1612 20.5600 20.5600 22.9906 22.9906 25.8360 25.8360 32.0191 32.0191 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.0000 0.2624 ( 686 PWs) bands (ev): -92.1049 -92.1049 -0.2799 -0.2799 18.7654 18.7654 20.8128 20.8128 25.2532 25.2532 30.8510 30.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.0000 0.3499 ( 687 PWs) bands (ev): -92.1008 -92.1008 0.9491 0.9491 16.5706 16.5706 18.4618 18.4618 24.6803 24.6803 30.5860 30.5860 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.0000 0.4374 ( 689 PWs) bands (ev): -92.0972 -92.0972 2.4992 2.4992 13.6276 13.6276 17.1809 17.1809 24.1375 24.1375 31.0388 31.0388 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.0000 0.5249 ( 694 PWs) bands (ev): -92.0947 -92.0947 4.2394 4.2394 10.8643 10.8643 16.5204 16.5204 23.7439 23.7439 31.7351 31.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.0000 0.6124 ( 695 PWs) bands (ev): -92.0938 -92.0938 5.3381 5.3381 9.4069 9.4069 16.3075 16.3075 23.6017 23.6017 32.0538 32.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2143-0.0000-0.0000 ( 676 PWs) bands (ev): -92.1120 -92.1120 -1.8658 -1.8658 23.8299 23.8299 24.4238 24.4238 24.4263 24.4263 34.3777 34.3784 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1010 0.1750 ( 680 PWs) bands (ev): -92.1048 -92.1048 -0.1252 -0.1252 16.8448 16.8448 22.5178 22.5178 25.1181 25.1181 30.8161 30.8161 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1010 0.2624 ( 678 PWs) bands (ev): -92.1021 -92.1021 0.7366 0.7366 15.1344 15.1344 21.3185 21.3185 23.7857 23.7857 31.6145 31.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1010 0.3499 ( 685 PWs) bands (ev): -92.0992 -92.0992 1.9437 1.9437 13.5884 13.5884 18.8350 18.8350 22.6046 22.6046 33.3818 33.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1010 0.4374 ( 692 PWs) bands (ev): -92.0966 -92.0966 3.4840 3.4840 12.0036 12.0036 16.3245 16.3245 21.9613 21.9613 34.6797 34.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1010 0.5249 ( 703 PWs) bands (ev): -92.0947 -92.0947 5.2953 5.2953 10.1008 10.1008 14.7747 14.7747 21.5953 21.5953 36.0632 36.7048 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1010 0.6124 ( 704 PWs) bands (ev): -92.0941 -92.0941 6.7130 6.7130 8.5939 8.5939 14.3045 14.3045 21.4734 21.4734 36.6068 36.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1010-0.0875 ( 681 PWs) bands (ev): -92.1066 -92.1066 -0.6410 -0.6410 18.7435 18.7435 22.4488 22.4488 24.7014 24.7014 32.6730 32.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1010-0.0000 ( 684 PWs) bands (ev): -92.1073 -92.1073 -0.8126 -0.8126 20.3636 20.3636 21.2725 21.2725 24.4720 24.4720 33.4295 33.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1768 0.2187 ( 678 PWs) bands (ev): -92.1021 -92.1021 0.7366 0.7366 15.1344 15.1344 21.3185 21.3185 23.7857 23.7857 31.6145 31.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1768 0.3062 ( 680 PWs) bands (ev): -92.0999 -92.0999 1.7577 1.7577 13.5625 13.5625 20.6061 20.6061 20.8492 20.8492 33.4228 33.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1768 0.3937 ( 693 PWs) bands (ev): -92.0977 -92.0977 3.1190 3.1190 12.1693 12.1693 17.6629 17.6629 20.0377 20.0377 35.7250 35.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1768 0.4811 ( 694 PWs) bands (ev): -92.0959 -92.0959 4.7997 4.7997 10.7424 10.7424 15.1629 15.1629 19.6022 19.6022 37.6198 37.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1768 0.5686 ( 696 PWs) bands (ev): -92.0950 -92.0950 6.6952 6.6952 8.9958 8.9958 13.8624 13.8624 19.3807 19.3807 38.8191 38.8192 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9583 0.9583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1768-0.1312 ( 679 PWs) bands (ev): -92.1039 -92.1039 0.0582 0.0582 16.9140 16.9140 21.6237 21.6237 25.0947 25.0947 31.9994 31.9995 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1768-0.0437 ( 686 PWs) bands (ev): -92.1049 -92.1049 -0.2799 -0.2799 18.7654 18.7654 20.8128 20.8128 25.2532 25.2532 30.8510 30.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2525 0.2624 ( 685 PWs) bands (ev): -92.0992 -92.0992 1.9437 1.9437 13.5884 13.5884 18.8350 18.8350 22.6046 22.6046 33.3818 33.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2525 0.3499 ( 693 PWs) bands (ev): -92.0977 -92.0977 3.1190 3.1190 12.1693 12.1693 17.6629 17.6629 20.0377 20.0377 35.7250 35.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2525 0.4374 ( 690 PWs) bands (ev): -92.0964 -92.0964 4.6247 4.6247 11.0104 11.0104 15.5365 15.5365 18.6230 18.6230 38.3073 38.3074 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2525 0.5249 ( 693 PWs) bands (ev): -92.0954 -92.0954 6.4168 6.4168 9.8978 9.8978 13.3634 13.3634 18.1162 18.1162 40.2779 40.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2525 0.6124 ( 688 PWs) bands (ev): -92.0951 -92.0951 8.3266 8.3266 8.3275 8.3275 12.4875 12.4875 17.9756 17.9756 41.0224 41.0224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2525-0.1750 ( 688 PWs) bands (ev): -92.1006 -92.1006 1.1073 1.1073 15.2696 15.2696 19.6346 19.6346 24.5505 24.5505 31.1308 31.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2525-0.0875 ( 690 PWs) bands (ev): -92.1015 -92.1015 0.6079 0.6079 17.0953 17.0953 19.8649 19.8649 25.0115 25.0115 28.7542 28.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2525-0.0000 ( 687 PWs) bands (ev): -92.1018 -92.1018 0.4419 0.4419 18.4931 18.4931 19.2279 19.2279 25.2638 25.2638 27.5281 27.5281 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3283 0.3062 ( 692 PWs) bands (ev): -92.0966 -92.0966 3.4840 3.4840 12.0036 12.0036 16.3245 16.3245 21.9613 21.9613 34.6797 34.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3283 0.3937 ( 694 PWs) bands (ev): -92.0959 -92.0959 4.7997 4.7997 10.7424 10.7424 15.1629 15.1629 19.6022 19.6022 37.6198 37.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3283 0.4811 ( 693 PWs) bands (ev): -92.0954 -92.0954 6.4168 6.4168 9.8978 9.8978 13.3634 13.3634 18.1162 18.1162 40.2780 40.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3283 0.5686 ( 688 PWs) bands (ev): -92.0952 -92.0952 8.1034 8.1034 9.5644 9.5644 11.2862 11.2862 17.5431 17.5431 42.5726 42.5726 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3283-0.2187 ( 689 PWs) bands (ev): -92.0972 -92.0972 2.4992 2.4992 13.6276 13.6276 17.1809 17.1809 24.1375 24.1375 31.0388 31.0388 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3283-0.1312 ( 690 PWs) bands (ev): -92.0977 -92.0977 1.8467 1.8467 15.4910 15.4910 17.8736 17.8736 24.9064 24.9064 27.7062 27.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3283-0.0437 ( 696 PWs) bands (ev): -92.0980 -92.0980 1.5222 1.5222 17.2259 17.2259 18.1192 18.1192 24.7412 24.7412 25.4085 25.4085 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4041 0.3499 ( 703 PWs) bands (ev): -92.0947 -92.0947 5.2953 5.2953 10.1008 10.1008 14.7747 14.7747 21.5953 21.5953 36.7046 36.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4041 0.4374 ( 696 PWs) bands (ev): -92.0950 -92.0950 6.6952 6.6952 8.9958 8.9958 13.8624 13.8624 19.3807 19.3807 38.8191 38.8192 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9583 0.9583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4041 0.5249 ( 688 PWs) bands (ev): -92.0951 -92.0951 8.3266 8.3266 8.3275 8.3275 12.4875 12.4875 17.9756 17.9756 41.0224 41.0225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4041 0.6124 ( 688 PWs) bands (ev): -92.0952 -92.0952 8.1034 8.1034 9.5644 9.5644 11.2862 11.2862 17.5431 17.5431 42.5726 42.5726 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4041-0.2624 ( 695 PWs) bands (ev): -92.0945 -92.0945 4.1978 4.1978 11.6204 11.6204 15.4443 15.4443 23.8330 23.8330 31.6914 31.6914 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4041-0.1750 ( 689 PWs) bands (ev): -92.0943 -92.0943 3.4163 3.4163 13.4951 13.4951 16.0240 16.0240 25.0093 25.0093 27.6890 27.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4041-0.0875 ( 696 PWs) bands (ev): -92.0941 -92.0941 2.9500 2.9500 15.5090 15.5090 16.4820 16.4820 24.3738 24.3738 25.0081 25.0081 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4041-0.0000 ( 699 PWs) bands (ev): -92.0941 -92.0941 2.7951 2.7951 16.6662 16.6662 16.6680 16.6680 22.7786 22.7786 24.8460 24.8460 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4798 0.3937 ( 704 PWs) bands (ev): -92.0941 -92.0941 6.7130 6.7130 8.5939 8.5939 14.3045 14.3045 21.4734 21.4734 36.6068 36.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4798 0.4811 ( 696 PWs) bands (ev): -92.0950 -92.0950 6.6952 6.6952 8.9958 8.9958 13.8624 13.8624 19.3807 19.3807 38.8192 38.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9583 0.9583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4798 0.5686 ( 693 PWs) bands (ev): -92.0954 -92.0954 6.4168 6.4168 9.8978 9.8978 13.3634 13.3634 18.1162 18.1162 40.2780 40.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4798 0.9186 ( 704 PWs) bands (ev): -92.0930 -92.0930 5.9772 5.9772 9.5107 9.5107 14.7027 14.7027 23.6533 23.6533 32.6404 32.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4798-0.2187 ( 697 PWs) bands (ev): -92.0919 -92.0919 5.2178 5.2178 11.0713 11.0713 15.1192 15.1192 24.8975 24.8975 28.6884 28.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4798-0.1312 ( 690 PWs) bands (ev): -92.0911 -92.0911 4.6789 4.6789 12.9412 12.9412 15.5016 15.5016 24.2650 24.2650 25.7985 25.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4798-0.0437 ( 690 PWs) bands (ev): -92.0906 -92.0906 4.4048 4.4048 14.6935 14.6935 15.5988 15.5988 22.3014 22.3014 24.9344 24.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5556 0.4374 ( 703 PWs) bands (ev): -92.0947 -92.0947 5.2953 5.2953 10.1008 10.1008 14.7747 14.7747 21.5953 21.5953 36.0632 36.7046 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5556 0.5249 ( 694 PWs) bands (ev): -92.0959 -92.0959 4.7997 4.7997 10.7424 10.7424 15.1629 15.1629 19.6022 19.6022 37.6198 37.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5556 0.6124 ( 690 PWs) bands (ev): -92.0964 -92.0964 4.6247 4.6247 11.0104 11.0104 15.5365 15.5365 18.6230 18.6230 38.3072 38.3072 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5556 0.8748 ( 704 PWs) bands (ev): -92.0930 -92.0930 5.9772 5.9772 9.5107 9.5107 14.7027 14.7027 23.6533 23.6533 32.6404 32.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5556 0.9623 ( 690 PWs) bands (ev): -92.0911 -92.0911 6.4555 6.4555 9.5669 9.5669 14.8571 14.8571 24.8156 24.8156 29.5702 29.5702 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5556-0.1750 ( 691 PWs) bands (ev): -92.0893 -92.0893 6.4338 6.4338 10.6083 10.6083 15.0595 15.0595 24.1156 24.1156 27.3547 27.3547 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5556-0.0875 ( 694 PWs) bands (ev): -92.0882 -92.0882 6.2543 6.2543 12.1691 12.1691 14.9488 14.9488 22.6751 22.6751 25.6689 25.6689 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5556-0.0000 ( 695 PWs) bands (ev): -92.0877 -92.0877 6.1751 6.1751 13.3180 13.3180 14.4258 14.4258 22.0839 22.0839 24.9504 24.9504 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4293-0.1312 ( 692 PWs) bands (ev): -92.0966 -92.0966 3.4840 3.4840 12.0036 12.0036 16.3245 16.3245 21.9613 21.9613 34.6797 34.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4293-0.0437 ( 693 PWs) bands (ev): -92.0977 -92.0977 3.1190 3.1190 12.1693 12.1693 17.6629 17.6629 20.0377 20.0377 35.7250 35.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4293 0.2187 ( 695 PWs) bands (ev): -92.0945 -92.0945 4.1978 4.1978 11.6204 11.6204 15.4443 15.4443 23.8330 23.8330 31.6914 31.6914 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4293 0.3062 ( 697 PWs) bands (ev): -92.0919 -92.0919 5.2178 5.2178 11.0713 11.0713 15.1192 15.1192 24.8975 24.8975 28.6884 28.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4293 0.3937 ( 691 PWs) bands (ev): -92.0893 -92.0893 6.4338 6.4338 10.6083 10.6083 15.0595 15.0595 24.1156 24.1156 27.3547 27.3547 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4293-0.7436 ( 696 PWs) bands (ev): -92.0873 -92.0873 7.5403 7.5403 10.6058 10.6058 14.7308 14.7308 22.8491 22.8491 27.0536 27.0536 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4293-0.6561 ( 691 PWs) bands (ev): -92.0861 -92.0861 8.0669 8.0669 11.2944 11.2944 13.8752 13.8752 22.7585 22.7585 25.4195 25.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3536-0.0875 ( 685 PWs) bands (ev): -92.0992 -92.0992 1.9437 1.9437 13.5884 13.5884 18.8350 18.8350 22.6046 22.6046 33.3818 33.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3536 0.0000 ( 680 PWs) bands (ev): -92.0999 -92.0999 1.7577 1.7577 13.5625 13.5625 20.6061 20.6061 20.8492 20.8492 33.4228 33.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3536 0.1750 ( 689 PWs) bands (ev): -92.0972 -92.0972 2.4992 2.4992 13.6276 13.6276 17.1809 17.1809 24.1375 24.1375 31.0388 31.0388 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3536 0.2624 ( 689 PWs) bands (ev): -92.0943 -92.0943 3.4163 3.4163 13.4951 13.4951 16.0240 16.0240 25.0093 25.0093 27.6890 27.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3536 0.3499 ( 690 PWs) bands (ev): -92.0911 -92.0911 4.6789 4.6789 12.9412 12.9412 15.5016 15.5016 24.2650 24.2650 25.7985 25.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3536 0.4374 ( 694 PWs) bands (ev): -92.0882 -92.0882 6.2543 6.2543 12.1691 12.1691 14.9488 14.9488 22.6751 22.6751 25.6689 25.6689 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3536-0.6999 ( 691 PWs) bands (ev): -92.0861 -92.0861 8.0669 8.0669 11.2944 11.2944 13.8752 13.8752 22.7585 22.7585 25.4195 25.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3536-0.6124 ( 697 PWs) bands (ev): -92.0854 -92.0854 9.9063 9.9063 9.9073 9.9073 13.2734 13.2734 24.1486 24.1490 26.1940 26.1941 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2778-0.0437 ( 678 PWs) bands (ev): -92.1021 -92.1021 0.7366 0.7366 15.1344 15.1344 21.3185 21.3185 23.7857 23.7857 31.6145 31.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2778 0.1312 ( 688 PWs) bands (ev): -92.1006 -92.1006 1.1073 1.1073 15.2696 15.2696 19.6346 19.6346 24.5505 24.5505 31.1308 31.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2778 0.2187 ( 690 PWs) bands (ev): -92.0977 -92.0977 1.8467 1.8467 15.4910 15.4910 17.8736 17.8736 24.9064 24.9064 27.7062 27.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2778 0.3062 ( 696 PWs) bands (ev): -92.0941 -92.0941 2.9500 2.9500 15.5090 15.5090 16.4820 16.4820 24.3738 24.3738 25.0081 25.0081 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2778 0.3937 ( 690 PWs) bands (ev): -92.0906 -92.0906 4.4048 4.4048 14.6935 14.6935 15.5988 15.5988 22.3014 22.3014 24.9344 24.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2778 0.4811 ( 695 PWs) bands (ev): -92.0877 -92.0877 6.1751 6.1751 13.3180 13.3180 14.4258 14.4258 22.0839 22.0839 24.9504 24.9504 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2778-0.6561 ( 691 PWs) bands (ev): -92.0861 -92.0861 8.0669 8.0669 11.2944 11.2944 13.8752 13.8752 22.7585 22.7585 25.4195 25.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2020-0.0000 ( 680 PWs) bands (ev): -92.1048 -92.1048 -0.1252 -0.1252 16.8448 16.8448 22.5178 22.5178 25.1181 25.1181 30.8161 30.8161 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2020 0.0875 ( 679 PWs) bands (ev): -92.1039 -92.1039 0.0582 0.0582 16.9140 16.9140 21.6237 21.6237 25.0947 25.0947 31.9994 31.9995 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2020 0.1750 ( 690 PWs) bands (ev): -92.1015 -92.1015 0.6079 0.6079 17.0953 17.0953 19.8649 19.8649 25.0115 25.0115 28.7542 28.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2020 0.2624 ( 696 PWs) bands (ev): -92.0980 -92.0980 1.5222 1.5222 17.2259 17.2259 18.1192 18.1192 24.7412 24.7412 25.4085 25.4085 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2020 0.3499 ( 699 PWs) bands (ev): -92.0941 -92.0941 2.7951 2.7951 16.6662 16.6662 16.6680 16.6680 22.7786 22.7786 24.8460 24.8460 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2020 0.4374 ( 690 PWs) bands (ev): -92.0906 -92.0906 4.4048 4.4048 14.6935 14.6935 15.5988 15.5988 22.3014 22.3014 24.9344 24.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2020 0.5249 ( 694 PWs) bands (ev): -92.0882 -92.0882 6.2543 6.2543 12.1691 12.1691 14.9488 14.9488 22.6751 22.6751 25.6689 25.6689 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2020-0.6124 ( 696 PWs) bands (ev): -92.0873 -92.0873 7.5403 7.5403 10.6058 10.6058 14.7308 14.7308 22.8491 22.8491 27.0536 27.0536 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1263 0.0437 ( 681 PWs) bands (ev): -92.1066 -92.1066 -0.6410 -0.6410 18.7435 18.7435 22.4488 22.4488 24.7014 24.7014 32.6730 32.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1263 0.1312 ( 686 PWs) bands (ev): -92.1049 -92.1049 -0.2799 -0.2799 18.7654 18.7654 20.8128 20.8128 25.2532 25.2532 30.8510 30.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1263 0.2187 ( 687 PWs) bands (ev): -92.1018 -92.1018 0.4419 0.4419 18.4931 18.4931 19.2279 19.2279 25.2638 25.2638 27.5281 27.5281 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1263 0.3062 ( 696 PWs) bands (ev): -92.0980 -92.0980 1.5222 1.5222 17.2259 17.2259 18.1192 18.1192 24.7412 24.7412 25.4085 25.4085 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1263 0.3937 ( 696 PWs) bands (ev): -92.0941 -92.0941 2.9500 2.9500 15.5090 15.5090 16.4820 16.4820 24.3738 24.3738 25.0081 25.0081 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1263 0.4811 ( 690 PWs) bands (ev): -92.0911 -92.0911 4.6789 4.6789 12.9412 12.9412 15.5016 15.5016 24.2650 24.2650 25.7985 25.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1263 0.5686 ( 691 PWs) bands (ev): -92.0893 -92.0893 6.4338 6.4338 10.6083 10.6083 15.0595 15.0595 24.1156 24.1156 27.3547 27.3547 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0505 0.0875 ( 684 PWs) bands (ev): -92.1073 -92.1073 -0.8126 -0.8126 20.3636 20.3636 21.2725 21.2725 24.4720 24.4720 33.4295 33.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0505 0.1750 ( 686 PWs) bands (ev): -92.1049 -92.1049 -0.2799 -0.2799 18.7654 18.7654 20.8128 20.8128 25.2532 25.2532 30.8510 30.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0505 0.2624 ( 690 PWs) bands (ev): -92.1015 -92.1015 0.6079 0.6079 17.0953 17.0953 19.8649 19.8649 25.0115 25.0115 28.7542 28.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0505 0.3499 ( 690 PWs) bands (ev): -92.0977 -92.0977 1.8467 1.8467 15.4910 15.4910 17.8736 17.8736 24.9064 24.9064 27.7062 27.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0505 0.4374 ( 689 PWs) bands (ev): -92.0943 -92.0943 3.4163 3.4163 13.4951 13.4951 16.0240 16.0240 25.0093 25.0093 27.6890 27.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0505 0.5249 ( 697 PWs) bands (ev): -92.0919 -92.0919 5.2178 5.2178 11.0713 11.0713 15.1192 15.1192 24.8975 24.8975 28.6884 28.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0505 0.6124 ( 690 PWs) bands (ev): -92.0911 -92.0911 6.4555 6.4555 9.5669 9.5669 14.8571 14.8571 24.8156 24.8156 29.5702 29.5702 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0505-0.0000 ( 684 PWs) bands (ev): -92.1081 -92.1081 -0.9901 -0.9901 20.7543 20.7543 22.5878 22.5878 23.0447 23.0447 34.1691 34.1692 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0253 0.1312 ( 681 PWs) bands (ev): -92.1066 -92.1066 -0.6410 -0.6410 18.7435 18.7435 22.4488 22.4488 24.7014 24.7014 32.6730 32.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0253 0.2187 ( 679 PWs) bands (ev): -92.1039 -92.1039 0.0582 0.0582 16.9140 16.9140 21.6237 21.6237 25.0947 25.0947 31.9994 31.9999 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0253 0.3062 ( 688 PWs) bands (ev): -92.1006 -92.1006 1.1073 1.1073 15.2696 15.2696 19.6346 19.6346 24.5505 24.5505 31.1308 31.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0253 0.3937 ( 689 PWs) bands (ev): -92.0972 -92.0972 2.4992 2.4992 13.6276 13.6276 17.1809 17.1809 24.1375 24.1375 31.0388 31.0388 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0253 0.4811 ( 695 PWs) bands (ev): -92.0945 -92.0945 4.1978 4.1978 11.6204 11.6204 15.4443 15.4443 23.8330 23.8330 31.6914 31.6914 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0253 0.5686 ( 704 PWs) bands (ev): -92.0930 -92.0930 5.9772 5.9772 9.5107 9.5107 14.7027 14.7027 23.6533 23.6533 32.6404 32.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0253-0.0437 ( 684 PWs) bands (ev): -92.1081 -92.1081 -0.9901 -0.9901 20.7543 20.7543 22.5878 22.5878 23.0447 23.0447 34.1691 34.1692 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.1263 0.2187 ( 678 PWs) bands (ev): -92.1005 -92.1005 1.3903 1.3903 13.4078 13.4078 21.5203 21.5203 24.4213 24.4213 29.6550 29.6550 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.1263 0.3062 ( 683 PWs) bands (ev): -92.0985 -92.0985 2.3645 2.3645 11.9426 11.9426 20.5398 20.5398 23.1148 23.1148 30.8598 30.8598 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.1263 0.3937 ( 693 PWs) bands (ev): -92.0966 -92.0966 3.6398 3.6398 10.7321 10.7321 18.2524 18.2524 22.0896 22.0896 33.1059 33.1059 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.1263 0.4811 ( 694 PWs) bands (ev): -92.0950 -92.0950 5.1571 5.1571 9.6787 9.6787 15.8284 15.8284 21.6588 21.6588 34.8576 34.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.1263 0.5686 ( 704 PWs) bands (ev): -92.0941 -92.0941 6.7130 6.7130 8.5939 8.5939 14.3045 14.3045 21.4734 21.4734 36.6068 36.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.1263-0.1312 ( 678 PWs) bands (ev): -92.1021 -92.1021 0.7366 0.7366 15.1344 15.1344 21.3185 21.3185 23.7857 23.7857 31.6145 31.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.1263-0.0437 ( 684 PWs) bands (ev): -92.1030 -92.1030 0.4092 0.4092 16.9672 16.9672 19.8014 19.8014 23.4206 23.4206 33.5392 33.5399 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.2020 0.2624 ( 683 PWs) bands (ev): -92.0985 -92.0985 2.3645 2.3645 11.9426 11.9426 20.5398 20.5398 23.1148 23.1148 30.8598 30.8598 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.2020 0.3499 ( 694 PWs) bands (ev): -92.0972 -92.0972 3.4381 3.4381 10.6890 10.6890 20.0862 20.0862 20.2583 20.2583 33.0698 33.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.2020 0.4374 ( 696 PWs) bands (ev): -92.0961 -92.0961 4.7360 4.7360 9.7715 9.7715 17.2508 17.2508 19.7212 19.7212 35.7095 35.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.2020 0.5249 ( 692 PWs) bands (ev): -92.0952 -92.0952 6.0399 6.0399 9.2013 9.2013 14.8716 14.8716 19.4669 19.4669 37.7962 37.7962 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.2020 0.6124 ( 696 PWs) bands (ev): -92.0950 -92.0950 6.6952 6.6952 8.9958 8.9958 13.8624 13.8624 19.3807 19.3807 38.8191 38.8192 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9583 0.9583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.2020-0.1750 ( 688 PWs) bands (ev): -92.0997 -92.0997 1.5809 1.5809 13.5002 13.5002 20.6046 20.6046 24.4395 24.4395 31.0214 31.0214 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.2020-0.0875 ( 688 PWs) bands (ev): -92.1006 -92.1006 1.1073 1.1073 15.2696 15.2696 19.6346 19.6346 24.5505 24.5505 31.1308 31.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.2020-0.0000 ( 687 PWs) bands (ev): -92.1008 -92.1008 0.9491 0.9491 16.5706 16.5706 18.4618 18.4618 24.6803 24.6803 30.5860 30.5860 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.2778 0.3062 ( 693 PWs) bands (ev): -92.0966 -92.0966 3.6398 3.6398 10.7321 10.7321 18.2524 18.2524 22.0896 22.0896 33.1059 33.1059 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.2778 0.3937 ( 696 PWs) bands (ev): -92.0961 -92.0961 4.7360 4.7360 9.7715 9.7715 17.2508 17.2508 19.7212 19.7212 35.7095 35.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.2778 0.4811 ( 692 PWs) bands (ev): -92.0957 -92.0957 5.8148 5.8148 9.4338 9.4338 15.3214 15.3214 18.4862 18.4862 38.4691 38.4691 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.2778 0.5686 ( 693 PWs) bands (ev): -92.0954 -92.0954 6.4168 6.4168 9.8978 9.8978 13.3634 13.3634 18.1162 18.1162 40.2779 40.2779 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.2778-0.2187 ( 690 PWs) bands (ev): -92.0971 -92.0971 2.7553 2.7553 12.1111 12.1111 18.8300 18.8300 23.9846 23.9846 31.5786 31.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.2778-0.1312 ( 688 PWs) bands (ev): -92.0975 -92.0975 2.1511 2.1511 13.7798 13.7798 18.8202 18.8202 24.4473 24.4473 29.5951 29.5951 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.2778-0.0437 ( 690 PWs) bands (ev): -92.0977 -92.0977 1.8467 1.8467 15.4910 15.4910 17.8736 17.8736 24.9064 24.9064 27.7062 27.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.3536 0.3499 ( 694 PWs) bands (ev): -92.0950 -92.0950 5.1571 5.1571 9.6787 9.6787 15.8284 15.8284 21.6588 21.6588 34.8576 34.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.3536 0.4374 ( 692 PWs) bands (ev): -92.0952 -92.0952 6.0399 6.0399 9.2013 9.2013 14.8716 14.8716 19.4669 19.4669 37.7962 37.7962 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.3536 0.5249 ( 693 PWs) bands (ev): -92.0954 -92.0954 6.4168 6.4168 9.8978 9.8978 13.3634 13.3634 18.1162 18.1162 40.2779 40.2779 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.3536 0.6124 ( 700 PWs) bands (ev): -92.0955 -92.0955 6.4439 6.4439 11.5066 11.5066 11.5076 11.5076 17.7243 17.7243 41.9329 41.9360 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.3536-0.2624 ( 694 PWs) bands (ev): -92.0947 -92.0947 4.2394 4.2394 10.8643 10.8643 16.5204 16.5204 23.7439 23.7439 31.7351 31.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.3536-0.1750 ( 694 PWs) bands (ev): -92.0944 -92.0944 3.5310 3.5310 12.4549 12.4549 17.0345 17.0345 24.4630 24.4630 28.7699 28.7699 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.3536-0.0875 ( 690 PWs) bands (ev): -92.0942 -92.0942 3.0960 3.0960 14.2286 14.2286 17.0595 17.0595 24.1900 24.1900 26.3406 26.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.3536-0.0000 ( 696 PWs) bands (ev): -92.0941 -92.0941 2.9500 2.9500 15.5090 15.5090 16.4820 16.4820 24.3738 24.3738 25.0081 25.0081 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.4293 0.3937 ( 704 PWs) bands (ev): -92.0941 -92.0941 6.7130 6.7130 8.5939 8.5939 14.3045 14.3045 21.4734 21.4734 36.6068 36.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.4293 0.4811 ( 696 PWs) bands (ev): -92.0950 -92.0950 6.6952 6.6952 8.9958 8.9958 13.8624 13.8624 19.3807 19.3807 38.8191 38.8192 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9583 0.9583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.4293 0.5686 ( 693 PWs) bands (ev): -92.0954 -92.0954 6.4168 6.4168 9.8978 9.8978 13.3634 13.3634 18.1162 18.1162 40.2779 40.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.4293 0.9186 ( 704 PWs) bands (ev): -92.0930 -92.0930 5.9772 5.9772 9.5107 9.5107 14.7027 14.7027 23.6533 23.6533 32.6404 32.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.4293-0.2187 ( 697 PWs) bands (ev): -92.0919 -92.0919 5.2178 5.2178 11.0713 11.0713 15.1192 15.1192 24.8975 24.8975 28.6884 28.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.4293-0.1312 ( 690 PWs) bands (ev): -92.0911 -92.0911 4.6789 4.6789 12.9412 12.9412 15.5016 15.5016 24.2650 24.2650 25.7985 25.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.4293-0.0437 ( 690 PWs) bands (ev): -92.0906 -92.0906 4.4048 4.4048 14.6935 14.6935 15.5988 15.5988 22.3014 22.3014 24.9344 24.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.5051 0.4374 ( 704 PWs) bands (ev): -92.0941 -92.0941 6.7130 6.7130 8.5939 8.5939 14.3045 14.3045 21.4734 21.4734 36.6069 36.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.5051 0.5249 ( 692 PWs) bands (ev): -92.0952 -92.0952 6.0399 6.0399 9.2013 9.2013 14.8716 14.8716 19.4669 19.4669 37.7962 37.7962 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.5051 0.6124 ( 692 PWs) bands (ev): -92.0957 -92.0957 5.8148 5.8148 9.4338 9.4338 15.3214 15.3214 18.4862 18.4862 38.4691 38.4692 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.5051 0.8748 ( 703 PWs) bands (ev): -92.0924 -92.0924 7.8260 7.8260 7.8269 7.8269 14.0374 14.0374 23.6246 23.6246 34.2485 34.2493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.5051 0.9623 ( 695 PWs) bands (ev): -92.0906 -92.0906 7.0995 7.0995 9.3603 9.3603 14.0371 14.0371 25.1850 25.1850 29.6272 29.6272 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.5051-0.1750 ( 698 PWs) bands (ev): -92.0889 -92.0889 6.5308 6.5308 11.2593 11.2593 14.2097 14.2097 25.4892 25.4892 25.4928 25.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.5051-0.0875 ( 695 PWs) bands (ev): -92.0877 -92.0877 6.1751 6.1751 13.3180 13.3180 14.4258 14.4258 22.0839 22.0839 24.9504 24.9504 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.5051-0.0000 ( 691 PWs) bands (ev): -92.0873 -92.0873 6.0545 6.0545 14.5248 14.5248 14.5264 14.5264 20.4251 20.4251 24.6348 24.6348 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.5808 0.4811 ( 694 PWs) bands (ev): -92.0950 -92.0950 5.1571 5.1571 9.6787 9.6787 15.8284 15.8284 21.6588 21.6588 34.8576 34.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.5808 0.5686 ( 696 PWs) bands (ev): -92.0961 -92.0961 4.7360 4.7360 9.7715 9.7715 17.2508 17.2508 19.7212 19.7212 35.7095 35.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.5808 0.8311 ( 704 PWs) bands (ev): -92.0930 -92.0930 5.9772 5.9772 9.5107 9.5107 14.7027 14.7027 23.6533 23.6533 32.6404 32.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.5808 0.9186 ( 695 PWs) bands (ev): -92.0906 -92.0906 7.0995 7.0995 9.3603 9.3603 14.0371 14.0371 25.1850 25.1850 29.6272 29.6273 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.5808 1.0060 ( 693 PWs) bands (ev): -92.0881 -92.0881 7.9961 7.9961 9.7643 9.7643 13.8146 13.8146 25.3844 25.3844 26.9859 26.9859 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.5808-0.1312 ( 691 PWs) bands (ev): -92.0861 -92.0861 8.0669 8.0669 11.2944 11.2944 13.8752 13.8752 22.7585 22.7585 25.4195 25.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.5808-0.0437 ( 694 PWs) bands (ev): -92.0851 -92.0851 7.9717 7.9717 12.9745 12.9745 13.8729 13.8729 20.4521 20.4521 24.2222 24.2222 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.4041-0.0875 ( 693 PWs) bands (ev): -92.0966 -92.0966 3.6398 3.6398 10.7321 10.7321 18.2524 18.2524 22.0896 22.0896 33.1059 33.1059 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.4041 0.0000 ( 694 PWs) bands (ev): -92.0972 -92.0972 3.4381 3.4381 10.6890 10.6890 20.0862 20.0862 20.2583 20.2583 33.0698 33.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.4041 0.1750 ( 694 PWs) bands (ev): -92.0947 -92.0947 4.2394 4.2394 10.8643 10.8643 16.5204 16.5204 23.7439 23.7439 31.7351 31.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.4041 0.2624 ( 697 PWs) bands (ev): -92.0919 -92.0919 5.2178 5.2178 11.0713 11.0713 15.1192 15.1192 24.8975 24.8975 28.6884 28.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.4041 0.3499 ( 698 PWs) bands (ev): -92.0889 -92.0889 6.5308 6.5308 11.2593 11.2593 14.2097 14.2097 25.4892 25.4892 25.4928 25.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.4041 0.4374 ( 691 PWs) bands (ev): -92.0861 -92.0861 8.0669 8.0669 11.2944 11.2944 13.8752 13.8752 22.7585 22.7585 25.4195 25.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.4041-0.6999 ( 696 PWs) bands (ev): -92.0843 -92.0843 9.4544 9.4544 11.4458 11.4458 13.6541 13.6541 21.0637 21.0637 23.6978 23.6978 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.4041-0.6124 ( 695 PWs) bands (ev): -92.0836 -92.0836 9.9327 9.9327 11.9869 11.9869 13.1788 13.1788 20.7013 20.7013 22.5531 22.5531 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.3283-0.0437 ( 683 PWs) bands (ev): -92.0985 -92.0985 2.3645 2.3645 11.9426 11.9426 20.5398 20.5398 23.1148 23.1148 30.8598 30.8598 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.3283 0.1312 ( 690 PWs) bands (ev): -92.0971 -92.0971 2.7553 2.7553 12.1111 12.1111 18.8300 18.8300 23.9846 23.9846 31.5786 31.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.3283 0.2187 ( 694 PWs) bands (ev): -92.0944 -92.0944 3.5310 3.5310 12.4549 12.4549 17.0345 17.0345 24.4630 24.4630 28.7699 28.7699 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.3283 0.3062 ( 690 PWs) bands (ev): -92.0911 -92.0911 4.6789 4.6789 12.9412 12.9412 15.5016 15.5016 24.2650 24.2650 25.7985 25.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.3283 0.3937 ( 695 PWs) bands (ev): -92.0877 -92.0877 6.1751 6.1751 13.3180 13.3180 14.4258 14.4258 22.0839 22.0839 24.9504 24.9504 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.3283 0.4811 ( 694 PWs) bands (ev): -92.0851 -92.0851 7.9717 7.9717 12.9745 12.9745 13.8729 13.8729 20.4521 20.4521 24.2222 24.2222 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.3283-0.6561 ( 695 PWs) bands (ev): -92.0836 -92.0836 9.9327 9.9327 11.9869 11.9869 13.1788 13.1788 20.7013 20.7013 22.5531 22.5531 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.2525 0.0000 ( 678 PWs) bands (ev): -92.1005 -92.1005 1.3903 1.3903 13.4078 13.4078 21.5203 21.5203 24.4213 24.4213 29.6550 29.6550 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.2525 0.0875 ( 688 PWs) bands (ev): -92.0997 -92.0997 1.5809 1.5809 13.5002 13.5002 20.6046 20.6046 24.4395 24.4395 31.0214 31.0214 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.2525 0.1750 ( 688 PWs) bands (ev): -92.0975 -92.0975 2.1511 2.1511 13.7798 13.7798 18.8202 18.8202 24.4473 24.4473 29.5951 29.5951 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.2525 0.2624 ( 690 PWs) bands (ev): -92.0942 -92.0942 3.0960 3.0960 14.2286 14.2286 17.0595 17.0595 24.1900 24.1900 26.3406 26.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.2525 0.3499 ( 690 PWs) bands (ev): -92.0906 -92.0906 4.4048 4.4048 14.6935 14.6935 15.5988 15.5988 22.3014 22.3014 24.9344 24.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.2525 0.4374 ( 691 PWs) bands (ev): -92.0873 -92.0873 6.0545 6.0545 14.5248 14.5248 14.5264 14.5264 20.4251 20.4251 24.6348 24.6348 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.2525 0.5249 ( 694 PWs) bands (ev): -92.0851 -92.0851 7.9717 7.9717 12.9746 12.9746 13.8729 13.8729 20.4521 20.4521 24.2222 24.2222 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.2525-0.6124 ( 696 PWs) bands (ev): -92.0843 -92.0843 9.4544 9.4544 11.4458 11.4458 13.6541 13.6541 21.0637 21.0637 23.6978 23.6978 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.1768 0.0437 ( 678 PWs) bands (ev): -92.1021 -92.1021 0.7366 0.7366 15.1344 15.1344 21.3185 21.3185 23.7857 23.7857 31.6145 31.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.1768 0.1312 ( 688 PWs) bands (ev): -92.1006 -92.1006 1.1073 1.1073 15.2696 15.2696 19.6346 19.6346 24.5505 24.5505 31.1308 31.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.1768 0.2187 ( 690 PWs) bands (ev): -92.0977 -92.0977 1.8467 1.8467 15.4910 15.4910 17.8736 17.8736 24.9064 24.9064 27.7062 27.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.1768 0.3062 ( 696 PWs) bands (ev): -92.0941 -92.0941 2.9500 2.9500 15.5090 15.5090 16.4820 16.4820 24.3738 24.3738 25.0081 25.0081 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.1768 0.3937 ( 690 PWs) bands (ev): -92.0906 -92.0906 4.4048 4.4048 14.6935 14.6935 15.5988 15.5988 22.3014 22.3014 24.9344 24.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.1768 0.4811 ( 695 PWs) bands (ev): -92.0877 -92.0877 6.1751 6.1751 13.3180 13.3180 14.4258 14.4258 22.0839 22.0839 24.9504 24.9504 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.1768 0.5686 ( 691 PWs) bands (ev): -92.0861 -92.0861 8.0669 8.0669 11.2944 11.2944 13.8752 13.8752 22.7585 22.7585 25.4195 25.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.1010 0.0875 ( 684 PWs) bands (ev): -92.1030 -92.1030 0.4092 0.4092 16.9672 16.9672 19.8014 19.8014 23.4206 23.4206 33.5392 33.5392 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.1010 0.1750 ( 687 PWs) bands (ev): -92.1008 -92.1008 0.9491 0.9491 16.5706 16.5706 18.4618 18.4618 24.6803 24.6803 30.5860 30.5860 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.1010 0.2624 ( 690 PWs) bands (ev): -92.0977 -92.0977 1.8467 1.8467 15.4910 15.4910 17.8736 17.8736 24.9064 24.9064 27.7062 27.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.1010 0.3499 ( 690 PWs) bands (ev): -92.0942 -92.0942 3.0960 3.0960 14.2286 14.2286 17.0595 17.0595 24.1900 24.1900 26.3406 26.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.1010 0.4374 ( 690 PWs) bands (ev): -92.0911 -92.0911 4.6789 4.6789 12.9412 12.9412 15.5016 15.5016 24.2650 24.2650 25.7985 25.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.1010 0.5249 ( 698 PWs) bands (ev): -92.0889 -92.0889 6.5308 6.5308 11.2593 11.2593 14.2097 14.2097 25.4892 25.4892 25.4928 25.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.1010 0.6124 ( 693 PWs) bands (ev): -92.0881 -92.0881 7.9961 7.9961 9.7643 9.7643 13.8146 13.8146 25.3844 25.3844 26.9859 26.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.1010-0.0000 ( 685 PWs) bands (ev): -92.1038 -92.1038 0.2291 0.2291 17.0201 17.0201 21.4509 21.4509 21.8011 21.8011 33.8542 33.8542 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.0253 0.1312 ( 684 PWs) bands (ev): -92.1030 -92.1030 0.4092 0.4092 16.9672 16.9672 19.8014 19.8014 23.4206 23.4206 33.5392 33.5392 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.0253 0.2187 ( 688 PWs) bands (ev): -92.1006 -92.1006 1.1073 1.1073 15.2696 15.2696 19.6346 19.6346 24.5505 24.5505 31.1308 31.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.0253 0.3062 ( 688 PWs) bands (ev): -92.0975 -92.0975 2.1511 2.1511 13.7798 13.7798 18.8202 18.8202 24.4473 24.4473 29.5951 29.5951 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.0253 0.3937 ( 694 PWs) bands (ev): -92.0944 -92.0944 3.5310 3.5310 12.4549 12.4549 17.0345 17.0345 24.4630 24.4630 28.7699 28.7699 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.0253 0.4811 ( 697 PWs) bands (ev): -92.0919 -92.0919 5.2178 5.2178 11.0713 11.0713 15.1192 15.1192 24.8975 24.8975 28.6884 28.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.0253 0.5686 ( 695 PWs) bands (ev): -92.0906 -92.0906 7.0995 7.0995 9.3603 9.3603 14.0371 14.0371 25.1850 25.1850 29.6272 29.6272 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571-0.0253-0.0437 ( 685 PWs) bands (ev): -92.1044 -92.1044 0.0598 0.0598 18.6551 18.6551 19.9259 19.9259 21.5774 21.5774 35.0537 35.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.0505 0.1750 ( 678 PWs) bands (ev): -92.1021 -92.1021 0.7366 0.7366 15.1344 15.1344 21.3185 21.3185 23.7857 23.7857 31.6145 31.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.0505 0.2624 ( 688 PWs) bands (ev): -92.0997 -92.0997 1.5809 1.5809 13.5002 13.5002 20.6046 20.6046 24.4395 24.4395 31.0214 31.0214 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.0505 0.3499 ( 690 PWs) bands (ev): -92.0971 -92.0971 2.7553 2.7553 12.1111 12.1111 18.8300 18.8300 23.9846 23.9846 31.5786 31.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.0505 0.4374 ( 694 PWs) bands (ev): -92.0947 -92.0947 4.2394 4.2394 10.8643 10.8643 16.5204 16.5204 23.7439 23.7439 31.7351 31.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.0505 0.5249 ( 704 PWs) bands (ev): -92.0930 -92.0930 5.9772 5.9772 9.5107 9.5107 14.7027 14.7027 23.6533 23.6533 32.6404 32.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.0505 0.6124 ( 703 PWs) bands (ev): -92.0924 -92.0924 7.8260 7.8260 7.8269 7.8269 14.0374 14.0374 23.6246 23.6246 34.2487 34.2491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.0505-0.0875 ( 685 PWs) bands (ev): -92.1038 -92.1038 0.2291 0.2291 17.0201 17.0201 21.4509 21.4509 21.8011 21.8011 33.8542 33.8542 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3571 0.0505-0.0000 ( 685 PWs) bands (ev): -92.1044 -92.1044 0.0598 0.0598 18.6551 18.6551 19.9259 19.9259 21.5774 21.5774 35.0537 35.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1515 0.2624 ( 684 PWs) bands (ev): -92.0976 -92.0976 3.0322 3.0322 10.5746 10.5746 20.9076 20.9076 23.9657 23.9657 28.9566 28.9566 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1515 0.3499 ( 689 PWs) bands (ev): -92.0966 -92.0966 3.8634 3.8634 9.6446 9.6446 20.1440 20.1440 22.7638 22.7638 30.4700 30.4700 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1515 0.4374 ( 694 PWs) bands (ev): -92.0956 -92.0956 4.6628 4.6628 9.3157 9.3157 18.0572 18.0572 21.9139 21.9139 32.9953 32.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1515 0.5249 ( 694 PWs) bands (ev): -92.0950 -92.0950 5.1571 5.1571 9.6787 9.6787 15.8284 15.8284 21.6588 21.6588 34.8576 34.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1515 0.6124 ( 703 PWs) bands (ev): -92.0947 -92.0947 5.2953 5.2953 10.1008 10.1008 14.7747 14.7747 21.5953 21.5953 36.0632 36.7049 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1515-0.1750 ( 683 PWs) bands (ev): -92.0985 -92.0985 2.3645 2.3645 11.9426 11.9426 20.5398 20.5398 23.1148 23.1148 30.8598 30.8598 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1515-0.0875 ( 685 PWs) bands (ev): -92.0992 -92.0992 1.9437 1.9437 13.5884 13.5884 18.8350 18.8350 22.6046 22.6046 33.3818 33.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1515-0.0000 ( 680 PWs) bands (ev): -92.0994 -92.0994 1.8008 1.8008 14.7461 14.7461 17.5005 17.5005 22.5509 22.5509 34.1262 34.9615 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2273 0.3062 ( 689 PWs) bands (ev): -92.0966 -92.0966 3.8634 3.8634 9.6446 9.6446 20.1440 20.1440 22.7638 22.7638 30.4700 30.4700 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2273 0.3937 ( 698 PWs) bands (ev): -92.0963 -92.0963 4.4370 4.4370 9.2876 9.2876 19.9108 19.9108 20.0585 20.0585 32.9376 32.9376 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2273 0.4811 ( 696 PWs) bands (ev): -92.0961 -92.0961 4.7360 4.7360 9.7715 9.7715 17.2508 17.2508 19.7212 19.7212 35.7095 35.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2273 0.5686 ( 694 PWs) bands (ev): -92.0959 -92.0959 4.7997 4.7997 10.7424 10.7424 15.1629 15.1629 19.6022 19.6022 37.6198 37.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2273-0.2187 ( 689 PWs) bands (ev): -92.0968 -92.0968 3.2385 3.2385 10.6647 10.6647 19.9803 19.9803 24.0031 24.0031 30.3381 30.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2273-0.1312 ( 690 PWs) bands (ev): -92.0971 -92.0971 2.7553 2.7553 12.1111 12.1111 18.8300 18.8300 23.9846 23.9846 31.5786 31.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2273-0.0437 ( 689 PWs) bands (ev): -92.0972 -92.0972 2.4992 2.4992 13.6276 13.6276 17.1809 17.1809 24.1375 24.1375 31.0388 31.0388 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3030 0.3499 ( 694 PWs) bands (ev): -92.0956 -92.0956 4.6628 4.6628 9.3157 9.3157 18.0572 18.0572 21.9139 21.9139 32.9953 32.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3030 0.4374 ( 696 PWs) bands (ev): -92.0961 -92.0961 4.7360 4.7360 9.7715 9.7715 17.2508 17.2508 19.7212 19.7212 35.7095 35.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3030 0.5249 ( 690 PWs) bands (ev): -92.0964 -92.0964 4.6247 4.6247 11.0104 11.0104 15.5365 15.5365 18.6230 18.6230 38.3072 38.3072 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3030 0.6124 ( 691 PWs) bands (ev): -92.0965 -92.0965 4.5597 4.5597 12.1669 12.1669 14.0913 14.0913 18.3923 18.3923 39.4338 39.4338 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3030-0.2624 ( 695 PWs) bands (ev): -92.0951 -92.0951 4.2988 4.2988 9.7896 9.7896 18.4226 18.4226 23.6767 23.6767 31.6343 31.6343 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3030-0.1750 ( 698 PWs) bands (ev): -92.0947 -92.0947 3.8538 3.8538 10.9473 10.9473 18.1825 18.1825 24.0517 24.0517 30.7146 30.7146 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3030-0.0875 ( 694 PWs) bands (ev): -92.0944 -92.0944 3.5310 3.5310 12.4549 12.4549 17.0345 17.0345 24.4630 24.4630 28.7699 28.7699 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3030-0.0000 ( 689 PWs) bands (ev): -92.0943 -92.0943 3.4163 3.4163 13.4951 13.4951 16.0240 16.0240 25.0093 25.0093 27.6890 27.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3788 0.3937 ( 694 PWs) bands (ev): -92.0950 -92.0950 5.1571 5.1571 9.6787 9.6787 15.8284 15.8284 21.6588 21.6588 34.8576 34.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3788 0.4811 ( 694 PWs) bands (ev): -92.0959 -92.0959 4.7997 4.7997 10.7424 10.7424 15.1629 15.1629 19.6022 19.6022 37.6198 37.6199 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3788 0.5686 ( 691 PWs) bands (ev): -92.0965 -92.0965 4.5597 4.5597 12.1669 12.1669 14.0913 14.0913 18.3923 18.3923 39.4338 39.4338 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3788 0.9186 ( 695 PWs) bands (ev): -92.0938 -92.0938 5.3381 5.3381 9.4069 9.4069 16.3075 16.3075 23.6017 23.6017 32.0538 32.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3788-0.2187 ( 693 PWs) bands (ev): -92.0926 -92.0926 5.1621 5.1621 10.1023 10.1023 16.6154 16.6154 24.1992 24.1992 29.9280 29.9280 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3788-0.1312 ( 690 PWs) bands (ev): -92.0916 -92.0916 4.8668 4.8668 11.4483 11.4483 16.4140 16.4140 23.8642 23.8642 27.8217 27.8217 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3788-0.0437 ( 690 PWs) bands (ev): -92.0911 -92.0911 4.6789 4.6789 12.9412 12.9412 15.5016 15.5016 24.2650 24.2650 25.7985 25.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4546 0.4374 ( 703 PWs) bands (ev): -92.0947 -92.0947 5.2953 5.2953 10.1008 10.1008 14.7747 14.7747 21.5953 21.5953 36.0632 36.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4546 0.5249 ( 694 PWs) bands (ev): -92.0959 -92.0959 4.7997 4.7997 10.7424 10.7424 15.1629 15.1629 19.6022 19.6022 37.6198 37.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4546 0.6124 ( 690 PWs) bands (ev): -92.0964 -92.0964 4.6247 4.6247 11.0104 11.0104 15.5365 15.5365 18.6230 18.6230 38.3072 38.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4546 0.8748 ( 704 PWs) bands (ev): -92.0930 -92.0930 5.9772 5.9772 9.5107 9.5107 14.7027 14.7027 23.6533 23.6533 32.6404 32.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4546 0.9623 ( 690 PWs) bands (ev): -92.0911 -92.0911 6.4555 6.4555 9.5669 9.5669 14.8571 14.8571 24.8156 24.8156 29.5702 29.5702 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4546-0.1750 ( 691 PWs) bands (ev): -92.0893 -92.0893 6.4338 6.4338 10.6083 10.6083 15.0595 15.0595 24.1156 24.1156 27.3547 27.3547 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4546-0.0875 ( 694 PWs) bands (ev): -92.0882 -92.0882 6.2543 6.2543 12.1691 12.1691 14.9488 14.9488 22.6751 22.6751 25.6689 25.6689 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4546-0.0000 ( 695 PWs) bands (ev): -92.0877 -92.0877 6.1751 6.1751 13.3180 13.3180 14.4258 14.4258 22.0839 22.0839 24.9504 24.9504 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5303 0.4811 ( 694 PWs) bands (ev): -92.0950 -92.0950 5.1571 5.1571 9.6787 9.6787 15.8284 15.8284 21.6588 21.6588 34.8576 34.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5303 0.5686 ( 696 PWs) bands (ev): -92.0961 -92.0961 4.7360 4.7360 9.7715 9.7715 17.2508 17.2508 19.7212 19.7212 35.7095 35.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5303 0.8311 ( 704 PWs) bands (ev): -92.0930 -92.0930 5.9772 5.9772 9.5107 9.5107 14.7027 14.7027 23.6533 23.6533 32.6404 32.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5303 0.9186 ( 695 PWs) bands (ev): -92.0906 -92.0906 7.0995 7.0995 9.3603 9.3603 14.0371 14.0371 25.1850 25.1850 29.6272 29.6273 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5303 1.0060 ( 693 PWs) bands (ev): -92.0881 -92.0881 7.9961 7.9961 9.7643 9.7643 13.8146 13.8146 25.3844 25.3844 26.9859 26.9859 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5303-0.1312 ( 691 PWs) bands (ev): -92.0861 -92.0861 8.0669 8.0669 11.2944 11.2944 13.8752 13.8752 22.7585 22.7585 25.4195 25.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5303-0.0437 ( 694 PWs) bands (ev): -92.0851 -92.0851 7.9717 7.9717 12.9745 12.9745 13.8729 13.8729 20.4521 20.4521 24.2222 24.2222 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6061 0.5249 ( 694 PWs) bands (ev): -92.0956 -92.0956 4.6628 4.6628 9.3157 9.3157 18.0572 18.0572 21.9139 21.9139 32.9953 32.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6061 0.6124 ( 698 PWs) bands (ev): -92.0963 -92.0963 4.4370 4.4370 9.2876 9.2876 19.9108 19.9108 20.0585 20.0585 32.9376 32.9376 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6061 0.7873 ( 695 PWs) bands (ev): -92.0938 -92.0938 5.3381 5.3381 9.4069 9.4069 16.3075 16.3075 23.6017 23.6017 32.0538 32.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6061 0.8748 ( 690 PWs) bands (ev): -92.0911 -92.0911 6.4555 6.4555 9.5669 9.5669 14.8571 14.8571 24.8156 24.8156 29.5702 29.5702 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6061 0.9623 ( 693 PWs) bands (ev): -92.0881 -92.0881 7.9961 7.9961 9.7643 9.7643 13.8146 13.8146 25.3844 25.3844 26.9859 26.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6061 1.0498 ( 697 PWs) bands (ev): -92.0854 -92.0854 9.9063 9.9063 9.9073 9.9073 13.2734 13.2734 24.1485 24.1486 24.1491 26.1941 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6061-0.0875 ( 695 PWs) bands (ev): -92.0836 -92.0836 9.9327 9.9327 11.9869 11.9869 13.1788 13.1788 20.7013 20.7013 22.5531 22.5531 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6061-0.0000 ( 691 PWs) bands (ev): -92.0829 -92.0829 9.9192 9.9192 13.2181 13.2181 13.2196 13.2196 19.0128 19.0128 21.9461 21.9461 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3788-0.0437 ( 689 PWs) bands (ev): -92.0966 -92.0966 3.8634 3.8634 9.6446 9.6446 20.1440 20.1440 22.7638 22.7638 30.4700 30.4700 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3788 0.1312 ( 695 PWs) bands (ev): -92.0951 -92.0951 4.2988 4.2988 9.7896 9.7896 18.4226 18.4226 23.6767 23.6767 31.6343 31.6343 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3788 0.2187 ( 693 PWs) bands (ev): -92.0926 -92.0926 5.1621 5.1621 10.1023 10.1023 16.6154 16.6154 24.1992 24.1992 29.9280 29.9280 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3788 0.3062 ( 691 PWs) bands (ev): -92.0893 -92.0893 6.4338 6.4338 10.6083 10.6083 15.0595 15.0595 24.1156 24.1156 27.3547 27.3547 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3788 0.3937 ( 691 PWs) bands (ev): -92.0861 -92.0861 8.0669 8.0669 11.2944 11.2944 13.8752 13.8752 22.7585 22.7585 25.4195 25.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3788 0.4811 ( 695 PWs) bands (ev): -92.0836 -92.0836 9.9327 9.9327 11.9869 11.9869 13.1788 13.1788 20.7013 20.7013 22.5531 22.5531 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3788-0.6561 ( 682 PWs) bands (ev): -92.0821 -92.0821 11.5409 11.5409 12.3317 12.3317 12.9996 12.9996 19.3134 19.3134 20.2393 20.2393 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3030-0.0000 ( 684 PWs) bands (ev): -92.0976 -92.0976 3.0322 3.0322 10.5746 10.5746 20.9076 20.9076 23.9657 23.9657 28.9566 28.9566 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3030 0.0875 ( 689 PWs) bands (ev): -92.0968 -92.0968 3.2385 3.2385 10.6647 10.6647 19.9803 19.9803 24.0031 24.0031 30.3381 30.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3030 0.1750 ( 698 PWs) bands (ev): -92.0947 -92.0947 3.8538 3.8538 10.9473 10.9473 18.1824 18.1824 24.0517 24.0517 30.7146 30.7146 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3030 0.2624 ( 690 PWs) bands (ev): -92.0916 -92.0916 4.8668 4.8668 11.4483 11.4483 16.4140 16.4140 23.8642 23.8642 27.8217 27.8217 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3030 0.3499 ( 694 PWs) bands (ev): -92.0882 -92.0882 6.2543 6.2543 12.1691 12.1691 14.9488 14.9488 22.6751 22.6751 25.6689 25.6689 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3030 0.4374 ( 694 PWs) bands (ev): -92.0851 -92.0851 7.9717 7.9717 12.9745 12.9745 13.8729 13.8729 20.4521 20.4521 24.2222 24.2222 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3030 0.5249 ( 691 PWs) bands (ev): -92.0829 -92.0829 9.9192 9.9192 13.2181 13.2181 13.2196 13.2196 19.0128 19.0128 21.9461 21.9461 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3030-0.6124 ( 682 PWs) bands (ev): -92.0821 -92.0821 11.5409 11.5409 12.3317 12.3317 12.9996 12.9996 19.3134 19.3134 20.2393 20.2393 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2273 0.0437 ( 683 PWs) bands (ev): -92.0985 -92.0985 2.3645 2.3645 11.9426 11.9426 20.5398 20.5398 23.1148 23.1148 30.8598 30.8598 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2273 0.1312 ( 690 PWs) bands (ev): -92.0971 -92.0971 2.7553 2.7553 12.1111 12.1111 18.8300 18.8300 23.9846 23.9846 31.5786 31.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2273 0.2187 ( 694 PWs) bands (ev): -92.0944 -92.0944 3.5310 3.5310 12.4549 12.4549 17.0345 17.0345 24.4630 24.4630 28.7699 28.7699 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2273 0.3062 ( 690 PWs) bands (ev): -92.0911 -92.0911 4.6789 4.6789 12.9412 12.9412 15.5016 15.5016 24.2650 24.2650 25.7985 25.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2273 0.3937 ( 695 PWs) bands (ev): -92.0877 -92.0877 6.1751 6.1751 13.3180 13.3180 14.4258 14.4258 22.0839 22.0839 24.9504 24.9504 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2273 0.4811 ( 694 PWs) bands (ev): -92.0851 -92.0851 7.9717 7.9717 12.9745 12.9745 13.8729 13.8729 20.4521 20.4521 24.2222 24.2222 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2273 0.5686 ( 695 PWs) bands (ev): -92.0836 -92.0836 9.9327 9.9327 11.9869 11.9869 13.1788 13.1788 20.7013 20.7013 22.5531 22.5531 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1515 0.0875 ( 685 PWs) bands (ev): -92.0992 -92.0992 1.9437 1.9437 13.5884 13.5884 18.8350 18.8350 22.6046 22.6046 33.3818 33.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1515 0.1750 ( 689 PWs) bands (ev): -92.0972 -92.0972 2.4992 2.4992 13.6276 13.6276 17.1809 17.1809 24.1375 24.1375 31.0388 31.0388 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1515 0.2624 ( 689 PWs) bands (ev): -92.0943 -92.0943 3.4163 3.4163 13.4951 13.4951 16.0240 16.0240 25.0093 25.0093 27.6890 27.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1515 0.3499 ( 690 PWs) bands (ev): -92.0911 -92.0911 4.6789 4.6789 12.9412 12.9412 15.5016 15.5016 24.2650 24.2650 25.7985 25.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1515 0.4374 ( 694 PWs) bands (ev): -92.0882 -92.0882 6.2543 6.2543 12.1691 12.1691 14.9488 14.9488 22.6751 22.6751 25.6689 25.6689 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1515 0.5249 ( 691 PWs) bands (ev): -92.0861 -92.0861 8.0669 8.0669 11.2944 11.2944 13.8752 13.8752 22.7585 22.7585 25.4195 25.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1515 0.6124 ( 697 PWs) bands (ev): -92.0854 -92.0854 9.9063 9.9063 9.9073 9.9073 13.2734 13.2734 24.1487 24.1490 26.1941 26.1941 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1515-0.0000 ( 680 PWs) bands (ev): -92.0999 -92.0999 1.7577 1.7577 13.5625 13.5625 20.6061 20.6061 20.8492 20.8492 33.4228 33.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0758 0.1312 ( 680 PWs) bands (ev): -92.0994 -92.0994 1.8008 1.8008 14.7461 14.7461 17.5005 17.5005 22.5509 22.5509 34.1262 34.1262 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0758 0.2187 ( 689 PWs) bands (ev): -92.0972 -92.0972 2.4992 2.4992 13.6276 13.6276 17.1809 17.1809 24.1375 24.1375 31.0388 31.0388 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0758 0.3062 ( 694 PWs) bands (ev): -92.0944 -92.0944 3.5310 3.5310 12.4549 12.4549 17.0345 17.0345 24.4630 24.4630 28.7699 28.7699 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0758 0.3937 ( 690 PWs) bands (ev): -92.0916 -92.0916 4.8668 4.8668 11.4483 11.4483 16.4140 16.4140 23.8642 23.8642 27.8217 27.8217 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0758 0.4811 ( 691 PWs) bands (ev): -92.0893 -92.0893 6.4338 6.4338 10.6083 10.6083 15.0595 15.0595 24.1156 24.1156 27.3547 27.3547 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0758 0.5686 ( 693 PWs) bands (ev): -92.0881 -92.0881 7.9961 7.9961 9.7643 9.7643 13.8146 13.8146 25.3844 25.3844 26.9859 26.9859 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0758-0.0437 ( 687 PWs) bands (ev): -92.1007 -92.1007 1.4490 1.4490 15.3459 15.3459 18.4945 18.4945 20.6623 20.6623 35.5799 35.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1750 ( 685 PWs) bands (ev): -92.0992 -92.0992 1.9437 1.9437 13.5884 13.5884 18.8350 18.8350 22.6046 22.6046 33.3818 33.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.2624 ( 690 PWs) bands (ev): -92.0971 -92.0971 2.7553 2.7553 12.1111 12.1111 18.8300 18.8300 23.9846 23.9846 31.5786 31.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.3499 ( 698 PWs) bands (ev): -92.0947 -92.0947 3.8538 3.8538 10.9473 10.9473 18.1825 18.1825 24.0517 24.0517 30.7146 30.7146 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.4374 ( 693 PWs) bands (ev): -92.0926 -92.0926 5.1621 5.1621 10.1023 10.1023 16.6154 16.6154 24.1992 24.1992 29.9280 29.9280 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.5249 ( 690 PWs) bands (ev): -92.0911 -92.0911 6.4555 6.4555 9.5669 9.5669 14.8571 14.8571 24.8156 24.8156 29.5702 29.5702 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.6124 ( 695 PWs) bands (ev): -92.0906 -92.0906 7.0995 7.0995 9.3603 9.3603 14.0371 14.0371 25.1850 25.1850 29.6272 29.6272 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0875 ( 687 PWs) bands (ev): -92.1007 -92.1007 1.4490 1.4490 15.3459 15.3459 18.4945 18.4945 20.6623 20.6623 35.5799 35.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 691 PWs) bands (ev): -92.1012 -92.1012 1.2831 1.2831 17.2284 17.2284 17.2297 17.2297 19.7996 19.7996 36.7337 36.7348 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0758 0.2187 ( 683 PWs) bands (ev): -92.0985 -92.0985 2.3645 2.3645 11.9426 11.9426 20.5398 20.5398 23.1148 23.1148 30.8598 30.8598 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0758 0.3062 ( 689 PWs) bands (ev): -92.0968 -92.0968 3.2385 3.2385 10.6647 10.6647 19.9803 19.9803 24.0031 24.0031 30.3381 30.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0758 0.3937 ( 695 PWs) bands (ev): -92.0951 -92.0951 4.2988 4.2988 9.7896 9.7896 18.4226 18.4226 23.6767 23.6767 31.6343 31.6343 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0758 0.4811 ( 695 PWs) bands (ev): -92.0938 -92.0938 5.3381 5.3381 9.4069 9.4069 16.3075 16.3075 23.6017 23.6017 32.0538 32.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0758 0.5686 ( 704 PWs) bands (ev): -92.0930 -92.0930 5.9772 5.9772 9.5107 9.5107 14.7027 14.7027 23.6533 23.6533 32.6404 32.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0758-0.1312 ( 680 PWs) bands (ev): -92.0999 -92.0999 1.7577 1.7577 13.5625 13.5625 20.6061 20.6061 20.8492 20.8492 33.4228 33.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0758-0.0437 ( 687 PWs) bands (ev): -92.1007 -92.1007 1.4490 1.4490 15.3459 15.3459 18.4945 18.4945 20.6623 20.6623 35.5799 35.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768-0.3062 ( 686 PWs) bands (ev): -92.0966 -92.0966 3.9770 3.9770 9.2274 9.2274 20.7013 20.7013 23.8082 23.8082 28.7236 28.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768-0.2187 ( 689 PWs) bands (ev): -92.0966 -92.0966 3.8634 3.8634 9.6446 9.6446 20.1440 20.1440 22.7638 22.7638 30.4700 30.4700 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768-0.1312 ( 693 PWs) bands (ev): -92.0966 -92.0966 3.6398 3.6398 10.7321 10.7321 18.2524 18.2524 22.0896 22.0896 33.1059 33.1059 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768-0.0437 ( 692 PWs) bands (ev): -92.0966 -92.0966 3.4840 3.4840 12.0036 12.0036 16.3245 16.3245 21.9613 21.9613 34.6797 34.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1010-0.2624 ( 689 PWs) bands (ev): -92.0966 -92.0966 3.8634 3.8634 9.6446 9.6446 20.1440 20.1440 22.7638 22.7638 30.4700 30.4700 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1010-0.1750 ( 694 PWs) bands (ev): -92.0972 -92.0972 3.4381 3.4381 10.6890 10.6890 20.0862 20.0862 20.2583 20.2583 33.0698 33.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1010-0.0875 ( 693 PWs) bands (ev): -92.0977 -92.0977 3.1190 3.1190 12.1693 12.1693 17.6629 17.6629 20.0377 20.0377 35.7250 35.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1010 0.0000 ( 685 PWs) bands (ev): -92.0979 -92.0979 3.0037 3.0037 13.2552 13.2552 16.2000 16.2000 20.0050 20.0050 36.9203 36.9203 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1010-0.8748 ( 690 PWs) bands (ev): -92.0958 -92.0958 4.2030 4.2030 9.3017 9.3017 19.7704 19.7704 23.8511 23.8511 30.1097 30.1097 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1010-0.7873 ( 695 PWs) bands (ev): -92.0951 -92.0951 4.2988 4.2988 9.7896 9.7896 18.4226 18.4226 23.6767 23.6767 31.6343 31.6343 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1010-0.6999 ( 694 PWs) bands (ev): -92.0947 -92.0947 4.2394 4.2394 10.8643 10.8643 16.5204 16.5204 23.7439 23.7439 31.7351 31.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1010-0.6124 ( 695 PWs) bands (ev): -92.0945 -92.0945 4.1978 4.1978 11.6204 11.6204 15.4443 15.4443 23.8330 23.8330 31.6914 31.6914 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0253-0.2187 ( 693 PWs) bands (ev): -92.0966 -92.0966 3.6398 3.6398 10.7321 10.7321 18.2524 18.2524 22.0896 22.0896 33.1059 33.1059 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0253-0.1312 ( 693 PWs) bands (ev): -92.0977 -92.0977 3.1190 3.1190 12.1693 12.1693 17.6629 17.6629 20.0377 20.0377 35.7250 35.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0253-0.0437 ( 685 PWs) bands (ev): -92.0983 -92.0983 2.8400 2.8400 13.9281 13.9281 16.1774 16.1774 19.0405 19.0405 37.7496 37.7496 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0253 0.3062 ( 695 PWs) bands (ev): -92.0951 -92.0951 4.2988 4.2988 9.7896 9.7896 18.4226 18.4226 23.6767 23.6767 31.6343 31.6343 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0253-0.8311 ( 702 PWs) bands (ev): -92.0937 -92.0937 4.8790 4.8790 9.5372 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.0384 ev ! total energy = -29.43675817 Ry Harris-Foulkes estimate = -29.43675808 Ry estimated scf accuracy < 4.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -17.55335384 Ry hartree contribution = 5.93250973 Ry xc contribution = -5.73956664 Ry ewald contribution = -12.07634439 Ry smearing contrib. (-TS) = -0.00000303 Ry convergence has been achieved in 4 iterations Writing output data file Be.save init_run : 1.80s CPU 2.04s WALL ( 1 calls) electrons : 32.36s CPU 34.57s WALL ( 1 calls) Called by init_run: wfcinit : 1.78s CPU 1.87s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 28.99s CPU 31.00s WALL ( 5 calls) sum_band : 3.32s CPU 3.49s WALL ( 5 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 5 calls) v_h : 0.00s CPU 0.00s WALL ( 5 calls) v_xc : 0.02s CPU 0.01s WALL ( 5 calls) newd : 0.00s CPU 0.01s WALL ( 5 calls) mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 8184 calls) cegterg : 28.42s CPU 29.70s WALL ( 3720 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.24s WALL ( 3720 calls) addusdens : 0.00s CPU 0.01s WALL ( 5 calls) Called by *egterg: h_psi : 14.67s CPU 15.16s WALL ( 13283 calls) s_psi : 0.12s CPU 0.13s WALL ( 13283 calls) g_psi : 0.01s CPU 0.02s WALL ( 8819 calls) cdiaghg : 12.65s CPU 13.29s WALL ( 11795 calls) cegterg:over : 0.68s CPU 0.73s WALL ( 8819 calls) cegterg:upda : 0.47s CPU 0.52s WALL ( 8819 calls) cegterg:last : 0.22s CPU 0.27s WALL ( 3720 calls) cdiaghg:chol : 0.78s CPU 0.91s WALL ( 11795 calls) cdiaghg:inve : 0.26s CPU 0.24s WALL ( 11795 calls) cdiaghg:para : 0.97s CPU 1.16s WALL ( 23590 calls) Called by h_psi: h_psi:vloc : 13.98s CPU 14.52s WALL ( 13283 calls) h_psi:vnl : 0.64s CPU 0.60s WALL ( 13283 calls) add_vuspsi : 0.20s CPU 0.16s WALL ( 13283 calls) General routines calbec : 0.50s CPU 0.54s WALL ( 17003 calls) fft : 0.02s CPU 0.03s WALL ( 148 calls) ffts : 0.00s CPU 0.00s WALL ( 40 calls) fftw : 15.30s CPU 15.97s WALL ( 554316 calls) interpolate : 0.01s CPU 0.01s WALL ( 40 calls) Parallel routines fft_scatter : 9.34s CPU 9.92s WALL ( 554504 calls) PWSCF : 39.98s CPU 51.95s WALL This run was terminated on: 14:23:50 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=