Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 1:51 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 30 10 765 393 86 Max 47 31 11 766 414 89 Sum 1667 1085 393 27555 14467 3141 bravais-lattice index = 14 lattice parameter (alat) = 8.9193 a.u. unit-cell volume = 303.4998 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 8.919325 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.753653 celldm(5)= -0.753653 celldm(6)= 0.507307 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.507307 0.861766 0.000000 ) a(3) = ( -0.753653 -0.430883 0.496333 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.588683 1.007388 ) b(2) = ( 0.000000 1.160408 1.007388 ) b(3) = ( 0.000000 0.000000 2.014776 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 PseudoPot. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mo 14.00 95.94000 Mo( 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= 291 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015625 k( 2) = ( 0.0000000 0.0000000 0.2014776), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.4029551), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.6044327), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.8059103), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -1.0073878), wk = 0.0015625 k( 7) = ( 0.0000000 0.1450511 0.1259235), wk = 0.0031250 k( 8) = ( 0.0000000 0.1450511 0.3274010), wk = 0.0031250 k( 9) = ( 0.0000000 0.1450511 0.5288786), wk = 0.0031250 k( 10) = ( 0.0000000 0.1450511 0.7303562), wk = 0.0031250 k( 11) = ( 0.0000000 0.1450511 0.9318337), wk = 0.0031250 k( 12) = ( 0.0000000 0.1450511 -0.8814644), wk = 0.0031250 k( 13) = ( 0.0000000 0.1450511 -0.6799868), wk = 0.0031250 k( 14) = ( 0.0000000 0.1450511 -0.4785092), wk = 0.0031250 k( 15) = ( 0.0000000 0.1450511 -0.2770317), wk = 0.0031250 k( 16) = ( 0.0000000 0.1450511 -0.0755541), wk = 0.0031250 k( 17) = ( 0.0000000 0.2901021 0.2518470), wk = 0.0031250 k( 18) = ( 0.0000000 0.2901021 0.4533245), wk = 0.0031250 k( 19) = ( 0.0000000 0.2901021 0.6548021), wk = 0.0031250 k( 20) = ( 0.0000000 0.2901021 0.8562797), wk = 0.0031250 k( 21) = ( 0.0000000 0.2901021 1.0577572), wk = 0.0031250 k( 22) = ( 0.0000000 0.2901021 -0.7555409), wk = 0.0031250 k( 23) = ( 0.0000000 0.2901021 -0.5540633), wk = 0.0031250 k( 24) = ( 0.0000000 0.2901021 -0.3525857), wk = 0.0031250 k( 25) = ( 0.0000000 0.2901021 -0.1511082), wk = 0.0031250 k( 26) = ( 0.0000000 0.2901021 0.0503694), wk = 0.0031250 k( 27) = ( 0.0000000 0.4351532 0.3777704), wk = 0.0031250 k( 28) = ( 0.0000000 0.4351532 0.5792480), wk = 0.0031250 k( 29) = ( 0.0000000 0.4351532 0.7807256), wk = 0.0031250 k( 30) = ( 0.0000000 0.4351532 0.9822031), wk = 0.0031250 k( 31) = ( 0.0000000 0.4351532 1.1836807), wk = 0.0031250 k( 32) = ( 0.0000000 0.4351532 -0.6296174), wk = 0.0031250 k( 33) = ( 0.0000000 0.4351532 -0.4281398), wk = 0.0031250 k( 34) = ( 0.0000000 0.4351532 -0.2266623), wk = 0.0031250 k( 35) = ( 0.0000000 0.4351532 -0.0251847), wk = 0.0031250 k( 36) = ( 0.0000000 0.4351532 0.1762929), wk = 0.0031250 k( 37) = ( 0.0000000 -0.5802042 -0.5036939), wk = 0.0031250 k( 38) = ( 0.0000000 -0.5802042 -0.3022164), wk = 0.0062500 k( 39) = ( 0.0000000 -0.5802042 -0.1007388), wk = 0.0062500 k( 40) = ( 0.1250000 -0.0735854 0.1259235), wk = 0.0031250 k( 41) = ( 0.1250000 -0.0735854 0.3274010), wk = 0.0031250 k( 42) = ( 0.1250000 -0.0735854 0.5288786), wk = 0.0031250 k( 43) = ( 0.1250000 -0.0735854 0.7303562), wk = 0.0031250 k( 44) = ( 0.1250000 -0.0735854 0.9318337), wk = 0.0031250 k( 45) = ( 0.1250000 -0.0735854 -0.8814644), wk = 0.0031250 k( 46) = ( 0.1250000 -0.0735854 -0.6799868), wk = 0.0031250 k( 47) = ( 0.1250000 -0.0735854 -0.4785092), wk = 0.0031250 k( 48) = ( 0.1250000 -0.0735854 -0.2770317), wk = 0.0031250 k( 49) = ( 0.1250000 -0.0735854 -0.0755541), wk = 0.0031250 k( 50) = ( 0.1250000 0.0714657 0.2518470), wk = 0.0031250 k( 51) = ( 0.1250000 0.0714657 0.4533245), wk = 0.0031250 k( 52) = ( 0.1250000 0.0714657 0.6548021), wk = 0.0031250 k( 53) = ( 0.1250000 0.0714657 0.8562797), wk = 0.0031250 k( 54) = ( 0.1250000 0.0714657 1.0577572), wk = 0.0031250 k( 55) = ( 0.1250000 0.0714657 -0.7555409), wk = 0.0031250 k( 56) = ( 0.1250000 0.0714657 -0.5540633), wk = 0.0031250 k( 57) = ( 0.1250000 0.0714657 -0.3525857), wk = 0.0031250 k( 58) = ( 0.1250000 0.0714657 -0.1511082), wk = 0.0031250 k( 59) = ( 0.1250000 0.0714657 0.0503694), wk = 0.0031250 k( 60) = ( 0.1250000 0.2165167 0.3777704), wk = 0.0031250 k( 61) = ( 0.1250000 0.2165167 0.5792480), wk = 0.0031250 k( 62) = ( 0.1250000 0.2165167 0.7807256), wk = 0.0031250 k( 63) = ( 0.1250000 0.2165167 0.9822031), wk = 0.0031250 k( 64) = ( 0.1250000 0.2165167 1.1836807), wk = 0.0031250 k( 65) = ( 0.1250000 0.2165167 -0.6296174), wk = 0.0031250 k( 66) = ( 0.1250000 0.2165167 -0.4281398), wk = 0.0031250 k( 67) = ( 0.1250000 0.2165167 -0.2266623), wk = 0.0031250 k( 68) = ( 0.1250000 0.2165167 -0.0251847), wk = 0.0031250 k( 69) = ( 0.1250000 0.2165167 0.1762929), wk = 0.0031250 k( 70) = ( 0.1250000 0.3615678 0.5036939), wk = 0.0062500 k( 71) = ( 0.1250000 0.3615678 0.7051715), wk = 0.0062500 k( 72) = ( 0.1250000 0.3615678 0.9066491), wk = 0.0062500 k( 73) = ( 0.1250000 0.3615678 -0.3022164), wk = 0.0062500 k( 74) = ( 0.1250000 0.3615678 -0.1007388), wk = 0.0062500 k( 75) = ( 0.1250000 -0.6537896 -0.3777704), wk = 0.0031250 k( 76) = ( 0.1250000 -0.6537896 -0.1762929), wk = 0.0031250 k( 77) = ( 0.1250000 -0.6537896 0.0251847), wk = 0.0031250 k( 78) = ( 0.1250000 -0.6537896 0.2266623), wk = 0.0031250 k( 79) = ( 0.1250000 -0.6537896 0.4281398), wk = 0.0031250 k( 80) = ( 0.1250000 -0.6537896 -1.3851583), wk = 0.0031250 k( 81) = ( 0.1250000 -0.6537896 -1.1836807), wk = 0.0031250 k( 82) = ( 0.1250000 -0.6537896 -0.9822031), wk = 0.0031250 k( 83) = ( 0.1250000 -0.6537896 -0.7807256), wk = 0.0031250 k( 84) = ( 0.1250000 -0.6537896 -0.5792480), wk = 0.0031250 k( 85) = ( 0.1250000 -0.5087385 -0.2518470), wk = 0.0031250 k( 86) = ( 0.1250000 -0.5087385 -0.0503694), wk = 0.0031250 k( 87) = ( 0.1250000 -0.5087385 0.1511082), wk = 0.0031250 k( 88) = ( 0.1250000 -0.5087385 0.3525857), wk = 0.0031250 k( 89) = ( 0.1250000 -0.5087385 0.5540633), wk = 0.0031250 k( 90) = ( 0.1250000 -0.5087385 -1.2592348), wk = 0.0031250 k( 91) = ( 0.1250000 -0.5087385 -1.0577572), wk = 0.0031250 k( 92) = ( 0.1250000 -0.5087385 -0.8562797), wk = 0.0031250 k( 93) = ( 0.1250000 -0.5087385 -0.6548021), wk = 0.0031250 k( 94) = ( 0.1250000 -0.5087385 -0.4533245), wk = 0.0031250 k( 95) = ( 0.1250000 -0.3636875 -0.1259235), wk = 0.0031250 k( 96) = ( 0.1250000 -0.3636875 0.0755541), wk = 0.0031250 k( 97) = ( 0.1250000 -0.3636875 0.2770317), wk = 0.0031250 k( 98) = ( 0.1250000 -0.3636875 0.4785092), wk = 0.0031250 k( 99) = ( 0.1250000 -0.3636875 0.6799868), wk = 0.0031250 k( 100) = ( 0.1250000 -0.3636875 -1.1333113), wk = 0.0031250 k( 101) = ( 0.1250000 -0.3636875 -0.9318337), wk = 0.0031250 k( 102) = ( 0.1250000 -0.3636875 -0.7303562), wk = 0.0031250 k( 103) = ( 0.1250000 -0.3636875 -0.5288786), wk = 0.0031250 k( 104) = ( 0.1250000 -0.3636875 -0.3274010), wk = 0.0031250 k( 105) = ( 0.1250000 -0.2186364 -0.0000000), wk = 0.0031250 k( 106) = ( 0.1250000 -0.2186364 0.2014776), wk = 0.0062500 k( 107) = ( 0.1250000 -0.2186364 0.4029551), wk = 0.0062500 k( 108) = ( 0.1250000 -0.2186364 0.6044327), wk = 0.0062500 k( 109) = ( 0.1250000 -0.2186364 0.8059103), wk = 0.0062500 k( 110) = ( 0.1250000 -0.2186364 -1.0073878), wk = 0.0031250 k( 111) = ( 0.2500000 -0.1471708 0.2518470), wk = 0.0031250 k( 112) = ( 0.2500000 -0.1471708 0.4533245), wk = 0.0031250 k( 113) = ( 0.2500000 -0.1471708 0.6548021), wk = 0.0031250 k( 114) = ( 0.2500000 -0.1471708 0.8562797), wk = 0.0031250 k( 115) = ( 0.2500000 -0.1471708 1.0577572), wk = 0.0031250 k( 116) = ( 0.2500000 -0.1471708 -0.7555409), wk = 0.0031250 k( 117) = ( 0.2500000 -0.1471708 -0.5540633), wk = 0.0031250 k( 118) = ( 0.2500000 -0.1471708 -0.3525857), wk = 0.0031250 k( 119) = ( 0.2500000 -0.1471708 -0.1511082), wk = 0.0031250 k( 120) = ( 0.2500000 -0.1471708 0.0503694), wk = 0.0031250 k( 121) = ( 0.2500000 -0.0021197 0.3777704), wk = 0.0031250 k( 122) = ( 0.2500000 -0.0021197 0.5792480), wk = 0.0031250 k( 123) = ( 0.2500000 -0.0021197 0.7807256), wk = 0.0031250 k( 124) = ( 0.2500000 -0.0021197 0.9822031), wk = 0.0031250 k( 125) = ( 0.2500000 -0.0021197 1.1836807), wk = 0.0031250 k( 126) = ( 0.2500000 -0.0021197 -0.6296174), wk = 0.0031250 k( 127) = ( 0.2500000 -0.0021197 -0.4281398), wk = 0.0031250 k( 128) = ( 0.2500000 -0.0021197 -0.2266623), wk = 0.0031250 k( 129) = ( 0.2500000 -0.0021197 -0.0251847), wk = 0.0031250 k( 130) = ( 0.2500000 -0.0021197 0.1762929), wk = 0.0031250 k( 131) = ( 0.2500000 0.1429313 0.5036939), wk = 0.0062500 k( 132) = ( 0.2500000 0.1429313 0.7051715), wk = 0.0062500 k( 133) = ( 0.2500000 0.1429313 0.9066491), wk = 0.0062500 k( 134) = ( 0.2500000 0.1429313 -0.3022164), wk = 0.0062500 k( 135) = ( 0.2500000 0.1429313 -0.1007388), wk = 0.0062500 k( 136) = ( 0.2500000 0.2879824 0.6296174), wk = 0.0031250 k( 137) = ( 0.2500000 0.2879824 0.8310950), wk = 0.0031250 k( 138) = ( 0.2500000 0.2879824 1.0325725), wk = 0.0031250 k( 139) = ( 0.2500000 0.2879824 1.2340501), wk = 0.0031250 k( 140) = ( 0.2500000 0.2879824 1.4355277), wk = 0.0031250 k( 141) = ( 0.2500000 0.2879824 -0.3777704), wk = 0.0031250 k( 142) = ( 0.2500000 0.2879824 -0.1762929), wk = 0.0031250 k( 143) = ( 0.2500000 0.2879824 0.0251847), wk = 0.0031250 k( 144) = ( 0.2500000 0.2879824 0.2266623), wk = 0.0031250 k( 145) = ( 0.2500000 0.2879824 0.4281398), wk = 0.0031250 k( 146) = ( 0.2500000 -0.7273750 -0.2518470), wk = 0.0031250 k( 147) = ( 0.2500000 -0.7273750 -0.0503694), wk = 0.0031250 k( 148) = ( 0.2500000 -0.7273750 0.1511082), wk = 0.0031250 k( 149) = ( 0.2500000 -0.7273750 0.3525857), wk = 0.0031250 k( 150) = ( 0.2500000 -0.7273750 0.5540633), wk = 0.0031250 k( 151) = ( 0.2500000 -0.7273750 -1.2592348), wk = 0.0031250 k( 152) = ( 0.2500000 -0.7273750 -1.0577572), wk = 0.0031250 k( 153) = ( 0.2500000 -0.7273750 -0.8562797), wk = 0.0031250 k( 154) = ( 0.2500000 -0.7273750 -0.6548021), wk = 0.0031250 k( 155) = ( 0.2500000 -0.7273750 -0.4533245), wk = 0.0031250 k( 156) = ( 0.2500000 -0.5823239 -0.1259235), wk = 0.0031250 k( 157) = ( 0.2500000 -0.5823239 0.0755541), wk = 0.0031250 k( 158) = ( 0.2500000 -0.5823239 0.2770317), wk = 0.0031250 k( 159) = ( 0.2500000 -0.5823239 0.4785092), wk = 0.0031250 k( 160) = ( 0.2500000 -0.5823239 0.6799868), wk = 0.0031250 k( 161) = ( 0.2500000 -0.5823239 -1.1333113), wk = 0.0031250 k( 162) = ( 0.2500000 -0.5823239 -0.9318337), wk = 0.0031250 k( 163) = ( 0.2500000 -0.5823239 -0.7303562), wk = 0.0031250 k( 164) = ( 0.2500000 -0.5823239 -0.5288786), wk = 0.0031250 k( 165) = ( 0.2500000 -0.5823239 -0.3274010), wk = 0.0031250 k( 166) = ( 0.2500000 -0.4372729 -0.0000000), wk = 0.0031250 k( 167) = ( 0.2500000 -0.4372729 0.2014776), wk = 0.0062500 k( 168) = ( 0.2500000 -0.4372729 0.4029551), wk = 0.0062500 k( 169) = ( 0.2500000 -0.4372729 0.6044327), wk = 0.0062500 k( 170) = ( 0.2500000 -0.4372729 0.8059103), wk = 0.0062500 k( 171) = ( 0.2500000 -0.4372729 -1.0073878), wk = 0.0031250 k( 172) = ( 0.2500000 -0.2922218 0.1259235), wk = 0.0031250 k( 173) = ( 0.2500000 -0.2922218 0.3274010), wk = 0.0031250 k( 174) = ( 0.2500000 -0.2922218 0.5288786), wk = 0.0031250 k( 175) = ( 0.2500000 -0.2922218 0.7303562), wk = 0.0031250 k( 176) = ( 0.2500000 -0.2922218 0.9318337), wk = 0.0031250 k( 177) = ( 0.2500000 -0.2922218 -0.8814644), wk = 0.0031250 k( 178) = ( 0.2500000 -0.2922218 -0.6799868), wk = 0.0031250 k( 179) = ( 0.2500000 -0.2922218 -0.4785092), wk = 0.0031250 k( 180) = ( 0.2500000 -0.2922218 -0.2770317), wk = 0.0031250 k( 181) = ( 0.2500000 -0.2922218 -0.0755541), wk = 0.0031250 k( 182) = ( 0.3750000 -0.2207561 0.3777704), wk = 0.0031250 k( 183) = ( 0.3750000 -0.2207561 0.5792480), wk = 0.0031250 k( 184) = ( 0.3750000 -0.2207561 0.7807256), wk = 0.0031250 k( 185) = ( 0.3750000 -0.2207561 0.9822031), wk = 0.0031250 k( 186) = ( 0.3750000 -0.2207561 1.1836807), wk = 0.0031250 k( 187) = ( 0.3750000 -0.2207561 -0.6296174), wk = 0.0031250 k( 188) = ( 0.3750000 -0.2207561 -0.4281398), wk = 0.0031250 k( 189) = ( 0.3750000 -0.2207561 -0.2266623), wk = 0.0031250 k( 190) = ( 0.3750000 -0.2207561 -0.0251847), wk = 0.0031250 k( 191) = ( 0.3750000 -0.2207561 0.1762929), wk = 0.0031250 k( 192) = ( 0.3750000 -0.0757051 0.5036939), wk = 0.0062500 k( 193) = ( 0.3750000 -0.0757051 0.7051715), wk = 0.0062500 k( 194) = ( 0.3750000 -0.0757051 0.9066491), wk = 0.0062500 k( 195) = ( 0.3750000 -0.0757051 -0.3022164), wk = 0.0062500 k( 196) = ( 0.3750000 -0.0757051 -0.1007388), wk = 0.0062500 k( 197) = ( 0.3750000 0.0693460 0.6296174), wk = 0.0031250 k( 198) = ( 0.3750000 0.0693460 0.8310950), wk = 0.0031250 k( 199) = ( 0.3750000 0.0693460 1.0325725), wk = 0.0031250 k( 200) = ( 0.3750000 0.0693460 1.2340501), wk = 0.0031250 k( 201) = ( 0.3750000 0.0693460 1.4355277), wk = 0.0031250 k( 202) = ( 0.3750000 0.0693460 -0.3777704), wk = 0.0031250 k( 203) = ( 0.3750000 0.0693460 -0.1762929), wk = 0.0031250 k( 204) = ( 0.3750000 0.0693460 0.0251847), wk = 0.0031250 k( 205) = ( 0.3750000 0.0693460 0.2266623), wk = 0.0031250 k( 206) = ( 0.3750000 0.0693460 0.4281398), wk = 0.0031250 k( 207) = ( 0.3750000 0.2143970 0.7555409), wk = 0.0031250 k( 208) = ( 0.3750000 0.2143970 0.9570184), wk = 0.0031250 k( 209) = ( 0.3750000 0.2143970 1.1584960), wk = 0.0031250 k( 210) = ( 0.3750000 0.2143970 1.3599736), wk = 0.0031250 k( 211) = ( 0.3750000 0.2143970 1.5614511), wk = 0.0031250 k( 212) = ( 0.3750000 0.2143970 -0.2518470), wk = 0.0031250 k( 213) = ( 0.3750000 0.2143970 -0.0503694), wk = 0.0031250 k( 214) = ( 0.3750000 0.2143970 0.1511082), wk = 0.0031250 k( 215) = ( 0.3750000 0.2143970 0.3525857), wk = 0.0031250 k( 216) = ( 0.3750000 0.2143970 0.5540633), wk = 0.0031250 k( 217) = ( 0.3750000 -0.8009604 -0.1259235), wk = 0.0031250 k( 218) = ( 0.3750000 -0.8009604 0.0755541), wk = 0.0031250 k( 219) = ( 0.3750000 -0.8009604 0.2770317), wk = 0.0031250 k( 220) = ( 0.3750000 -0.8009604 0.4785092), wk = 0.0031250 k( 221) = ( 0.3750000 -0.8009604 0.6799868), wk = 0.0031250 k( 222) = ( 0.3750000 -0.8009604 -1.1333113), wk = 0.0031250 k( 223) = ( 0.3750000 -0.8009604 -0.9318337), wk = 0.0031250 k( 224) = ( 0.3750000 -0.8009604 -0.7303562), wk = 0.0031250 k( 225) = ( 0.3750000 -0.8009604 -0.5288786), wk = 0.0031250 k( 226) = ( 0.3750000 -0.8009604 -0.3274010), wk = 0.0031250 k( 227) = ( 0.3750000 -0.6559093 -0.0000000), wk = 0.0031250 k( 228) = ( 0.3750000 -0.6559093 0.2014776), wk = 0.0062500 k( 229) = ( 0.3750000 -0.6559093 0.4029551), wk = 0.0062500 k( 230) = ( 0.3750000 -0.6559093 0.6044327), wk = 0.0062500 k( 231) = ( 0.3750000 -0.6559093 0.8059103), wk = 0.0062500 k( 232) = ( 0.3750000 -0.6559093 -1.0073878), wk = 0.0031250 k( 233) = ( 0.3750000 -0.5108583 0.1259235), wk = 0.0031250 k( 234) = ( 0.3750000 -0.5108583 0.3274010), wk = 0.0031250 k( 235) = ( 0.3750000 -0.5108583 0.5288786), wk = 0.0031250 k( 236) = ( 0.3750000 -0.5108583 0.7303562), wk = 0.0031250 k( 237) = ( 0.3750000 -0.5108583 0.9318337), wk = 0.0031250 k( 238) = ( 0.3750000 -0.5108583 -0.8814644), wk = 0.0031250 k( 239) = ( 0.3750000 -0.5108583 -0.6799868), wk = 0.0031250 k( 240) = ( 0.3750000 -0.5108583 -0.4785092), wk = 0.0031250 k( 241) = ( 0.3750000 -0.5108583 -0.2770317), wk = 0.0031250 k( 242) = ( 0.3750000 -0.5108583 -0.0755541), wk = 0.0031250 k( 243) = ( 0.3750000 -0.3658072 0.2518470), wk = 0.0031250 k( 244) = ( 0.3750000 -0.3658072 0.4533245), wk = 0.0031250 k( 245) = ( 0.3750000 -0.3658072 0.6548021), wk = 0.0031250 k( 246) = ( 0.3750000 -0.3658072 0.8562797), wk = 0.0031250 k( 247) = ( 0.3750000 -0.3658072 1.0577572), wk = 0.0031250 k( 248) = ( 0.3750000 -0.3658072 -0.7555409), wk = 0.0031250 k( 249) = ( 0.3750000 -0.3658072 -0.5540633), wk = 0.0031250 k( 250) = ( 0.3750000 -0.3658072 -0.3525857), wk = 0.0031250 k( 251) = ( 0.3750000 -0.3658072 -0.1511082), wk = 0.0031250 k( 252) = ( 0.3750000 -0.3658072 0.0503694), wk = 0.0031250 k( 253) = ( -0.5000000 0.2943415 -0.5036939), wk = 0.0031250 k( 254) = ( -0.5000000 0.2943415 -0.3022164), wk = 0.0062500 k( 255) = ( -0.5000000 0.2943415 -0.1007388), wk = 0.0062500 k( 256) = ( -0.5000000 0.4393926 -0.3777704), wk = 0.0031250 k( 257) = ( -0.5000000 0.4393926 -0.1762929), wk = 0.0031250 k( 258) = ( -0.5000000 0.4393926 0.0251847), wk = 0.0031250 k( 259) = ( -0.5000000 0.4393926 0.2266623), wk = 0.0031250 k( 260) = ( -0.5000000 0.4393926 0.4281398), wk = 0.0031250 k( 261) = ( -0.5000000 0.4393926 -1.3851583), wk = 0.0031250 k( 262) = ( -0.5000000 0.4393926 -1.1836807), wk = 0.0031250 k( 263) = ( -0.5000000 0.4393926 -0.9822031), wk = 0.0031250 k( 264) = ( -0.5000000 0.4393926 -0.7807256), wk = 0.0031250 k( 265) = ( -0.5000000 0.4393926 -0.5792480), wk = 0.0031250 k( 266) = ( -0.5000000 0.5844436 -0.2518470), wk = 0.0031250 k( 267) = ( -0.5000000 0.5844436 -0.0503694), wk = 0.0031250 k( 268) = ( -0.5000000 0.5844436 0.1511082), wk = 0.0031250 k( 269) = ( -0.5000000 0.5844436 0.3525857), wk = 0.0031250 k( 270) = ( -0.5000000 0.5844436 0.5540633), wk = 0.0031250 k( 271) = ( -0.5000000 0.5844436 -1.2592348), wk = 0.0031250 k( 272) = ( -0.5000000 0.5844436 -1.0577572), wk = 0.0031250 k( 273) = ( -0.5000000 0.5844436 -0.8562797), wk = 0.0031250 k( 274) = ( -0.5000000 0.5844436 -0.6548021), wk = 0.0031250 k( 275) = ( -0.5000000 0.5844436 -0.4533245), wk = 0.0031250 k( 276) = ( -0.5000000 0.7294947 -0.1259235), wk = 0.0031250 k( 277) = ( -0.5000000 0.7294947 0.0755541), wk = 0.0031250 k( 278) = ( -0.5000000 0.7294947 0.2770317), wk = 0.0031250 k( 279) = ( -0.5000000 0.7294947 0.4785092), wk = 0.0031250 k( 280) = ( -0.5000000 0.7294947 0.6799868), wk = 0.0031250 k( 281) = ( -0.5000000 0.7294947 -1.1333113), wk = 0.0031250 k( 282) = ( -0.5000000 0.7294947 -0.9318337), wk = 0.0031250 k( 283) = ( -0.5000000 0.7294947 -0.7303562), wk = 0.0031250 k( 284) = ( -0.5000000 0.7294947 -0.5288786), wk = 0.0031250 k( 285) = ( -0.5000000 0.7294947 -0.3274010), wk = 0.0031250 k( 286) = ( -0.5000000 -0.2858627 -1.0073878), wk = 0.0015625 k( 287) = ( -0.5000000 -0.2858627 -0.8059103), wk = 0.0031250 k( 288) = ( -0.5000000 -0.2858627 -0.6044327), wk = 0.0031250 k( 289) = ( -0.5000000 -0.2858627 -0.4029551), wk = 0.0031250 k( 290) = ( -0.5000000 -0.2858627 -0.2014776), wk = 0.0031250 k( 291) = ( -0.5000000 -0.2858627 -2.0147757), wk = 0.0015625 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015625 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0015625 k( 7) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0031250 k( 8) = ( 0.0000000 0.1250000 0.1000000), wk = 0.0031250 k( 9) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0031250 k( 10) = ( 0.0000000 0.1250000 0.3000000), wk = 0.0031250 k( 11) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0031250 k( 12) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0031250 k( 13) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0031250 k( 14) = ( 0.0000000 0.1250000 -0.3000000), wk = 0.0031250 k( 15) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0031250 k( 16) = ( 0.0000000 0.1250000 -0.1000000), wk = 0.0031250 k( 17) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0031250 k( 18) = ( 0.0000000 0.2500000 0.1000000), wk = 0.0031250 k( 19) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0031250 k( 20) = ( 0.0000000 0.2500000 0.3000000), wk = 0.0031250 k( 21) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0031250 k( 22) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0031250 k( 23) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0031250 k( 24) = ( 0.0000000 0.2500000 -0.3000000), wk = 0.0031250 k( 25) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0031250 k( 26) = ( 0.0000000 0.2500000 -0.1000000), wk = 0.0031250 k( 27) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0031250 k( 28) = ( 0.0000000 0.3750000 0.1000000), wk = 0.0031250 k( 29) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0031250 k( 30) = ( 0.0000000 0.3750000 0.3000000), wk = 0.0031250 k( 31) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0031250 k( 32) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0031250 k( 33) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0031250 k( 34) = ( 0.0000000 0.3750000 -0.3000000), wk = 0.0031250 k( 35) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0031250 k( 36) = ( 0.0000000 0.3750000 -0.1000000), wk = 0.0031250 k( 37) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0031250 k( 38) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0062500 k( 39) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0062500 k( 40) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0031250 k( 41) = ( 0.1250000 0.0000000 0.1000000), wk = 0.0031250 k( 42) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0031250 k( 43) = ( 0.1250000 0.0000000 0.3000000), wk = 0.0031250 k( 44) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0031250 k( 45) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0031250 k( 46) = ( 0.1250000 0.0000000 -0.4000000), wk = 0.0031250 k( 47) = ( 0.1250000 0.0000000 -0.3000000), wk = 0.0031250 k( 48) = ( 0.1250000 0.0000000 -0.2000000), wk = 0.0031250 k( 49) = ( 0.1250000 0.0000000 -0.1000000), wk = 0.0031250 k( 50) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0031250 k( 51) = ( 0.1250000 0.1250000 0.1000000), wk = 0.0031250 k( 52) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0031250 k( 53) = ( 0.1250000 0.1250000 0.3000000), wk = 0.0031250 k( 54) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0031250 k( 55) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0031250 k( 56) = ( 0.1250000 0.1250000 -0.4000000), wk = 0.0031250 k( 57) = ( 0.1250000 0.1250000 -0.3000000), wk = 0.0031250 k( 58) = ( 0.1250000 0.1250000 -0.2000000), wk = 0.0031250 k( 59) = ( 0.1250000 0.1250000 -0.1000000), wk = 0.0031250 k( 60) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0031250 k( 61) = ( 0.1250000 0.2500000 0.1000000), wk = 0.0031250 k( 62) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0031250 k( 63) = ( 0.1250000 0.2500000 0.3000000), wk = 0.0031250 k( 64) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0031250 k( 65) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0031250 k( 66) = ( 0.1250000 0.2500000 -0.4000000), wk = 0.0031250 k( 67) = ( 0.1250000 0.2500000 -0.3000000), wk = 0.0031250 k( 68) = ( 0.1250000 0.2500000 -0.2000000), wk = 0.0031250 k( 69) = ( 0.1250000 0.2500000 -0.1000000), wk = 0.0031250 k( 70) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0062500 k( 71) = ( 0.1250000 0.3750000 0.1000000), wk = 0.0062500 k( 72) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0062500 k( 73) = ( 0.1250000 0.3750000 -0.4000000), wk = 0.0062500 k( 74) = ( 0.1250000 0.3750000 -0.3000000), wk = 0.0062500 k( 75) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0031250 k( 76) = ( 0.1250000 -0.5000000 0.1000000), wk = 0.0031250 k( 77) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0031250 k( 78) = ( 0.1250000 -0.5000000 0.3000000), wk = 0.0031250 k( 79) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0031250 k( 80) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0031250 k( 81) = ( 0.1250000 -0.5000000 -0.4000000), wk = 0.0031250 k( 82) = ( 0.1250000 -0.5000000 -0.3000000), wk = 0.0031250 k( 83) = ( 0.1250000 -0.5000000 -0.2000000), wk = 0.0031250 k( 84) = ( 0.1250000 -0.5000000 -0.1000000), wk = 0.0031250 k( 85) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0031250 k( 86) = ( 0.1250000 -0.3750000 0.1000000), wk = 0.0031250 k( 87) = ( 0.1250000 -0.3750000 0.2000000), wk = 0.0031250 k( 88) = ( 0.1250000 -0.3750000 0.3000000), wk = 0.0031250 k( 89) = ( 0.1250000 -0.3750000 0.4000000), wk = 0.0031250 k( 90) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0031250 k( 91) = ( 0.1250000 -0.3750000 -0.4000000), wk = 0.0031250 k( 92) = ( 0.1250000 -0.3750000 -0.3000000), wk = 0.0031250 k( 93) = ( 0.1250000 -0.3750000 -0.2000000), wk = 0.0031250 k( 94) = ( 0.1250000 -0.3750000 -0.1000000), wk = 0.0031250 k( 95) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0031250 k( 96) = ( 0.1250000 -0.2500000 0.1000000), wk = 0.0031250 k( 97) = ( 0.1250000 -0.2500000 0.2000000), wk = 0.0031250 k( 98) = ( 0.1250000 -0.2500000 0.3000000), wk = 0.0031250 k( 99) = ( 0.1250000 -0.2500000 0.4000000), wk = 0.0031250 k( 100) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0031250 k( 101) = ( 0.1250000 -0.2500000 -0.4000000), wk = 0.0031250 k( 102) = ( 0.1250000 -0.2500000 -0.3000000), wk = 0.0031250 k( 103) = ( 0.1250000 -0.2500000 -0.2000000), wk = 0.0031250 k( 104) = ( 0.1250000 -0.2500000 -0.1000000), wk = 0.0031250 k( 105) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0031250 k( 106) = ( 0.1250000 -0.1250000 0.1000000), wk = 0.0062500 k( 107) = ( 0.1250000 -0.1250000 0.2000000), wk = 0.0062500 k( 108) = ( 0.1250000 -0.1250000 0.3000000), wk = 0.0062500 k( 109) = ( 0.1250000 -0.1250000 0.4000000), wk = 0.0062500 k( 110) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0031250 k( 111) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0031250 k( 112) = ( 0.2500000 0.0000000 0.1000000), wk = 0.0031250 k( 113) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0031250 k( 114) = ( 0.2500000 0.0000000 0.3000000), wk = 0.0031250 k( 115) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0031250 k( 116) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0031250 k( 117) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0031250 k( 118) = ( 0.2500000 0.0000000 -0.3000000), wk = 0.0031250 k( 119) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0031250 k( 120) = ( 0.2500000 0.0000000 -0.1000000), wk = 0.0031250 k( 121) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0031250 k( 122) = ( 0.2500000 0.1250000 0.1000000), wk = 0.0031250 k( 123) = ( 0.2500000 0.1250000 0.2000000), wk = 0.0031250 k( 124) = ( 0.2500000 0.1250000 0.3000000), wk = 0.0031250 k( 125) = ( 0.2500000 0.1250000 0.4000000), wk = 0.0031250 k( 126) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0031250 k( 127) = ( 0.2500000 0.1250000 -0.4000000), wk = 0.0031250 k( 128) = ( 0.2500000 0.1250000 -0.3000000), wk = 0.0031250 k( 129) = ( 0.2500000 0.1250000 -0.2000000), wk = 0.0031250 k( 130) = ( 0.2500000 0.1250000 -0.1000000), wk = 0.0031250 k( 131) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0062500 k( 132) = ( 0.2500000 0.2500000 0.1000000), wk = 0.0062500 k( 133) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0062500 k( 134) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0062500 k( 135) = ( 0.2500000 0.2500000 -0.3000000), wk = 0.0062500 k( 136) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0031250 k( 137) = ( 0.2500000 0.3750000 0.1000000), wk = 0.0031250 k( 138) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0031250 k( 139) = ( 0.2500000 0.3750000 0.3000000), wk = 0.0031250 k( 140) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0031250 k( 141) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0031250 k( 142) = ( 0.2500000 0.3750000 -0.4000000), wk = 0.0031250 k( 143) = ( 0.2500000 0.3750000 -0.3000000), wk = 0.0031250 k( 144) = ( 0.2500000 0.3750000 -0.2000000), wk = 0.0031250 k( 145) = ( 0.2500000 0.3750000 -0.1000000), wk = 0.0031250 k( 146) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0031250 k( 147) = ( 0.2500000 -0.5000000 0.1000000), wk = 0.0031250 k( 148) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0031250 k( 149) = ( 0.2500000 -0.5000000 0.3000000), wk = 0.0031250 k( 150) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0031250 k( 151) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0031250 k( 152) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0031250 k( 153) = ( 0.2500000 -0.5000000 -0.3000000), wk = 0.0031250 k( 154) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0031250 k( 155) = ( 0.2500000 -0.5000000 -0.1000000), wk = 0.0031250 k( 156) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0031250 k( 157) = ( 0.2500000 -0.3750000 0.1000000), wk = 0.0031250 k( 158) = ( 0.2500000 -0.3750000 0.2000000), wk = 0.0031250 k( 159) = ( 0.2500000 -0.3750000 0.3000000), wk = 0.0031250 k( 160) = ( 0.2500000 -0.3750000 0.4000000), wk = 0.0031250 k( 161) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0031250 k( 162) = ( 0.2500000 -0.3750000 -0.4000000), wk = 0.0031250 k( 163) = ( 0.2500000 -0.3750000 -0.3000000), wk = 0.0031250 k( 164) = ( 0.2500000 -0.3750000 -0.2000000), wk = 0.0031250 k( 165) = ( 0.2500000 -0.3750000 -0.1000000), wk = 0.0031250 k( 166) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0031250 k( 167) = ( 0.2500000 -0.2500000 0.1000000), wk = 0.0062500 k( 168) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0062500 k( 169) = ( 0.2500000 -0.2500000 0.3000000), wk = 0.0062500 k( 170) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0062500 k( 171) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0031250 k( 172) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0031250 k( 173) = ( 0.2500000 -0.1250000 0.1000000), wk = 0.0031250 k( 174) = ( 0.2500000 -0.1250000 0.2000000), wk = 0.0031250 k( 175) = ( 0.2500000 -0.1250000 0.3000000), wk = 0.0031250 k( 176) = ( 0.2500000 -0.1250000 0.4000000), wk = 0.0031250 k( 177) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0031250 k( 178) = ( 0.2500000 -0.1250000 -0.4000000), wk = 0.0031250 k( 179) = ( 0.2500000 -0.1250000 -0.3000000), wk = 0.0031250 k( 180) = ( 0.2500000 -0.1250000 -0.2000000), wk = 0.0031250 k( 181) = ( 0.2500000 -0.1250000 -0.1000000), wk = 0.0031250 k( 182) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0031250 k( 183) = ( 0.3750000 0.0000000 0.1000000), wk = 0.0031250 k( 184) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0031250 k( 185) = ( 0.3750000 0.0000000 0.3000000), wk = 0.0031250 k( 186) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0031250 k( 187) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0031250 k( 188) = ( 0.3750000 0.0000000 -0.4000000), wk = 0.0031250 k( 189) = ( 0.3750000 0.0000000 -0.3000000), wk = 0.0031250 k( 190) = ( 0.3750000 0.0000000 -0.2000000), wk = 0.0031250 k( 191) = ( 0.3750000 0.0000000 -0.1000000), wk = 0.0031250 k( 192) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0062500 k( 193) = ( 0.3750000 0.1250000 0.1000000), wk = 0.0062500 k( 194) = ( 0.3750000 0.1250000 0.2000000), wk = 0.0062500 k( 195) = ( 0.3750000 0.1250000 -0.4000000), wk = 0.0062500 k( 196) = ( 0.3750000 0.1250000 -0.3000000), wk = 0.0062500 k( 197) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0031250 k( 198) = ( 0.3750000 0.2500000 0.1000000), wk = 0.0031250 k( 199) = ( 0.3750000 0.2500000 0.2000000), wk = 0.0031250 k( 200) = ( 0.3750000 0.2500000 0.3000000), wk = 0.0031250 k( 201) = ( 0.3750000 0.2500000 0.4000000), wk = 0.0031250 k( 202) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0031250 k( 203) = ( 0.3750000 0.2500000 -0.4000000), wk = 0.0031250 k( 204) = ( 0.3750000 0.2500000 -0.3000000), wk = 0.0031250 k( 205) = ( 0.3750000 0.2500000 -0.2000000), wk = 0.0031250 k( 206) = ( 0.3750000 0.2500000 -0.1000000), wk = 0.0031250 k( 207) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0031250 k( 208) = ( 0.3750000 0.3750000 0.1000000), wk = 0.0031250 k( 209) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0031250 k( 210) = ( 0.3750000 0.3750000 0.3000000), wk = 0.0031250 k( 211) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0031250 k( 212) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0031250 k( 213) = ( 0.3750000 0.3750000 -0.4000000), wk = 0.0031250 k( 214) = ( 0.3750000 0.3750000 -0.3000000), wk = 0.0031250 k( 215) = ( 0.3750000 0.3750000 -0.2000000), wk = 0.0031250 k( 216) = ( 0.3750000 0.3750000 -0.1000000), wk = 0.0031250 k( 217) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0031250 k( 218) = ( 0.3750000 -0.5000000 0.1000000), wk = 0.0031250 k( 219) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0031250 k( 220) = ( 0.3750000 -0.5000000 0.3000000), wk = 0.0031250 k( 221) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0031250 k( 222) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0031250 k( 223) = ( 0.3750000 -0.5000000 -0.4000000), wk = 0.0031250 k( 224) = ( 0.3750000 -0.5000000 -0.3000000), wk = 0.0031250 k( 225) = ( 0.3750000 -0.5000000 -0.2000000), wk = 0.0031250 k( 226) = ( 0.3750000 -0.5000000 -0.1000000), wk = 0.0031250 k( 227) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0031250 k( 228) = ( 0.3750000 -0.3750000 0.1000000), wk = 0.0062500 k( 229) = ( 0.3750000 -0.3750000 0.2000000), wk = 0.0062500 k( 230) = ( 0.3750000 -0.3750000 0.3000000), wk = 0.0062500 k( 231) = ( 0.3750000 -0.3750000 0.4000000), wk = 0.0062500 k( 232) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0031250 k( 233) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0031250 k( 234) = ( 0.3750000 -0.2500000 0.1000000), wk = 0.0031250 k( 235) = ( 0.3750000 -0.2500000 0.2000000), wk = 0.0031250 k( 236) = ( 0.3750000 -0.2500000 0.3000000), wk = 0.0031250 k( 237) = ( 0.3750000 -0.2500000 0.4000000), wk = 0.0031250 k( 238) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0031250 k( 239) = ( 0.3750000 -0.2500000 -0.4000000), wk = 0.0031250 k( 240) = ( 0.3750000 -0.2500000 -0.3000000), wk = 0.0031250 k( 241) = ( 0.3750000 -0.2500000 -0.2000000), wk = 0.0031250 k( 242) = ( 0.3750000 -0.2500000 -0.1000000), wk = 0.0031250 k( 243) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0031250 k( 244) = ( 0.3750000 -0.1250000 0.1000000), wk = 0.0031250 k( 245) = ( 0.3750000 -0.1250000 0.2000000), wk = 0.0031250 k( 246) = ( 0.3750000 -0.1250000 0.3000000), wk = 0.0031250 k( 247) = ( 0.3750000 -0.1250000 0.4000000), wk = 0.0031250 k( 248) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0031250 k( 249) = ( 0.3750000 -0.1250000 -0.4000000), wk = 0.0031250 k( 250) = ( 0.3750000 -0.1250000 -0.3000000), wk = 0.0031250 k( 251) = ( 0.3750000 -0.1250000 -0.2000000), wk = 0.0031250 k( 252) = ( 0.3750000 -0.1250000 -0.1000000), wk = 0.0031250 k( 253) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0031250 k( 254) = ( -0.5000000 0.0000000 0.1000000), wk = 0.0062500 k( 255) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0062500 k( 256) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0031250 k( 257) = ( -0.5000000 0.1250000 0.1000000), wk = 0.0031250 k( 258) = ( -0.5000000 0.1250000 0.2000000), wk = 0.0031250 k( 259) = ( -0.5000000 0.1250000 0.3000000), wk = 0.0031250 k( 260) = ( -0.5000000 0.1250000 0.4000000), wk = 0.0031250 k( 261) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0031250 k( 262) = ( -0.5000000 0.1250000 -0.4000000), wk = 0.0031250 k( 263) = ( -0.5000000 0.1250000 -0.3000000), wk = 0.0031250 k( 264) = ( -0.5000000 0.1250000 -0.2000000), wk = 0.0031250 k( 265) = ( -0.5000000 0.1250000 -0.1000000), wk = 0.0031250 k( 266) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0031250 k( 267) = ( -0.5000000 0.2500000 0.1000000), wk = 0.0031250 k( 268) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0031250 k( 269) = ( -0.5000000 0.2500000 0.3000000), wk = 0.0031250 k( 270) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0031250 k( 271) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0031250 k( 272) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0031250 k( 273) = ( -0.5000000 0.2500000 -0.3000000), wk = 0.0031250 k( 274) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0031250 k( 275) = ( -0.5000000 0.2500000 -0.1000000), wk = 0.0031250 k( 276) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0031250 k( 277) = ( -0.5000000 0.3750000 0.1000000), wk = 0.0031250 k( 278) = ( -0.5000000 0.3750000 0.2000000), wk = 0.0031250 k( 279) = ( -0.5000000 0.3750000 0.3000000), wk = 0.0031250 k( 280) = ( -0.5000000 0.3750000 0.4000000), wk = 0.0031250 k( 281) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0031250 k( 282) = ( -0.5000000 0.3750000 -0.4000000), wk = 0.0031250 k( 283) = ( -0.5000000 0.3750000 -0.3000000), wk = 0.0031250 k( 284) = ( -0.5000000 0.3750000 -0.2000000), wk = 0.0031250 k( 285) = ( -0.5000000 0.3750000 -0.1000000), wk = 0.0031250 k( 286) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0015625 k( 287) = ( -0.5000000 -0.5000000 0.1000000), wk = 0.0031250 k( 288) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0031250 k( 289) = ( -0.5000000 -0.5000000 0.3000000), wk = 0.0031250 k( 290) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0031250 k( 291) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0015625 Dense grid: 27555 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 14467 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 112, 30) NL pseudopotentials 0.05 Mb ( 56, 62) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 766) G-vector shells 0.00 Mb ( 368) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 112, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 62, 2, 30) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 21.99770, renormalised to 22.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 35.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.74E-04, avg # of iterations = 1.4 total cpu time spent up to now is 35.3 secs total energy = -163.12850101 Ry Harris-Foulkes estimate = -163.19840564 Ry estimated scf accuracy < 0.10036238 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-04, avg # of iterations = 3.1 total cpu time spent up to now is 53.4 secs total energy = -163.10623536 Ry Harris-Foulkes estimate = -163.23863307 Ry estimated scf accuracy < 0.35870509 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-04, avg # of iterations = 2.9 total cpu time spent up to now is 70.3 secs total energy = -163.17080581 Ry Harris-Foulkes estimate = -163.17307278 Ry estimated scf accuracy < 0.00655365 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-05, avg # of iterations = 2.0 total cpu time spent up to now is 84.4 secs total energy = -163.17193038 Ry Harris-Foulkes estimate = -163.17198588 Ry estimated scf accuracy < 0.00014751 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-07, avg # of iterations = 2.2 total cpu time spent up to now is 99.8 secs total energy = -163.17196180 Ry Harris-Foulkes estimate = -163.17196348 Ry estimated scf accuracy < 0.00000754 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-08, avg # of iterations = 2.0 total cpu time spent up to now is 113.7 secs total energy = -163.17196286 Ry Harris-Foulkes estimate = -163.17196287 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 3.1 total cpu time spent up to now is 131.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1773 PWs) bands (ev): -46.3746 -46.3746 -22.1826 -22.1826 -19.7210 -19.7210 -19.6619 -19.6619 0.8081 0.8081 8.6358 8.6358 9.8266 9.8266 11.9234 11.9234 11.9917 11.9917 12.1274 12.1274 14.9617 14.9617 16.9067 16.9067 18.1029 18.1029 18.2962 18.2962 18.5513 18.5513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2015 ( 1790 PWs) bands (ev): -46.3727 -46.3727 -22.1900 -22.1900 -19.7244 -19.7244 -19.6786 -19.6786 1.0956 1.0956 8.8859 8.8859 9.3278 9.3278 11.4632 11.4632 11.9977 11.9977 12.7258 12.7258 14.0815 14.0815 16.0441 16.0441 17.6684 17.6684 18.3690 18.3690 18.4282 18.4282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4030 ( 1802 PWs) bands (ev): -46.3673 -46.3673 -22.2090 -22.2090 -19.7327 -19.7327 -19.7206 -19.7206 1.9231 1.9231 8.6562 8.6562 9.3792 9.3792 10.2900 10.2900 12.2308 12.2308 12.5243 12.5243 13.1198 13.1198 15.8816 15.8816 17.6610 17.6610 18.0152 18.0152 18.2811 18.2811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6044 ( 1822 PWs) bands (ev): -46.3608 -46.3608 -22.2319 -22.2319 -19.7701 -19.7701 -19.7414 -19.7414 3.1659 3.1659 8.2434 8.2434 9.1617 9.1617 9.2223 9.2223 12.0187 12.0187 12.4854 12.4854 12.6933 12.6933 16.9582 16.9582 17.6447 17.6447 17.7695 17.7695 17.8195 17.8195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8059 ( 1818 PWs) bands (ev): -46.3552 -46.3552 -22.2498 -22.2498 -19.8076 -19.8076 -19.7476 -19.7476 4.4757 4.4757 8.0684 8.0684 8.5008 8.5008 8.7376 8.7376 11.4307 11.4307 11.9879 11.9879 13.2568 13.2568 16.6633 16.6633 16.8333 16.8333 17.3907 17.3907 17.6355 17.6355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-1.0074 ( 1802 PWs) bands (ev): -46.3528 -46.3528 -22.2564 -22.2564 -19.8214 -19.8214 -19.7497 -19.7497 5.0695 5.0695 8.0274 8.0274 8.2587 8.2587 9.0487 9.0487 10.3188 10.3188 11.8200 11.8200 13.5928 13.5928 16.3600 16.3600 16.5521 16.5521 17.2892 17.2892 17.5824 17.5824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1451 0.1259 ( 1779 PWs) bands (ev): -46.3730 -46.3730 -22.1885 -22.1885 -19.7258 -19.7258 -19.6731 -19.6731 1.0698 1.0698 8.3062 8.3062 9.8313 9.8313 11.8559 11.8559 12.1608 12.1608 12.2887 12.2887 14.3743 14.3743 15.9566 15.9566 17.1014 17.1014 18.5402 18.5402 18.5852 18.5852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1451 0.3274 ( 1803 PWs) bands (ev): -46.3693 -46.3693 -22.2030 -22.2030 -19.7417 -19.7417 -19.6951 -19.6951 1.6999 1.6999 8.1130 8.1130 9.5682 9.5682 11.2490 11.2490 11.9401 11.9401 12.8851 12.8851 13.2848 13.2848 15.6558 15.6558 16.7163 16.7163 18.2005 18.2005 18.3711 18.3711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1451 0.5289 ( 1818 PWs) bands (ev): -46.3633 -46.3633 -22.2239 -22.2239 -19.7690 -19.7690 -19.7213 -19.7213 2.8046 2.8046 7.4871 7.4871 9.4823 9.4823 10.4800 10.4800 11.7558 11.7558 12.6190 12.6190 12.7274 12.7274 16.3365 16.3365 16.8513 16.8513 18.0771 18.0771 18.3488 18.3488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1451 0.7304 ( 1818 PWs) bands (ev): -46.3575 -46.3575 -22.2428 -22.2428 -19.7978 -19.7978 -19.7400 -19.7400 4.1461 4.1461 6.9600 6.9600 8.8565 8.8565 10.0035 10.0035 11.8217 11.8217 12.1459 12.1459 12.8252 12.8252 16.1670 16.1670 16.7491 16.7491 17.2164 17.2164 18.2645 18.2645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1451 0.9318 ( 1818 PWs) bands (ev): -46.3542 -46.3542 -22.2531 -22.2531 -19.8146 -19.8146 -19.7487 -19.7487 5.0678 5.0678 6.7599 6.7599 8.9302 8.9302 9.6953 9.6953 10.7278 10.7278 11.9732 11.9732 13.1206 13.1206 15.7843 15.7843 16.2526 16.2526 17.0532 17.0532 18.5472 18.5472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1451-0.8815 ( 1818 PWs) bands (ev): -46.3547 -46.3547 -22.2516 -22.2516 -19.8121 -19.8121 -19.7475 -19.7475 4.9276 4.9276 6.7788 6.7788 8.8117 8.8117 9.7862 9.7862 10.9966 10.9966 12.0083 12.0083 13.0561 13.0561 15.8219 15.8219 16.3608 16.3608 17.0607 17.0607 18.5032 18.5032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1451-0.6800 ( 1817 PWs) bands (ev): -46.3587 -46.3587 -22.2387 -22.2387 -19.7913 -19.7913 -19.7363 -19.7363 3.8143 3.8143 7.0666 7.0666 8.9905 8.9905 10.0929 10.0929 11.9399 11.9399 12.1938 12.1938 12.7827 12.7827 16.3177 16.3177 16.8344 16.8344 17.4196 17.4196 18.2180 18.2180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1451-0.4785 ( 1813 PWs) bands (ev): -46.3649 -46.3649 -22.2185 -22.2185 -19.7615 -19.7615 -19.7152 -19.7152 2.4926 2.4926 7.6483 7.6483 9.5832 9.5832 10.6497 10.6497 11.7456 11.7456 12.6535 12.6535 12.8555 12.8555 16.1662 16.1662 16.8252 16.8252 18.0719 18.0719 18.3039 18.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1451-0.2770 ( 1798 PWs) bands (ev): -46.3705 -46.3705 -22.1985 -22.1985 -19.7365 -19.7365 -19.6885 -19.6885 1.4931 1.4931 8.2234 8.2234 9.5578 9.5578 11.4612 11.4612 11.9878 11.9878 12.8375 12.8375 13.5459 13.5459 15.6294 15.6294 16.7181 16.7181 18.3008 18.3008 18.4194 18.4194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1451-0.0756 ( 1785 PWs) bands (ev): -46.3736 -46.3736 -22.1868 -22.1868 -19.7240 -19.7240 -19.6703 -19.6703 0.9980 0.9980 8.2915 8.2915 9.9654 9.9654 11.8427 11.8427 12.0557 12.0557 12.3370 12.3370 14.5188 14.5188 16.0948 16.0948 17.3633 17.3633 18.3289 18.3289 18.6759 18.6759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0483 0.0483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2901 0.2518 ( 1799 PWs) bands (ev): -46.3694 -46.3694 -22.2032 -22.2032 -19.7517 -19.7517 -19.6848 -19.6848 1.8311 1.8311 7.4265 7.4265 9.7565 9.7565 11.3663 11.3663 12.4186 12.4186 12.7216 12.7216 13.5583 13.5583 15.4391 15.4391 16.2066 16.2066 18.3829 18.3829 18.5082 18.5082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2901 0.4533 ( 1809 PWs) bands (ev): -46.3652 -46.3652 -22.2186 -22.2186 -19.7795 -19.7795 -19.6951 -19.6951 2.7577 2.7577 6.6725 6.6725 9.8138 9.8138 10.7335 10.7335 12.1274 12.1274 12.6832 12.6832 13.1140 13.1140 16.0454 16.0454 16.2868 16.2868 18.2362 18.2362 18.4202 18.4202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2901 0.6548 ( 1817 PWs) bands (ev): -46.3605 -46.3605 -22.2342 -22.2342 -19.7973 -19.7973 -19.7173 -19.7173 4.0282 4.0282 5.9111 5.9111 9.2167 9.2167 10.8517 10.8517 12.0836 12.0836 12.4722 12.4722 12.7561 12.7561 15.6640 15.6640 16.4020 16.4020 17.7178 17.7178 18.4037 18.4037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2901 0.8563 ( 1819 PWs) bands (ev): -46.3571 -46.3571 -22.2444 -22.2444 -19.8012 -19.8012 -19.7406 -19.7406 4.9617 4.9617 5.7224 5.7224 8.9112 8.9112 11.0422 11.0422 11.3669 11.3669 12.3610 12.3610 12.6550 12.6550 14.8484 14.8484 16.0390 16.0390 17.1467 17.1467 18.9531 18.9531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2901 1.0578 ( 1816 PWs) bands (ev): -46.3563 -46.3563 -22.2465 -22.2465 -19.8005 -19.8005 -19.7472 -19.7472 4.9984 4.9984 5.9022 5.9022 9.1307 9.1307 10.4205 10.4205 11.5283 11.5283 12.2789 12.2789 12.5991 12.5991 14.7574 14.7574 15.8402 15.8402 17.1324 17.1324 19.3445 19.3445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2901-0.7555 ( 1822 PWs) bands (ev): -46.3586 -46.3586 -22.2402 -22.2402 -19.8008 -19.8008 -19.7298 -19.7298 4.6341 4.6341 5.6874 5.6874 8.9412 8.9412 11.0789 11.0789 11.7195 11.7195 12.4305 12.4305 12.7162 12.7162 15.1586 15.1586 16.2718 16.2718 17.2764 17.2764 18.5879 18.5879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2901-0.5541 ( 1812 PWs) bands (ev): -46.3627 -46.3627 -22.2268 -22.2268 -19.7902 -19.7902 -19.7052 -19.7052 3.3694 3.3694 6.2611 6.2611 9.5988 9.5988 10.6817 10.6817 12.0982 12.0982 12.6726 12.6726 12.8086 12.8086 16.0836 16.0836 16.3662 16.3662 18.2335 18.2335 18.5941 18.5941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2901-0.3526 ( 1809 PWs) bands (ev): -46.3675 -46.3675 -22.2105 -22.2105 -19.7662 -19.7662 -19.6881 -19.6881 2.2371 2.2371 7.0883 7.0883 9.7591 9.7591 11.0485 11.0485 12.2843 12.2843 12.7515 12.7515 13.3516 13.3516 15.6810 15.6810 16.1937 16.1937 18.2961 18.2961 18.4197 18.4197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2901-0.1511 ( 1792 PWs) bands (ev): -46.3707 -46.3707 -22.1978 -22.1978 -19.7382 -19.7382 -19.6851 -19.6851 1.5535 1.5535 7.6133 7.6133 9.9928 9.9928 11.5426 11.5426 12.2315 12.2315 12.6727 12.6727 13.7411 13.7411 15.4544 15.4544 16.5136 16.5136 18.1392 18.1392 18.6802 18.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2901 0.0504 ( 1793 PWs) bands (ev): -46.3715 -46.3715 -22.1949 -22.1949 -19.7293 -19.7293 -19.6870 -19.6870 1.4127 1.4127 7.6729 7.6729 10.4056 10.4056 11.2939 11.2939 12.1380 12.1380 12.6748 12.6748 13.8007 13.8007 15.5469 15.5469 17.0397 17.0397 17.6781 17.6781 19.0258 19.0258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4352 0.3778 ( 1815 PWs) bands (ev): -46.3656 -46.3656 -22.2185 -22.2185 -19.7881 -19.7881 -19.6847 -19.6847 3.0196 3.0196 6.0907 6.0907 9.7358 9.7358 10.5669 10.5669 12.3282 12.3282 12.5413 12.5413 13.8625 13.8625 15.9749 15.9749 16.5826 16.5826 18.0662 18.0662 18.4387 18.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4352 0.5792 ( 1808 PWs) bands (ev): -46.3628 -46.3628 -22.2274 -22.2274 -19.8017 -19.8017 -19.6932 -19.6932 4.1431 4.1431 5.1114 5.1114 9.6491 9.6491 10.3323 10.3323 12.2043 12.2043 12.5314 12.5314 13.8039 13.8039 16.1446 16.1446 16.3295 16.3295 18.2857 18.2857 18.4066 18.4066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4352 0.7807 ( 1822 PWs) bands (ev): -46.3609 -46.3609 -22.2334 -22.2334 -19.7946 -19.7946 -19.7187 -19.7187 4.3052 4.3052 5.5101 5.5101 9.0865 9.0865 10.9973 10.9973 11.9224 11.9224 12.6787 12.6787 13.3173 13.3173 14.8760 14.8760 16.0849 16.0849 17.4303 17.4303 18.7969 18.7969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4352 0.9822 ( 1805 PWs) bands (ev): -46.3596 -46.3596 -22.2355 -22.2355 -19.7766 -19.7766 -19.7444 -19.7444 4.0201 4.0201 6.1883 6.1883 9.4436 9.4436 10.6217 10.6217 11.8251 11.8251 12.5477 12.5477 12.8201 12.8201 14.7459 14.7459 15.6468 15.6468 17.2504 17.2504 19.7013 19.7013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4352 1.1837 ( 1818 PWs) bands (ev): -46.3604 -46.3604 -22.2343 -22.2343 -19.7900 -19.7900 -19.7263 -19.7263 4.1943 4.1943 5.7684 5.7684 9.0948 9.0948 11.1057 11.1057 11.7471 11.7471 12.6673 12.6673 13.1509 13.1509 14.7568 14.7568 15.9659 15.9659 17.3266 17.3266 18.9916 18.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4352-0.6296 ( 1810 PWs) bands (ev): -46.3623 -46.3623 -22.2293 -22.2293 -19.8018 -19.8018 -19.6983 -19.6983 4.4246 4.4246 4.9417 4.9417 9.4441 9.4441 10.5006 10.5006 12.1854 12.1854 12.5871 12.5871 13.7141 13.7141 15.7836 15.7836 16.3108 16.3108 18.1051 18.1051 18.4344 18.4344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4352-0.4281 ( 1810 PWs) bands (ev): -46.3649 -46.3649 -22.2208 -22.2208 -19.7934 -19.7934 -19.6848 -19.6848 3.2714 3.2714 5.8318 5.8318 9.8579 9.8579 10.3459 10.3459 12.2833 12.2833 12.4905 12.4905 13.9215 13.9215 16.1021 16.1021 16.6728 16.6728 18.0520 18.0520 18.4234 18.4234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4352-0.2267 ( 1812 PWs) bands (ev): -46.3672 -46.3672 -22.2120 -22.2120 -19.7665 -19.7665 -19.6921 -19.6921 2.4312 2.4312 6.7736 6.7736 9.6529 9.6529 11.1556 11.1556 12.4006 12.4006 12.5659 12.5659 13.4053 13.4053 15.7677 15.7677 16.3344 16.3344 18.0038 18.0038 18.6081 18.6081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4352-0.0252 ( 1807 PWs) bands (ev): -46.3682 -46.3682 -22.2074 -22.2074 -19.7359 -19.7359 -19.7136 -19.7136 2.0925 2.0925 7.1340 7.1340 10.4485 10.4485 11.1168 11.1168 11.9081 11.9081 12.3787 12.3787 13.1610 13.1610 15.8888 15.8888 16.4951 16.4951 17.7619 17.7619 19.0616 19.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4352 0.1763 ( 1812 PWs) bands (ev): -46.3676 -46.3676 -22.2102 -22.2102 -19.7581 -19.7581 -19.6969 -19.6969 2.2967 2.2967 6.9292 6.9292 9.7661 9.7661 11.3264 11.3264 12.2315 12.2315 12.5211 12.5211 13.2940 13.2940 15.7964 15.7964 16.3433 16.3433 17.9101 17.9101 18.7133 18.7133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5802-0.5037 ( 1820 PWs) bands (ev): -46.3640 -46.3640 -22.2250 -22.2250 -19.8040 -19.8040 -19.6834 -19.6834 4.3890 4.3890 4.6425 4.6425 9.8255 9.8255 10.1374 10.1374 12.2095 12.2095 12.3414 12.3414 14.2823 14.2823 16.3316 16.3316 17.2746 17.2746 17.8161 17.8161 18.4810 18.4810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5802-0.3022 ( 1809 PWs) bands (ev): -46.3639 -46.3639 -22.2238 -22.2238 -19.7924 -19.7924 -19.6947 -19.6947 3.5576 3.5576 5.7107 5.7107 9.3657 9.3657 10.7365 10.7365 12.3017 12.3017 12.5127 12.5127 13.7119 13.7119 16.1060 16.1060 16.2246 16.2246 18.0689 18.0689 18.5686 18.5686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5802-0.1007 ( 1814 PWs) bands (ev): -46.3640 -46.3640 -22.2221 -22.2221 -19.7625 -19.7625 -19.7242 -19.7242 3.0503 3.0503 6.5557 6.5557 9.6148 9.6148 11.2142 11.2142 11.8452 11.8452 12.5313 12.5313 12.7874 12.7874 15.7923 15.7923 15.9765 15.9765 17.6552 17.6552 19.1196 19.1196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0736 0.1259 ( 1779 PWs) bands (ev): -46.3730 -46.3730 -22.1885 -22.1885 -19.7258 -19.7258 -19.6731 -19.6731 1.0698 1.0698 8.3062 8.3062 9.8313 9.8313 11.8559 11.8559 12.1608 12.1608 12.2887 12.2887 14.3743 14.3743 15.9566 15.9566 17.1014 17.1014 18.5402 18.5402 18.5852 18.5852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0736 0.3274 ( 1803 PWs) bands (ev): -46.3693 -46.3693 -22.2030 -22.2030 -19.7417 -19.7417 -19.6951 -19.6951 1.6999 1.6999 8.1130 8.1130 9.5682 9.5682 11.2490 11.2490 11.9401 11.9401 12.8851 12.8851 13.2848 13.2848 15.6558 15.6558 16.7163 16.7163 18.2005 18.2005 18.3711 18.3711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0736 0.5289 ( 1818 PWs) bands (ev): -46.3633 -46.3633 -22.2239 -22.2239 -19.7690 -19.7690 -19.7213 -19.7213 2.8046 2.8046 7.4871 7.4871 9.4823 9.4823 10.4800 10.4800 11.7558 11.7558 12.6190 12.6190 12.7274 12.7274 16.3365 16.3365 16.8513 16.8513 18.0771 18.0771 18.3488 18.3488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0736 0.7304 ( 1818 PWs) bands (ev): -46.3575 -46.3575 -22.2428 -22.2428 -19.7978 -19.7978 -19.7400 -19.7400 4.1461 4.1461 6.9600 6.9600 8.8565 8.8565 10.0035 10.0035 11.8217 11.8217 12.1459 12.1459 12.8252 12.8252 16.1670 16.1670 16.7491 16.7491 17.2164 17.2164 18.2645 18.2645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0736 0.9318 ( 1818 PWs) bands (ev): -46.3542 -46.3542 -22.2531 -22.2531 -19.8146 -19.8146 -19.7487 -19.7487 5.0678 5.0678 6.7599 6.7599 8.9302 8.9302 9.6953 9.6953 10.7278 10.7278 11.9732 11.9732 13.1206 13.1206 15.7843 15.7843 16.2526 16.2526 17.0532 17.0532 18.5472 18.5472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0736-0.8815 ( 1818 PWs) bands (ev): -46.3547 -46.3547 -22.2516 -22.2516 -19.8121 -19.8121 -19.7475 -19.7475 4.9276 4.9276 6.7788 6.7788 8.8117 8.8117 9.7862 9.7862 10.9966 10.9966 12.0083 12.0083 13.0561 13.0561 15.8219 15.8219 16.3608 16.3608 17.0607 17.0607 18.5032 18.5032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0736-0.6800 ( 1817 PWs) bands (ev): -46.3587 -46.3587 -22.2387 -22.2387 -19.7913 -19.7913 -19.7363 -19.7363 3.8143 3.8143 7.0666 7.0666 8.9905 8.9905 10.0929 10.0929 11.9399 11.9399 12.1938 12.1938 12.7827 12.7827 16.3177 16.3177 16.8344 16.8344 17.4196 17.4196 18.2180 18.2180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0736-0.4785 ( 1813 PWs) bands (ev): -46.3649 -46.3649 -22.2185 -22.2185 -19.7615 -19.7615 -19.7152 -19.7152 2.4926 2.4926 7.6483 7.6483 9.5832 9.5832 10.6497 10.6497 11.7456 11.7456 12.6535 12.6535 12.8555 12.8555 16.1662 16.1662 16.8252 16.8252 18.0719 18.0719 18.3039 18.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0736-0.2770 ( 1798 PWs) bands (ev): -46.3705 -46.3705 -22.1985 -22.1985 -19.7365 -19.7365 -19.6885 -19.6885 1.4931 1.4931 8.2234 8.2234 9.5578 9.5578 11.4612 11.4612 11.9878 11.9878 12.8375 12.8375 13.5459 13.5459 15.6294 15.6294 16.7181 16.7181 18.3008 18.3008 18.4194 18.4194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0736-0.0756 ( 1785 PWs) bands (ev): -46.3736 -46.3736 -22.1868 -22.1868 -19.7240 -19.7240 -19.6703 -19.6703 0.9980 0.9980 8.2915 8.2915 9.9654 9.9654 11.8427 11.8427 12.0557 12.0557 12.3370 12.3370 14.5188 14.5188 16.0948 16.0948 17.3633 17.3633 18.3289 18.3289 18.6759 18.6759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0483 0.0483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0715 0.2518 ( 1796 PWs) bands (ev): -46.3717 -46.3717 -22.1946 -22.1946 -19.7279 -19.7279 -19.6875 -19.6875 1.3949 1.3949 7.6783 7.6783 10.5192 10.5192 11.1820 11.1820 12.1473 12.1473 12.6720 12.6720 13.8079 13.8079 15.5636 15.5636 17.2072 17.2072 17.5249 17.5249 19.2289 19.2289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0715 0.4533 ( 1818 PWs) bands (ev): -46.3659 -46.3659 -22.2152 -22.2152 -19.7370 -19.7370 -19.7324 -19.7324 2.3312 2.3312 7.6770 7.6770 10.0375 10.0375 10.4329 10.4329 11.9609 11.9609 12.3752 12.3752 12.8138 12.8138 16.1016 16.1016 16.9483 16.9483 17.8439 17.8439 18.8010 18.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0715 0.6548 ( 1826 PWs) bands (ev): -46.3592 -46.3592 -22.2374 -22.2374 -19.7812 -19.7812 -19.7439 -19.7439 3.6268 3.6268 7.4108 7.4108 9.0654 9.0654 9.9611 9.9611 11.9552 11.9552 12.0956 12.0956 12.7714 12.7714 16.0261 16.0261 16.6688 16.6688 17.6084 17.6084 18.6577 18.6577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0715 0.8563 ( 1812 PWs) bands (ev): -46.3541 -46.3541 -22.2527 -22.2527 -19.8136 -19.8136 -19.7486 -19.7486 4.8109 4.8109 7.4227 7.4227 8.4825 8.4825 9.2964 9.2964 11.2515 11.2515 12.1202 12.1202 13.1808 13.1808 15.3456 15.3456 16.4394 16.4394 17.7650 17.7650 18.0903 18.0903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0715 1.0578 ( 1816 PWs) bands (ev): -46.3531 -46.3531 -22.2561 -22.2561 -19.8206 -19.8206 -19.7496 -19.7496 5.0812 5.0812 7.6721 7.6721 8.3629 8.3629 8.9624 8.9624 10.9635 10.9635 12.0907 12.0907 13.2949 13.2949 15.2064 15.2064 16.3797 16.3797 17.9197 17.9197 18.0882 18.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0715-0.7555 ( 1817 PWs) bands (ev): -46.3563 -46.3563 -22.2463 -22.2463 -19.8001 -19.8001 -19.7467 -19.7467 4.2871 4.2871 7.3298 7.3298 8.7187 8.7187 9.6338 9.6338 11.6396 11.6396 12.1490 12.1490 12.9903 12.9903 15.6245 15.6245 16.5417 16.5417 17.5429 17.5429 18.3468 18.3468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0715-0.5541 ( 1814 PWs) bands (ev): -46.3623 -46.3623 -22.2266 -22.2266 -19.7583 -19.7583 -19.7400 -19.7400 2.9511 2.9511 7.5565 7.5565 9.5115 9.5115 10.2729 10.2729 11.8682 11.8682 12.3822 12.3822 12.5682 12.5682 16.2579 16.2579 16.8075 16.8075 17.8372 17.8372 18.8686 18.8687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0715-0.3526 ( 1807 PWs) bands (ev): -46.3690 -46.3690 -22.2042 -22.2042 -19.7319 -19.7319 -19.7088 -19.7088 1.8051 1.8051 7.7194 7.7194 10.4380 10.4380 10.6174 10.6174 12.2275 12.2275 12.3892 12.3892 13.2659 13.2659 15.7561 15.7561 17.0841 17.0841 17.6630 17.6630 18.9753 18.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0715-0.1511 ( 1784 PWs) bands (ev): -46.3735 -46.3735 -22.1876 -22.1876 -19.7249 -19.7249 -19.6717 -19.6717 1.1144 1.1144 7.5990 7.5990 10.7323 10.7323 11.6426 11.6426 12.1149 12.1149 12.5325 12.5325 14.4526 14.4526 15.6697 15.6697 17.2936 17.2936 17.4821 17.4821 19.3861 19.3861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8681 0.8681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0715 0.0504 ( 1786 PWs) bands (ev): -46.3746 -46.3746 -22.1839 -22.1839 -19.7233 -19.7233 -19.6633 -19.6633 0.9721 0.9721 7.5416 7.5416 10.9743 10.9743 11.8615 11.8615 12.1289 12.1289 12.2771 12.2771 14.9063 14.9063 15.8760 15.8760 17.3085 17.3085 17.5225 17.5225 19.2218 19.2218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3778 ( 1809 PWs) bands (ev): -46.3679 -46.3679 -22.2089 -22.2089 -19.7495 -19.7495 -19.7028 -19.7028 2.1949 2.1949 7.0380 7.0380 9.9553 9.9553 11.4487 11.4487 11.9657 11.9657 12.4922 12.4922 13.2241 13.2241 15.8406 15.8406 16.3918 16.3918 17.8268 17.8268 18.8345 18.8345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.5792 ( 1815 PWs) bands (ev): -46.3616 -46.3616 -22.2296 -22.2296 -19.7771 -19.7771 -19.7278 -19.7278 3.3663 3.3663 6.7107 6.7107 9.4639 9.4639 10.9248 10.9248 11.7306 11.7306 12.2871 12.2871 12.7481 12.7481 15.7102 15.7102 16.3670 16.3670 17.7019 17.7019 18.7816 18.7816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.7807 ( 1815 PWs) bands (ev): -46.3563 -46.3563 -22.2465 -22.2465 -19.8037 -19.8037 -19.7434 -19.7434 4.6392 4.6392 6.4075 6.4075 8.8962 8.8962 10.4082 10.4082 11.5671 11.5671 12.1940 12.1940 12.8832 12.8832 14.7740 14.7740 16.3159 16.3159 17.5215 17.5215 18.2676 18.2676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.9822 ( 1813 PWs) bands (ev): -46.3538 -46.3538 -22.2538 -22.2538 -19.8159 -19.8159 -19.7492 -19.7492 5.1180 5.1180 6.7715 6.7715 8.8184 8.8184 9.3867 9.3867 11.5499 11.5499 12.3759 12.3759 12.6702 12.6702 14.5449 14.5449 16.2223 16.2223 17.8051 17.8051 18.5140 18.5140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 1.1837 ( 1818 PWs) bands (ev): -46.3554 -46.3554 -22.2494 -22.2494 -19.8084 -19.8084 -19.7457 -19.7457 4.8617 4.8617 6.4527 6.4527 8.8085 8.8085 10.1500 10.1500 11.5910 11.5910 12.1704 12.1704 12.8694 12.8694 14.6663 14.6663 16.2886 16.2886 17.6062 17.6062 18.2236 18.2236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6296 ( 1820 PWs) bands (ev): -46.3602 -46.3602 -22.2344 -22.2344 -19.7845 -19.7845 -19.7327 -19.7327 3.7000 3.7000 6.5970 6.5970 9.3152 9.3152 10.8408 10.8408 11.6656 11.6656 12.2485 12.2485 12.7876 12.7876 15.4415 15.4415 16.3738 16.3738 17.6009 17.6009 18.6101 18.6101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.4281 ( 1812 PWs) bands (ev): -46.3664 -46.3664 -22.2140 -22.2140 -19.7557 -19.7557 -19.7097 -19.7097 2.4536 2.4536 6.9956 6.9956 9.8280 9.8280 11.3304 11.3304 11.8287 11.8287 12.4874 12.4874 12.9952 12.9952 15.9952 15.9952 16.3369 16.3369 17.8885 17.8885 18.8076 18.8076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2267 ( 1799 PWs) bands (ev): -46.3716 -46.3716 -22.1957 -22.1957 -19.7350 -19.7350 -19.6831 -19.6831 1.5925 1.5925 7.0022 7.0022 10.5067 10.5067 11.6906 11.6906 12.3985 12.3985 12.5704 12.5704 13.9583 13.9583 15.3481 15.3481 16.4801 16.4801 17.6114 17.6114 19.1144 19.1144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0252 ( 1784 PWs) bands (ev): -46.3738 -46.3738 -22.1872 -22.1872 -19.7266 -19.7266 -19.6693 -19.6693 1.2462 1.2462 6.8837 6.8837 11.4604 11.4604 11.7085 11.7085 12.2961 12.2961 12.5277 12.5277 14.5887 14.5887 15.3593 15.3593 16.7123 16.7123 17.0745 17.0745 19.8135 19.8135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1763 ( 1792 PWs) bands (ev): -46.3725 -46.3725 -22.1924 -22.1924 -19.7317 -19.7317 -19.6778 -19.6778 1.4550 1.4550 6.9636 6.9636 10.7425 10.7425 11.7589 11.7589 12.4372 12.4372 12.5712 12.5712 14.1894 14.1894 15.2767 15.2767 16.5202 16.5202 17.5111 17.5111 19.2342 19.2342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3616 0.5037 ( 1812 PWs) bands (ev): -46.3639 -46.3639 -22.2234 -22.2234 -19.7862 -19.7862 -19.7008 -19.7008 3.3859 3.3859 5.9864 5.9864 9.3214 9.3214 10.9088 10.9088 12.3169 12.3169 12.5120 12.5120 13.4261 13.4261 16.0012 16.0012 16.0754 16.0754 17.9438 17.9438 18.6890 18.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3616 0.7052 ( 1813 PWs) bands (ev): -46.3594 -46.3594 -22.2375 -22.2375 -19.7996 -19.7996 -19.7237 -19.7237 4.5926 4.5926 5.4209 5.4209 9.3321 9.3321 10.6943 10.6943 11.8096 11.8096 12.7603 12.7603 13.0526 13.0526 14.6050 14.6050 16.2780 16.2780 17.5394 17.5394 18.4148 18.4148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3616 0.9066 ( 1813 PWs) bands (ev): -46.3566 -46.3566 -22.2455 -22.2455 -19.8008 -19.8008 -19.7439 -19.7439 4.6342 4.6342 6.2716 6.2716 8.9717 8.9717 10.6048 10.6048 11.5568 11.5568 12.3116 12.3116 12.7724 12.7724 14.4894 14.4894 16.1363 16.1363 17.5398 17.5398 18.5482 18.5482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3053 0.3053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3616-0.3022 ( 1811 PWs) bands (ev): -46.3686 -46.3686 -22.2079 -22.2079 -19.7612 -19.7612 -19.6873 -19.6873 2.3897 2.3897 6.4454 6.4454 9.4568 9.4568 11.6332 11.6332 12.5009 12.5009 12.6958 12.6958 13.8152 13.8152 15.4663 15.4663 16.6151 16.6151 17.7073 17.7073 18.7637 18.7637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3616-0.1007 ( 1804 PWs) bands (ev): -46.3713 -46.3713 -22.1976 -22.1976 -19.7366 -19.7366 -19.6869 -19.6869 1.8613 1.8613 6.4150 6.4150 10.6087 10.6087 11.9944 11.9944 12.2850 12.2850 12.5919 12.5919 13.9036 13.9036 15.4352 15.4352 16.2510 16.2510 17.3394 17.3394 19.4752 19.4752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6538-0.3778 ( 1810 PWs) bands (ev): -46.3623 -46.3623 -22.2293 -22.2293 -19.8018 -19.8018 -19.6983 -19.6983 4.4246 4.4246 4.9416 4.9416 9.4437 9.4437 10.5010 10.5010 12.1848 12.1848 12.5874 12.5874 13.7147 13.7147 15.7833 15.7833 16.3110 16.3110 18.1041 18.1041 18.4351 18.4351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6538-0.1763 ( 1819 PWs) bands (ev): -46.3605 -46.3605 -22.2339 -22.2339 -19.7896 -19.7896 -19.7254 -19.7254 3.7961 3.7961 6.2919 6.2919 9.3874 9.3874 10.7611 10.7611 11.9077 11.9077 12.3019 12.3019 12.8335 12.8335 15.3880 15.3880 16.3794 16.3794 17.6538 17.6538 18.4987 18.4987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6538 0.0252 ( 1818 PWs) bands (ev): -46.3599 -46.3599 -22.2350 -22.2350 -19.7766 -19.7766 -19.7428 -19.7428 3.6029 3.6029 6.9687 6.9687 9.2538 9.2538 10.7004 10.7004 11.5612 11.5612 12.2417 12.2417 12.6806 12.6806 15.5592 15.5592 16.2952 16.2952 17.6114 17.6114 19.0395 19.0395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6538 0.2267 ( 1811 PWs) bands (ev): -46.3607 -46.3607 -22.2330 -22.2330 -19.7941 -19.7941 -19.7179 -19.7179 3.9217 3.9217 5.9528 5.9528 9.4737 9.4737 10.6151 10.6151 12.0899 12.0899 12.5063 12.5063 12.8632 12.8632 15.3721 15.3721 16.3594 16.3594 17.7602 17.7602 18.4368 18.4368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6538 0.4281 ( 1814 PWs) bands (ev): -46.3629 -46.3629 -22.2276 -22.2276 -19.8019 -19.8019 -19.6934 -19.6934 4.4489 4.4489 4.8130 4.8130 9.2748 9.2748 10.6649 10.6649 12.2030 12.2030 12.5091 12.5091 13.9537 13.9537 16.1225 16.1225 16.2824 16.2824 18.1332 18.1332 18.4846 18.4846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6538-1.3852 ( 1817 PWs) bands (ev): -46.3656 -46.3656 -22.2192 -22.2192 -19.7893 -19.7893 -19.6857 -19.6857 3.4304 3.4304 5.6623 5.6623 8.7122 8.7122 11.4708 11.4708 12.3376 12.3376 12.4651 12.4651 14.2114 14.2114 15.8357 15.8357 17.3830 17.3830 17.8040 17.8040 18.7151 18.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6538-1.1837 ( 1815 PWs) bands (ev): -46.3676 -46.3676 -22.2114 -22.2114 -19.7603 -19.7603 -19.6984 -19.6984 2.7542 2.7542 6.0754 6.0754 9.3121 9.3121 11.8881 11.8881 12.2449 12.2449 12.7337 12.7337 13.6564 13.6564 15.4756 15.4756 16.3193 16.3193 17.9356 17.9356 18.9877 18.9877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6538-0.9822 ( 1817 PWs) bands (ev): -46.3683 -46.3683 -22.2088 -22.2088 -19.7393 -19.7393 -19.7143 -19.7143 2.5643 2.5643 6.0788 6.0788 10.4485 10.4485 10.9756 10.9756 12.5874 12.5874 12.7297 12.7297 13.2573 13.2573 15.4509 15.4509 15.8736 15.8736 18.0033 18.0033 19.2151 19.2151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6538-0.7807 ( 1817 PWs) bands (ev): -46.3672 -46.3672 -22.2131 -22.2131 -19.7684 -19.7684 -19.6935 -19.6935 2.8795 2.8795 6.0410 6.0410 9.0260 9.0260 11.8673 11.8673 12.3128 12.3128 12.6654 12.6654 13.8418 13.8418 15.5153 15.5153 16.6009 16.6009 17.9006 17.9006 18.8795 18.8795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6538-0.5792 ( 1808 PWs) bands (ev): -46.3648 -46.3648 -22.2214 -22.2214 -19.7943 -19.7943 -19.6857 -19.6857 3.6679 3.6679 5.4488 5.4488 8.7846 8.7846 11.2909 11.2909 12.2943 12.2943 12.4261 12.4261 14.2312 14.2312 15.9769 15.9769 17.2534 17.2534 17.9145 17.9145 18.6775 18.6775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5087-0.2518 ( 1811 PWs) bands (ev): -46.3640 -46.3640 -22.2227 -22.2227 -19.7853 -19.7853 -19.6997 -19.6997 3.0543 3.0543 6.4622 6.4622 9.7493 9.7493 10.6638 10.6638 12.0951 12.0951 12.6756 12.6756 12.9610 12.9610 16.1440 16.1440 16.3133 16.3133 18.2431 18.2431 18.5300 18.5300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5087-0.0504 ( 1815 PWs) bands (ev): -46.3641 -46.3641 -22.2210 -22.2210 -19.7528 -19.7528 -19.7312 -19.7312 2.6486 2.6486 7.5580 7.5580 9.7246 9.7246 10.4928 10.4928 11.8169 11.8169 12.4811 12.4811 12.6226 12.6226 16.2084 16.2084 16.8333 16.8333 17.8942 17.8942 18.7761 18.7761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5087 0.1511 ( 1817 PWs) bands (ev): -46.3641 -46.3641 -22.2217 -22.2217 -19.7700 -19.7700 -19.7144 -19.7144 2.7854 2.7854 7.1098 7.1098 9.6635 9.6635 10.8352 10.8352 11.7793 11.7793 12.5545 12.5545 12.7550 12.7550 16.1462 16.1462 16.5372 16.5372 18.0394 18.0394 18.6627 18.6627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5087 0.3526 ( 1809 PWs) bands (ev): -46.3639 -46.3639 -22.2239 -22.2239 -19.7967 -19.7967 -19.6892 -19.6892 3.4448 3.4448 5.7930 5.7930 9.6641 9.6641 10.5823 10.5823 12.1701 12.1701 12.5567 12.5567 13.5933 13.5933 16.2341 16.2341 16.4128 16.4128 18.2816 18.2816 18.4010 18.4010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5087 0.5541 ( 1819 PWs) bands (ev): -46.3640 -46.3640 -22.2250 -22.2250 -19.8034 -19.8034 -19.6844 -19.6844 4.4486 4.4486 4.6918 4.6918 8.8063 8.8063 11.2209 11.2209 12.1953 12.1953 12.3673 12.3673 14.2327 14.2327 16.2152 16.2152 17.1789 17.1789 18.1514 18.1514 18.4895 18.4895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5087-1.2592 ( 1819 PWs) bands (ev): -46.3640 -46.3640 -22.2240 -22.2240 -19.7872 -19.7872 -19.7018 -19.7018 3.8350 3.8350 5.5433 5.5433 8.5107 8.5107 11.6820 11.6820 12.1479 12.1479 12.5940 12.5940 13.9316 13.9316 15.7402 15.7402 16.1047 16.1047 17.5288 17.5288 18.9575 18.9575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5087-1.0578 ( 1809 PWs) bands (ev): -46.3639 -46.3639 -22.2227 -22.2227 -19.7546 -19.7546 -19.7346 -19.7346 3.4889 3.4889 5.8540 5.8540 9.6647 9.6647 10.5541 10.5541 12.5526 12.5526 12.7791 12.7791 13.3317 13.3317 15.1715 15.1715 15.5404 15.5404 17.0431 17.0431 19.8956 19.8956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5087-0.8563 ( 1813 PWs) bands (ev): -46.3639 -46.3639 -22.2232 -22.2232 -19.7721 -19.7721 -19.7171 -19.7171 3.6052 3.6052 5.7816 5.7816 8.9247 8.9247 11.3416 11.3416 12.2561 12.2561 12.7411 12.7411 13.6119 13.6119 15.4072 15.4072 15.6893 15.6893 17.2053 17.2053 19.4675 19.4675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5087-0.6548 ( 1816 PWs) bands (ev): -46.3640 -46.3640 -22.2247 -22.2247 -19.7979 -19.7979 -19.6905 -19.6905 4.1705 4.1705 5.0944 5.0944 8.5062 8.5062 11.5121 11.5121 12.2147 12.2147 12.4555 12.4555 14.1571 14.1571 16.0119 16.0119 16.7704 16.7704 17.9943 17.9943 18.6314 18.6314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5087-0.4533 ( 1813 PWs) bands (ev): -46.3639 -46.3639 -22.2247 -22.2247 -19.8029 -19.8029 -19.6839 -19.6839 3.9367 3.9367 5.1772 5.1772 9.2526 9.2526 10.8648 10.8648 12.1756 12.1756 12.4006 12.4006 14.0780 14.0780 16.2881 16.2881 16.8691 16.8691 18.1788 18.1788 18.3472 18.3472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3637-0.1259 ( 1809 PWs) bands (ev): -46.3679 -46.3679 -22.2080 -22.2080 -19.7479 -19.7479 -19.7017 -19.7017 1.9371 1.9371 7.9705 7.9705 9.6021 9.6021 11.0384 11.0384 11.8739 11.8739 12.8006 12.8006 13.1251 13.1251 15.7731 15.7731 16.7478 16.7478 18.1260 18.1260 18.3332 18.3332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3637 0.0756 ( 1807 PWs) bands (ev): -46.3681 -46.3681 -22.2070 -22.2070 -19.7397 -19.7397 -19.7079 -19.7079 1.8667 1.8667 8.1819 8.1819 9.6604 9.6604 10.7300 10.7300 12.0394 12.0394 12.6996 12.6996 13.1355 13.1355 15.7903 15.7903 17.1206 17.1206 17.9598 17.9598 18.4188 18.4188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3637 0.2770 ( 1807 PWs) bands (ev): -46.3667 -46.3667 -22.2132 -22.2132 -19.7733 -19.7733 -19.6873 -19.6873 2.3524 2.3524 7.0656 7.0656 9.7330 9.7330 11.0801 11.0801 12.0583 12.0583 12.8482 12.8482 13.2090 13.2090 15.7674 15.7674 16.1360 16.1360 18.1620 18.1620 18.5255 18.5255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3637 0.4785 ( 1811 PWs) bands (ev): -46.3642 -46.3642 -22.2229 -22.2229 -19.7970 -19.7970 -19.6859 -19.6859 3.3286 3.3286 5.8954 5.8954 9.4140 9.4140 11.0136 11.0136 12.0782 12.0782 12.5401 12.5401 13.6466 13.6466 16.2110 16.2110 16.3800 16.3800 18.1208 18.1208 18.4935 18.4935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3637 0.6800 ( 1820 PWs) bands (ev): -46.3618 -46.3618 -22.2310 -22.2310 -19.8007 -19.8007 -19.7047 -19.7047 4.5601 4.5601 5.0660 5.0660 8.6033 8.6033 11.5756 11.5756 12.0843 12.0843 12.4109 12.4109 13.4183 13.4183 16.0785 16.0785 16.1462 16.1462 17.4931 17.4931 18.5769 18.5769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3637-1.1333 ( 1818 PWs) bands (ev): -46.3601 -46.3601 -22.2353 -22.2353 -19.7852 -19.7852 -19.7346 -19.7346 4.5589 4.5589 5.4893 5.4893 8.8771 8.8771 10.9619 10.9619 12.1479 12.1479 12.5004 12.5004 13.1523 13.1523 15.1825 15.1825 15.5350 15.5350 16.5271 16.5271 19.8562 19.8562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3637-0.9318 ( 1814 PWs) bands (ev): -46.3598 -46.3598 -22.2357 -22.2357 -19.7802 -19.7802 -19.7413 -19.7413 4.5086 4.5086 5.5723 5.5723 9.1871 9.1871 10.5232 10.5232 12.2676 12.2676 12.4966 12.4966 13.1213 13.1213 15.0849 15.0849 15.3947 15.3947 16.4520 16.4520 20.2168 20.2168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3637-0.7304 ( 1825 PWs) bands (ev): -46.3614 -46.3614 -22.2325 -22.2325 -19.7983 -19.7983 -19.7117 -19.7117 4.7669 4.7669 4.9981 4.9981 8.5265 8.5265 11.6836 11.6836 12.0082 12.0082 12.3990 12.3990 13.3376 13.3376 15.8269 15.8269 16.0187 16.0187 17.1137 17.1137 18.8111 18.8111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3637-0.5289 ( 1814 PWs) bands (ev): -46.3636 -46.3636 -22.2252 -22.2252 -19.8000 -19.8000 -19.6889 -19.6889 3.6299 3.6299 5.6498 5.6498 9.1793 9.1793 11.1567 11.1567 12.0666 12.0666 12.5038 12.5038 13.6293 13.6293 16.2678 16.2678 16.4506 16.4506 18.1764 18.1764 18.5878 18.5878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3637-0.3274 ( 1808 PWs) bands (ev): -46.3661 -46.3661 -22.2155 -22.2155 -19.7807 -19.7807 -19.6849 -19.6849 2.5552 2.5552 6.7512 6.7512 9.7805 9.7805 10.9368 10.9368 12.1239 12.1239 12.7766 12.7766 13.3491 13.3491 15.8314 15.8314 16.1311 16.1311 18.1256 18.1256 18.5397 18.5397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2186-0.0000 ( 1796 PWs) bands (ev): -46.3717 -46.3717 -22.1940 -22.1940 -19.7263 -19.7263 -19.6872 -19.6872 1.2548 1.2548 9.0109 9.0109 9.1439 9.1439 11.1928 11.1928 12.0387 12.0387 12.9428 12.9428 13.6743 13.6743 15.8297 15.8297 17.6231 17.6231 18.2620 18.2620 18.4244 18.4244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2186 0.2015 ( 1792 PWs) bands (ev): -46.3701 -46.3701 -22.1997 -22.1997 -19.7434 -19.7434 -19.6841 -19.6841 1.5395 1.5395 8.3207 8.3207 9.2532 9.2532 11.7787 11.7787 11.9892 11.9892 12.6780 12.6780 13.5719 13.5719 15.6631 15.6631 16.2863 16.2863 18.2139 18.2139 18.8184 18.8184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2186 0.4030 ( 1809 PWs) bands (ev): -46.3664 -46.3664 -22.2141 -22.2141 -19.7725 -19.7725 -19.6906 -19.6906 2.3593 2.3593 7.1877 7.1877 9.6449 9.6449 11.3023 11.3023 11.7508 11.7508 12.8791 12.8791 13.1079 13.1079 15.8247 15.8247 16.2032 16.2032 18.0824 18.0824 18.5267 18.5267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2186 0.6044 ( 1820 PWs) bands (ev): -46.3617 -46.3617 -22.2305 -22.2305 -19.7940 -19.7940 -19.7109 -19.7109 3.5854 3.5854 6.3081 6.3081 9.0968 9.0968 11.3773 11.3773 11.6061 11.6061 12.5610 12.5610 12.7851 12.7851 16.3427 16.3427 16.4488 16.4488 18.1000 18.1000 18.2870 18.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2186 0.8059 ( 1823 PWs) bands (ev): -46.3578 -46.3578 -22.2426 -22.2426 -19.8013 -19.8013 -19.7356 -19.7356 4.8294 4.8294 5.7622 5.7622 8.6894 8.6894 11.3327 11.3327 11.5531 11.5531 12.2711 12.2711 12.4001 12.4001 15.9644 15.9644 16.0761 16.0761 16.6026 16.6026 19.2155 19.2155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2186-1.0074 ( 1820 PWs) bands (ev): -46.3563 -46.3563 -22.2469 -22.2469 -19.8003 -19.8003 -19.7484 -19.7484 5.3291 5.3291 5.5773 5.5773 9.3299 9.3299 10.1829 10.1829 11.3932 11.3932 12.0837 12.0837 12.6713 12.6713 15.6652 15.6652 15.7578 15.7578 16.2988 16.2988 19.8273 19.8273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1472 0.2518 ( 1799 PWs) bands (ev): -46.3694 -46.3694 -22.2032 -22.2032 -19.7517 -19.7517 -19.6848 -19.6848 1.8311 1.8311 7.4265 7.4265 9.7565 9.7565 11.3663 11.3663 12.4186 12.4186 12.7216 12.7216 13.5583 13.5583 15.4391 15.4391 16.2066 16.2066 18.3829 18.3829 18.5082 18.5082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1472 0.4533 ( 1809 PWs) bands (ev): -46.3652 -46.3652 -22.2186 -22.2186 -19.7795 -19.7795 -19.6951 -19.6951 2.7577 2.7577 6.6725 6.6725 9.8138 9.8138 10.7335 10.7335 12.1274 12.1274 12.6832 12.6832 13.1140 13.1140 16.0454 16.0454 16.2868 16.2868 18.2362 18.2362 18.4202 18.4202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1472 0.6548 ( 1817 PWs) bands (ev): -46.3605 -46.3605 -22.2342 -22.2342 -19.7973 -19.7973 -19.7173 -19.7173 4.0282 4.0282 5.9111 5.9111 9.2167 9.2167 10.8517 10.8517 12.0836 12.0836 12.4722 12.4722 12.7561 12.7561 15.6640 15.6640 16.4020 16.4020 17.7178 17.7178 18.4037 18.4037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1472 0.8563 ( 1819 PWs) bands (ev): -46.3571 -46.3571 -22.2444 -22.2444 -19.8012 -19.8012 -19.7406 -19.7406 4.9617 4.9617 5.7224 5.7224 8.9112 8.9112 11.0422 11.0422 11.3669 11.3669 12.3610 12.3610 12.6550 12.6550 14.8484 14.8484 16.0390 16.0390 17.1467 17.1467 18.9531 18.9531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1472 1.0578 ( 1816 PWs) bands (ev): -46.3563 -46.3563 -22.2465 -22.2465 -19.8005 -19.8005 -19.7472 -19.7472 4.9984 4.9984 5.9022 5.9022 9.1307 9.1307 10.4205 10.4205 11.5283 11.5283 12.2789 12.2789 12.5991 12.5991 14.7574 14.7574 15.8402 15.8402 17.1324 17.1324 19.3445 19.3445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1472-0.7555 ( 1822 PWs) bands (ev): -46.3586 -46.3586 -22.2402 -22.2402 -19.8008 -19.8008 -19.7298 -19.7298 4.6341 4.6341 5.6874 5.6874 8.9412 8.9412 11.0789 11.0789 11.7195 11.7195 12.4305 12.4305 12.7162 12.7162 15.1586 15.1586 16.2718 16.2718 17.2764 17.2764 18.5879 18.5879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1472-0.5541 ( 1812 PWs) bands (ev): -46.3627 -46.3627 -22.2268 -22.2268 -19.7902 -19.7902 -19.7052 -19.7052 3.3694 3.3694 6.2611 6.2611 9.5988 9.5988 10.6817 10.6817 12.0982 12.0982 12.6726 12.6726 12.8086 12.8086 16.0836 16.0836 16.3662 16.3662 18.2335 18.2335 18.5941 18.5941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1472-0.3526 ( 1809 PWs) bands (ev): -46.3675 -46.3675 -22.2105 -22.2105 -19.7662 -19.7662 -19.6881 -19.6881 2.2371 2.2371 7.0883 7.0883 9.7591 9.7591 11.0485 11.0485 12.2843 12.2843 12.7515 12.7515 13.3516 13.3516 15.6810 15.6810 16.1937 16.1937 18.2961 18.2961 18.4197 18.4197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1472-0.1511 ( 1792 PWs) bands (ev): -46.3707 -46.3707 -22.1978 -22.1978 -19.7382 -19.7382 -19.6851 -19.6851 1.5535 1.5535 7.6133 7.6133 9.9928 9.9928 11.5426 11.5426 12.2315 12.2315 12.6727 12.6727 13.7411 13.7411 15.4544 15.4544 16.5136 16.5136 18.1392 18.1392 18.6802 18.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1472 0.0504 ( 1793 PWs) bands (ev): -46.3715 -46.3715 -22.1949 -22.1949 -19.7293 -19.7293 -19.6870 -19.6870 1.4127 1.4127 7.6729 7.6729 10.4056 10.4056 11.2939 11.2939 12.1380 12.1380 12.6748 12.6748 13.8007 13.8007 15.5469 15.5469 17.0397 17.0397 17.6781 17.6781 19.0258 19.0258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0021 0.3778 ( 1809 PWs) bands (ev): -46.3679 -46.3679 -22.2089 -22.2089 -19.7495 -19.7495 -19.7028 -19.7028 2.1949 2.1949 7.0380 7.0380 9.9553 9.9553 11.4487 11.4487 11.9657 11.9657 12.4922 12.4922 13.2241 13.2241 15.8406 15.8406 16.3918 16.3918 17.8268 17.8268 18.8345 18.8345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0021 0.5792 ( 1815 PWs) bands (ev): -46.3616 -46.3616 -22.2296 -22.2296 -19.7771 -19.7771 -19.7278 -19.7278 3.3663 3.3663 6.7107 6.7107 9.4639 9.4639 10.9248 10.9248 11.7306 11.7306 12.2871 12.2871 12.7481 12.7481 15.7102 15.7102 16.3670 16.3670 17.7019 17.7019 18.7816 18.7816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0021 0.7807 ( 1815 PWs) bands (ev): -46.3563 -46.3563 -22.2465 -22.2465 -19.8037 -19.8037 -19.7434 -19.7434 4.6392 4.6392 6.4075 6.4075 8.8962 8.8962 10.4082 10.4082 11.5671 11.5671 12.1940 12.1940 12.8832 12.8832 14.7740 14.7740 16.3159 16.3159 17.5215 17.5215 18.2676 18.2676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0021 0.9822 ( 1813 PWs) bands (ev): -46.3538 -46.3538 -22.2538 -22.2538 -19.8159 -19.8159 -19.7492 -19.7492 5.1180 5.1180 6.7715 6.7715 8.8184 8.8184 9.3867 9.3867 11.5499 11.5499 12.3759 12.3759 12.6702 12.6702 14.5449 14.5449 16.2223 16.2223 17.8051 17.8051 18.5140 18.5140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0021 1.1837 ( 1818 PWs) bands (ev): -46.3554 -46.3554 -22.2494 -22.2494 -19.8084 -19.8084 -19.7457 -19.7457 4.8617 4.8617 6.4527 6.4527 8.8085 8.8085 10.1500 10.1500 11.5910 11.5910 12.1704 12.1704 12.8694 12.8694 14.6663 14.6663 16.2886 16.2886 17.6062 17.6062 18.2236 18.2236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0021-0.6296 ( 1820 PWs) bands (ev): -46.3602 -46.3602 -22.2344 -22.2344 -19.7845 -19.7845 -19.7327 -19.7327 3.7000 3.7000 6.5970 6.5970 9.3152 9.3152 10.8408 10.8408 11.6656 11.6656 12.2485 12.2485 12.7876 12.7876 15.4415 15.4415 16.3738 16.3738 17.6009 17.6009 18.6101 18.6101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0021-0.4281 ( 1812 PWs) bands (ev): -46.3664 -46.3664 -22.2140 -22.2140 -19.7557 -19.7557 -19.7097 -19.7097 2.4536 2.4536 6.9956 6.9956 9.8280 9.8280 11.3304 11.3304 11.8287 11.8287 12.4874 12.4874 12.9952 12.9952 15.9952 15.9952 16.3369 16.3369 17.8885 17.8885 18.8076 18.8076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0021-0.2267 ( 1799 PWs) bands (ev): -46.3716 -46.3716 -22.1957 -22.1957 -19.7350 -19.7350 -19.6831 -19.6831 1.5925 1.5925 7.0022 7.0022 10.5067 10.5067 11.6906 11.6906 12.3985 12.3985 12.5704 12.5704 13.9583 13.9583 15.3481 15.3481 16.4801 16.4801 17.6114 17.6114 19.1144 19.1144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0021-0.0252 ( 1784 PWs) bands (ev): -46.3738 -46.3738 -22.1872 -22.1872 -19.7266 -19.7266 -19.6693 -19.6693 1.2462 1.2462 6.8837 6.8837 11.4604 11.4604 11.7085 11.7085 12.2961 12.2961 12.5277 12.5277 14.5887 14.5887 15.3593 15.3593 16.7123 16.7123 17.0745 17.0745 19.8135 19.8135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0021 0.1763 ( 1792 PWs) bands (ev): -46.3725 -46.3725 -22.1924 -22.1924 -19.7317 -19.7317 -19.6778 -19.6778 1.4550 1.4550 6.9636 6.9636 10.7425 10.7425 11.7589 11.7589 12.4372 12.4372 12.5712 12.5712 14.1894 14.1894 15.2767 15.2767 16.5202 16.5202 17.5111 17.5111 19.2342 19.2342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1429 0.5037 ( 1804 PWs) bands (ev): -46.3638 -46.3638 -22.2217 -22.2217 -19.7467 -19.7467 -19.7399 -19.7399 2.9852 2.9852 6.6603 6.6603 9.8998 9.8998 10.9554 10.9554 11.8455 11.8455 12.5397 12.5397 12.6291 12.6291 15.8288 15.8288 15.9032 15.9032 17.6195 17.6195 19.2695 19.2695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1429 0.7052 ( 1812 PWs) bands (ev): -46.3575 -46.3575 -22.2424 -22.2424 -19.7914 -19.7914 -19.7463 -19.7463 4.2845 4.2845 6.5126 6.5126 9.0847 9.0847 10.6572 10.6572 11.5420 11.5420 12.3654 12.3654 12.6417 12.6417 14.6962 14.6962 15.9972 15.9972 17.5378 17.5378 19.1316 19.1316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1429 0.9066 ( 1814 PWs) bands (ev): -46.3535 -46.3535 -22.2548 -22.2548 -19.8180 -19.8180 -19.7494 -19.7494 5.1049 5.1049 7.0588 7.0588 8.6463 8.6463 9.1316 9.1316 11.7539 11.7539 12.4591 12.4591 12.6885 12.6885 14.2863 14.2863 16.2995 16.2995 18.0513 18.0513 18.6304 18.6304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1429-0.3022 ( 1804 PWs) bands (ev): -46.3704 -46.3704 -22.2005 -22.2005 -19.7337 -19.7337 -19.6981 -19.6981 1.9757 1.9757 6.4764 6.4764 10.9108 10.9108 11.4547 11.4547 12.1917 12.1917 12.4947 12.4947 13.6290 13.6290 15.7301 15.7301 16.0158 16.0158 17.5704 17.5704 19.5885 19.5885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1429-0.1007 ( 1794 PWs) bands (ev): -46.3743 -46.3743 -22.1871 -22.1871 -19.7286 -19.7286 -19.6671 -19.6671 1.4405 1.4405 6.1894 6.1894 11.6753 11.6753 12.2068 12.2068 12.5042 12.5042 12.6064 12.6064 14.7075 14.7075 15.2514 15.2514 16.1328 16.1328 16.5172 16.5172 20.1795 20.1795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2880 0.6296 ( 1816 PWs) bands (ev): -46.3601 -46.3601 -22.2349 -22.2349 -19.7849 -19.7849 -19.7338 -19.7338 4.1080 4.1080 5.9757 5.9757 9.1766 9.1766 11.0481 11.0481 11.6735 11.6735 12.6394 12.6394 12.9972 12.9972 14.7184 14.7184 15.8364 15.8364 17.2745 17.2745 19.2294 19.2294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2880 0.8311 ( 1818 PWs) bands (ev): -46.3554 -46.3554 -22.2494 -22.2494 -19.8085 -19.8085 -19.7459 -19.7459 4.9967 4.9967 6.2351 6.2351 8.8588 8.8588 10.2616 10.2616 11.5856 11.5856 12.2147 12.2147 12.7559 12.7559 14.5435 14.5435 16.1895 16.1895 17.5552 17.5552 18.4005 18.4005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2880 1.0326 ( 1814 PWs) bands (ev): -46.3538 -46.3538 -22.2538 -22.2538 -19.8159 -19.8159 -19.7489 -19.7489 4.9855 4.9855 7.1205 7.1205 8.5640 8.5640 9.3346 9.3346 11.5273 11.5273 12.2557 12.2557 12.9659 12.9659 14.6294 14.6294 16.3274 16.3274 17.9369 17.9369 18.3911 18.3911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2880 1.2341 ( 1820 PWs) bands (ev): -46.3563 -46.3563 -22.2467 -22.2467 -19.8038 -19.8038 -19.7438 -19.7438 4.9131 4.9131 5.9974 5.9974 8.9491 8.9491 10.6528 10.6528 11.4974 11.4974 12.3405 12.3405 12.7189 12.7189 14.4732 14.4732 16.0995 16.0995 17.4427 17.4427 18.6083 18.6083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5925 0.5925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2880 1.4355 ( 1815 PWs) bands (ev): -46.3616 -46.3616 -22.2302 -22.2302 -19.7778 -19.7778 -19.7291 -19.7291 3.7836 3.7836 6.0527 6.0527 9.2244 9.2244 11.0548 11.0548 11.8898 11.8898 12.6560 12.6560 13.0608 13.0608 15.0653 15.0653 15.7719 15.7719 17.2832 17.2832 19.3278 19.3278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2880-0.3778 ( 1811 PWs) bands (ev): -46.3678 -46.3678 -22.2101 -22.2101 -19.7520 -19.7520 -19.7041 -19.7041 2.6595 2.6595 6.0843 6.0843 9.6628 9.6628 11.6877 11.6877 12.3083 12.3083 12.7850 12.7850 13.4780 13.4780 15.4585 15.4585 16.0977 16.0977 17.9666 17.9666 19.0921 19.0921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2880-0.1763 ( 1808 PWs) bands (ev): -46.3726 -46.3726 -22.1942 -22.1942 -19.7362 -19.7362 -19.6787 -19.6787 1.9625 1.9625 5.7403 5.7403 10.8134 10.8134 12.3572 12.3572 12.5493 12.5493 12.8787 12.8787 14.2084 14.2084 15.1275 15.1275 16.3198 16.3198 16.7709 16.7709 19.8857 19.8857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2880 0.0252 ( 1807 PWs) bands (ev): -46.3741 -46.3741 -22.1892 -22.1892 -19.7317 -19.7317 -19.6700 -19.6700 1.7671 1.7671 5.5975 5.5975 11.5444 11.5444 12.3992 12.3992 12.6993 12.6993 12.8288 12.8288 14.5341 14.5341 15.3571 15.3571 15.6568 15.6568 16.4167 16.4167 20.2742 20.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0163 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2880 0.2267 ( 1811 PWs) bands (ev): -46.3717 -46.3717 -22.1974 -22.1974 -19.7391 -19.7391 -19.6841 -19.6841 2.0915 2.0915 5.8249 5.8249 10.4937 10.4937 12.2659 12.2659 12.4665 12.4665 12.8582 12.8582 14.0457 14.0457 15.1833 15.1833 16.2768 16.2768 17.1695 17.1695 19.7191 19.7191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2880 0.4281 ( 1810 PWs) bands (ev): -46.3663 -46.3663 -22.2150 -22.2150 -19.7576 -19.7576 -19.7111 -19.7111 2.9053 2.9053 6.1330 6.1330 9.4782 9.4782 11.4706 11.4706 12.2641 12.2641 12.7564 12.7564 13.3014 13.3014 15.5399 15.5399 15.9860 15.9860 17.8185 17.8185 19.1174 19.1174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7274-0.2518 ( 1822 PWs) bands (ev): -46.3586 -46.3586 -22.2402 -22.2402 -19.8008 -19.8008 -19.7297 -19.7297 4.6344 4.6344 5.6875 5.6875 8.9405 8.9405 11.0790 11.0790 11.7190 11.7190 12.4313 12.4313 12.7163 12.7163 15.1586 15.1586 16.2722 16.2722 17.2754 17.2754 18.5882 18.5882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7274-0.0504 ( 1818 PWs) bands (ev): -46.3564 -46.3564 -22.2460 -22.2460 -19.8004 -19.8004 -19.7458 -19.7458 4.3027 4.3027 7.1940 7.1940 8.7699 8.7699 9.7383 9.7383 11.6413 11.6413 12.1424 12.1424 12.9722 12.9722 15.5876 15.5876 16.5490 16.5490 17.5128 17.5128 18.2550 18.2550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7274 0.1511 ( 1823 PWs) bands (ev): -46.3572 -46.3572 -22.2441 -22.2441 -19.8011 -19.8011 -19.7397 -19.7397 4.4217 4.4217 6.4853 6.4853 8.9100 8.9100 10.4224 10.4224 11.6518 11.6518 12.1457 12.1457 12.8502 12.8502 15.3755 15.3755 16.4871 16.4871 17.3491 17.3491 18.2846 18.2846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7274 0.3526 ( 1818 PWs) bands (ev): -46.3605 -46.3605 -22.2346 -22.2346 -19.7978 -19.7978 -19.7181 -19.7181 4.6902 4.6902 5.1818 5.1818 8.8206 8.8206 11.2720 11.2720 11.9191 11.9191 12.6159 12.6159 13.1952 13.1952 15.1650 15.1650 16.0711 16.0711 17.2633 17.2633 18.8353 18.8353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7274 0.5541 ( 1821 PWs) bands (ev): -46.3653 -46.3653 -22.2202 -22.2202 -19.7820 -19.7820 -19.6974 -19.6974 3.5628 3.5628 5.6452 5.6452 8.4854 8.4854 11.8749 11.8749 12.2093 12.2093 12.6199 12.6199 14.0271 14.0271 15.6013 15.6013 16.4736 16.4736 17.7664 17.7664 18.9907 18.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7274-1.2592 ( 1816 PWs) bands (ev): -46.3695 -46.3695 -22.2058 -22.2058 -19.7568 -19.7568 -19.6874 -19.6874 2.7360 2.7360 5.5675 5.5675 9.2566 9.2566 12.4021 12.4021 12.5566 12.5566 12.8234 12.8234 14.1396 14.1396 15.0283 15.0283 16.9310 16.9310 17.8245 17.8245 19.3221 19.3221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7274-1.0578 ( 1809 PWs) bands (ev): -46.3716 -46.3716 -22.1981 -22.1981 -19.7373 -19.7373 -19.6883 -19.6883 2.3717 2.3717 5.3181 5.3181 10.8288 10.8288 11.6520 11.6520 12.9754 12.9754 13.1097 13.1097 13.9539 13.9539 14.9467 14.9467 15.7168 15.7168 17.8662 17.8662 20.2613 20.2613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7274-0.8563 ( 1810 PWs) bands (ev): -46.3709 -46.3709 -22.2008 -22.2008 -19.7449 -19.7449 -19.6872 -19.6872 2.4938 2.4938 5.4135 5.4135 10.0133 10.0133 12.1985 12.1985 12.7668 12.7668 13.0147 13.0147 14.0477 14.0477 14.9127 14.9127 16.2885 16.2885 17.8041 17.8041 19.7890 19.7890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7274-0.6548 ( 1817 PWs) bands (ev): -46.3675 -46.3675 -22.2126 -22.2126 -19.7699 -19.7699 -19.6907 -19.6907 3.0943 3.0943 5.6892 5.6892 8.7024 8.7024 12.2551 12.2551 12.3361 12.3361 12.7011 12.7011 14.1355 14.1355 15.2915 15.2915 16.9342 16.9342 18.1148 18.1148 19.1151 19.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7274-0.4533 ( 1823 PWs) bands (ev): -46.3629 -46.3629 -22.2278 -22.2278 -19.7916 -19.7916 -19.7069 -19.7069 4.1283 4.1283 5.4061 5.4061 8.5965 8.5965 11.5091 11.5091 12.0809 12.0809 12.5855 12.5855 13.7853 13.7853 15.6841 15.6841 15.8771 15.8771 17.3730 17.3730 18.9362 18.9362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5823-0.1259 ( 1816 PWs) bands (ev): -46.3602 -46.3602 -22.2341 -22.2341 -19.7843 -19.7843 -19.7317 -19.7317 3.4732 3.4732 7.1921 7.1921 9.1564 9.1564 10.2012 10.2012 11.9075 11.9075 12.3221 12.3221 12.7497 12.7497 16.4157 16.4157 16.8693 16.8693 17.7515 17.7515 18.2213 18.2213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5823 0.0756 ( 1820 PWs) bands (ev): -46.3600 -46.3600 -22.2345 -22.2345 -19.7796 -19.7796 -19.7378 -19.7378 3.4058 3.4058 7.5877 7.5877 9.1455 9.1455 9.7717 9.7717 11.9762 11.9762 12.3056 12.3056 12.7523 12.7523 16.5625 16.5625 17.0636 17.0636 17.6825 17.6825 18.1761 18.1761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5823 0.2770 ( 1819 PWs) bands (ev): -46.3613 -46.3613 -22.2319 -22.2319 -19.7976 -19.7976 -19.7105 -19.7105 3.8649 3.8649 5.9592 5.9592 9.0453 9.0453 11.2202 11.2202 11.9342 11.9342 12.5291 12.5291 12.7983 12.7983 16.1447 16.1447 16.3871 16.3871 17.8875 17.8875 18.3753 18.3753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5823 0.4785 ( 1820 PWs) bands (ev): -46.3637 -46.3637 -22.2259 -22.2259 -19.8010 -19.8010 -19.6900 -19.6900 4.5592 4.5592 4.7618 4.7618 8.3515 8.3515 11.7349 11.7349 12.1758 12.1758 12.3926 12.3926 14.0991 14.0991 16.0486 16.0486 16.9031 16.9031 18.1189 18.1189 18.4407 18.4408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5823 0.6800 ( 1824 PWs) bands (ev): -46.3663 -46.3663 -22.2177 -22.2177 -19.7842 -19.7842 -19.6880 -19.6880 3.6472 3.6472 5.4278 5.4278 8.0952 8.0952 12.2594 12.2594 12.3884 12.3884 12.5371 12.5371 14.3374 14.3374 15.4530 15.4530 17.5902 17.5902 18.2946 18.2946 19.1082 19.1082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5823-1.1333 ( 1806 PWs) bands (ev): -46.3677 -46.3677 -22.2109 -22.2109 -19.7538 -19.7538 -19.7049 -19.7049 3.1451 3.1451 5.3581 5.3581 9.3531 9.3531 11.5588 11.5588 12.8436 12.8436 13.0216 13.0216 13.9530 13.9530 14.8569 14.8569 15.9566 15.9566 18.3173 18.3173 19.7318 19.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5823-0.9318 ( 1809 PWs) bands (ev): -46.3680 -46.3680 -22.2101 -22.2101 -19.7466 -19.7466 -19.7106 -19.7106 3.0890 3.0890 5.3211 5.3211 9.7978 9.7978 11.1701 11.1701 12.9844 12.9844 13.1286 13.1286 13.8309 13.8309 14.7323 14.7323 15.7577 15.7577 18.2685 18.2685 19.8531 19.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5823-0.7304 ( 1820 PWs) bands (ev): -46.3668 -46.3668 -22.2156 -22.2156 -19.7773 -19.7773 -19.6906 -19.6906 3.4803 3.4803 5.4603 5.4603 8.2853 8.2853 12.2638 12.2638 12.4396 12.4396 12.6433 12.6433 14.2788 14.2788 15.2906 15.2906 17.1312 17.1312 18.3850 18.3850 19.2060 19.2060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5823-0.5289 ( 1822 PWs) bands (ev): -46.3644 -46.3644 -22.2240 -22.2240 -19.7986 -19.7986 -19.6876 -19.6876 4.3078 4.3078 4.9674 4.9674 8.1752 8.1752 11.8931 11.8931 12.2247 12.2247 12.3982 12.3982 14.2567 14.2567 15.9252 15.9252 17.3555 17.3555 18.1662 18.1662 18.5154 18.5154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5823-0.3274 ( 1819 PWs) bands (ev): -46.3618 -46.3618 -22.2307 -22.2307 -19.8003 -19.8003 -19.7041 -19.7041 4.0516 4.0516 5.5823 5.5823 8.9207 8.9207 11.3363 11.3363 12.0241 12.0241 12.4987 12.4987 13.1160 13.1160 16.1683 16.1683 16.3051 16.3051 17.9239 17.9239 18.3956 18.3956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4373-0.0000 ( 1806 PWs) bands (ev): -46.3639 -46.3639 -22.2205 -22.2205 -19.7470 -19.7470 -19.7358 -19.7358 2.5061 2.5061 8.4135 8.4135 9.4079 9.4079 9.7183 9.7183 12.1027 12.1027 12.4280 12.4280 12.8451 12.8451 16.4064 16.4064 17.7511 17.7511 17.9092 17.9092 18.0398 18.0398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4373 0.2015 ( 1818 PWs) bands (ev): -46.3641 -46.3641 -22.2219 -22.2219 -19.7777 -19.7777 -19.7062 -19.7062 2.7831 2.7831 7.0990 7.0990 9.4928 9.4928 11.1476 11.1476 11.4705 11.4705 12.7029 12.7029 12.9206 12.9206 16.2057 16.2057 16.5260 16.5260 18.1072 18.1072 18.3740 18.3740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4373 0.4030 ( 1816 PWs) bands (ev): -46.3640 -46.3640 -22.2243 -22.2243 -19.8004 -19.8004 -19.6857 -19.6857 3.5720 3.5720 5.6628 5.6628 9.0923 9.0923 11.3407 11.3407 12.0212 12.0212 12.4807 12.4807 13.7470 13.7470 16.2472 16.2472 16.4718 16.4718 18.0775 18.0775 18.6253 18.6253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4373 0.6044 ( 1822 PWs) bands (ev): -46.3641 -46.3641 -22.2251 -22.2251 -19.8016 -19.8016 -19.6870 -19.6870 4.6119 4.6119 4.6807 4.6807 8.2184 8.2184 11.9037 11.9037 12.1841 12.1841 12.3564 12.3564 14.1902 14.1902 16.0176 16.0176 17.2460 17.2460 18.3131 18.3132 18.4932 18.4932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4373 0.8059 ( 1817 PWs) bands (ev): -46.3640 -46.3640 -22.2239 -22.2239 -19.7805 -19.7805 -19.7095 -19.7095 3.9850 3.9850 5.4107 5.4107 8.3747 8.3747 11.7131 11.7131 12.4453 12.4453 12.5269 12.5269 13.9972 13.9972 15.3770 15.3770 16.3785 16.3785 16.7276 16.7276 19.3783 19.3783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4373-1.0074 ( 1820 PWs) bands (ev): -46.3640 -46.3640 -22.2230 -22.2230 -19.7481 -19.7481 -19.7424 -19.7424 3.7753 3.7753 5.4688 5.4688 9.8652 9.8652 10.1067 10.1067 12.7719 12.7719 12.8351 12.8351 13.8054 13.8054 14.8281 14.8281 15.7998 15.7998 16.3358 16.3358 20.6825 20.6825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2922 0.1259 ( 1809 PWs) bands (ev): -46.3679 -46.3679 -22.2080 -22.2080 -19.7479 -19.7479 -19.7017 -19.7017 1.9371 1.9371 7.9705 7.9705 9.6021 9.6021 11.0384 11.0384 11.8739 11.8739 12.8006 12.8006 13.1251 13.1251 15.7731 15.7731 16.7478 16.7478 18.1260 18.1260 18.3332 18.3332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2922 0.3274 ( 1808 PWs) bands (ev): -46.3661 -46.3661 -22.2155 -22.2155 -19.7807 -19.7807 -19.6849 -19.6849 2.5552 2.5552 6.7512 6.7512 9.7805 9.7805 10.9368 10.9368 12.1239 12.1239 12.7766 12.7766 13.3491 13.3491 15.8314 15.8314 16.1311 16.1311 18.1256 18.1256 18.5397 18.5397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2922 0.5289 ( 1814 PWs) bands (ev): -46.3636 -46.3636 -22.2252 -22.2252 -19.8000 -19.8000 -19.6889 -19.6889 3.6299 3.6299 5.6498 5.6498 9.1793 9.1793 11.1567 11.1567 12.0666 12.0666 12.5038 12.5038 13.6293 13.6293 16.2678 16.2678 16.4506 16.4506 18.1764 18.1764 18.5878 18.5878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2922 0.7304 ( 1825 PWs) bands (ev): -46.3614 -46.3614 -22.2325 -22.2325 -19.7983 -19.7983 -19.7117 -19.7117 4.7669 4.7669 4.9981 4.9981 8.5265 8.5265 11.6836 11.6836 12.0082 12.0082 12.3990 12.3990 13.3376 13.3376 15.8269 15.8269 16.0187 16.0187 17.1137 17.1137 18.8111 18.8111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2922 0.9318 ( 1814 PWs) bands (ev): -46.3598 -46.3598 -22.2357 -22.2357 -19.7802 -19.7802 -19.7413 -19.7413 4.5086 4.5086 5.5723 5.5723 9.1871 9.1871 10.5232 10.5232 12.2676 12.2676 12.4966 12.4966 13.1213 13.1213 15.0849 15.0849 15.3947 15.3947 16.4520 16.4520 20.2168 20.2168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2922-0.8815 ( 1818 PWs) bands (ev): -46.3601 -46.3601 -22.2353 -22.2353 -19.7852 -19.7852 -19.7346 -19.7346 4.5589 4.5589 5.4893 5.4893 8.8771 8.8771 10.9619 10.9619 12.1479 12.1479 12.5004 12.5004 13.1523 13.1523 15.1825 15.1825 15.5350 15.5350 16.5271 16.5271 19.8562 19.8562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2922-0.6800 ( 1820 PWs) bands (ev): -46.3618 -46.3618 -22.2310 -22.2310 -19.8007 -19.8007 -19.7047 -19.7047 4.5601 4.5601 5.0660 5.0660 8.6033 8.6033 11.5756 11.5756 12.0843 12.0843 12.4109 12.4109 13.4183 13.4183 16.0785 16.0785 16.1462 16.1462 17.4931 17.4931 18.5769 18.5769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2922-0.4785 ( 1811 PWs) bands (ev): -46.3642 -46.3642 -22.2229 -22.2229 -19.7970 -19.7970 -19.6859 -19.6859 3.3286 3.3286 5.8954 5.8954 9.4140 9.4140 11.0136 11.0136 12.0782 12.0782 12.5401 12.5401 13.6466 13.6466 16.2110 16.2110 16.3800 16.3800 18.1208 18.1208 18.4935 18.4935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2922-0.2770 ( 1807 PWs) bands (ev): -46.3667 -46.3667 -22.2132 -22.2132 -19.7733 -19.7733 -19.6873 -19.6873 2.3524 2.3524 7.0656 7.0656 9.7330 9.7330 11.0801 11.0801 12.0583 12.0583 12.8482 12.8482 13.2090 13.2090 15.7674 15.7674 16.1360 16.1360 18.1620 18.1620 18.5255 18.5255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2922-0.0756 ( 1807 PWs) bands (ev): -46.3681 -46.3681 -22.2070 -22.2070 -19.7397 -19.7397 -19.7079 -19.7079 1.8667 1.8667 8.1819 8.1819 9.6604 9.6604 10.7300 10.7300 12.0394 12.0394 12.6996 12.6996 13.1355 13.1355 15.7903 15.7903 17.1206 17.1206 17.9598 17.9598 18.4188 18.4188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2208 0.3778 ( 1815 PWs) bands (ev): -46.3656 -46.3656 -22.2185 -22.2185 -19.7881 -19.7881 -19.6847 -19.6847 3.0196 3.0196 6.0907 6.0907 9.7358 9.7358 10.5669 10.5669 12.3282 12.3282 12.5413 12.5413 13.8625 13.8625 15.9749 15.9749 16.5826 16.5826 18.0662 18.0662 18.4387 18.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2208 0.5792 ( 1808 PWs) bands (ev): -46.3628 -46.3628 -22.2274 -22.2274 -19.8017 -19.8017 -19.6932 -19.6932 4.1431 4.1431 5.1114 5.1114 9.6491 9.6491 10.3323 10.3323 12.2043 12.2043 12.5314 12.5314 13.8039 13.8039 16.1446 16.1446 16.3295 16.3295 18.2857 18.2857 18.4066 18.4066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2208 0.7807 ( 1822 PWs) bands (ev): -46.3609 -46.3609 -22.2334 -22.2334 -19.7946 -19.7946 -19.7187 -19.7187 4.3052 4.3052 5.5101 5.5101 9.0865 9.0865 10.9973 10.9973 11.9224 11.9224 12.6787 12.6787 13.3173 13.3173 14.8760 14.8760 16.0849 16.0849 17.4303 17.4303 18.7969 18.7969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2208 0.9822 ( 1805 PWs) bands (ev): -46.3596 -46.3596 -22.2355 -22.2355 -19.7766 -19.7766 -19.7444 -19.7444 4.0201 4.0201 6.1883 6.1883 9.4436 9.4436 10.6217 10.6217 11.8251 11.8251 12.5477 12.5477 12.8201 12.8201 14.7459 14.7459 15.6468 15.6468 17.2504 17.2504 19.7013 19.7013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2208 1.1837 ( 1818 PWs) bands (ev): -46.3604 -46.3604 -22.2343 -22.2343 -19.7900 -19.7900 -19.7263 -19.7263 4.1943 4.1943 5.7684 5.7684 9.0948 9.0948 11.1057 11.1057 11.7471 11.7471 12.6673 12.6673 13.1509 13.1509 14.7568 14.7568 15.9659 15.9659 17.3266 17.3266 18.9916 18.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2208-0.6296 ( 1810 PWs) bands (ev): -46.3623 -46.3623 -22.2293 -22.2293 -19.8018 -19.8018 -19.6983 -19.6983 4.4246 4.4246 4.9417 4.9417 9.4441 9.4441 10.5006 10.5006 12.1854 12.1854 12.5871 12.5871 13.7141 13.7141 15.7836 15.7836 16.3108 16.3108 18.1051 18.1051 18.4344 18.4344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2208-0.4281 ( 1810 PWs) bands (ev): -46.3649 -46.3649 -22.2208 -22.2208 -19.7934 -19.7934 -19.6848 -19.6848 3.2714 3.2714 5.8318 5.8318 9.8579 9.8579 10.3459 10.3459 12.2833 12.2833 12.4905 12.4905 13.9215 13.9215 16.1021 16.1021 16.6728 16.6728 18.0520 18.0520 18.4234 18.4234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2208-0.2267 ( 1812 PWs) bands (ev): -46.3672 -46.3672 -22.2120 -22.2120 -19.7665 -19.7665 -19.6921 -19.6921 2.4312 2.4312 6.7736 6.7736 9.6529 9.6529 11.1556 11.1556 12.4006 12.4006 12.5659 12.5659 13.4053 13.4053 15.7677 15.7677 16.3344 16.3344 18.0038 18.0038 18.6081 18.6081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2208-0.0252 ( 1807 PWs) bands (ev): -46.3682 -46.3682 -22.2074 -22.2074 -19.7359 -19.7359 -19.7136 -19.7136 2.0925 2.0925 7.1340 7.1340 10.4485 10.4485 11.1168 11.1168 11.9081 11.9081 12.3787 12.3787 13.1610 13.1610 15.8888 15.8888 16.4951 16.4951 17.7619 17.7619 19.0616 19.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2208 0.1763 ( 1812 PWs) bands (ev): -46.3676 -46.3676 -22.2102 -22.2102 -19.7581 -19.7581 -19.6969 -19.6969 2.2967 2.2967 6.9292 6.9292 9.7661 9.7661 11.3264 11.3264 12.2315 12.2315 12.5211 12.5211 13.2940 13.2940 15.7964 15.7964 16.3433 16.3433 17.9101 17.9101 18.7133 18.7133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0757 0.5037 ( 1812 PWs) bands (ev): -46.3639 -46.3639 -22.2234 -22.2234 -19.7862 -19.7862 -19.7008 -19.7008 3.3859 3.3859 5.9864 5.9864 9.3214 9.3214 10.9088 10.9088 12.3169 12.3169 12.5120 12.5120 13.4261 13.4261 16.0012 16.0012 16.0754 16.0754 17.9438 17.9438 18.6890 18.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0757 0.7052 ( 1813 PWs) bands (ev): -46.3594 -46.3594 -22.2375 -22.2375 -19.7996 -19.7996 -19.7237 -19.7237 4.5926 4.5926 5.4209 5.4209 9.3321 9.3321 10.6943 10.6943 11.8096 11.8096 12.7603 12.7603 13.0526 13.0526 14.6050 14.6050 16.2780 16.2780 17.5394 17.5394 18.4148 18.4148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0757 0.9066 ( 1813 PWs) bands (ev): -46.3566 -46.3566 -22.2455 -22.2455 -19.8008 -19.8008 -19.7439 -19.7439 4.6342 4.6342 6.2716 6.2716 8.9717 8.9717 10.6048 10.6048 11.5568 11.5568 12.3116 12.3116 12.7724 12.7724 14.4894 14.4894 16.1363 16.1363 17.5398 17.5398 18.5482 18.5482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3053 0.3053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0757-0.3022 ( 1811 PWs) bands (ev): -46.3686 -46.3686 -22.2079 -22.2079 -19.7612 -19.7612 -19.6873 -19.6873 2.3897 2.3897 6.4454 6.4454 9.4568 9.4568 11.6332 11.6332 12.5009 12.5009 12.6958 12.6958 13.8152 13.8152 15.4663 15.4663 16.6151 16.6151 17.7073 17.7073 18.7637 18.7637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0757-0.1007 ( 1804 PWs) bands (ev): -46.3713 -46.3713 -22.1976 -22.1976 -19.7366 -19.7366 -19.6869 -19.6869 1.8613 1.8613 6.4150 6.4150 10.6087 10.6087 11.9944 11.9944 12.2850 12.2850 12.5919 12.5919 13.9036 13.9036 15.4352 15.4352 16.2510 16.2510 17.3394 17.3394 19.4752 19.4752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0693 0.6296 ( 1816 PWs) bands (ev): -46.3601 -46.3601 -22.2349 -22.2349 -19.7849 -19.7849 -19.7338 -19.7338 4.1080 4.1080 5.9757 5.9757 9.1766 9.1766 11.0481 11.0481 11.6735 11.6735 12.6394 12.6394 12.9972 12.9972 14.7184 14.7184 15.8364 15.8364 17.2745 17.2745 19.2294 19.2294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0693 0.8311 ( 1818 PWs) bands (ev): -46.3554 -46.3554 -22.2494 -22.2494 -19.8085 -19.8085 -19.7459 -19.7459 4.9967 4.9967 6.2351 6.2351 8.8588 8.8588 10.2616 10.2616 11.5856 11.5856 12.2147 12.2147 12.7559 12.7559 14.5435 14.5435 16.1895 16.1895 17.5552 17.5552 18.4005 18.4005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0693 1.0326 ( 1814 PWs) bands (ev): -46.3538 -46.3538 -22.2538 -22.2538 -19.8159 -19.8159 -19.7489 -19.7489 4.9855 4.9855 7.1205 7.1205 8.5640 8.5640 9.3346 9.3346 11.5273 11.5273 12.2557 12.2557 12.9659 12.9659 14.6294 14.6294 16.3274 16.3274 17.9369 17.9369 18.3911 18.3911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0693 1.2341 ( 1820 PWs) bands (ev): -46.3563 -46.3563 -22.2467 -22.2467 -19.8038 -19.8038 -19.7438 -19.7438 4.9131 4.9131 5.9974 5.9974 8.9491 8.9491 10.6528 10.6528 11.4974 11.4974 12.3405 12.3405 12.7189 12.7189 14.4732 14.4732 16.0995 16.0995 17.4427 17.4427 18.6083 18.6083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5925 0.5925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0693 1.4355 ( 1815 PWs) bands (ev): -46.3616 -46.3616 -22.2302 -22.2302 -19.7778 -19.7778 -19.7291 -19.7291 3.7836 3.7836 6.0527 6.0527 9.2244 9.2244 11.0548 11.0548 11.8898 11.8898 12.6560 12.6560 13.0608 13.0608 15.0653 15.0653 15.7719 15.7719 17.2832 17.2832 19.3278 19.3278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0693-0.3778 ( 1811 PWs) bands (ev): -46.3678 -46.3678 -22.2101 -22.2101 -19.7520 -19.7520 -19.7041 -19.7041 2.6595 2.6595 6.0843 6.0843 9.6628 9.6628 11.6877 11.6877 12.3083 12.3083 12.7850 12.7850 13.4780 13.4780 15.4585 15.4585 16.0977 16.0977 17.9666 17.9666 19.0921 19.0921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0693-0.1763 ( 1808 PWs) bands (ev): -46.3726 -46.3726 -22.1942 -22.1942 -19.7362 -19.7362 -19.6787 -19.6787 1.9625 1.9625 5.7403 5.7403 10.8134 10.8134 12.3572 12.3572 12.5493 12.5493 12.8787 12.8787 14.2084 14.2084 15.1275 15.1275 16.3197 16.3197 16.7709 16.7709 19.8857 19.8857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0693 0.0252 ( 1807 PWs) bands (ev): -46.3741 -46.3741 -22.1892 -22.1892 -19.7317 -19.7317 -19.6700 -19.6700 1.7671 1.7671 5.5975 5.5975 11.5444 11.5444 12.3992 12.3992 12.6993 12.6993 12.8288 12.8288 14.5341 14.5341 15.3571 15.3571 15.6568 15.6568 16.4167 16.4167 20.2741 20.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0163 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0693 0.2267 ( 1811 PWs) bands (ev): -46.3717 -46.3717 -22.1974 -22.1974 -19.7391 -19.7391 -19.6841 -19.6841 2.0915 2.0915 5.8249 5.8249 10.4937 10.4937 12.2659 12.2659 12.4665 12.4665 12.8582 12.8582 14.0457 14.0457 15.1833 15.1833 16.2768 16.2768 17.1695 17.1695 19.7191 19.7191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0693 0.4281 ( 1810 PWs) bands (ev): -46.3663 -46.3663 -22.2150 -22.2150 -19.7576 -19.7576 -19.7111 -19.7111 2.9053 2.9053 6.1330 6.1330 9.4782 9.4782 11.4706 11.4706 12.2641 12.2641 12.7564 12.7564 13.3014 13.3014 15.5399 15.5399 15.9860 15.9860 17.8185 17.8185 19.1174 19.1174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2144 0.7555 ( 1815 PWs) bands (ev): -46.3562 -46.3562 -22.2467 -22.2467 -19.8003 -19.8003 -19.7481 -19.7481 4.9968 4.9968 5.9325 5.9325 9.1987 9.1987 10.2953 10.2953 11.5557 11.5557 12.2659 12.2659 12.5889 12.5889 14.7525 14.7525 15.8088 15.8088 17.1322 17.1322 19.4120 19.4120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2144 0.9570 ( 1824 PWs) bands (ev): -46.3533 -46.3533 -22.2561 -22.2561 -19.8207 -19.8207 -19.7497 -19.7497 5.1208 5.1208 7.4292 7.4292 8.6691 8.6691 8.9055 8.9055 10.9393 10.9393 12.0925 12.0925 13.2462 13.2462 15.1773 15.1773 16.3406 16.3406 17.7981 17.7981 18.2099 18.2099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2144 1.1585 ( 1815 PWs) bands (ev): -46.3542 -46.3542 -22.2529 -22.2529 -19.8137 -19.8137 -19.7491 -19.7491 5.1497 5.1497 6.5296 6.5296 9.0040 9.0040 9.6747 9.6747 11.0915 11.0915 12.1526 12.1526 12.8579 12.8579 15.0361 15.0361 16.1250 16.1250 17.4208 17.4208 18.6705 18.6705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2144 1.3600 ( 1810 PWs) bands (ev): -46.3589 -46.3589 -22.2382 -22.2382 -19.7814 -19.7814 -19.7464 -19.7464 4.4255 4.4255 5.8607 5.8607 9.4814 9.4814 10.2758 10.2758 12.0728 12.0728 12.4225 12.4225 12.9698 12.9698 14.6331 14.6331 15.4940 15.4940 16.9227 16.9227 20.0367 20.0367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2144 1.5615 ( 1814 PWs) bands (ev): -46.3657 -46.3657 -22.2172 -22.2172 -19.7419 -19.7419 -19.7337 -19.7337 3.1969 3.1969 5.7925 5.7925 10.2341 10.2341 10.2927 10.2927 12.7749 12.7749 12.9108 12.9108 13.2772 13.2772 15.0649 15.0649 15.7214 15.7214 17.4026 17.4026 19.7573 19.7573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2144-0.2518 ( 1811 PWs) bands (ev): -46.3718 -46.3718 -22.1977 -22.1977 -19.7362 -19.7362 -19.6886 -19.6886 2.3564 2.3564 5.3054 5.3054 11.1141 11.1141 11.3997 11.3997 13.0270 13.0270 13.1020 13.1020 13.9421 13.9421 14.9648 14.9648 15.6228 15.6228 17.8756 17.8756 20.3465 20.3465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2144-0.0504 ( 1797 PWs) bands (ev): -46.3746 -46.3746 -22.1876 -22.1876 -19.7329 -19.7329 -19.6646 -19.6646 1.9859 1.9859 4.9722 4.9722 11.6601 11.6601 12.6701 12.6701 13.0866 13.0866 13.2259 13.2259 14.7412 14.7412 15.0043 15.0043 15.2537 15.2537 16.2662 16.2662 19.7385 19.7385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2144 0.1511 ( 1810 PWs) bands (ev): -46.3738 -46.3738 -22.1911 -22.1911 -19.7341 -19.7341 -19.6730 -19.6730 2.1101 2.1101 5.0903 5.0903 11.4614 11.4614 12.1409 12.1409 13.0659 13.0659 13.1641 13.1641 14.3287 14.3287 14.9854 14.9854 15.4835 15.4835 16.9832 16.9832 20.1424 20.1424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2144 0.3526 ( 1813 PWs) bands (ev): -46.3690 -46.3690 -22.2067 -22.2067 -19.7389 -19.7389 -19.7097 -19.7097 2.7206 2.7206 5.5677 5.5677 10.6729 10.6729 10.7416 10.7416 12.9309 12.9309 13.0795 13.0795 13.5205 13.5205 14.9800 14.9800 15.7415 15.7415 18.3012 18.3012 19.4715 19.4715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2144 0.5541 ( 1804 PWs) bands (ev): -46.3621 -46.3621 -22.2280 -22.2280 -19.7586 -19.7586 -19.7441 -19.7441 3.7751 3.7751 5.8890 5.8890 9.8388 9.8388 10.1485 10.1485 12.4707 12.4707 12.6063 12.6063 13.2880 13.2880 15.1630 15.1630 15.2385 15.2385 16.8665 16.8665 20.0968 20.0968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8010-0.1259 ( 1818 PWs) bands (ev): -46.3547 -46.3547 -22.2516 -22.2516 -19.8121 -19.8121 -19.7474 -19.7474 4.9280 4.9280 6.7789 6.7789 8.8107 8.8107 9.7866 9.7866 10.9967 10.9967 12.0061 12.0061 13.0579 13.0579 15.8216 15.8216 16.3610 16.3610 17.0606 17.0606 18.5044 18.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8010 0.0756 ( 1817 PWs) bands (ev): -46.3541 -46.3541 -22.2530 -22.2530 -19.8146 -19.8146 -19.7484 -19.7484 4.8783 4.8783 7.2699 7.2699 8.7245 8.7245 9.2649 9.2649 10.9742 10.9742 11.9695 11.9695 13.2554 13.2554 15.9726 15.9726 16.4670 16.4670 17.2671 17.2671 18.1447 18.1447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8010 0.2770 ( 1824 PWs) bands (ev): -46.3575 -46.3575 -22.2434 -22.2434 -19.7982 -19.7982 -19.7416 -19.7416 5.0927 5.0927 5.5252 5.5252 8.8940 8.8940 10.9507 10.9507 11.6194 11.6194 12.2929 12.2929 12.5398 12.5398 15.2928 15.2928 15.8495 15.8495 16.6854 16.6854 19.5903 19.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8010 0.4785 ( 1818 PWs) bands (ev): -46.3632 -46.3632 -22.2258 -22.2258 -19.7714 -19.7714 -19.7248 -19.7248 3.9168 3.9168 5.5699 5.5699 8.8923 8.8923 11.0944 11.0944 12.4299 12.4299 12.6947 12.6947 13.7513 13.7513 15.2153 15.2153 15.6699 15.6699 16.6207 16.6207 19.8849 19.8849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8010 0.6800 ( 1806 PWs) bands (ev): -46.3691 -46.3691 -22.2064 -22.2064 -19.7491 -19.7491 -19.6979 -19.6979 2.9439 2.9439 5.2239 5.2239 9.6345 9.6345 11.7460 11.7460 12.9673 12.9673 13.1124 13.1124 14.0022 14.0022 14.7409 14.7409 15.9700 15.9700 18.8318 18.8318 19.6969 19.6969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8010-1.1333 ( 1809 PWs) bands (ev): -46.3733 -46.3733 -22.1931 -22.1931 -19.7372 -19.7372 -19.6750 -19.6750 2.4242 2.4242 4.7418 4.7418 10.9993 10.9993 12.2795 12.2795 13.3290 13.3290 13.4413 13.4413 14.1527 14.1527 14.4481 14.4481 15.7014 15.7014 17.7607 17.7607 19.6374 19.6374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9018 0.9018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8010-0.9318 ( 1811 PWs) bands (ev): -46.3739 -46.3739 -22.1914 -22.1914 -19.7359 -19.7359 -19.6720 -19.6720 2.3663 2.3663 4.6777 4.6777 11.2892 11.2892 12.2667 12.2667 13.3971 13.3971 13.5166 13.5166 14.1767 14.1767 14.4513 14.4513 15.4994 15.4994 17.5967 17.5967 19.5081 19.5081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8787 0.8787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8010-0.7304 ( 1809 PWs) bands (ev): -46.3705 -46.3705 -22.2022 -22.2022 -19.7452 -19.7452 -19.6910 -19.6910 2.7710 2.7710 5.0838 5.0838 9.9580 9.9580 11.9306 11.9306 13.0789 13.0789 13.1924 13.1924 14.0503 14.0503 14.6350 14.6350 15.9720 15.9720 18.7526 18.7526 20.0241 20.0241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8010-0.5289 ( 1813 PWs) bands (ev): -46.3647 -46.3647 -22.2208 -22.2208 -19.7649 -19.7649 -19.7188 -19.7188 3.6320 3.6320 5.5443 5.5443 8.9756 8.9756 11.2223 11.2223 12.5712 12.5712 12.8084 12.8084 13.8526 13.8526 15.0966 15.0966 15.8602 15.8602 17.0095 17.0095 19.8652 19.8652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8010-0.3274 ( 1821 PWs) bands (ev): -46.3588 -46.3588 -22.2396 -22.2396 -19.7919 -19.7919 -19.7384 -19.7384 4.8901 4.8901 5.4344 5.4344 8.8912 8.8912 10.9530 10.9530 11.9656 11.9656 12.4381 12.4381 12.7083 12.7083 15.1881 15.1881 15.6829 15.6829 16.5952 16.5952 19.7712 19.7712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6559-0.0000 ( 1816 PWs) bands (ev): -46.3563 -46.3563 -22.2462 -22.2462 -19.8002 -19.8002 -19.7463 -19.7463 4.1792 4.1792 8.0944 8.0944 8.6367 8.6367 8.7787 8.7787 11.7098 11.7098 12.0825 12.0825 13.1146 13.1146 16.8202 16.8202 17.0333 17.0333 17.3863 17.3863 17.6665 17.6665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6559 0.2015 ( 1818 PWs) bands (ev): -46.3578 -46.3578 -22.2423 -22.2423 -19.8011 -19.8011 -19.7350 -19.7350 4.4268 4.4268 6.3039 6.3039 8.7373 8.7373 10.7635 10.7635 11.7841 11.7841 12.2432 12.2432 12.5209 12.5209 16.2697 16.2697 16.3728 16.3728 16.8584 16.8584 18.7970 18.7970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6559 0.4030 ( 1819 PWs) bands (ev): -46.3616 -46.3616 -22.2315 -22.2315 -19.7953 -19.7953 -19.7126 -19.7126 4.7211 4.7211 5.0422 5.0422 8.3642 8.3642 11.9041 11.9041 12.1192 12.1192 12.2054 12.2054 13.4828 13.4828 15.8366 15.8366 16.1019 16.1019 16.7223 16.7223 18.9765 18.9766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6559 0.6044 ( 1812 PWs) bands (ev): -46.3663 -46.3663 -22.2166 -22.2166 -19.7768 -19.7768 -19.6941 -19.6941 3.5999 3.5999 5.3826 5.3826 8.2661 8.2661 12.1490 12.1490 12.5497 12.5497 12.6472 12.6472 14.2623 14.2623 15.2340 15.2340 16.8908 16.8908 18.2379 18.2379 19.1286 19.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6559 0.8059 ( 1813 PWs) bands (ev): -46.3702 -46.3702 -22.2036 -22.2036 -19.7517 -19.7517 -19.6875 -19.6875 2.9334 2.9334 5.0083 5.0083 9.4702 9.4702 12.2763 12.2763 12.9721 12.9721 13.1417 13.1417 14.2097 14.2097 14.6033 14.6033 16.3956 16.3956 19.2854 19.2854 19.8755 19.8756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6559-1.0074 ( 1806 PWs) bands (ev): -46.3716 -46.3716 -22.1983 -22.1983 -19.7379 -19.7379 -19.6887 -19.6887 2.7125 2.7125 4.7751 4.7751 11.0958 11.0958 11.2112 11.2112 13.5071 13.5071 13.6141 13.6141 13.9100 13.9100 14.2449 14.2449 15.4666 15.4666 19.3611 19.3611 19.5384 19.5384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5109 0.1259 ( 1816 PWs) bands (ev): -46.3602 -46.3602 -22.2341 -22.2341 -19.7843 -19.7843 -19.7317 -19.7317 3.4732 3.4732 7.1921 7.1921 9.1564 9.1564 10.2012 10.2012 11.9075 11.9075 12.3221 12.3221 12.7497 12.7497 16.4157 16.4157 16.8693 16.8693 17.7515 17.7515 18.2213 18.2213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5109 0.3274 ( 1819 PWs) bands (ev): -46.3618 -46.3618 -22.2307 -22.2307 -19.8003 -19.8003 -19.7041 -19.7041 4.0516 4.0516 5.5823 5.5823 8.9207 8.9207 11.3363 11.3363 12.0241 12.0241 12.4987 12.4987 13.1160 13.1160 16.1683 16.1683 16.3051 16.3051 17.9239 17.9239 18.3956 18.3956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5109 0.5289 ( 1822 PWs) bands (ev): -46.3644 -46.3644 -22.2240 -22.2240 -19.7986 -19.7986 -19.6876 -19.6876 4.3078 4.3078 4.9674 4.9674 8.1752 8.1752 11.8931 11.8931 12.2247 12.2247 12.3982 12.3982 14.2567 14.2567 15.9252 15.9252 17.3555 17.3555 18.1662 18.1662 18.5154 18.5154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5109 0.7304 ( 1820 PWs) bands (ev): -46.3668 -46.3668 -22.2156 -22.2156 -19.7773 -19.7773 -19.6906 -19.6906 3.4803 3.4803 5.4603 5.4603 8.2853 8.2853 12.2638 12.2638 12.4396 12.4396 12.6433 12.6433 14.2788 14.2788 15.2906 15.2906 17.1312 17.1312 18.3850 18.3850 19.2060 19.2060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5109 0.9318 ( 1809 PWs) bands (ev): -46.3680 -46.3680 -22.2101 -22.2101 -19.7466 -19.7466 -19.7106 -19.7106 3.0890 3.0890 5.3211 5.3211 9.7978 9.7978 11.1701 11.1701 12.9844 12.9844 13.1286 13.1286 13.8309 13.8309 14.7323 14.7323 15.7577 15.7577 18.2685 18.2685 19.8531 19.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5109-0.8815 ( 1806 PWs) bands (ev): -46.3677 -46.3677 -22.2109 -22.2109 -19.7538 -19.7538 -19.7049 -19.7049 3.1451 3.1451 5.3581 5.3581 9.3531 9.3531 11.5588 11.5588 12.8436 12.8436 13.0216 13.0216 13.9530 13.9530 14.8569 14.8569 15.9566 15.9566 18.3173 18.3173 19.7318 19.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5109-0.6800 ( 1824 PWs) bands (ev): -46.3663 -46.3663 -22.2177 -22.2177 -19.7842 -19.7842 -19.6880 -19.6880 3.6472 3.6472 5.4278 5.4278 8.0952 8.0952 12.2594 12.2594 12.3884 12.3884 12.5371 12.5371 14.3374 14.3374 15.4530 15.4530 17.5902 17.5902 18.2946 18.2946 19.1082 19.1082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5109-0.4785 ( 1820 PWs) bands (ev): -46.3637 -46.3637 -22.2259 -22.2259 -19.8010 -19.8010 -19.6900 -19.6900 4.5592 4.5592 4.7618 4.7618 8.3515 8.3515 11.7349 11.7349 12.1758 12.1758 12.3926 12.3926 14.0991 14.0991 16.0486 16.0486 16.9031 16.9031 18.1189 18.1189 18.4408 18.4408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5109-0.2770 ( 1819 PWs) bands (ev): -46.3613 -46.3613 -22.2319 -22.2319 -19.7976 -19.7976 -19.7105 -19.7105 3.8649 3.8649 5.9592 5.9592 9.0453 9.0453 11.2202 11.2202 11.9342 11.9342 12.5291 12.5291 12.7983 12.7983 16.1447 16.1447 16.3871 16.3871 17.8875 17.8875 18.3753 18.3753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5109-0.0756 ( 1820 PWs) bands (ev): -46.3600 -46.3600 -22.2345 -22.2345 -19.7796 -19.7796 -19.7378 -19.7378 3.4058 3.4058 7.5877 7.5877 9.1455 9.1455 9.7717 9.7717 11.9762 11.9762 12.3056 12.3056 12.7523 12.7523 16.5625 16.5625 17.0636 17.0636 17.6825 17.6825 18.1761 18.1761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3658 0.2518 ( 1811 PWs) bands (ev): -46.3640 -46.3640 -22.2227 -22.2227 -19.7853 -19.7853 -19.6997 -19.6997 3.0543 3.0543 6.4622 6.4622 9.7493 9.7493 10.6638 10.6638 12.0951 12.0951 12.6756 12.6756 12.9610 12.9610 16.1440 16.1440 16.3133 16.3133 18.2431 18.2431 18.5300 18.5300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3658 0.4533 ( 1813 PWs) bands (ev): -46.3639 -46.3639 -22.2247 -22.2247 -19.8029 -19.8029 -19.6839 -19.6839 3.9367 3.9367 5.1772 5.1772 9.2526 9.2526 10.8648 10.8648 12.1756 12.1756 12.4006 12.4006 14.0780 14.0780 16.2881 16.2881 16.8691 16.8691 18.1788 18.1788 18.3472 18.3472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3658 0.6548 ( 1816 PWs) bands (ev): -46.3640 -46.3640 -22.2247 -22.2247 -19.7979 -19.7979 -19.6905 -19.6905 4.1705 4.1705 5.0944 5.0944 8.5062 8.5062 11.5121 11.5121 12.2147 12.2147 12.4555 12.4555 14.1571 14.1571 16.0119 16.0119 16.7704 16.7704 17.9943 17.9943 18.6314 18.6315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3658 0.8563 ( 1813 PWs) bands (ev): -46.3639 -46.3639 -22.2232 -22.2232 -19.7721 -19.7721 -19.7171 -19.7171 3.6052 3.6052 5.7816 5.7816 8.9247 8.9247 11.3416 11.3416 12.2561 12.2561 12.7411 12.7411 13.6119 13.6119 15.4072 15.4072 15.6893 15.6893 17.2053 17.2053 19.4675 19.4675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3658 1.0578 ( 1809 PWs) bands (ev): -46.3639 -46.3639 -22.2227 -22.2227 -19.7546 -19.7546 -19.7346 -19.7346 3.4889 3.4889 5.8540 5.8540 9.6647 9.6647 10.5541 10.5541 12.5526 12.5526 12.7791 12.7791 13.3317 13.3317 15.1715 15.1715 15.5404 15.5404 17.0431 17.0431 19.8956 19.8956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3658-0.7555 ( 1819 PWs) bands (ev): -46.3640 -46.3640 -22.2240 -22.2240 -19.7872 -19.7872 -19.7018 -19.7018 3.8350 3.8350 5.5433 5.5433 8.5107 8.5107 11.6820 11.6820 12.1479 12.1479 12.5940 12.5940 13.9316 13.9316 15.7402 15.7402 16.1047 16.1047 17.5288 17.5288 18.9575 18.9575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3658-0.5541 ( 1819 PWs) bands (ev): -46.3640 -46.3640 -22.2250 -22.2250 -19.8034 -19.8034 -19.6844 -19.6844 4.4486 4.4486 4.6918 4.6918 8.8063 8.8063 11.2209 11.2209 12.1953 12.1953 12.3673 12.3673 14.2327 14.2327 16.2152 16.2152 17.1789 17.1789 18.1514 18.1514 18.4895 18.4895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3658-0.3526 ( 1809 PWs) bands (ev): -46.3639 -46.3639 -22.2239 -22.2239 -19.7967 -19.7967 -19.6892 -19.6892 3.4448 3.4448 5.7930 5.7930 9.6641 9.6641 10.5823 10.5823 12.1701 12.1701 12.5567 12.5567 13.5933 13.5933 16.2341 16.2341 16.4128 16.4128 18.2816 18.2816 18.4010 18.4010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3658-0.1511 ( 1817 PWs) bands (ev): -46.3641 -46.3641 -22.2217 -22.2217 -19.7700 -19.7700 -19.7144 -19.7144 2.7854 2.7854 7.1098 7.1098 9.6635 9.6635 10.8352 10.8352 11.7793 11.7793 12.5545 12.5545 12.7550 12.7550 16.1462 16.1462 16.5372 16.5372 18.0394 18.0394 18.6627 18.6627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3658 0.0504 ( 1815 PWs) bands (ev): -46.3641 -46.3641 -22.2210 -22.2210 -19.7528 -19.7528 -19.7312 -19.7312 2.6486 2.6486 7.5580 7.5580 9.7246 9.7246 10.4928 10.4928 11.8169 11.8169 12.4811 12.4811 12.6226 12.6226 16.2084 16.2084 16.8333 16.8333 17.8942 17.8942 18.7761 18.7761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2943-0.5037 ( 1820 PWs) bands (ev): -46.3640 -46.3640 -22.2250 -22.2250 -19.8040 -19.8040 -19.6834 -19.6834 4.3890 4.3890 4.6425 4.6425 9.8255 9.8255 10.1374 10.1374 12.2095 12.2095 12.3414 12.3414 14.2823 14.2823 16.3316 16.3316 17.2746 17.2746 17.8161 17.8161 18.4810 18.4810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2943-0.3022 ( 1809 PWs) bands (ev): -46.3639 -46.3639 -22.2238 -22.2238 -19.7924 -19.7924 -19.6947 -19.6947 3.5576 3.5576 5.7107 5.7107 9.3657 9.3657 10.7365 10.7365 12.3017 12.3017 12.5127 12.5127 13.7119 13.7119 16.1060 16.1060 16.2246 16.2246 18.0689 18.0689 18.5686 18.5686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2943-0.1007 ( 1814 PWs) bands (ev): -46.3640 -46.3640 -22.2221 -22.2221 -19.7625 -19.7625 -19.7242 -19.7242 3.0503 3.0503 6.5557 6.5557 9.6148 9.6148 11.2142 11.2142 11.8452 11.8452 12.5313 12.5313 12.7874 12.7874 15.7923 15.7923 15.9765 15.9765 17.6552 17.6552 19.1196 19.1196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4394-0.3778 ( 1810 PWs) bands (ev): -46.3623 -46.3623 -22.2293 -22.2293 -19.8018 -19.8018 -19.6983 -19.6983 4.4246 4.4246 4.9416 4.9416 9.4437 9.4437 10.5010 10.5010 12.1848 12.1848 12.5874 12.5874 13.7147 13.7147 15.7833 15.7833 16.3110 16.3110 18.1041 18.1041 18.4351 18.4351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4394-0.1763 ( 1819 PWs) bands (ev): -46.3605 -46.3605 -22.2339 -22.2339 -19.7896 -19.7896 -19.7254 -19.7254 3.7961 3.7961 6.2919 6.2919 9.3874 9.3874 10.7611 10.7611 11.9077 11.9077 12.3019 12.3019 12.8335 12.8335 15.3880 15.3880 16.3794 16.3794 17.6538 17.6538 18.4987 18.4987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4394 0.0252 ( 1818 PWs) bands (ev): -46.3599 -46.3599 -22.2350 -22.2350 -19.7766 -19.7766 -19.7428 -19.7428 3.6029 3.6029 6.9687 6.9687 9.2538 9.2538 10.7004 10.7004 11.5612 11.5612 12.2417 12.2417 12.6806 12.6806 15.5592 15.5592 16.2952 16.2952 17.6114 17.6114 19.0395 19.0395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4394 0.2267 ( 1811 PWs) bands (ev): -46.3607 -46.3607 -22.2330 -22.2330 -19.7941 -19.7941 -19.7179 -19.7179 3.9217 3.9217 5.9528 5.9528 9.4737 9.4737 10.6151 10.6151 12.0899 12.0899 12.5063 12.5063 12.8632 12.8632 15.3721 15.3721 16.3594 16.3594 17.7602 17.7602 18.4368 18.4368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4394 0.4281 ( 1814 PWs) bands (ev): -46.3629 -46.3629 -22.2276 -22.2276 -19.8019 -19.8019 -19.6934 -19.6934 4.4489 4.4489 4.8130 4.8130 9.2748 9.2748 10.6649 10.6649 12.2030 12.2030 12.5091 12.5091 13.9537 13.9537 16.1225 16.1225 16.2824 16.2824 18.1332 18.1332 18.4846 18.4846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4394-1.3852 ( 1817 PWs) bands (ev): -46.3656 -46.3656 -22.2192 -22.2192 -19.7893 -19.7893 -19.6857 -19.6857 3.4304 3.4304 5.6623 5.6623 8.7122 8.7122 11.4708 11.4708 12.3376 12.3376 12.4651 12.4651 14.2114 14.2114 15.8357 15.8357 17.3830 17.3830 17.8040 17.8040 18.7151 18.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4394-1.1837 ( 1815 PWs) bands (ev): -46.3676 -46.3676 -22.2114 -22.2114 -19.7603 -19.7603 -19.6984 -19.6984 2.7542 2.7542 6.0754 6.0754 9.3121 9.3121 11.8881 11.8881 12.2449 12.2449 12.7337 12.7337 13.6564 13.6564 15.4756 15.4756 16.3193 16.3193 17.9356 17.9356 18.9877 18.9877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4394-0.9822 ( 1817 PWs) bands (ev): -46.3683 -46.3683 -22.2088 -22.2088 -19.7393 -19.7393 -19.7143 -19.7143 2.5643 2.5643 6.0788 6.0788 10.4485 10.4485 10.9756 10.9756 12.5874 12.5874 12.7297 12.7297 13.2573 13.2573 15.4509 15.4509 15.8736 15.8736 18.0033 18.0033 19.2151 19.2151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4394-0.7807 ( 1817 PWs) bands (ev): -46.3672 -46.3672 -22.2131 -22.2131 -19.7684 -19.7684 -19.6935 -19.6935 2.8795 2.8795 6.0410 6.0410 9.0260 9.0260 11.8673 11.8673 12.3128 12.3128 12.6654 12.6654 13.8418 13.8418 15.5153 15.5153 16.6009 16.6009 17.9006 17.9006 18.8795 18.8795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4394-0.5792 ( 1808 PWs) bands (ev): -46.3648 -46.3648 -22.2214 -22.2214 -19.7943 -19.7943 -19.6857 -19.6857 3.6679 3.6679 5.4488 5.4488 8.7846 8.7846 11.2909 11.2909 12.2943 12.2943 12.4261 12.4261 14.2312 14.2312 15.9769 15.9769 17.2534 17.2534 17.9145 17.9145 18.6775 18.6775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5844-0.2518 ( 1822 PWs) bands (ev): -46.3586 -46.3586 -22.2402 -22.2402 -19.8008 -19.8008 -19.7297 -19.7297 4.6344 4.6344 5.6875 5.6875 8.9405 8.9405 11.0790 11.0790 11.7190 11.7190 12.4313 12.4313 12.7163 12.7163 15.1586 15.1586 16.2722 16.2722 17.2754 17.2754 18.5882 18.5882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5844-0.0504 ( 1818 PWs) bands (ev): -46.3564 -46.3564 -22.2460 -22.2460 -19.8004 -19.8004 -19.7458 -19.7458 4.3027 4.3027 7.1940 7.1940 8.7699 8.7699 9.7383 9.7383 11.6413 11.6413 12.1424 12.1424 12.9722 12.9722 15.5876 15.5876 16.5490 16.5490 17.5128 17.5128 18.2550 18.2550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5844 0.1511 ( 1823 PWs) bands (ev): -46.3572 -46.3572 -22.2441 -22.2441 -19.8011 -19.8011 -19.7397 -19.7397 4.4217 4.4217 6.4853 6.4853 8.9100 8.9100 10.4224 10.4224 11.6518 11.6518 12.1457 12.1457 12.8502 12.8502 15.3755 15.3755 16.4871 16.4871 17.3491 17.3491 18.2846 18.2846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5844 0.3526 ( 1818 PWs) bands (ev): -46.3605 -46.3605 -22.2346 -22.2346 -19.7978 -19.7978 -19.7181 -19.7181 4.6902 4.6902 5.1818 5.1818 8.8206 8.8206 11.2720 11.2720 11.9191 11.9191 12.6159 12.6159 13.1952 13.1952 15.1650 15.1650 16.0711 16.0711 17.2633 17.2633 18.8353 18.8353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5844 0.5541 ( 1821 PWs) bands (ev): -46.3653 -46.3653 -22.2202 -22.2202 -19.7820 -19.7820 -19.6974 -19.6974 3.5628 3.5628 5.6452 5.6452 8.4854 8.4854 11.8749 11.8749 12.2093 12.2093 12.6199 12.6199 14.0271 14.0271 15.6013 15.6013 16.4736 16.4736 17.7664 17.7664 18.9907 18.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5844-1.2592 ( 1816 PWs) bands (ev): -46.3695 -46.3695 -22.2058 -22.2058 -19.7568 -19.7568 -19.6874 -19.6874 2.7360 2.7360 5.5675 5.5675 9.2566 9.2566 12.4021 12.4021 12.5566 12.5566 12.8234 12.8234 14.1396 14.1396 15.0283 15.0283 16.9310 16.9310 17.8245 17.8245 19.3221 19.3221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5844-1.0578 ( 1809 PWs) bands (ev): -46.3716 -46.3716 -22.1981 -22.1981 -19.7373 -19.7373 -19.6883 -19.6883 2.3717 2.3717 5.3181 5.3181 10.8288 10.8288 11.6520 11.6520 12.9754 12.9754 13.1097 13.1097 13.9539 13.9539 14.9467 14.9467 15.7168 15.7168 17.8662 17.8662 20.2613 20.2613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5844-0.8563 ( 1810 PWs) bands (ev): -46.3709 -46.3709 -22.2008 -22.2008 -19.7449 -19.7449 -19.6872 -19.6872 2.4938 2.4938 5.4135 5.4135 10.0133 10.0133 12.1985 12.1985 12.7668 12.7668 13.0147 13.0147 14.0477 14.0477 14.9127 14.9127 16.2885 16.2885 17.8041 17.8041 19.7890 19.7890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5844-0.6548 ( 1817 PWs) bands (ev): -46.3675 -46.3675 -22.2126 -22.2126 -19.7699 -19.7699 -19.6907 -19.6907 3.0943 3.0943 5.6892 5.6892 8.7024 8.7024 12.2551 12.2551 12.3361 12.3361 12.7011 12.7011 14.1355 14.1355 15.2915 15.2915 16.9342 16.9342 18.1148 18.1148 19.1151 19.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5844-0.4533 ( 1823 PWs) bands (ev): -46.3629 -46.3629 -22.2278 -22.2278 -19.7916 -19.7916 -19.7069 -19.7069 4.1283 4.1283 5.4061 5.4061 8.5965 8.5965 11.5091 11.5091 12.0809 12.0809 12.5855 12.5855 13.7853 13.7853 15.6841 15.6841 15.8771 15.8771 17.3730 17.3730 18.9362 18.9362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7295-0.1259 ( 1818 PWs) bands (ev): -46.3547 -46.3547 -22.2516 -22.2516 -19.8121 -19.8121 -19.7474 -19.7474 4.9280 4.9280 6.7789 6.7789 8.8107 8.8107 9.7866 9.7866 10.9967 10.9967 12.0061 12.0061 13.0579 13.0579 15.8216 15.8216 16.3610 16.3610 17.0606 17.0606 18.5044 18.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7295 0.0756 ( 1817 PWs) bands (ev): -46.3541 -46.3541 -22.2530 -22.2530 -19.8146 -19.8146 -19.7484 -19.7484 4.8783 4.8783 7.2699 7.2699 8.7245 8.7245 9.2649 9.2649 10.9742 10.9742 11.9695 11.9695 13.2554 13.2554 15.9726 15.9726 16.4670 16.4670 17.2671 17.2671 18.1447 18.1447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7295 0.2770 ( 1824 PWs) bands (ev): -46.3575 -46.3575 -22.2434 -22.2434 -19.7982 -19.7982 -19.7416 -19.7416 5.0927 5.0927 5.5252 5.5252 8.8940 8.8940 10.9507 10.9507 11.6194 11.6194 12.2929 12.2929 12.5398 12.5398 15.2928 15.2928 15.8495 15.8495 16.6854 16.6854 19.5903 19.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7295 0.4785 ( 1818 PWs) bands (ev): -46.3632 -46.3632 -22.2258 -22.2258 -19.7714 -19.7714 -19.7248 -19.7248 3.9168 3.9168 5.5699 5.5699 8.8923 8.8923 11.0944 11.0944 12.4299 12.4299 12.6947 12.6947 13.7513 13.7513 15.2153 15.2153 15.6699 15.6699 16.6207 16.6207 19.8849 19.8849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7295 0.6800 ( 1806 PWs) bands (ev): -46.3691 -46.3691 -22.2064 -22.2064 -19.7491 -19.7491 -19.6979 -19.6979 2.9439 2.9439 5.2239 5.2239 9.6345 9.6345 11.7460 11.7460 12.9673 12.9673 13.1124 13.1124 14.0022 14.0022 14.7409 14.7409 15.9700 15.9700 18.8318 18.8318 19.6969 19.6969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7295-1.1333 ( 1809 PWs) bands (ev): -46.3733 -46.3733 -22.1931 -22.1931 -19.7372 -19.7372 -19.6750 -19.6750 2.4242 2.4242 4.7418 4.7418 10.9993 10.9993 12.2795 12.2795 13.3290 13.3290 13.4413 13.4413 14.1527 14.1527 14.4481 14.4481 15.7014 15.7014 17.7607 17.7607 19.6374 19.6374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9018 0.9018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7295-0.9318 ( 1811 PWs) bands (ev): -46.3739 -46.3739 -22.1914 -22.1914 -19.7359 -19.7359 -19.6720 -19.6720 2.3663 2.3663 4.6777 4.6777 11.2892 11.2892 12.2667 12.2667 13.3971 13.3971 13.5166 13.5166 14.1767 14.1767 14.4513 14.4513 15.4994 15.4994 17.5967 17.5967 19.5081 19.5081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8787 0.8787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7295-0.7304 ( 1809 PWs) bands (ev): -46.3705 -46.3705 -22.2022 -22.2022 -19.7452 -19.7452 -19.6910 -19.6910 2.7710 2.7710 5.0838 5.0838 9.9580 9.9580 11.9306 11.9306 13.0789 13.0789 13.1924 13.1924 14.0503 14.0503 14.6350 14.6350 15.9720 15.9720 18.7526 18.7526 20.0241 20.0241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7295-0.5289 ( 1813 PWs) bands (ev): -46.3647 -46.3647 -22.2208 -22.2208 -19.7649 -19.7649 -19.7188 -19.7188 3.6320 3.6320 5.5443 5.5443 8.9756 8.9756 11.2223 11.2223 12.5712 12.5712 12.8084 12.8084 13.8526 13.8526 15.0966 15.0966 15.8602 15.8602 17.0095 17.0095 19.8652 19.8652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7295-0.3274 ( 1821 PWs) bands (ev): -46.3588 -46.3588 -22.2396 -22.2396 -19.7919 -19.7919 -19.7384 -19.7384 4.8901 4.8901 5.4344 5.4344 8.8912 8.8912 10.9530 10.9530 11.9656 11.9656 12.4381 12.4381 12.7083 12.7083 15.1881 15.1881 15.6829 15.6829 16.5952 16.5952 19.7712 19.7712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2859-1.0074 ( 1802 PWs) bands (ev): -46.3528 -46.3528 -22.2564 -22.2564 -19.8215 -19.8215 -19.7496 -19.7496 5.0700 5.0700 8.0262 8.0262 8.2608 8.2608 9.0470 9.0470 10.3195 10.3195 11.8175 11.8175 13.5946 13.5946 16.3599 16.3599 16.5502 16.5502 17.2902 17.2902 17.5849 17.5849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2859-0.8059 ( 1824 PWs) bands (ev): -46.3552 -46.3552 -22.2503 -22.2503 -19.8078 -19.8078 -19.7489 -19.7489 5.2474 5.2474 6.0287 6.0287 9.2281 9.2281 10.2542 10.2542 10.7081 10.7081 11.9879 11.9879 12.8638 12.8638 15.8920 15.8920 15.9822 15.9822 16.3822 16.3822 19.3391 19.3391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2859-0.6044 ( 1824 PWs) bands (ev): -46.3607 -46.3607 -22.2336 -22.2336 -19.7705 -19.7705 -19.7462 -19.7462 4.4058 4.4058 5.5183 5.5183 9.7433 9.7433 9.8741 9.8741 12.4599 12.4599 12.5878 12.5878 13.2835 13.2835 15.1547 15.1547 15.4677 15.4677 15.9962 15.9962 20.7336 20.7336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2859-0.4030 ( 1806 PWs) bands (ev): -46.3672 -46.3672 -22.2123 -22.2123 -19.7415 -19.7415 -19.7217 -19.7217 3.2632 3.2632 5.2419 5.2419 10.1999 10.1999 10.5043 10.5043 13.0990 13.0990 13.1587 13.1587 13.8724 13.8724 14.5529 14.5529 15.6355 15.6355 17.8553 17.8553 20.5888 20.5888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2859-0.2015 ( 1810 PWs) bands (ev): -46.3728 -46.3728 -22.1948 -22.1948 -19.7368 -19.7368 -19.6802 -19.6802 2.5860 2.5860 4.6375 4.6375 11.2768 11.2768 11.6066 11.6066 13.6049 13.6049 13.7369 13.7369 13.9430 13.9430 14.1671 14.1671 15.4046 15.4046 18.8618 18.8618 19.2449 19.2449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2859-2.0148 ( 1810 PWs) bands (ev): -46.3750 -46.3750 -22.1880 -22.1880 -19.7348 -19.7348 -19.6638 -19.6638 2.3618 2.3618 4.3691 4.3691 11.6484 11.6484 12.6548 12.6548 13.8685 13.8685 13.9478 13.9478 14.0382 14.0382 14.1124 14.1124 15.0195 15.0195 17.5287 17.5287 18.6943 18.6943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.4783 ev ! total energy = -163.17196288 Ry Harris-Foulkes estimate = -163.17196288 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -41.16705011 Ry hartree contribution = 31.91134300 Ry xc contribution = -33.01175291 Ry ewald contribution = -120.90446305 Ry smearing contrib. (-TS) = -0.00003980 Ry convergence has been achieved in 7 iterations Writing output data file Ge2Mo.save init_run : 5.83s CPU 6.03s WALL ( 1 calls) electrons : 121.37s CPU 123.88s WALL ( 1 calls) Called by init_run: wfcinit : 5.44s CPU 5.56s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 102.15s CPU 104.36s WALL ( 8 calls) sum_band : 19.00s CPU 19.26s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.03s WALL ( 8 calls) newd : 0.15s CPU 0.16s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.15s WALL ( 4947 calls) cegterg : 100.16s CPU 101.88s WALL ( 2328 calls) Called by sum_band: sum_band:bec : 2.66s CPU 2.65s WALL ( 2328 calls) addusdens : 0.10s CPU 0.09s WALL ( 8 calls) Called by *egterg: h_psi : 81.57s CPU 82.92s WALL ( 8106 calls) s_psi : 1.14s CPU 1.19s WALL ( 8106 calls) g_psi : 0.06s CPU 0.07s WALL ( 5487 calls) cdiaghg : 18.38s CPU 18.76s WALL ( 7524 calls) cegterg:over : 1.46s CPU 1.46s WALL ( 5487 calls) cegterg:upda : 0.97s CPU 0.98s WALL ( 5487 calls) cegterg:last : 0.49s CPU 0.51s WALL ( 2328 calls) cdiaghg:chol : 0.97s CPU 0.99s WALL ( 7524 calls) cdiaghg:inve : 0.21s CPU 0.20s WALL ( 7524 calls) cdiaghg:para : 1.26s CPU 1.31s WALL ( 15048 calls) Called by h_psi: h_psi:vloc : 78.51s CPU 79.86s WALL ( 8106 calls) h_psi:vnl : 3.03s CPU 3.02s WALL ( 8106 calls) add_vuspsi : 1.51s CPU 1.57s WALL ( 8106 calls) General routines calbec : 1.94s CPU 1.88s WALL ( 10434 calls) fft : 0.05s CPU 0.06s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 88.82s CPU 90.28s WALL ( 871324 calls) interpolate : 0.04s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 28.00s CPU 28.23s WALL ( 871630 calls) PWSCF : 2m13.68s CPU 2m23.32s WALL This run was terminated on: 19: 4:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=