Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:10: 5 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 26 9 903 388 83 Max 47 27 10 906 406 86 Sum 1681 969 345 32541 14379 3033 bravais-lattice index = 14 lattice parameter (alat) = 8.1748 a.u. unit-cell volume = 330.5517 (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 = 47.0000 Ry charge density cutoff = 324.0000 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)= 8.174771 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.613856 celldm(5)= -0.613856 celldm(6)= 0.227712 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.227712 0.973729 0.000000 ) a(3) = ( -0.613856 -0.486864 0.621405 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.233856 0.804628 ) b(2) = ( 0.000000 1.026980 0.804628 ) b(3) = ( 0.000000 0.000000 1.609257 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 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 0.1609257), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.3218514), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.4827770), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.6437027), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -0.8046284), wk = 0.0015625 k( 7) = ( 0.0000000 0.1283725 0.1005785), wk = 0.0031250 k( 8) = ( 0.0000000 0.1283725 0.2615042), wk = 0.0031250 k( 9) = ( 0.0000000 0.1283725 0.4224299), wk = 0.0031250 k( 10) = ( 0.0000000 0.1283725 0.5833556), wk = 0.0031250 k( 11) = ( 0.0000000 0.1283725 0.7442813), wk = 0.0031250 k( 12) = ( 0.0000000 0.1283725 -0.7040498), wk = 0.0031250 k( 13) = ( 0.0000000 0.1283725 -0.5431242), wk = 0.0031250 k( 14) = ( 0.0000000 0.1283725 -0.3821985), wk = 0.0031250 k( 15) = ( 0.0000000 0.1283725 -0.2212728), wk = 0.0031250 k( 16) = ( 0.0000000 0.1283725 -0.0603471), wk = 0.0031250 k( 17) = ( 0.0000000 0.2567451 0.2011571), wk = 0.0031250 k( 18) = ( 0.0000000 0.2567451 0.3620828), wk = 0.0031250 k( 19) = ( 0.0000000 0.2567451 0.5230084), wk = 0.0031250 k( 20) = ( 0.0000000 0.2567451 0.6839341), wk = 0.0031250 k( 21) = ( 0.0000000 0.2567451 0.8448598), wk = 0.0031250 k( 22) = ( 0.0000000 0.2567451 -0.6034713), wk = 0.0031250 k( 23) = ( 0.0000000 0.2567451 -0.4425456), wk = 0.0031250 k( 24) = ( 0.0000000 0.2567451 -0.2816199), wk = 0.0031250 k( 25) = ( 0.0000000 0.2567451 -0.1206943), wk = 0.0031250 k( 26) = ( 0.0000000 0.2567451 0.0402314), wk = 0.0031250 k( 27) = ( 0.0000000 0.3851176 0.3017356), wk = 0.0031250 k( 28) = ( 0.0000000 0.3851176 0.4626613), wk = 0.0031250 k( 29) = ( 0.0000000 0.3851176 0.6235870), wk = 0.0031250 k( 30) = ( 0.0000000 0.3851176 0.7845127), wk = 0.0031250 k( 31) = ( 0.0000000 0.3851176 0.9454384), wk = 0.0031250 k( 32) = ( 0.0000000 0.3851176 -0.5028927), wk = 0.0031250 k( 33) = ( 0.0000000 0.3851176 -0.3419671), wk = 0.0031250 k( 34) = ( 0.0000000 0.3851176 -0.1810414), wk = 0.0031250 k( 35) = ( 0.0000000 0.3851176 -0.0201157), wk = 0.0031250 k( 36) = ( 0.0000000 0.3851176 0.1408100), wk = 0.0031250 k( 37) = ( 0.0000000 -0.5134901 -0.4023142), wk = 0.0031250 k( 38) = ( 0.0000000 -0.5134901 -0.2413885), wk = 0.0062500 k( 39) = ( 0.0000000 -0.5134901 -0.0804628), wk = 0.0062500 k( 40) = ( 0.1250000 -0.0292320 0.1005785), wk = 0.0031250 k( 41) = ( 0.1250000 -0.0292320 0.2615042), wk = 0.0031250 k( 42) = ( 0.1250000 -0.0292320 0.4224299), wk = 0.0031250 k( 43) = ( 0.1250000 -0.0292320 0.5833556), wk = 0.0031250 k( 44) = ( 0.1250000 -0.0292320 0.7442813), wk = 0.0031250 k( 45) = ( 0.1250000 -0.0292320 -0.7040498), wk = 0.0031250 k( 46) = ( 0.1250000 -0.0292320 -0.5431242), wk = 0.0031250 k( 47) = ( 0.1250000 -0.0292320 -0.3821985), wk = 0.0031250 k( 48) = ( 0.1250000 -0.0292320 -0.2212728), wk = 0.0031250 k( 49) = ( 0.1250000 -0.0292320 -0.0603471), wk = 0.0031250 k( 50) = ( 0.1250000 0.0991406 0.2011571), wk = 0.0031250 k( 51) = ( 0.1250000 0.0991406 0.3620828), wk = 0.0031250 k( 52) = ( 0.1250000 0.0991406 0.5230084), wk = 0.0031250 k( 53) = ( 0.1250000 0.0991406 0.6839341), wk = 0.0031250 k( 54) = ( 0.1250000 0.0991406 0.8448598), wk = 0.0031250 k( 55) = ( 0.1250000 0.0991406 -0.6034713), wk = 0.0031250 k( 56) = ( 0.1250000 0.0991406 -0.4425456), wk = 0.0031250 k( 57) = ( 0.1250000 0.0991406 -0.2816199), wk = 0.0031250 k( 58) = ( 0.1250000 0.0991406 -0.1206943), wk = 0.0031250 k( 59) = ( 0.1250000 0.0991406 0.0402314), wk = 0.0031250 k( 60) = ( 0.1250000 0.2275131 0.3017356), wk = 0.0031250 k( 61) = ( 0.1250000 0.2275131 0.4626613), wk = 0.0031250 k( 62) = ( 0.1250000 0.2275131 0.6235870), wk = 0.0031250 k( 63) = ( 0.1250000 0.2275131 0.7845127), wk = 0.0031250 k( 64) = ( 0.1250000 0.2275131 0.9454384), wk = 0.0031250 k( 65) = ( 0.1250000 0.2275131 -0.5028927), wk = 0.0031250 k( 66) = ( 0.1250000 0.2275131 -0.3419671), wk = 0.0031250 k( 67) = ( 0.1250000 0.2275131 -0.1810414), wk = 0.0031250 k( 68) = ( 0.1250000 0.2275131 -0.0201157), wk = 0.0031250 k( 69) = ( 0.1250000 0.2275131 0.1408100), wk = 0.0031250 k( 70) = ( 0.1250000 0.3558856 0.4023142), wk = 0.0062500 k( 71) = ( 0.1250000 0.3558856 0.5632399), wk = 0.0062500 k( 72) = ( 0.1250000 0.3558856 0.7241655), wk = 0.0062500 k( 73) = ( 0.1250000 0.3558856 -0.2413885), wk = 0.0062500 k( 74) = ( 0.1250000 0.3558856 -0.0804628), wk = 0.0062500 k( 75) = ( 0.1250000 -0.5427221 -0.3017356), wk = 0.0031250 k( 76) = ( 0.1250000 -0.5427221 -0.1408100), wk = 0.0031250 k( 77) = ( 0.1250000 -0.5427221 0.0201157), wk = 0.0031250 k( 78) = ( 0.1250000 -0.5427221 0.1810414), wk = 0.0031250 k( 79) = ( 0.1250000 -0.5427221 0.3419671), wk = 0.0031250 k( 80) = ( 0.1250000 -0.5427221 -1.1063640), wk = 0.0031250 k( 81) = ( 0.1250000 -0.5427221 -0.9454384), wk = 0.0031250 k( 82) = ( 0.1250000 -0.5427221 -0.7845127), wk = 0.0031250 k( 83) = ( 0.1250000 -0.5427221 -0.6235870), wk = 0.0031250 k( 84) = ( 0.1250000 -0.5427221 -0.4626613), wk = 0.0031250 k( 85) = ( 0.1250000 -0.4143496 -0.2011571), wk = 0.0031250 k( 86) = ( 0.1250000 -0.4143496 -0.0402314), wk = 0.0031250 k( 87) = ( 0.1250000 -0.4143496 0.1206943), wk = 0.0031250 k( 88) = ( 0.1250000 -0.4143496 0.2816199), wk = 0.0031250 k( 89) = ( 0.1250000 -0.4143496 0.4425456), wk = 0.0031250 k( 90) = ( 0.1250000 -0.4143496 -1.0057855), wk = 0.0031250 k( 91) = ( 0.1250000 -0.4143496 -0.8448598), wk = 0.0031250 k( 92) = ( 0.1250000 -0.4143496 -0.6839341), wk = 0.0031250 k( 93) = ( 0.1250000 -0.4143496 -0.5230084), wk = 0.0031250 k( 94) = ( 0.1250000 -0.4143496 -0.3620828), wk = 0.0031250 k( 95) = ( 0.1250000 -0.2859770 -0.1005785), wk = 0.0031250 k( 96) = ( 0.1250000 -0.2859770 0.0603471), wk = 0.0031250 k( 97) = ( 0.1250000 -0.2859770 0.2212728), wk = 0.0031250 k( 98) = ( 0.1250000 -0.2859770 0.3821985), wk = 0.0031250 k( 99) = ( 0.1250000 -0.2859770 0.5431242), wk = 0.0031250 k( 100) = ( 0.1250000 -0.2859770 -0.9052069), wk = 0.0031250 k( 101) = ( 0.1250000 -0.2859770 -0.7442813), wk = 0.0031250 k( 102) = ( 0.1250000 -0.2859770 -0.5833556), wk = 0.0031250 k( 103) = ( 0.1250000 -0.2859770 -0.4224299), wk = 0.0031250 k( 104) = ( 0.1250000 -0.2859770 -0.2615042), wk = 0.0031250 k( 105) = ( 0.1250000 -0.1576045 0.0000000), wk = 0.0031250 k( 106) = ( 0.1250000 -0.1576045 0.1609257), wk = 0.0062500 k( 107) = ( 0.1250000 -0.1576045 0.3218514), wk = 0.0062500 k( 108) = ( 0.1250000 -0.1576045 0.4827770), wk = 0.0062500 k( 109) = ( 0.1250000 -0.1576045 0.6437027), wk = 0.0062500 k( 110) = ( 0.1250000 -0.1576045 -0.8046284), wk = 0.0031250 k( 111) = ( 0.2500000 -0.0584639 0.2011571), wk = 0.0031250 k( 112) = ( 0.2500000 -0.0584639 0.3620828), wk = 0.0031250 k( 113) = ( 0.2500000 -0.0584639 0.5230084), wk = 0.0031250 k( 114) = ( 0.2500000 -0.0584639 0.6839341), wk = 0.0031250 k( 115) = ( 0.2500000 -0.0584639 0.8448598), wk = 0.0031250 k( 116) = ( 0.2500000 -0.0584639 -0.6034713), wk = 0.0031250 k( 117) = ( 0.2500000 -0.0584639 -0.4425456), wk = 0.0031250 k( 118) = ( 0.2500000 -0.0584639 -0.2816199), wk = 0.0031250 k( 119) = ( 0.2500000 -0.0584639 -0.1206943), wk = 0.0031250 k( 120) = ( 0.2500000 -0.0584639 0.0402314), wk = 0.0031250 k( 121) = ( 0.2500000 0.0699086 0.3017356), wk = 0.0031250 k( 122) = ( 0.2500000 0.0699086 0.4626613), wk = 0.0031250 k( 123) = ( 0.2500000 0.0699086 0.6235870), wk = 0.0031250 k( 124) = ( 0.2500000 0.0699086 0.7845127), wk = 0.0031250 k( 125) = ( 0.2500000 0.0699086 0.9454384), wk = 0.0031250 k( 126) = ( 0.2500000 0.0699086 -0.5028927), wk = 0.0031250 k( 127) = ( 0.2500000 0.0699086 -0.3419671), wk = 0.0031250 k( 128) = ( 0.2500000 0.0699086 -0.1810414), wk = 0.0031250 k( 129) = ( 0.2500000 0.0699086 -0.0201157), wk = 0.0031250 k( 130) = ( 0.2500000 0.0699086 0.1408100), wk = 0.0031250 k( 131) = ( 0.2500000 0.1982811 0.4023142), wk = 0.0062500 k( 132) = ( 0.2500000 0.1982811 0.5632399), wk = 0.0062500 k( 133) = ( 0.2500000 0.1982811 0.7241655), wk = 0.0062500 k( 134) = ( 0.2500000 0.1982811 -0.2413885), wk = 0.0062500 k( 135) = ( 0.2500000 0.1982811 -0.0804628), wk = 0.0062500 k( 136) = ( 0.2500000 0.3266537 0.5028927), wk = 0.0031250 k( 137) = ( 0.2500000 0.3266537 0.6638184), wk = 0.0031250 k( 138) = ( 0.2500000 0.3266537 0.8247441), wk = 0.0031250 k( 139) = ( 0.2500000 0.3266537 0.9856698), wk = 0.0031250 k( 140) = ( 0.2500000 0.3266537 1.1465954), wk = 0.0031250 k( 141) = ( 0.2500000 0.3266537 -0.3017356), wk = 0.0031250 k( 142) = ( 0.2500000 0.3266537 -0.1408100), wk = 0.0031250 k( 143) = ( 0.2500000 0.3266537 0.0201157), wk = 0.0031250 k( 144) = ( 0.2500000 0.3266537 0.1810414), wk = 0.0031250 k( 145) = ( 0.2500000 0.3266537 0.3419671), wk = 0.0031250 k( 146) = ( 0.2500000 -0.5719541 -0.2011571), wk = 0.0031250 k( 147) = ( 0.2500000 -0.5719541 -0.0402314), wk = 0.0031250 k( 148) = ( 0.2500000 -0.5719541 0.1206943), wk = 0.0031250 k( 149) = ( 0.2500000 -0.5719541 0.2816199), wk = 0.0031250 k( 150) = ( 0.2500000 -0.5719541 0.4425456), wk = 0.0031250 k( 151) = ( 0.2500000 -0.5719541 -1.0057855), wk = 0.0031250 k( 152) = ( 0.2500000 -0.5719541 -0.8448598), wk = 0.0031250 k( 153) = ( 0.2500000 -0.5719541 -0.6839341), wk = 0.0031250 k( 154) = ( 0.2500000 -0.5719541 -0.5230084), wk = 0.0031250 k( 155) = ( 0.2500000 -0.5719541 -0.3620828), wk = 0.0031250 k( 156) = ( 0.2500000 -0.4435815 -0.1005785), wk = 0.0031250 k( 157) = ( 0.2500000 -0.4435815 0.0603471), wk = 0.0031250 k( 158) = ( 0.2500000 -0.4435815 0.2212728), wk = 0.0031250 k( 159) = ( 0.2500000 -0.4435815 0.3821985), wk = 0.0031250 k( 160) = ( 0.2500000 -0.4435815 0.5431242), wk = 0.0031250 k( 161) = ( 0.2500000 -0.4435815 -0.9052069), wk = 0.0031250 k( 162) = ( 0.2500000 -0.4435815 -0.7442813), wk = 0.0031250 k( 163) = ( 0.2500000 -0.4435815 -0.5833556), wk = 0.0031250 k( 164) = ( 0.2500000 -0.4435815 -0.4224299), wk = 0.0031250 k( 165) = ( 0.2500000 -0.4435815 -0.2615042), wk = 0.0031250 k( 166) = ( 0.2500000 -0.3152090 0.0000000), wk = 0.0031250 k( 167) = ( 0.2500000 -0.3152090 0.1609257), wk = 0.0062500 k( 168) = ( 0.2500000 -0.3152090 0.3218514), wk = 0.0062500 k( 169) = ( 0.2500000 -0.3152090 0.4827770), wk = 0.0062500 k( 170) = ( 0.2500000 -0.3152090 0.6437027), wk = 0.0062500 k( 171) = ( 0.2500000 -0.3152090 -0.8046284), wk = 0.0031250 k( 172) = ( 0.2500000 -0.1868365 0.1005785), wk = 0.0031250 k( 173) = ( 0.2500000 -0.1868365 0.2615042), wk = 0.0031250 k( 174) = ( 0.2500000 -0.1868365 0.4224299), wk = 0.0031250 k( 175) = ( 0.2500000 -0.1868365 0.5833556), wk = 0.0031250 k( 176) = ( 0.2500000 -0.1868365 0.7442813), wk = 0.0031250 k( 177) = ( 0.2500000 -0.1868365 -0.7040498), wk = 0.0031250 k( 178) = ( 0.2500000 -0.1868365 -0.5431242), wk = 0.0031250 k( 179) = ( 0.2500000 -0.1868365 -0.3821985), wk = 0.0031250 k( 180) = ( 0.2500000 -0.1868365 -0.2212728), wk = 0.0031250 k( 181) = ( 0.2500000 -0.1868365 -0.0603471), wk = 0.0031250 k( 182) = ( 0.3750000 -0.0876959 0.3017356), wk = 0.0031250 k( 183) = ( 0.3750000 -0.0876959 0.4626613), wk = 0.0031250 k( 184) = ( 0.3750000 -0.0876959 0.6235870), wk = 0.0031250 k( 185) = ( 0.3750000 -0.0876959 0.7845127), wk = 0.0031250 k( 186) = ( 0.3750000 -0.0876959 0.9454384), wk = 0.0031250 k( 187) = ( 0.3750000 -0.0876959 -0.5028927), wk = 0.0031250 k( 188) = ( 0.3750000 -0.0876959 -0.3419671), wk = 0.0031250 k( 189) = ( 0.3750000 -0.0876959 -0.1810414), wk = 0.0031250 k( 190) = ( 0.3750000 -0.0876959 -0.0201157), wk = 0.0031250 k( 191) = ( 0.3750000 -0.0876959 0.1408100), wk = 0.0031250 k( 192) = ( 0.3750000 0.0406766 0.4023142), wk = 0.0062500 k( 193) = ( 0.3750000 0.0406766 0.5632399), wk = 0.0062500 k( 194) = ( 0.3750000 0.0406766 0.7241655), wk = 0.0062500 k( 195) = ( 0.3750000 0.0406766 -0.2413885), wk = 0.0062500 k( 196) = ( 0.3750000 0.0406766 -0.0804628), wk = 0.0062500 k( 197) = ( 0.3750000 0.1690492 0.5028927), wk = 0.0031250 k( 198) = ( 0.3750000 0.1690492 0.6638184), wk = 0.0031250 k( 199) = ( 0.3750000 0.1690492 0.8247441), wk = 0.0031250 k( 200) = ( 0.3750000 0.1690492 0.9856698), wk = 0.0031250 k( 201) = ( 0.3750000 0.1690492 1.1465954), wk = 0.0031250 k( 202) = ( 0.3750000 0.1690492 -0.3017356), wk = 0.0031250 k( 203) = ( 0.3750000 0.1690492 -0.1408100), wk = 0.0031250 k( 204) = ( 0.3750000 0.1690492 0.0201157), wk = 0.0031250 k( 205) = ( 0.3750000 0.1690492 0.1810414), wk = 0.0031250 k( 206) = ( 0.3750000 0.1690492 0.3419671), wk = 0.0031250 k( 207) = ( 0.3750000 0.2974217 0.6034713), wk = 0.0031250 k( 208) = ( 0.3750000 0.2974217 0.7643970), wk = 0.0031250 k( 209) = ( 0.3750000 0.2974217 0.9253226), wk = 0.0031250 k( 210) = ( 0.3750000 0.2974217 1.0862483), wk = 0.0031250 k( 211) = ( 0.3750000 0.2974217 1.2471740), wk = 0.0031250 k( 212) = ( 0.3750000 0.2974217 -0.2011571), wk = 0.0031250 k( 213) = ( 0.3750000 0.2974217 -0.0402314), wk = 0.0031250 k( 214) = ( 0.3750000 0.2974217 0.1206943), wk = 0.0031250 k( 215) = ( 0.3750000 0.2974217 0.2816199), wk = 0.0031250 k( 216) = ( 0.3750000 0.2974217 0.4425456), wk = 0.0031250 k( 217) = ( 0.3750000 -0.6011860 -0.1005785), wk = 0.0031250 k( 218) = ( 0.3750000 -0.6011860 0.0603471), wk = 0.0031250 k( 219) = ( 0.3750000 -0.6011860 0.2212728), wk = 0.0031250 k( 220) = ( 0.3750000 -0.6011860 0.3821985), wk = 0.0031250 k( 221) = ( 0.3750000 -0.6011860 0.5431242), wk = 0.0031250 k( 222) = ( 0.3750000 -0.6011860 -0.9052069), wk = 0.0031250 k( 223) = ( 0.3750000 -0.6011860 -0.7442813), wk = 0.0031250 k( 224) = ( 0.3750000 -0.6011860 -0.5833556), wk = 0.0031250 k( 225) = ( 0.3750000 -0.6011860 -0.4224299), wk = 0.0031250 k( 226) = ( 0.3750000 -0.6011860 -0.2615042), wk = 0.0031250 k( 227) = ( 0.3750000 -0.4728135 -0.0000000), wk = 0.0031250 k( 228) = ( 0.3750000 -0.4728135 0.1609257), wk = 0.0062500 k( 229) = ( 0.3750000 -0.4728135 0.3218514), wk = 0.0062500 k( 230) = ( 0.3750000 -0.4728135 0.4827770), wk = 0.0062500 k( 231) = ( 0.3750000 -0.4728135 0.6437027), wk = 0.0062500 k( 232) = ( 0.3750000 -0.4728135 -0.8046284), wk = 0.0031250 k( 233) = ( 0.3750000 -0.3444410 0.1005785), wk = 0.0031250 k( 234) = ( 0.3750000 -0.3444410 0.2615042), wk = 0.0031250 k( 235) = ( 0.3750000 -0.3444410 0.4224299), wk = 0.0031250 k( 236) = ( 0.3750000 -0.3444410 0.5833556), wk = 0.0031250 k( 237) = ( 0.3750000 -0.3444410 0.7442813), wk = 0.0031250 k( 238) = ( 0.3750000 -0.3444410 -0.7040498), wk = 0.0031250 k( 239) = ( 0.3750000 -0.3444410 -0.5431242), wk = 0.0031250 k( 240) = ( 0.3750000 -0.3444410 -0.3821985), wk = 0.0031250 k( 241) = ( 0.3750000 -0.3444410 -0.2212728), wk = 0.0031250 k( 242) = ( 0.3750000 -0.3444410 -0.0603471), wk = 0.0031250 k( 243) = ( 0.3750000 -0.2160684 0.2011571), wk = 0.0031250 k( 244) = ( 0.3750000 -0.2160684 0.3620828), wk = 0.0031250 k( 245) = ( 0.3750000 -0.2160684 0.5230084), wk = 0.0031250 k( 246) = ( 0.3750000 -0.2160684 0.6839341), wk = 0.0031250 k( 247) = ( 0.3750000 -0.2160684 0.8448598), wk = 0.0031250 k( 248) = ( 0.3750000 -0.2160684 -0.6034713), wk = 0.0031250 k( 249) = ( 0.3750000 -0.2160684 -0.4425456), wk = 0.0031250 k( 250) = ( 0.3750000 -0.2160684 -0.2816199), wk = 0.0031250 k( 251) = ( 0.3750000 -0.2160684 -0.1206943), wk = 0.0031250 k( 252) = ( 0.3750000 -0.2160684 0.0402314), wk = 0.0031250 k( 253) = ( -0.5000000 0.1169278 -0.4023142), wk = 0.0031250 k( 254) = ( -0.5000000 0.1169278 -0.2413885), wk = 0.0062500 k( 255) = ( -0.5000000 0.1169278 -0.0804628), wk = 0.0062500 k( 256) = ( -0.5000000 0.2453004 -0.3017356), wk = 0.0031250 k( 257) = ( -0.5000000 0.2453004 -0.1408100), wk = 0.0031250 k( 258) = ( -0.5000000 0.2453004 0.0201157), wk = 0.0031250 k( 259) = ( -0.5000000 0.2453004 0.1810414), wk = 0.0031250 k( 260) = ( -0.5000000 0.2453004 0.3419671), wk = 0.0031250 k( 261) = ( -0.5000000 0.2453004 -1.1063640), wk = 0.0031250 k( 262) = ( -0.5000000 0.2453004 -0.9454384), wk = 0.0031250 k( 263) = ( -0.5000000 0.2453004 -0.7845127), wk = 0.0031250 k( 264) = ( -0.5000000 0.2453004 -0.6235870), wk = 0.0031250 k( 265) = ( -0.5000000 0.2453004 -0.4626613), wk = 0.0031250 k( 266) = ( -0.5000000 0.3736729 -0.2011571), wk = 0.0031250 k( 267) = ( -0.5000000 0.3736729 -0.0402314), wk = 0.0031250 k( 268) = ( -0.5000000 0.3736729 0.1206943), wk = 0.0031250 k( 269) = ( -0.5000000 0.3736729 0.2816199), wk = 0.0031250 k( 270) = ( -0.5000000 0.3736729 0.4425456), wk = 0.0031250 k( 271) = ( -0.5000000 0.3736729 -1.0057855), wk = 0.0031250 k( 272) = ( -0.5000000 0.3736729 -0.8448598), wk = 0.0031250 k( 273) = ( -0.5000000 0.3736729 -0.6839341), wk = 0.0031250 k( 274) = ( -0.5000000 0.3736729 -0.5230084), wk = 0.0031250 k( 275) = ( -0.5000000 0.3736729 -0.3620828), wk = 0.0031250 k( 276) = ( -0.5000000 0.5020455 -0.1005785), wk = 0.0031250 k( 277) = ( -0.5000000 0.5020455 0.0603471), wk = 0.0031250 k( 278) = ( -0.5000000 0.5020455 0.2212728), wk = 0.0031250 k( 279) = ( -0.5000000 0.5020455 0.3821985), wk = 0.0031250 k( 280) = ( -0.5000000 0.5020455 0.5431242), wk = 0.0031250 k( 281) = ( -0.5000000 0.5020455 -0.9052069), wk = 0.0031250 k( 282) = ( -0.5000000 0.5020455 -0.7442813), wk = 0.0031250 k( 283) = ( -0.5000000 0.5020455 -0.5833556), wk = 0.0031250 k( 284) = ( -0.5000000 0.5020455 -0.4224299), wk = 0.0031250 k( 285) = ( -0.5000000 0.5020455 -0.2615042), wk = 0.0031250 k( 286) = ( -0.5000000 -0.3965623 -0.8046284), wk = 0.0015625 k( 287) = ( -0.5000000 -0.3965623 -0.6437027), wk = 0.0031250 k( 288) = ( -0.5000000 -0.3965623 -0.4827770), wk = 0.0031250 k( 289) = ( -0.5000000 -0.3965623 -0.3218514), wk = 0.0031250 k( 290) = ( -0.5000000 -0.3965623 -0.1609257), wk = 0.0031250 k( 291) = ( -0.5000000 -0.3965623 -1.6092568), 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: 32541 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 14379 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 104, 30) NL pseudopotentials 0.05 Mb ( 52, 63) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 904) G-vector shells 0.00 Mb ( 393) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 104, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 63, 2, 30) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 21.98296, renormalised to 22.00000 Starting wfc are 26 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 4.3 secs per-process dynamical memory: 35.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 18.8 secs total energy = -127.49283738 Ry Harris-Foulkes estimate = -127.80630807 Ry estimated scf accuracy < 0.46138418 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 4.2 total cpu time spent up to now is 32.0 secs total energy = -127.58304318 Ry Harris-Foulkes estimate = -127.88342417 Ry estimated scf accuracy < 0.64804297 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 3.6 total cpu time spent up to now is 42.4 secs total energy = -127.70853788 Ry Harris-Foulkes estimate = -127.70924532 Ry estimated scf accuracy < 0.00499666 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-05, avg # of iterations = 6.2 total cpu time spent up to now is 60.2 secs total energy = -127.72811251 Ry Harris-Foulkes estimate = -127.73204549 Ry estimated scf accuracy < 0.01009190 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-05, avg # of iterations = 3.4 total cpu time spent up to now is 70.5 secs total energy = -127.72896328 Ry Harris-Foulkes estimate = -127.72922788 Ry estimated scf accuracy < 0.00056473 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 4.7 total cpu time spent up to now is 84.9 secs total energy = -127.72936170 Ry Harris-Foulkes estimate = -127.72940450 Ry estimated scf accuracy < 0.00011433 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-07, avg # of iterations = 1.9 total cpu time spent up to now is 93.0 secs total energy = -127.72936290 Ry Harris-Foulkes estimate = -127.72937247 Ry estimated scf accuracy < 0.00002118 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-08, avg # of iterations = 3.8 total cpu time spent up to now is 104.6 secs total energy = -127.72937592 Ry Harris-Foulkes estimate = -127.72937703 Ry estimated scf accuracy < 0.00000400 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 1.8 total cpu time spent up to now is 112.5 secs total energy = -127.72937559 Ry Harris-Foulkes estimate = -127.72937618 Ry estimated scf accuracy < 0.00000148 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-09, avg # of iterations = 2.8 total cpu time spent up to now is 122.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1797 PWs) bands (ev): -17.4020 -17.4020 -11.8145 -11.8145 -5.5113 -5.5113 -3.5310 -3.5310 -1.4937 -1.4937 -1.4932 -1.4932 2.5634 2.5634 5.2935 5.2935 5.4243 5.4243 7.6720 7.6720 7.6975 7.6975 12.2229 12.2230 13.5774 13.5774 14.0360 14.0360 16.1894 16.1894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1609 ( 1771 PWs) bands (ev): -17.3599 -17.3599 -11.8750 -11.8750 -5.5457 -5.5457 -3.5328 -3.5328 -1.5554 -1.5554 -1.4420 -1.4420 2.6129 2.6129 4.9135 4.9135 5.3808 5.3808 7.5637 7.5637 7.8949 7.8949 12.6768 12.6768 13.9997 13.9997 14.1134 14.1134 16.1651 16.1651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3219 ( 1787 PWs) bands (ev): -17.2530 -17.2530 -11.9986 -11.9986 -5.6466 -5.6466 -3.5885 -3.5885 -1.7121 -1.7121 -1.4427 -1.4427 2.7494 2.7494 4.3588 4.3588 5.4425 5.4425 7.2650 7.2650 8.3548 8.3548 13.9060 13.9060 13.9563 13.9563 14.9674 14.9674 15.6671 15.6672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4828 ( 1803 PWs) bands (ev): -17.1296 -17.1296 -12.0808 -12.0808 -5.7882 -5.7882 -3.7599 -3.7599 -2.0611 -2.0611 -1.5492 -1.5492 2.9363 2.9363 4.5539 4.5539 5.5638 5.5638 6.9246 6.9246 8.6734 8.6734 13.8391 13.8391 15.3854 15.3854 15.5469 15.5469 15.7186 15.7187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6437 ( 1793 PWs) bands (ev): -17.0391 -17.0391 -12.0853 -12.0853 -5.9128 -5.9128 -4.0155 -4.0155 -2.5173 -2.5173 -1.5378 -1.5378 3.0932 3.0932 5.2438 5.2438 5.7032 5.7032 6.6692 6.6692 8.6745 8.6745 13.7720 13.7720 15.2732 15.2732 15.6277 15.6277 16.3840 16.3840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.8046 ( 1780 PWs) bands (ev): -17.0073 -17.0073 -12.0706 -12.0706 -5.9624 -5.9624 -4.1536 -4.1536 -2.6963 -2.6963 -1.5119 -1.5119 3.1535 3.1535 5.5682 5.5682 5.8191 5.8191 6.5758 6.5758 8.6142 8.6142 13.7479 13.7479 15.2423 15.2423 15.4781 15.4781 16.8469 16.8469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1284 0.1006 ( 1775 PWs) bands (ev): -17.3620 -17.3620 -11.8730 -11.8730 -5.5355 -5.5355 -3.5573 -3.5573 -1.5735 -1.5735 -1.4947 -1.4947 2.7662 2.7662 5.1079 5.1079 5.2235 5.2235 7.7511 7.7511 7.8002 7.8002 12.5109 12.5109 13.6350 13.6350 14.1124 14.1124 16.0854 16.0854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1284 0.2615 ( 1781 PWs) bands (ev): -17.2796 -17.2796 -11.9831 -11.9831 -5.6053 -5.6053 -3.5729 -3.5729 -1.6652 -1.6652 -1.4533 -1.4533 2.8642 2.8642 4.4979 4.4979 5.2090 5.2090 7.5451 7.5451 8.1773 8.1773 13.4226 13.4226 13.5966 13.5966 14.9929 14.9929 15.4856 15.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1284 0.4224 ( 1791 PWs) bands (ev): -17.1639 -17.1639 -12.0860 -12.0860 -5.7283 -5.7283 -3.6785 -3.6785 -1.8665 -1.8665 -1.5769 -1.5769 3.0253 3.0253 4.3626 4.3626 5.3086 5.3086 7.2295 7.2295 8.5754 8.5754 13.5344 13.5344 14.7876 14.7876 15.1907 15.1907 15.6807 15.6807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1284 0.5834 ( 1802 PWs) bands (ev): -17.0653 -17.0653 -12.1111 -12.1111 -5.8606 -5.8606 -3.8962 -3.8962 -2.3045 -2.3045 -1.6260 -1.6260 3.1886 3.1886 4.9526 4.9526 5.4493 5.4493 6.9525 6.9525 8.6562 8.6562 13.5025 13.5025 15.1219 15.1219 15.7608 15.7608 16.1483 16.1483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1284 0.7443 ( 1798 PWs) bands (ev): -17.0154 -17.0154 -12.0904 -12.0904 -5.9407 -5.9407 -4.0979 -4.0979 -2.6025 -2.6025 -1.5955 -1.5955 3.2814 3.2814 5.4315 5.4315 5.6617 5.6617 6.8054 6.8054 8.5670 8.5670 13.4931 13.4931 15.1639 15.1639 15.7102 15.7102 16.4206 16.4206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1284-0.7040 ( 1801 PWs) bands (ev): -17.0226 -17.0226 -12.0953 -12.0953 -5.9284 -5.9284 -4.0630 -4.0630 -2.5583 -2.5583 -1.6021 -1.6021 3.2674 3.2674 5.3796 5.3796 5.5969 5.5969 6.8271 6.8271 8.5861 8.5861 13.4943 13.4943 15.1612 15.1612 15.7569 15.7569 16.3475 16.3475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1284-0.5431 ( 1802 PWs) bands (ev): -17.0861 -17.0861 -12.1120 -12.1120 -5.8301 -5.8301 -3.8347 -3.8347 -2.1902 -2.1902 -1.6283 -1.6283 3.1522 3.1522 4.7717 4.7717 5.4124 5.4124 7.0122 7.0122 8.6654 8.6654 13.5074 13.5074 15.0900 15.0900 15.7007 15.7007 16.0311 16.0311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1284-0.3822 ( 1791 PWs) bands (ev): -17.1931 -17.1931 -12.0664 -12.0664 -5.6943 -5.6943 -3.6408 -3.6408 -1.7952 -1.7952 -1.5362 -1.5362 2.9815 2.9815 4.3136 4.3136 5.2781 5.2781 7.3095 7.3095 8.4993 8.4993 13.5480 13.5480 14.4589 14.4589 15.1548 15.1548 15.6156 15.6156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1284-0.2213 ( 1782 PWs) bands (ev): -17.3053 -17.3053 -11.9519 -11.9519 -5.5820 -5.5820 -3.5631 -3.5631 -1.6332 -1.6332 -1.4559 -1.4559 2.8326 2.8326 4.6495 4.6495 5.1951 5.1951 7.6149 7.6149 8.0610 8.0610 13.1311 13.1311 13.6101 13.6101 14.7768 14.7768 15.6056 15.6056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1284-0.0603 ( 1774 PWs) bands (ev): -17.3722 -17.3722 -11.8575 -11.8575 -5.5279 -5.5279 -3.5586 -3.5586 -1.5720 -1.5720 -1.4976 -1.4976 2.7547 2.7547 5.1384 5.1384 5.3099 5.3099 7.7185 7.7185 7.8079 7.8079 12.4029 12.4029 13.6339 13.6339 13.9662 13.9662 16.2445 16.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2567 0.2012 ( 1793 PWs) bands (ev): -17.2617 -17.2617 -12.0184 -12.0184 -5.5943 -5.5943 -3.6211 -3.6211 -1.7457 -1.7457 -1.4869 -1.4869 3.2472 3.2472 4.6853 4.6853 4.7972 4.7972 7.9612 7.9612 8.0776 8.0776 12.9223 12.9223 13.2496 13.2496 15.0616 15.0616 15.6220 15.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2567 0.3621 ( 1794 PWs) bands (ev): -17.1734 -17.1734 -12.1243 -12.1243 -5.6728 -5.6728 -3.6486 -3.6486 -1.8157 -1.8157 -1.5278 -1.5278 3.3560 3.3560 4.2685 4.2685 4.8045 4.8045 7.7786 7.7786 8.4367 8.4367 12.8643 12.8643 14.1691 14.1691 14.8497 14.8497 16.0509 16.0509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2567 0.5230 ( 1805 PWs) bands (ev): -17.0891 -17.0891 -12.1635 -12.1635 -5.7846 -5.7846 -3.7731 -3.7731 -2.0038 -2.0038 -1.7515 -1.7515 3.4874 3.4874 4.6139 4.6139 4.9284 4.9284 7.5382 7.5382 8.5730 8.5730 12.8678 12.8678 14.5826 14.5826 15.5691 15.5691 15.8774 15.8774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2567 0.6839 ( 1810 PWs) bands (ev): -17.0392 -17.0392 -12.1371 -12.1371 -5.8772 -5.8772 -3.9626 -3.9626 -2.3512 -2.3512 -1.7636 -1.7636 3.5807 3.5807 5.0125 5.0125 5.3622 5.3622 7.3737 7.3737 8.4513 8.4513 12.9124 12.9124 14.8867 14.8867 15.7847 15.7847 16.3364 16.3365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2567 0.8449 ( 1804 PWs) bands (ev): -17.0294 -17.0294 -12.1245 -12.1245 -5.8989 -5.8989 -4.0212 -4.0212 -2.4334 -2.4334 -1.7550 -1.7550 3.6013 3.6013 5.0453 5.0453 5.5670 5.5670 7.3383 7.3383 8.4039 8.4039 12.9243 12.9243 14.9560 14.9560 15.8393 15.8393 16.1289 16.1289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2567-0.6035 ( 1800 PWs) bands (ev): -17.0591 -17.0591 -12.1541 -12.1541 -5.8371 -5.8371 -3.8691 -3.8691 -2.1953 -2.1953 -1.7707 -1.7707 3.5416 3.5416 4.9197 4.9197 5.0572 5.0572 7.4420 7.4420 8.5227 8.5227 12.8911 12.8911 14.7486 14.7486 15.7334 15.7334 16.1721 16.1721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2567-0.4425 ( 1800 PWs) bands (ev): -17.1282 -17.1282 -12.1550 -12.1550 -5.7272 -5.7272 -3.6972 -3.6972 -1.8730 -1.8730 -1.6534 -1.6534 3.4229 3.4229 4.3462 4.3462 4.8588 4.8588 7.6541 7.6541 8.5523 8.5523 12.8553 12.8553 14.4304 14.4304 15.1298 15.1298 15.9187 15.9187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2567-0.2816 ( 1799 PWs) bands (ev): -17.2198 -17.2198 -12.0753 -12.0753 -5.6274 -5.6274 -3.6252 -3.6252 -1.7736 -1.7736 -1.4754 -1.4754 3.2958 3.2958 4.4144 4.4144 4.7702 4.7702 7.8969 7.8969 8.2490 8.2490 12.8911 12.8911 13.7070 13.7070 14.9046 14.9046 16.0547 16.0547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2567-0.1207 ( 1784 PWs) bands (ev): -17.2933 -17.2933 -11.9684 -11.9684 -5.5738 -5.5738 -3.6280 -3.6280 -1.7443 -1.7443 -1.5074 -1.5074 3.2128 3.2128 4.7258 4.7258 5.1044 5.1044 7.8340 7.8340 8.1061 8.1061 12.9060 12.9060 12.9483 12.9483 14.8257 14.8257 15.6287 15.6287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2567 0.0402 ( 1784 PWs) bands (ev): -17.3104 -17.3104 -11.9392 -11.9392 -5.5642 -5.5642 -3.6356 -3.6356 -1.7570 -1.7570 -1.5128 -1.5128 3.1949 3.1949 4.7282 4.7282 5.3351 5.3351 7.7394 7.7394 8.1438 8.1438 12.7280 12.7280 12.9600 12.9600 14.5086 14.5086 15.9389 15.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3851 0.3017 ( 1811 PWs) bands (ev): -17.1555 -17.1555 -12.1704 -12.1704 -5.6531 -5.6531 -3.6850 -3.6850 -1.8948 -1.8948 -1.4650 -1.4650 3.7329 3.7329 4.2965 4.2965 4.4169 4.4169 8.2430 8.2430 8.3782 8.3782 12.2790 12.2790 13.9105 13.9105 14.7026 14.7026 16.2075 16.2075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3851 0.4627 ( 1803 PWs) bands (ev): -17.1045 -17.1045 -12.2145 -12.2145 -5.7101 -5.7101 -3.7167 -3.7167 -1.9393 -1.9393 -1.5857 -1.5857 3.8062 3.8062 4.3075 4.3075 4.4332 4.4332 8.1558 8.1558 8.4947 8.4947 12.2622 12.2622 14.0778 14.0778 15.0788 15.0788 15.9917 15.9917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3851 0.6236 ( 1798 PWs) bands (ev): -17.0759 -17.0759 -12.1808 -12.1808 -5.7841 -5.7841 -3.8267 -3.8267 -2.0818 -2.0818 -1.8048 -1.8048 3.8639 3.8639 4.5204 4.5204 5.0022 5.0022 8.0377 8.0377 8.3327 8.3327 12.3393 12.3393 14.4124 14.4124 15.2829 15.2829 15.9596 15.9596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3851 0.7845 ( 1796 PWs) bands (ev): -17.0679 -17.0679 -12.1427 -12.1427 -5.8238 -5.8238 -3.9208 -3.9208 -2.2319 -2.2319 -1.8298 -1.8298 3.8890 3.8890 4.5846 4.5846 5.5003 5.5003 7.9840 7.9840 8.1896 8.1896 12.3872 12.3872 14.7563 14.7563 15.0798 15.0798 16.1791 16.1791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3851 0.9454 ( 1800 PWs) bands (ev): -17.0724 -17.0724 -12.1677 -12.1677 -5.7992 -5.7992 -3.8591 -3.8591 -2.1360 -2.1360 -1.8200 -1.8200 3.8737 3.8737 4.5444 4.5444 5.1817 5.1817 8.0167 8.0167 8.2807 8.2807 12.3576 12.3576 14.5140 14.5140 15.2472 15.2472 16.0140 16.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3851-0.5029 ( 1807 PWs) bands (ev): -17.0949 -17.0949 -12.2119 -12.2119 -5.7289 -5.7289 -3.7375 -3.7375 -1.9587 -1.9587 -1.6561 -1.6561 3.8230 3.8230 4.4100 4.4100 4.4852 4.4852 8.1229 8.1229 8.4751 8.4751 12.2772 12.2772 14.1401 14.1401 15.1782 15.1782 15.9473 15.9473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3851-0.3420 ( 1805 PWs) bands (ev): -17.1415 -17.1415 -12.1891 -12.1891 -5.6637 -5.6637 -3.6861 -3.6861 -1.9020 -1.9020 -1.4633 -1.4633 3.7504 3.7504 4.2351 4.2351 4.3911 4.3911 8.2435 8.2435 8.4198 8.4198 12.2638 12.2638 13.9661 13.9661 14.7542 14.7542 16.1632 16.1632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3851-0.1810 ( 1798 PWs) bands (ev): -17.1954 -17.1954 -12.1001 -12.1001 -5.6361 -5.6361 -3.7023 -3.7023 -1.9038 -1.9038 -1.5315 -1.5315 3.6909 3.6909 4.3542 4.3542 4.8629 4.8629 8.0287 8.0287 8.4050 8.4050 12.3379 12.3379 13.5957 13.5957 14.8428 14.8428 16.0727 16.0727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3851-0.0201 ( 1792 PWs) bands (ev): -17.2234 -17.2234 -12.0390 -12.0390 -5.6328 -5.6328 -3.7328 -3.7328 -1.9534 -1.9534 -1.5751 -1.5751 3.6653 3.6653 4.3769 4.3769 5.3787 5.3787 7.8224 7.8224 8.4515 8.4515 12.3818 12.3818 13.3206 13.3206 14.8890 14.8890 15.7526 15.7526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3851 0.1408 ( 1793 PWs) bands (ev): -17.2061 -17.2061 -12.0779 -12.0779 -5.6342 -5.6342 -3.7120 -3.7120 -1.9176 -1.9176 -1.5511 -1.5511 3.6809 3.6809 4.3619 4.3619 5.0433 5.0433 7.9515 7.9515 8.4226 8.4226 12.3548 12.3548 13.4905 13.4905 14.9176 14.9176 15.8781 15.8781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5135-0.4023 ( 1802 PWs) bands (ev): -17.1096 -17.1096 -12.2355 -12.2355 -5.6775 -5.6775 -3.7114 -3.7114 -1.9513 -1.9513 -1.4520 -1.4520 3.9550 3.9550 4.1289 4.1289 4.2666 4.2666 8.3895 8.3895 8.5114 8.5114 12.0089 12.0089 13.8814 13.8814 14.9062 14.9062 16.0921 16.0921 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 = 0.0000-0.5135-0.2414 ( 1802 PWs) bands (ev): -17.1186 -17.1186 -12.1945 -12.1945 -5.6949 -5.6949 -3.7431 -3.7431 -1.9826 -1.9826 -1.5879 -1.5879 3.9450 3.9450 4.2328 4.2328 4.6352 4.6352 8.2600 8.2600 8.4566 8.4566 12.0710 12.0710 14.0124 14.0124 14.8332 14.8332 16.0155 16.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5135-0.0805 ( 1800 PWs) bands (ev): -17.1331 -17.1331 -12.1271 -12.1271 -5.7223 -5.7223 -3.8117 -3.8117 -2.0806 -2.0806 -1.7043 -1.7043 3.9400 3.9400 4.3020 4.3020 5.3168 5.3168 8.0176 8.0176 8.4371 8.4371 12.1478 12.1478 14.1251 14.1251 14.7892 14.7892 15.9124 15.9124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0292 0.1006 ( 1775 PWs) bands (ev): -17.3620 -17.3620 -11.8730 -11.8730 -5.5355 -5.5355 -3.5573 -3.5573 -1.5735 -1.5735 -1.4947 -1.4947 2.7662 2.7662 5.1079 5.1079 5.2235 5.2235 7.7511 7.7511 7.8002 7.8002 12.5109 12.5109 13.6350 13.6350 14.1124 14.1124 16.0854 16.0854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0292 0.2615 ( 1781 PWs) bands (ev): -17.2796 -17.2796 -11.9831 -11.9831 -5.6053 -5.6053 -3.5729 -3.5729 -1.6652 -1.6652 -1.4533 -1.4533 2.8642 2.8642 4.4979 4.4979 5.2090 5.2090 7.5451 7.5451 8.1773 8.1773 13.4226 13.4226 13.5966 13.5966 14.9929 14.9929 15.4856 15.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0292 0.4224 ( 1791 PWs) bands (ev): -17.1639 -17.1639 -12.0860 -12.0860 -5.7283 -5.7283 -3.6785 -3.6785 -1.8665 -1.8665 -1.5769 -1.5769 3.0253 3.0253 4.3626 4.3626 5.3086 5.3086 7.2295 7.2295 8.5754 8.5754 13.5344 13.5344 14.7876 14.7876 15.1907 15.1907 15.6807 15.6807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0292 0.5834 ( 1802 PWs) bands (ev): -17.0653 -17.0653 -12.1111 -12.1111 -5.8606 -5.8606 -3.8962 -3.8962 -2.3045 -2.3045 -1.6260 -1.6260 3.1886 3.1886 4.9526 4.9526 5.4493 5.4493 6.9525 6.9525 8.6562 8.6562 13.5025 13.5025 15.1219 15.1219 15.7608 15.7608 16.1483 16.1483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0292 0.7443 ( 1798 PWs) bands (ev): -17.0154 -17.0154 -12.0904 -12.0904 -5.9407 -5.9407 -4.0979 -4.0979 -2.6025 -2.6025 -1.5955 -1.5955 3.2814 3.2814 5.4315 5.4315 5.6617 5.6617 6.8054 6.8054 8.5670 8.5670 13.4931 13.4931 15.1639 15.1639 15.7102 15.7102 16.4206 16.4206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0292-0.7040 ( 1801 PWs) bands (ev): -17.0226 -17.0226 -12.0953 -12.0953 -5.9284 -5.9284 -4.0630 -4.0630 -2.5583 -2.5583 -1.6021 -1.6021 3.2674 3.2674 5.3796 5.3796 5.5969 5.5969 6.8271 6.8271 8.5861 8.5861 13.4943 13.4943 15.1612 15.1612 15.7569 15.7569 16.3475 16.3475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0292-0.5431 ( 1802 PWs) bands (ev): -17.0861 -17.0861 -12.1120 -12.1120 -5.8301 -5.8301 -3.8347 -3.8347 -2.1902 -2.1902 -1.6283 -1.6283 3.1522 3.1522 4.7717 4.7717 5.4124 5.4124 7.0122 7.0122 8.6654 8.6654 13.5074 13.5074 15.0900 15.0900 15.7007 15.7007 16.0311 16.0311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0292-0.3822 ( 1791 PWs) bands (ev): -17.1931 -17.1931 -12.0664 -12.0664 -5.6943 -5.6943 -3.6408 -3.6408 -1.7952 -1.7952 -1.5362 -1.5362 2.9815 2.9815 4.3136 4.3136 5.2781 5.2781 7.3095 7.3095 8.4993 8.4993 13.5480 13.5480 14.4589 14.4589 15.1548 15.1548 15.6156 15.6156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0292-0.2213 ( 1782 PWs) bands (ev): -17.3053 -17.3053 -11.9519 -11.9519 -5.5820 -5.5820 -3.5631 -3.5631 -1.6332 -1.6332 -1.4559 -1.4559 2.8326 2.8326 4.6495 4.6495 5.1951 5.1951 7.6149 7.6149 8.0610 8.0610 13.1311 13.1311 13.6101 13.6101 14.7768 14.7768 15.6056 15.6056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0292-0.0603 ( 1774 PWs) bands (ev): -17.3722 -17.3722 -11.8575 -11.8575 -5.5279 -5.5279 -3.5586 -3.5586 -1.5720 -1.5720 -1.4976 -1.4976 2.7547 2.7547 5.1384 5.1384 5.3099 5.3099 7.7185 7.7185 7.8079 7.8079 12.4029 12.4029 13.6339 13.6339 13.9662 13.9662 16.2445 16.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0991 0.2012 ( 1779 PWs) bands (ev): -17.3126 -17.3126 -11.9353 -11.9353 -5.5630 -5.5630 -3.6368 -3.6368 -1.7594 -1.7594 -1.5129 -1.5129 3.1927 3.1927 4.7285 4.7285 5.3672 5.3672 7.7270 7.7270 8.1489 8.1489 12.7053 12.7053 12.9616 12.9616 14.4629 14.4629 16.0535 16.0535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0991 0.3621 ( 1785 PWs) bands (ev): -17.2031 -17.2031 -12.0531 -12.0531 -5.6174 -5.6174 -3.7218 -3.7218 -1.9031 -1.9031 -1.6083 -1.6083 3.3064 3.3064 4.3118 4.3118 5.4343 5.4343 7.4463 7.4463 8.4936 8.4936 12.9324 12.9324 14.1190 14.1190 15.0180 15.0180 15.6833 15.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0991 0.5230 ( 1799 PWs) bands (ev): -17.0926 -17.0926 -12.1093 -12.1093 -5.7057 -5.7057 -3.9040 -3.9040 -2.2022 -2.2022 -1.8277 -1.8277 3.4436 3.4436 4.6906 4.6906 5.5472 5.5472 7.1620 7.1620 8.5644 8.5644 12.9516 12.9516 15.2130 15.2130 15.3037 15.3037 15.9901 15.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0991 0.6839 ( 1798 PWs) bands (ev): -17.0222 -17.0222 -12.0967 -12.0967 -5.7842 -5.7842 -4.1253 -4.1253 -2.6060 -2.6060 -1.8364 -1.8364 3.5422 3.5422 5.3621 5.3621 5.6762 5.6762 6.9767 6.9767 8.4048 8.4048 12.9975 12.9975 15.2657 15.2657 15.5633 15.5633 15.8930 15.8930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0991 0.8449 ( 1793 PWs) bands (ev): -17.0077 -17.0077 -12.0873 -12.0873 -5.8031 -5.8031 -4.1893 -4.1893 -2.6992 -2.6992 -1.8272 -1.8272 3.5640 3.5640 5.5099 5.5099 5.7527 5.7527 6.9380 6.9380 8.3506 8.3506 13.0095 13.0095 15.2531 15.2531 15.5098 15.5098 15.9698 15.9698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0991-0.6035 ( 1799 PWs) bands (ev): -17.0508 -17.0508 -12.1078 -12.1078 -5.7498 -5.7498 -4.0198 -4.0198 -2.4288 -2.4288 -1.8441 -1.8441 3.5008 3.5008 5.0508 5.0508 5.6084 5.6084 7.0527 7.0527 8.4908 8.4908 12.9761 12.9761 15.2870 15.2870 15.4307 15.4307 15.9540 15.9540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0991-0.4425 ( 1792 PWs) bands (ev): -17.1449 -17.1449 -12.0921 -12.0921 -5.6593 -5.6593 -3.8012 -3.8012 -2.0096 -2.0096 -1.7453 -1.7453 3.3761 3.3761 4.4108 4.4108 5.4877 5.4877 7.2970 7.2970 8.5748 8.5748 12.9343 12.9343 14.9429 14.9429 15.0907 15.0907 15.6507 15.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0991-0.2816 ( 1789 PWs) bands (ev): -17.2613 -17.2613 -11.9972 -11.9972 -5.5848 -5.5848 -3.6678 -3.6678 -1.8260 -1.8260 -1.5234 -1.5234 3.2435 3.2435 4.4338 4.4338 5.3928 5.3928 7.5951 7.5951 8.3354 8.3354 12.9441 12.9441 13.3397 13.3397 14.8286 14.8286 15.7845 15.7845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0991-0.1207 ( 1787 PWs) bands (ev): -17.3507 -17.3507 -11.8822 -11.8822 -5.5509 -5.5509 -3.6235 -3.6235 -1.7162 -1.7162 -1.5317 -1.5317 3.1567 3.1567 5.0637 5.0637 5.3618 5.3618 7.8256 7.8256 7.9899 7.9899 12.2588 12.2588 12.9747 12.9747 14.0593 14.0593 16.3733 16.3733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0991 0.0402 ( 1786 PWs) bands (ev): -17.3710 -17.3710 -11.8514 -11.8514 -5.5458 -5.5458 -3.6200 -3.6200 -1.7032 -1.7032 -1.5404 -1.5404 3.1380 3.1380 5.2542 5.2542 5.3976 5.3976 7.8732 7.8732 7.9056 7.9056 12.0274 12.0274 12.9806 12.9806 13.7892 13.7892 16.2964 16.2964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2275 0.3017 ( 1792 PWs) bands (ev): -17.2145 -17.2145 -12.0593 -12.0593 -5.6332 -5.6332 -3.7213 -3.7213 -1.9331 -1.9331 -1.5643 -1.5643 3.6732 3.6732 4.3688 4.3688 5.2005 5.2005 7.8887 7.8887 8.4367 8.4367 12.3681 12.3681 13.4066 13.4066 14.9498 14.9498 15.7402 15.7402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2275 0.4627 ( 1801 PWs) bands (ev): -17.1144 -17.1144 -12.1352 -12.1352 -5.6383 -5.6383 -3.8648 -3.8648 -2.0868 -2.0868 -1.8352 -1.8352 3.7555 3.7555 4.4316 4.4316 5.2989 5.2989 7.6453 7.6453 8.4772 8.4772 12.3991 12.3991 14.6078 14.6078 15.2102 15.2102 15.7278 15.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2275 0.6236 ( 1798 PWs) bands (ev): -17.0409 -17.0409 -12.1320 -12.1320 -5.6715 -5.6715 -4.0657 -4.0657 -2.4195 -2.4195 -2.0176 -2.0176 3.8245 3.8245 5.0970 5.0970 5.4322 5.4322 7.4514 7.4514 8.2284 8.2284 12.4888 12.4888 15.0238 15.0238 15.4869 15.4869 16.1091 16.1092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2275 0.7845 ( 1803 PWs) bands (ev): -17.0120 -17.0120 -12.1080 -12.1080 -5.6946 -5.6946 -4.1960 -4.1960 -2.6430 -2.6430 -2.0208 -2.0208 3.8550 3.8550 5.3958 5.3958 5.6636 5.6636 7.3691 7.3691 8.0573 8.0573 12.5384 12.5384 15.1958 15.1958 15.6042 15.6042 15.7042 15.7042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2275 0.9454 ( 1799 PWs) bands (ev): -17.0293 -17.0293 -12.1244 -12.1244 -5.6799 -5.6799 -4.1128 -4.1128 -2.5054 -2.5054 -2.0222 -2.0222 3.8365 3.8365 5.2428 5.2428 5.4807 5.4807 7.4189 7.4189 8.1644 8.1644 12.5078 12.5078 15.1036 15.1036 15.5019 15.5019 15.9856 15.9856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2275-0.5029 ( 1801 PWs) bands (ev): -17.0923 -17.0923 -12.1410 -12.1410 -5.6451 -5.6451 -3.9121 -3.9121 -2.1428 -2.1428 -1.9192 -1.9192 3.7753 3.7753 4.5714 4.5714 5.3296 5.3296 7.5890 7.5890 8.4306 8.4306 12.4199 12.4199 14.7243 14.7243 15.4211 15.4211 15.8265 15.8265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2275-0.3420 ( 1797 PWs) bands (ev): -17.1890 -17.1890 -12.0852 -12.0852 -5.6311 -5.6311 -3.7496 -3.7496 -1.9705 -1.9705 -1.6009 -1.6009 3.6928 3.6928 4.3008 4.3008 5.2201 5.2201 7.8282 7.8282 8.4808 8.4808 12.3675 12.3675 13.7590 13.7590 14.9170 14.9170 15.7884 15.7884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2275-0.1810 ( 1790 PWs) bands (ev): -17.2821 -17.2821 -11.9728 -11.9728 -5.6481 -5.6481 -3.6678 -3.6678 -1.8372 -1.8372 -1.5615 -1.5615 3.6253 3.6253 4.8088 4.8088 5.1699 5.1699 8.0454 8.0454 8.2410 8.2410 12.3865 12.3865 12.5174 12.5174 14.7314 14.7314 15.8095 15.8095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2275-0.0201 ( 1795 PWs) bands (ev): -17.3264 -17.3264 -11.9033 -11.9033 -5.6641 -5.6641 -3.6510 -3.6510 -1.8047 -1.8047 -1.5854 -1.5854 3.5960 3.5960 5.1235 5.1235 5.3528 5.3528 8.0622 8.0622 8.1550 8.1550 11.9708 11.9708 12.4053 12.4053 14.1491 14.1491 16.4253 16.4253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2275 0.1408 ( 1790 PWs) bands (ev): -17.2992 -17.2992 -11.9471 -11.9471 -5.6538 -5.6538 -3.6594 -3.6594 -1.8186 -1.8186 -1.5729 -1.5729 3.6138 3.6138 4.9722 4.9722 5.1759 5.1759 8.0827 8.0827 8.1798 8.1798 12.3030 12.3030 12.3937 12.3937 14.5435 14.5435 15.9627 15.9627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3559 0.4023 ( 1799 PWs) bands (ev): -17.1226 -17.1226 -12.1760 -12.1760 -5.7025 -5.7025 -3.7599 -3.7599 -2.0039 -2.0039 -1.6322 -1.6322 3.9432 3.9432 4.2534 4.2534 4.8220 4.8220 8.1911 8.1911 8.4488 8.4488 12.0947 12.0947 14.0549 14.0549 14.8172 14.8172 15.9816 15.9816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3559 0.5632 ( 1797 PWs) bands (ev): -17.0669 -17.0669 -12.1791 -12.1791 -5.6545 -5.6545 -3.9263 -3.9263 -2.1463 -2.1463 -1.9743 -1.9743 3.9517 3.9517 4.7568 4.7568 4.9542 4.9542 8.0416 8.0416 8.1241 8.1241 12.2036 12.2036 14.5077 14.5077 15.6335 15.6335 15.9169 15.9169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3559 0.7242 ( 1802 PWs) bands (ev): -17.0411 -17.0411 -12.1386 -12.1386 -5.6421 -5.6421 -4.0820 -4.0820 -2.4069 -2.4069 -2.0689 -2.0689 3.9581 3.9581 5.0115 5.0115 5.4640 5.4640 7.7983 7.7983 7.9589 7.9589 12.2950 12.2950 14.9512 14.9512 15.4520 15.4520 16.1372 16.1372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3559-0.2414 ( 1805 PWs) bands (ev): -17.1940 -17.1940 -12.0940 -12.0940 -5.7809 -5.7809 -3.6598 -3.6598 -1.8788 -1.8788 -1.5572 -1.5572 3.9227 3.9227 4.5470 4.5470 4.7687 4.7687 8.3294 8.3294 8.4432 8.4432 12.0809 12.0809 13.0990 13.0990 14.8422 14.8422 16.2169 16.2169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3559-0.0805 ( 1797 PWs) bands (ev): -17.2448 -17.2448 -12.0045 -12.0045 -5.8417 -5.8417 -3.6397 -3.6397 -1.8542 -1.8542 -1.5977 -1.5977 3.9105 3.9105 4.7293 4.7293 5.2376 5.2376 8.2506 8.2506 8.4444 8.4444 12.1109 12.1109 12.3740 12.3740 14.8748 14.8748 15.8476 15.8476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5427-0.3017 ( 1807 PWs) bands (ev): -17.0949 -17.0949 -12.2119 -12.2119 -5.7289 -5.7289 -3.7375 -3.7375 -1.9587 -1.9587 -1.6561 -1.6561 3.8230 3.8230 4.4100 4.4100 4.4853 4.4853 8.1229 8.1229 8.4751 8.4751 12.2772 12.2772 14.1401 14.1401 15.1782 15.1782 15.9473 15.9473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5427-0.1408 ( 1799 PWs) bands (ev): -17.0918 -17.0918 -12.1545 -12.1545 -5.6546 -5.6546 -3.8834 -3.8834 -2.0995 -2.0995 -1.8988 -1.8988 3.7814 3.7814 4.5526 4.5526 5.1753 5.1753 7.6658 7.6658 8.4364 8.4364 12.4004 12.4004 14.5983 14.5983 15.5135 15.5135 15.7563 15.7563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5427 0.0201 ( 1804 PWs) bands (ev): -17.0932 -17.0932 -12.1257 -12.1257 -5.6358 -5.6358 -3.9440 -3.9440 -2.1929 -2.1929 -1.9342 -1.9342 3.7691 3.7691 4.5914 4.5914 5.5000 5.5000 7.5102 7.5102 8.4246 8.4246 12.4398 12.4398 14.9413 14.9413 15.2148 15.2148 15.9729 15.9729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5427 0.1810 ( 1799 PWs) bands (ev): -17.0915 -17.0915 -12.1701 -12.1701 -5.6677 -5.6677 -3.8491 -3.8491 -2.0543 -2.0543 -1.8625 -1.8625 3.7893 3.7893 4.5294 4.5294 4.9928 4.9928 7.7639 7.7639 8.4439 8.4439 12.3752 12.3752 14.4723 14.4723 15.5311 15.5311 15.7392 15.7392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5427 0.3420 ( 1803 PWs) bands (ev): -17.0983 -17.0983 -12.2188 -12.2188 -5.7562 -5.7562 -3.7033 -3.7033 -1.9341 -1.9341 -1.5858 -1.5858 3.8371 3.8371 4.3004 4.3004 4.4432 4.4432 8.2363 8.2363 8.4889 8.4889 12.2444 12.2444 14.0576 14.0576 15.0190 15.0190 16.0176 16.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5427-1.1064 ( 1795 PWs) bands (ev): -17.1246 -17.1246 -12.1918 -12.1918 -5.8838 -5.8838 -3.6125 -3.6125 -1.8467 -1.8467 -1.5016 -1.5016 3.8917 3.8917 4.3017 4.3017 4.4349 4.4349 8.4585 8.4585 8.5614 8.5614 12.1826 12.1826 13.7365 13.7365 14.5460 14.5460 16.2514 16.2514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5427-0.9454 ( 1802 PWs) bands (ev): -17.1572 -17.1572 -12.1112 -12.1112 -5.9937 -5.9937 -3.6179 -3.6179 -1.8669 -1.8669 -1.5628 -1.5628 3.9265 3.9265 4.3739 4.3739 5.0582 5.0582 8.4336 8.4336 8.5366 8.5366 12.2176 12.2176 13.1434 13.1434 14.7852 14.7852 16.2350 16.2350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5427-0.7845 ( 1798 PWs) bands (ev): -17.1693 -17.1693 -12.0757 -12.0757 -6.0291 -6.0291 -3.6412 -3.6412 -1.9128 -1.9128 -1.5584 -1.5584 3.9372 3.9372 4.3902 4.3902 5.3847 5.3847 8.3820 8.3820 8.5329 8.5329 12.2362 12.2362 12.9245 12.9245 14.8820 14.8820 15.9407 15.9407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5427-0.6236 ( 1801 PWs) bands (ev): -17.1500 -17.1500 -12.1312 -12.1312 -5.9715 -5.9715 -3.6092 -3.6092 -1.8478 -1.8478 -1.5573 -1.5573 3.9196 3.9196 4.3653 4.3653 4.8810 4.8810 8.4543 8.4543 8.5428 8.5428 12.2070 12.2070 13.2785 13.2785 14.7062 14.7062 16.3132 16.3132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5427-0.4627 ( 1799 PWs) bands (ev): -17.1165 -17.1165 -12.2065 -12.2065 -5.8509 -5.8509 -3.6265 -3.6265 -1.8644 -1.8644 -1.4916 -1.4916 3.8801 3.8801 4.2373 4.2373 4.4061 4.4061 8.4380 8.4380 8.5482 8.5482 12.1850 12.1850 13.8483 13.8483 14.5940 14.5940 16.2017 16.2017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4143-0.2012 ( 1798 PWs) bands (ev): -17.1503 -17.1503 -12.1424 -12.1424 -5.6992 -5.6992 -3.6695 -3.6695 -1.8406 -1.8406 -1.5850 -1.5850 3.3891 3.3891 4.2793 4.2793 4.8295 4.8295 7.7160 7.7160 8.5061 8.5061 12.8570 12.8570 14.3304 14.3304 14.9450 14.9450 15.9798 15.9798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4143-0.0402 ( 1791 PWs) bands (ev): -17.1725 -17.1725 -12.0785 -12.0785 -5.6399 -5.6399 -3.7539 -3.7539 -1.9426 -1.9426 -1.6737 -1.6737 3.3429 3.3429 4.3317 4.3317 5.4283 5.4283 7.3855 7.3855 8.5441 8.5441 12.9282 12.9282 14.5212 14.5212 15.0793 15.0793 15.6128 15.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4143 0.1207 ( 1791 PWs) bands (ev): -17.1645 -17.1645 -12.1027 -12.1027 -5.6597 -5.6597 -3.7214 -3.7214 -1.8985 -1.8985 -1.6492 -1.6492 3.3587 3.3587 4.3120 4.3120 5.1965 5.1965 7.5016 7.5016 8.5310 8.5310 12.9041 12.9041 14.4346 14.4346 15.0658 15.0658 15.7258 15.7258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4143 0.2816 ( 1802 PWs) bands (ev): -17.1334 -17.1334 -12.1837 -12.1837 -5.7570 -5.7570 -3.6155 -3.6155 -1.7989 -1.7989 -1.4894 -1.4894 3.4318 3.4318 4.2409 4.2409 4.4761 4.4761 7.9848 7.9848 8.4730 8.4730 12.7930 12.7930 14.1941 14.1941 14.8829 14.8829 16.1288 16.1288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4143 0.4425 ( 1807 PWs) bands (ev): -17.1057 -17.1057 -12.2211 -12.2211 -5.9097 -5.9097 -3.5554 -3.5554 -1.7597 -1.7597 -1.4304 -1.4304 3.5427 3.5427 4.1874 4.1874 4.3042 4.3042 8.3223 8.3223 8.5109 8.5109 12.6872 12.6872 14.0432 14.0432 14.7372 14.7372 16.2099 16.2099 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 = 0.1250-0.4143-1.0058 ( 1805 PWs) bands (ev): -17.0973 -17.0973 -12.1788 -12.1788 -6.0583 -6.0583 -3.6089 -3.6089 -1.8551 -1.8551 -1.5134 -1.5134 3.6456 3.6456 4.2798 4.2798 4.8531 4.8531 8.2539 8.2539 8.5972 8.5972 12.6961 12.6961 14.0244 14.0244 14.6074 14.6074 16.2884 16.2884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4143-0.8449 ( 1804 PWs) bands (ev): -17.0991 -17.0991 -12.1281 -12.1281 -6.1366 -6.1366 -3.7016 -3.7016 -1.9917 -1.9917 -1.5015 -1.5015 3.6963 3.6963 4.3358 4.3358 5.4254 5.4254 8.2072 8.2072 8.5335 8.5335 12.7252 12.7252 13.8604 13.8604 14.7189 14.7189 16.3126 16.3126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4143-0.6839 ( 1803 PWs) bands (ev): -17.0980 -17.0980 -12.1479 -12.1479 -6.1094 -6.1094 -3.6632 -3.6632 -1.9412 -1.9412 -1.5099 -1.5099 3.6789 3.6789 4.3147 4.3147 5.2061 5.2061 8.2235 8.2235 8.5631 8.5631 12.7144 12.7144 13.9291 13.9291 14.6717 14.6717 16.3624 16.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4143-0.5230 ( 1804 PWs) bands (ev): -17.0992 -17.0992 -12.2074 -12.2074 -5.9890 -5.9890 -3.5674 -3.5674 -1.7807 -1.7807 -1.4848 -1.4848 3.5989 3.5989 4.2401 4.2401 4.5013 4.5013 8.2925 8.2925 8.5912 8.5912 12.6806 12.6806 14.0565 14.0565 14.6293 14.6293 16.2313 16.2313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4143-0.3621 ( 1805 PWs) bands (ev): -17.1176 -17.1176 -12.2128 -12.2128 -5.8294 -5.8294 -3.5739 -3.5739 -1.7724 -1.7724 -1.4224 -1.4224 3.4842 3.4842 4.1853 4.1853 4.2961 4.2961 8.2336 8.2336 8.4476 8.4476 12.7284 12.7284 14.0822 14.0822 14.8309 14.8309 16.1915 16.1915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2860-0.1006 ( 1789 PWs) bands (ev): -17.2518 -17.2518 -12.0137 -12.0137 -5.6321 -5.6321 -3.5885 -3.5885 -1.7012 -1.7012 -1.4661 -1.4661 2.9000 2.9000 4.3844 4.3844 5.2278 5.2278 7.4694 7.4694 8.2940 8.2940 13.5783 13.5783 13.7506 13.7506 15.1458 15.1458 15.4326 15.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2860 0.0603 ( 1784 PWs) bands (ev): -17.2588 -17.2588 -11.9997 -11.9997 -5.6208 -5.6208 -3.5997 -3.5997 -1.7175 -1.7175 -1.4716 -1.4716 2.8893 2.8893 4.3889 4.3889 5.3487 5.3487 7.4093 7.4093 8.3104 8.3104 13.5863 13.5863 13.7060 13.7060 15.0016 15.0016 15.5409 15.5409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2860 0.2213 ( 1795 PWs) bands (ev): -17.2134 -17.2134 -12.0828 -12.0828 -5.6987 -5.6987 -3.5412 -3.5412 -1.6515 -1.6515 -1.4148 -1.4148 2.9615 2.9615 4.3656 4.3656 4.6949 4.6949 7.7874 7.7874 8.2078 8.2078 13.5223 13.5223 14.0354 14.0354 14.8373 14.8373 16.1539 16.1539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2860 0.3822 ( 1796 PWs) bands (ev): -17.1432 -17.1432 -12.1719 -12.1719 -5.8482 -5.8482 -3.5175 -3.5175 -1.6651 -1.6651 -1.3871 -1.3871 3.0986 3.0986 4.2387 4.2387 4.4124 4.4124 7.9618 7.9618 8.3869 8.3869 13.4037 13.4037 14.3334 14.3334 14.7326 14.7326 16.2501 16.2501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2860 0.5431 ( 1803 PWs) bands (ev): -17.0849 -17.0849 -12.1851 -12.1851 -6.0160 -6.0160 -3.6146 -3.6146 -1.8611 -1.8611 -1.4694 -1.4694 3.2564 3.2564 4.4908 4.4908 4.6611 4.6611 7.7677 7.7677 8.6641 8.6641 13.3414 13.3414 14.4599 14.4599 15.0201 15.0201 16.2443 16.2443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2860-0.9052 ( 1806 PWs) bands (ev): -17.0561 -17.0561 -12.1448 -12.1448 -6.1317 -6.1317 -3.7887 -3.7887 -2.1274 -2.1274 -1.4468 -1.4468 3.3618 3.3618 4.5948 4.5948 5.3611 5.3611 7.6351 7.6351 8.6521 8.6521 13.3331 13.3331 14.7192 14.7192 15.0369 15.0369 16.4874 16.4874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2860-0.7443 ( 1805 PWs) bands (ev): -17.0532 -17.0532 -12.1370 -12.1370 -6.1458 -6.1458 -3.8179 -3.8179 -2.1607 -2.1607 -1.4406 -1.4406 3.3745 3.3745 4.6091 4.6091 5.4693 5.4693 7.6193 7.6193 8.6403 8.6403 13.3326 13.3326 14.7611 14.7611 15.0220 15.0220 16.4390 16.4390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2860-0.5834 ( 1809 PWs) bands (ev): -17.0749 -17.0749 -12.1768 -12.1768 -6.0523 -6.0523 -3.6578 -3.6578 -1.9400 -1.9400 -1.4687 -1.4687 3.2899 3.2899 4.5216 4.5216 4.8449 4.8449 7.7256 7.7256 8.6776 8.6776 13.3373 13.3373 14.5279 14.5279 15.0460 15.0460 16.3023 16.3023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2860-0.4224 ( 1799 PWs) bands (ev): -17.1263 -17.1263 -12.1835 -12.1835 -5.8912 -5.8912 -3.5287 -3.5287 -1.6881 -1.6881 -1.4134 -1.4134 3.1391 3.1391 4.2671 4.2671 4.4286 4.4286 7.9136 7.9136 8.4899 8.4899 13.3792 13.3792 14.3397 14.3397 14.8229 14.8229 16.2207 16.2207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2860-0.2615 ( 1797 PWs) bands (ev): -17.1967 -17.1967 -12.1090 -12.1090 -5.7308 -5.7308 -3.5276 -3.5276 -1.6461 -1.6461 -1.3914 -1.3914 2.9907 2.9907 4.3561 4.3561 4.5315 4.5315 7.9115 7.9115 8.1797 8.1797 13.4945 13.4945 14.1563 14.1563 14.7262 14.7262 16.3164 16.3164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1576 0.0000 ( 1783 PWs) bands (ev): -17.3377 -17.3377 -11.9042 -11.9042 -5.5650 -5.5650 -3.5384 -3.5384 -1.5869 -1.5869 -1.4261 -1.4261 2.6397 2.6397 4.7385 4.7385 5.3892 5.3892 7.5010 7.5010 7.9998 7.9998 12.9236 12.9236 13.9890 13.9890 14.3325 14.3325 16.0328 16.0328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1576 0.1609 ( 1780 PWs) bands (ev): -17.3020 -17.3020 -11.9619 -11.9619 -5.6072 -5.6072 -3.5186 -3.5186 -1.5596 -1.5596 -1.4200 -1.4200 2.6875 2.6875 4.7348 4.7348 4.9513 4.9513 7.7130 7.7130 7.9186 7.9186 13.2641 13.2641 13.9559 13.9559 15.0058 15.0058 15.4178 15.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1576 0.3219 ( 1790 PWs) bands (ev): -17.2132 -17.2132 -12.0758 -12.0758 -5.7267 -5.7267 -3.5219 -3.5219 -1.6254 -1.6254 -1.3946 -1.3946 2.8189 2.8189 4.3306 4.3306 4.8003 4.8003 7.6382 7.6382 8.2610 8.2610 13.8629 13.8629 14.1679 14.1679 14.8709 14.8709 15.9818 15.9818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1576 0.4828 ( 1797 PWs) bands (ev): -17.1153 -17.1153 -12.1421 -12.1421 -5.8877 -5.8877 -3.6366 -3.6366 -1.8757 -1.8757 -1.4820 -1.4820 2.9989 2.9989 4.4842 4.4842 4.9155 4.9155 7.3544 7.3544 8.6462 8.6462 13.7561 13.7561 14.7553 14.7553 15.2153 15.2153 16.1671 16.1671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1576 0.6437 ( 1808 PWs) bands (ev): -17.0476 -17.0476 -12.1313 -12.1313 -6.0250 -6.0250 -3.8577 -3.8577 -2.2670 -2.2670 -1.4691 -1.4691 3.1494 3.1494 5.0107 5.0107 5.2296 5.2296 7.1355 7.1355 8.6964 8.6964 13.6887 13.6887 14.9153 14.9153 15.9758 15.9758 16.3996 16.3996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1576-0.8046 ( 1808 PWs) bands (ev): -17.0249 -17.0249 -12.1103 -12.1103 -6.0787 -6.0787 -3.9865 -3.9865 -2.4240 -2.4240 -1.4440 -1.4440 3.2070 3.2070 5.0841 5.0841 5.6130 5.6130 7.0549 7.0549 8.6519 8.6519 13.6655 13.6655 14.9808 14.9808 16.0965 16.0965 16.3084 16.3084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0585 0.2012 ( 1793 PWs) bands (ev): -17.2617 -17.2617 -12.0184 -12.0184 -5.5943 -5.5943 -3.6211 -3.6211 -1.7457 -1.7457 -1.4869 -1.4869 3.2472 3.2472 4.6853 4.6853 4.7972 4.7972 7.9612 7.9612 8.0776 8.0776 12.9223 12.9223 13.2496 13.2496 15.0616 15.0616 15.6220 15.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0585 0.3621 ( 1794 PWs) bands (ev): -17.1734 -17.1734 -12.1243 -12.1243 -5.6728 -5.6728 -3.6486 -3.6486 -1.8157 -1.8157 -1.5278 -1.5278 3.3560 3.3560 4.2685 4.2685 4.8045 4.8045 7.7786 7.7786 8.4367 8.4367 12.8643 12.8643 14.1691 14.1691 14.8497 14.8497 16.0509 16.0509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0585 0.5230 ( 1805 PWs) bands (ev): -17.0891 -17.0891 -12.1635 -12.1635 -5.7846 -5.7846 -3.7731 -3.7731 -2.0038 -2.0038 -1.7515 -1.7515 3.4874 3.4874 4.6139 4.6139 4.9284 4.9284 7.5382 7.5382 8.5730 8.5730 12.8678 12.8678 14.5826 14.5826 15.5691 15.5691 15.8774 15.8774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0585 0.6839 ( 1810 PWs) bands (ev): -17.0392 -17.0392 -12.1371 -12.1371 -5.8772 -5.8772 -3.9626 -3.9626 -2.3512 -2.3512 -1.7636 -1.7636 3.5807 3.5807 5.0125 5.0125 5.3622 5.3622 7.3737 7.3737 8.4513 8.4513 12.9124 12.9124 14.8867 14.8867 15.7847 15.7847 16.3364 16.3364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0585 0.8449 ( 1804 PWs) bands (ev): -17.0294 -17.0294 -12.1245 -12.1245 -5.8989 -5.8989 -4.0212 -4.0212 -2.4334 -2.4334 -1.7550 -1.7550 3.6013 3.6013 5.0453 5.0453 5.5670 5.5670 7.3383 7.3383 8.4039 8.4039 12.9243 12.9243 14.9560 14.9560 15.8393 15.8393 16.1289 16.1289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0585-0.6035 ( 1800 PWs) bands (ev): -17.0591 -17.0591 -12.1541 -12.1541 -5.8371 -5.8371 -3.8691 -3.8691 -2.1953 -2.1953 -1.7707 -1.7707 3.5416 3.5416 4.9197 4.9197 5.0572 5.0572 7.4420 7.4420 8.5227 8.5227 12.8911 12.8911 14.7486 14.7486 15.7334 15.7334 16.1721 16.1721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0585-0.4425 ( 1800 PWs) bands (ev): -17.1282 -17.1282 -12.1550 -12.1550 -5.7272 -5.7272 -3.6972 -3.6972 -1.8730 -1.8730 -1.6534 -1.6534 3.4229 3.4229 4.3462 4.3462 4.8588 4.8588 7.6541 7.6541 8.5523 8.5523 12.8553 12.8553 14.4304 14.4304 15.1298 15.1298 15.9187 15.9187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0585-0.2816 ( 1799 PWs) bands (ev): -17.2198 -17.2198 -12.0753 -12.0753 -5.6274 -5.6274 -3.6252 -3.6252 -1.7736 -1.7736 -1.4754 -1.4754 3.2958 3.2958 4.4144 4.4144 4.7702 4.7702 7.8969 7.8969 8.2490 8.2490 12.8911 12.8911 13.7070 13.7070 14.9046 14.9046 16.0547 16.0547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0585-0.1207 ( 1784 PWs) bands (ev): -17.2933 -17.2933 -11.9684 -11.9684 -5.5738 -5.5738 -3.6280 -3.6280 -1.7443 -1.7443 -1.5074 -1.5074 3.2128 3.2128 4.7258 4.7258 5.1044 5.1044 7.8340 7.8340 8.1061 8.1061 12.9060 12.9060 12.9483 12.9483 14.8257 14.8257 15.6287 15.6287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0585 0.0402 ( 1784 PWs) bands (ev): -17.3104 -17.3104 -11.9392 -11.9392 -5.5642 -5.5642 -3.6356 -3.6356 -1.7570 -1.7570 -1.5128 -1.5128 3.1949 3.1949 4.7282 4.7282 5.3351 5.3351 7.7394 7.7394 8.1438 8.1438 12.7280 12.7280 12.9600 12.9600 14.5086 14.5086 15.9389 15.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0699 0.3017 ( 1792 PWs) bands (ev): -17.2145 -17.2145 -12.0593 -12.0593 -5.6332 -5.6332 -3.7213 -3.7213 -1.9331 -1.9331 -1.5643 -1.5643 3.6732 3.6732 4.3688 4.3688 5.2005 5.2005 7.8887 7.8887 8.4367 8.4367 12.3681 12.3681 13.4066 13.4066 14.9498 14.9498 15.7402 15.7402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0699 0.4627 ( 1801 PWs) bands (ev): -17.1144 -17.1144 -12.1352 -12.1352 -5.6383 -5.6383 -3.8648 -3.8648 -2.0868 -2.0868 -1.8352 -1.8352 3.7555 3.7555 4.4316 4.4316 5.2989 5.2989 7.6453 7.6453 8.4772 8.4772 12.3991 12.3991 14.6078 14.6078 15.2102 15.2102 15.7278 15.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0699 0.6236 ( 1798 PWs) bands (ev): -17.0409 -17.0409 -12.1320 -12.1320 -5.6715 -5.6715 -4.0657 -4.0657 -2.4195 -2.4195 -2.0176 -2.0176 3.8245 3.8245 5.0970 5.0970 5.4322 5.4322 7.4514 7.4514 8.2284 8.2284 12.4888 12.4888 15.0238 15.0238 15.4869 15.4869 16.1091 16.1091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0699 0.7845 ( 1803 PWs) bands (ev): -17.0120 -17.0120 -12.1080 -12.1080 -5.6946 -5.6946 -4.1960 -4.1960 -2.6430 -2.6430 -2.0208 -2.0208 3.8550 3.8550 5.3958 5.3958 5.6636 5.6636 7.3691 7.3691 8.0573 8.0573 12.5384 12.5384 15.1958 15.1958 15.6042 15.6042 15.7042 15.7042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0699 0.9454 ( 1799 PWs) bands (ev): -17.0293 -17.0293 -12.1244 -12.1244 -5.6799 -5.6799 -4.1128 -4.1128 -2.5054 -2.5054 -2.0222 -2.0222 3.8365 3.8365 5.2428 5.2428 5.4807 5.4807 7.4189 7.4189 8.1644 8.1644 12.5078 12.5078 15.1036 15.1036 15.5019 15.5019 15.9856 15.9856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0699-0.5029 ( 1801 PWs) bands (ev): -17.0923 -17.0923 -12.1410 -12.1410 -5.6451 -5.6451 -3.9121 -3.9121 -2.1428 -2.1428 -1.9192 -1.9192 3.7753 3.7753 4.5714 4.5714 5.3296 5.3296 7.5890 7.5890 8.4306 8.4306 12.4199 12.4199 14.7243 14.7243 15.4211 15.4211 15.8265 15.8265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0699-0.3420 ( 1797 PWs) bands (ev): -17.1890 -17.1890 -12.0852 -12.0852 -5.6311 -5.6311 -3.7496 -3.7496 -1.9705 -1.9705 -1.6009 -1.6009 3.6928 3.6928 4.3008 4.3008 5.2201 5.2201 7.8282 7.8282 8.4808 8.4808 12.3675 12.3675 13.7590 13.7590 14.9170 14.9170 15.7884 15.7884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0699-0.1810 ( 1790 PWs) bands (ev): -17.2821 -17.2821 -11.9728 -11.9728 -5.6481 -5.6481 -3.6678 -3.6678 -1.8372 -1.8372 -1.5615 -1.5615 3.6253 3.6253 4.8088 4.8088 5.1699 5.1699 8.0454 8.0454 8.2410 8.2410 12.3865 12.3865 12.5174 12.5174 14.7314 14.7314 15.8095 15.8095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0699-0.0201 ( 1795 PWs) bands (ev): -17.3264 -17.3264 -11.9033 -11.9033 -5.6641 -5.6641 -3.6510 -3.6510 -1.8047 -1.8047 -1.5854 -1.5854 3.5960 3.5960 5.1235 5.1235 5.3528 5.3528 8.0622 8.0622 8.1550 8.1550 11.9708 11.9708 12.4053 12.4053 14.1491 14.1491 16.4253 16.4253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0699 0.1408 ( 1790 PWs) bands (ev): -17.2992 -17.2992 -11.9471 -11.9471 -5.6538 -5.6538 -3.6594 -3.6594 -1.8186 -1.8186 -1.5729 -1.5729 3.6138 3.6138 4.9722 4.9722 5.1759 5.1759 8.0827 8.0827 8.1798 8.1798 12.3030 12.3030 12.3937 12.3937 14.5435 14.5435 15.9627 15.9627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1983 0.4023 ( 1795 PWs) bands (ev): -17.1355 -17.1355 -12.1155 -12.1155 -5.7269 -5.7269 -3.8257 -3.8257 -2.1016 -2.1016 -1.7140 -1.7140 3.9394 3.9394 4.3131 4.3131 5.4349 5.4349 7.9794 7.9794 8.4350 8.4350 12.1588 12.1588 14.1420 14.1420 14.7617 14.7617 15.9446 15.9446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1983 0.5632 ( 1807 PWs) bands (ev): -17.0530 -17.0530 -12.1363 -12.1363 -5.6527 -5.6527 -4.0513 -4.0513 -2.3589 -2.3589 -2.0330 -2.0330 3.9555 3.9555 4.8433 4.8433 5.5432 5.5432 7.7903 7.7903 8.0536 8.0536 12.2779 12.2779 14.9437 14.9437 15.3628 15.3628 16.1178 16.1178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1983 0.7242 ( 1802 PWs) bands (ev): -17.0099 -17.0099 -12.1076 -12.1076 -5.6229 -5.6229 -4.2393 -4.2393 -2.6727 -2.6727 -2.1142 -2.1142 3.9663 3.9663 5.4319 5.4319 5.6821 5.6821 7.6794 7.6794 7.7140 7.7140 12.3706 12.3706 15.3206 15.3206 15.4060 15.4060 15.6263 15.6263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1983-0.2414 ( 1797 PWs) bands (ev): -17.2312 -17.2312 -12.0188 -12.0188 -5.8275 -5.8275 -3.6648 -3.6648 -1.9053 -1.9053 -1.5837 -1.5837 3.9144 3.9144 4.5680 4.5680 5.3646 5.3646 8.1805 8.1805 8.4864 8.4864 12.1159 12.1159 12.5764 12.5764 14.8585 14.8585 15.8406 15.8406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1983-0.0805 ( 1790 PWs) bands (ev): -17.2958 -17.2958 -11.9223 -11.9223 -5.8999 -5.8999 -3.6050 -3.6050 -1.7803 -1.7803 -1.6454 -1.6454 3.8985 3.8985 5.1769 5.1769 5.3758 5.3758 8.3075 8.3075 8.3590 8.3590 11.6720 11.6720 12.1229 12.1229 14.2934 14.2934 16.5501 16.5501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3267 0.5029 ( 1801 PWs) bands (ev): -17.0700 -17.0700 -12.1561 -12.1561 -5.8112 -5.8112 -3.8878 -3.8878 -2.1822 -2.1822 -1.8267 -1.8267 3.8813 3.8813 4.5638 4.5638 5.3332 5.3332 8.0005 8.0005 8.2370 8.2370 12.3721 12.3721 14.6116 14.6116 15.1911 15.1911 16.0762 16.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3267 0.6638 ( 1798 PWs) bands (ev): -17.0263 -17.0263 -12.1264 -12.1264 -5.7022 -5.7022 -4.1122 -4.1122 -2.5092 -2.5092 -2.0076 -2.0076 3.8501 3.8501 5.2414 5.2414 5.4811 5.4811 7.4773 7.4773 8.1285 8.1285 12.5026 12.5026 15.0560 15.0560 15.5686 15.5686 16.0072 16.0072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3267 0.8247 ( 1800 PWs) bands (ev): -17.0151 -17.0151 -12.1059 -12.1059 -5.6717 -5.6717 -4.1956 -4.1956 -2.6410 -2.6410 -2.0352 -2.0352 3.8411 3.8411 5.3964 5.3964 5.6629 5.6629 7.3110 7.3110 8.0959 8.0959 12.5435 12.5435 15.2918 15.2918 15.4575 15.4575 15.7067 15.7067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3267 0.9857 ( 1796 PWs) bands (ev): -17.0340 -17.0340 -12.1365 -12.1365 -5.7225 -5.7225 -4.0630 -4.0630 -2.4307 -2.4307 -1.9834 -1.9834 3.8560 3.8560 5.0934 5.0934 5.4332 5.4332 7.5853 7.5853 8.1494 8.1494 12.4764 12.4764 14.9450 14.9450 15.5879 15.5879 16.1683 16.1683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3267 1.1466 ( 1803 PWs) bands (ev): -17.0862 -17.0862 -12.1544 -12.1544 -5.8483 -5.8483 -3.8280 -3.8280 -2.1144 -2.1144 -1.7504 -1.7504 3.8921 3.8921 4.4252 4.4252 5.3037 5.3037 8.1418 8.1418 8.2731 8.2731 12.3344 12.3344 14.4632 14.4632 14.8933 14.8933 16.0676 16.0676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3267-0.3017 ( 1803 PWs) bands (ev): -17.1631 -17.1631 -12.0943 -12.0943 -6.0111 -6.0111 -3.6278 -3.6278 -1.8874 -1.8874 -1.5625 -1.5625 3.9318 3.9318 4.3814 4.3814 5.2117 5.2117 8.4107 8.4107 8.5341 8.5341 12.2265 12.2265 13.0361 13.0361 14.8435 14.8435 16.0966 16.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3267-0.1408 ( 1805 PWs) bands (ev): -17.2317 -17.2317 -11.9924 -11.9924 -6.1423 -6.1423 -3.5392 -3.5392 -1.7173 -1.7173 -1.6277 -1.6277 3.9538 3.9538 4.9840 4.9840 5.2008 5.2008 8.5185 8.5185 8.5679 8.5679 11.8881 11.8881 12.2069 12.2069 14.9428 14.9428 16.0206 16.0207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3267 0.0201 ( 1806 PWs) bands (ev): -17.2542 -17.2542 -11.9513 -11.9513 -6.1834 -6.1834 -3.5300 -3.5300 -1.7139 -1.7139 -1.6222 -1.6222 3.9611 3.9611 5.1318 5.1318 5.3745 5.3745 8.5206 8.5206 8.5673 8.5673 11.5449 11.5449 12.2078 12.2078 14.6253 14.6253 16.4896 16.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3267 0.1810 ( 1805 PWs) bands (ev): -17.2176 -17.2176 -12.0162 -12.0162 -6.1163 -6.1163 -3.5503 -3.5503 -1.7475 -1.7475 -1.6071 -1.6071 3.9493 3.9493 4.8272 4.8272 5.1891 5.1891 8.4992 8.4992 8.5769 8.5769 12.1080 12.1080 12.2091 12.2091 15.0421 15.0421 15.8940 15.8940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3267 0.3420 ( 1799 PWs) bands (ev): -17.1430 -17.1430 -12.1166 -12.1166 -5.9705 -5.9705 -3.6691 -3.6691 -1.9412 -1.9412 -1.5787 -1.5787 3.9242 3.9242 4.3068 4.3068 5.2294 5.2294 8.3746 8.3746 8.4764 8.4764 12.2440 12.2440 13.4109 13.4109 14.7549 14.7549 16.1687 16.1687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5720-0.2012 ( 1800 PWs) bands (ev): -17.0591 -17.0591 -12.1541 -12.1541 -5.8371 -5.8371 -3.8691 -3.8691 -2.1953 -2.1953 -1.7707 -1.7707 3.5416 3.5416 4.9197 4.9197 5.0572 5.0572 7.4420 7.4420 8.5227 8.5227 12.8911 12.8911 14.7486 14.7486 15.7334 15.7334 16.1721 16.1721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5720-0.0402 ( 1799 PWs) bands (ev): -17.0510 -17.0510 -12.1102 -12.1102 -5.7534 -5.7534 -4.0128 -4.0128 -2.4182 -2.4182 -1.8418 -1.8418 3.5025 3.5025 5.0470 5.0470 5.5798 5.5798 7.0686 7.0686 8.4922 8.4922 12.9726 12.9726 15.2311 15.2311 15.4811 15.4811 15.9849 15.9849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5720 0.1207 ( 1800 PWs) bands (ev): -17.0533 -17.0533 -12.1276 -12.1276 -5.7819 -5.7819 -3.9599 -3.9599 -2.3366 -2.3366 -1.8215 -1.8215 3.5159 3.5159 5.0163 5.0163 5.3672 5.3672 7.1966 7.1966 8.5028 8.5028 12.9450 12.9450 15.0060 15.0060 15.6568 15.6568 16.2054 16.2054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5720 0.2816 ( 1804 PWs) bands (ev): -17.0698 -17.0698 -12.1767 -12.1767 -5.9150 -5.9150 -3.7615 -3.7615 -2.0399 -2.0399 -1.6771 -1.6771 3.5778 3.5778 4.5998 4.5998 4.9416 4.9416 7.7649 7.7649 8.5496 8.5496 12.8163 12.8163 14.5060 14.5060 15.3162 15.3162 16.1065 16.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5720 0.4425 ( 1802 PWs) bands (ev): -17.1091 -17.1091 -12.1684 -12.1684 -6.1083 -6.1083 -3.5677 -3.5677 -1.8060 -1.8060 -1.4830 -1.4830 3.6693 3.6693 4.2789 4.2789 4.8315 4.8315 8.3835 8.3835 8.6142 8.6142 12.6645 12.6645 13.7289 13.7289 14.5743 14.5743 16.3601 16.3601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5720-1.0058 ( 1798 PWs) bands (ev): -17.1597 -17.1597 -12.0875 -12.0875 -6.2858 -6.2858 -3.4827 -3.4827 -1.7063 -1.7063 -1.4684 -1.4684 3.7492 3.7492 4.7055 4.7055 4.8495 4.8495 8.6240 8.6240 8.6843 8.6843 12.5462 12.5462 12.6224 12.6224 14.9723 14.9723 16.2284 16.2284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5720-0.8449 ( 1802 PWs) bands (ev): -17.1905 -17.1905 -12.0193 -12.0193 -6.3764 -6.3764 -3.4935 -3.4935 -1.7620 -1.7620 -1.4169 -1.4169 3.7889 3.7889 4.7657 4.7657 5.3527 5.3527 8.6521 8.6521 8.6854 8.6854 11.9540 11.9540 12.6086 12.6086 15.1793 15.1793 15.8560 15.8560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5720-0.6839 ( 1804 PWs) bands (ev): -17.1796 -17.1796 -12.0449 -12.0449 -6.3452 -6.3452 -3.4842 -3.4842 -1.7347 -1.7347 -1.4410 -1.4410 3.7752 3.7752 4.7588 4.7588 5.1372 5.1372 8.6467 8.6467 8.6900 8.6900 12.1611 12.1611 12.6089 12.6089 15.1950 15.1950 15.9026 15.9026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5720-0.5230 ( 1798 PWs) bands (ev): -17.1348 -17.1348 -12.1333 -12.1333 -6.2041 -6.2041 -3.5082 -3.5082 -1.7292 -1.7292 -1.4695 -1.4695 3.7132 3.7132 4.4416 4.4416 4.8053 4.8053 8.5565 8.5565 8.6512 8.6512 12.6234 12.6234 13.1045 13.1045 14.7047 14.7047 16.4938 16.4939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5720-0.3621 ( 1805 PWs) bands (ev): -17.0867 -17.0867 -12.1835 -12.1835 -6.0085 -6.0085 -3.6560 -3.6560 -1.9099 -1.9099 -1.5605 -1.5605 3.6219 3.6219 4.3386 4.3386 4.8790 4.8790 8.1021 8.1021 8.5808 8.5808 12.7337 12.7337 14.2484 14.2484 14.7557 14.7557 16.2205 16.2205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4436-0.1006 ( 1794 PWs) bands (ev): -17.1098 -17.1098 -12.1086 -12.1086 -5.7972 -5.7972 -3.7764 -3.7764 -2.0721 -2.0721 -1.6230 -1.6230 3.1120 3.1120 4.6032 4.6032 5.3765 5.3765 7.0792 7.0792 8.6576 8.6576 13.5141 13.5141 15.0464 15.0464 15.6082 15.6082 15.8219 15.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4436 0.0603 ( 1796 PWs) bands (ev): -17.1117 -17.1117 -12.0978 -12.0978 -5.7815 -5.7815 -3.7996 -3.7996 -2.1071 -2.1071 -1.6328 -1.6328 3.1026 3.1026 4.6159 4.6159 5.4946 5.4946 7.0092 7.0092 8.6598 8.6598 13.5274 13.5274 15.1831 15.1831 15.5613 15.5613 15.8226 15.8226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4436 0.2213 ( 1798 PWs) bands (ev): -17.1014 -17.1014 -12.1587 -12.1587 -5.8873 -5.8873 -3.6632 -3.6632 -1.9016 -1.9016 -1.5502 -1.5502 3.1658 3.1658 4.5373 4.5373 4.8273 4.8273 7.4658 7.4658 8.6442 8.6442 13.4333 13.4333 14.6271 14.6271 15.3115 15.3115 16.0817 16.0817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4436 0.3822 ( 1806 PWs) bands (ev): -17.0963 -17.0963 -12.2042 -12.2042 -6.0786 -6.0786 -3.5053 -3.5053 -1.7039 -1.7039 -1.3784 -1.3784 3.2831 3.2831 4.2629 4.2629 4.4550 4.4550 8.1609 8.1609 8.6141 8.6141 13.2572 13.2572 14.2416 14.2416 14.5893 14.5893 16.3104 16.3104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4436 0.5431 ( 1801 PWs) bands (ev): -17.1091 -17.1091 -12.1690 -12.1690 -6.2814 -6.2814 -3.4507 -3.4507 -1.6735 -1.6735 -1.3249 -1.3249 3.4156 3.4156 4.3844 4.3844 4.5762 4.5762 8.5287 8.5287 8.6659 8.6659 13.1487 13.1487 13.5070 13.5070 14.5210 14.5210 16.5116 16.5117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4436-0.9052 ( 1799 PWs) bands (ev): -17.1277 -17.1277 -12.0973 -12.0973 -6.4161 -6.4161 -3.5123 -3.5123 -1.7971 -1.7971 -1.2620 -1.2620 3.5034 3.5034 4.4234 4.4234 5.2411 5.2411 8.5140 8.5140 8.7416 8.7416 12.8164 12.8164 13.1359 13.1359 14.9060 14.9060 16.1534 16.1534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4436-0.7443 ( 1798 PWs) bands (ev): -17.1305 -17.1305 -12.0859 -12.0859 -6.4323 -6.4323 -3.5275 -3.5275 -1.8165 -1.8165 -1.2509 -1.2509 3.5140 3.5140 4.4292 4.4292 5.3517 5.3517 8.5104 8.5104 8.7405 8.7405 12.7321 12.7321 13.1340 13.1340 14.9622 14.9622 16.0330 16.0330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4436-0.5834 ( 1799 PWs) bands (ev): -17.1141 -17.1141 -12.1506 -12.1506 -6.3241 -6.3241 -3.4592 -3.4592 -1.7017 -1.7017 -1.3114 -1.3114 3.4435 3.4435 4.3977 4.3977 4.7374 4.7374 8.5295 8.5295 8.7043 8.7043 13.1362 13.1362 13.2994 13.2994 14.6180 14.6180 16.5506 16.5506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4436-0.4224 ( 1804 PWs) bands (ev): -17.0978 -17.0978 -12.2032 -12.2032 -6.1315 -6.1315 -3.4787 -3.4787 -1.6758 -1.6758 -1.3541 -1.3541 3.3172 3.3172 4.2464 4.2464 4.4424 4.4424 8.3107 8.3107 8.6077 8.6077 13.2179 13.2179 14.1323 14.1323 14.4516 14.4516 16.3553 16.3553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4436-0.2615 ( 1803 PWs) bands (ev): -17.0988 -17.0988 -12.1756 -12.1756 -5.9295 -5.9295 -3.6197 -3.6197 -1.8410 -1.8410 -1.5084 -1.5084 3.1911 3.1911 4.5081 4.5081 4.6400 4.6400 7.6357 7.6357 8.6376 8.6376 13.3933 13.3933 14.5055 14.5055 15.1531 15.1531 16.1528 16.1528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3152 0.0000 ( 1795 PWs) bands (ev): -17.1899 -17.1899 -12.0497 -12.0497 -5.7154 -5.7154 -3.6584 -3.6584 -1.8483 -1.8483 -1.5061 -1.5061 2.8409 2.8409 4.3519 4.3519 5.4979 5.4979 7.0911 7.0911 8.5548 8.5548 13.8832 13.8832 14.7852 14.7852 15.3035 15.3035 15.5056 15.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3152 0.1609 ( 1791 PWs) bands (ev): -17.1716 -17.1716 -12.0976 -12.0976 -5.7740 -5.7740 -3.5917 -3.5917 -1.7519 -1.7519 -1.4688 -1.4688 2.8838 2.8838 4.3155 4.3155 5.0447 5.0447 7.3581 7.3581 8.5149 8.5149 13.8348 13.8348 14.7012 14.7012 14.9131 14.9131 16.0353 16.0353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3152 0.3219 ( 1793 PWs) bands (ev): -17.1313 -17.1313 -12.1814 -12.1814 -5.9319 -5.9319 -3.4809 -3.4809 -1.6296 -1.6296 -1.3350 -1.3350 3.0002 3.0002 4.2403 4.2403 4.3707 4.3707 7.9769 7.9769 8.4169 8.4169 13.6819 13.6819 14.4023 14.4023 14.6857 14.6857 16.2851 16.2851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3152 0.4828 ( 1805 PWs) bands (ev): -17.0984 -17.0984 -12.2041 -12.2041 -6.1317 -6.1317 -3.4596 -3.4596 -1.6505 -1.6505 -1.2992 -1.2992 3.1587 3.1587 4.2432 4.2432 4.3957 4.3957 8.2267 8.2267 8.5806 8.5806 13.5223 13.5223 14.3319 14.3319 14.4077 14.4077 16.3607 16.3607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3152 0.6437 ( 1806 PWs) bands (ev): -17.0861 -17.0861 -12.1556 -12.1556 -6.2943 -6.2943 -3.5715 -3.5715 -1.8536 -1.8536 -1.2667 -1.2667 3.2914 3.2914 4.3234 4.3234 5.0595 5.0595 8.1228 8.1228 8.7445 8.7445 13.4660 13.4660 13.9565 13.9565 14.6128 14.6128 16.5663 16.5663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3152-0.8046 ( 1810 PWs) bands (ev): -17.0849 -17.0849 -12.1202 -12.1202 -6.3563 -6.3563 -3.6601 -3.6601 -1.9546 -1.9546 -1.2357 -1.2357 3.3416 3.3416 4.3643 4.3643 5.4718 5.4718 8.0794 8.0794 8.7399 8.7399 13.4478 13.4478 13.7528 13.7528 14.7707 14.7707 16.2682 16.2682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1868 0.1006 ( 1789 PWs) bands (ev): -17.2518 -17.2518 -12.0137 -12.0137 -5.6321 -5.6321 -3.5885 -3.5885 -1.7012 -1.7012 -1.4661 -1.4661 2.9000 2.9000 4.3844 4.3844 5.2278 5.2278 7.4694 7.4694 8.2940 8.2940 13.5783 13.5783 13.7506 13.7506 15.1458 15.1458 15.4326 15.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1868 0.2615 ( 1797 PWs) bands (ev): -17.1967 -17.1967 -12.1090 -12.1090 -5.7308 -5.7308 -3.5276 -3.5276 -1.6461 -1.6461 -1.3914 -1.3914 2.9907 2.9907 4.3561 4.3561 4.5315 4.5315 7.9115 7.9115 8.1797 8.1797 13.4945 13.4945 14.1563 14.1563 14.7262 14.7262 16.3164 16.3164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1868 0.4224 ( 1799 PWs) bands (ev): -17.1263 -17.1263 -12.1835 -12.1835 -5.8912 -5.8912 -3.5287 -3.5287 -1.6881 -1.6881 -1.4134 -1.4134 3.1391 3.1391 4.2671 4.2671 4.4286 4.4286 7.9136 7.9136 8.4899 8.4899 13.3792 13.3792 14.3397 14.3397 14.8229 14.8229 16.2207 16.2207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1868 0.5834 ( 1809 PWs) bands (ev): -17.0749 -17.0749 -12.1768 -12.1768 -6.0523 -6.0523 -3.6578 -3.6578 -1.9400 -1.9400 -1.4687 -1.4687 3.2899 3.2899 4.5216 4.5216 4.8449 4.8449 7.7256 7.7256 8.6776 8.6776 13.3373 13.3373 14.5279 14.5279 15.0460 15.0460 16.3023 16.3023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1868 0.7443 ( 1805 PWs) bands (ev): -17.0532 -17.0532 -12.1370 -12.1370 -6.1458 -6.1458 -3.8179 -3.8179 -2.1607 -2.1607 -1.4406 -1.4406 3.3745 3.3745 4.6091 4.6091 5.4693 5.4693 7.6193 7.6193 8.6403 8.6403 13.3326 13.3326 14.7611 14.7611 15.0220 15.0220 16.4390 16.4390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1868-0.7040 ( 1806 PWs) bands (ev): -17.0561 -17.0561 -12.1448 -12.1448 -6.1317 -6.1317 -3.7887 -3.7887 -2.1274 -2.1274 -1.4468 -1.4468 3.3618 3.3618 4.5948 4.5948 5.3611 5.3611 7.6351 7.6351 8.6521 8.6521 13.3331 13.3331 14.7192 14.7192 15.0369 15.0369 16.4874 16.4874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1868-0.5431 ( 1803 PWs) bands (ev): -17.0849 -17.0849 -12.1851 -12.1851 -6.0160 -6.0160 -3.6146 -3.6146 -1.8611 -1.8611 -1.4694 -1.4694 3.2564 3.2564 4.4908 4.4908 4.6611 4.6611 7.7677 7.7677 8.6641 8.6641 13.3414 13.3414 14.4599 14.4599 15.0201 15.0201 16.2443 16.2443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1868-0.3822 ( 1796 PWs) bands (ev): -17.1432 -17.1432 -12.1719 -12.1719 -5.8482 -5.8482 -3.5175 -3.5175 -1.6651 -1.6651 -1.3871 -1.3871 3.0986 3.0986 4.2387 4.2387 4.4124 4.4124 7.9618 7.9618 8.3869 8.3869 13.4037 13.4037 14.3334 14.3334 14.7326 14.7326 16.2501 16.2501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1868-0.2213 ( 1795 PWs) bands (ev): -17.2134 -17.2134 -12.0828 -12.0828 -5.6987 -5.6987 -3.5412 -3.5412 -1.6515 -1.6515 -1.4148 -1.4148 2.9615 2.9615 4.3656 4.3656 4.6949 4.6949 7.7874 7.7874 8.2078 8.2078 13.5223 13.5223 14.0354 14.0354 14.8373 14.8373 16.1539 16.1539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1868-0.0603 ( 1784 PWs) bands (ev): -17.2588 -17.2588 -11.9997 -11.9997 -5.6208 -5.6208 -3.5997 -3.5997 -1.7175 -1.7175 -1.4716 -1.4716 2.8893 2.8893 4.3889 4.3889 5.3487 5.3487 7.4093 7.4093 8.3104 8.3104 13.5863 13.5863 13.7060 13.7060 15.0016 15.0016 15.5409 15.5409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0877 0.3017 ( 1811 PWs) bands (ev): -17.1555 -17.1555 -12.1704 -12.1704 -5.6531 -5.6531 -3.6850 -3.6850 -1.8948 -1.8948 -1.4650 -1.4650 3.7329 3.7329 4.2965 4.2965 4.4169 4.4169 8.2430 8.2430 8.3782 8.3782 12.2790 12.2790 13.9105 13.9105 14.7026 14.7026 16.2075 16.2075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0877 0.4627 ( 1803 PWs) bands (ev): -17.1045 -17.1045 -12.2145 -12.2145 -5.7101 -5.7101 -3.7167 -3.7167 -1.9393 -1.9393 -1.5857 -1.5857 3.8062 3.8062 4.3075 4.3075 4.4332 4.4332 8.1558 8.1558 8.4947 8.4947 12.2622 12.2622 14.0778 14.0778 15.0788 15.0788 15.9917 15.9917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0877 0.6236 ( 1798 PWs) bands (ev): -17.0759 -17.0759 -12.1808 -12.1808 -5.7841 -5.7841 -3.8267 -3.8267 -2.0818 -2.0818 -1.8048 -1.8048 3.8639 3.8639 4.5204 4.5204 5.0022 5.0022 8.0377 8.0377 8.3327 8.3327 12.3393 12.3393 14.4124 14.4124 15.2829 15.2829 15.9596 15.9597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0877 0.7845 ( 1796 PWs) bands (ev): -17.0679 -17.0679 -12.1427 -12.1427 -5.8238 -5.8238 -3.9208 -3.9208 -2.2319 -2.2319 -1.8298 -1.8298 3.8890 3.8890 4.5846 4.5846 5.5003 5.5003 7.9840 7.9840 8.1896 8.1896 12.3872 12.3872 14.7563 14.7563 15.0798 15.0798 16.1791 16.1791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0877 0.9454 ( 1800 PWs) bands (ev): -17.0724 -17.0724 -12.1677 -12.1677 -5.7992 -5.7992 -3.8591 -3.8591 -2.1360 -2.1360 -1.8200 -1.8200 3.8737 3.8737 4.5444 4.5444 5.1817 5.1817 8.0167 8.0167 8.2807 8.2807 12.3576 12.3576 14.5140 14.5140 15.2472 15.2472 16.0140 16.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0877-0.5029 ( 1807 PWs) bands (ev): -17.0949 -17.0949 -12.2119 -12.2119 -5.7289 -5.7289 -3.7375 -3.7375 -1.9587 -1.9587 -1.6561 -1.6561 3.8230 3.8230 4.4100 4.4100 4.4852 4.4852 8.1229 8.1229 8.4751 8.4751 12.2772 12.2772 14.1401 14.1401 15.1782 15.1782 15.9473 15.9473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0877-0.3420 ( 1805 PWs) bands (ev): -17.1415 -17.1415 -12.1891 -12.1891 -5.6637 -5.6637 -3.6861 -3.6861 -1.9020 -1.9020 -1.4633 -1.4633 3.7504 3.7504 4.2351 4.2351 4.3911 4.3911 8.2435 8.2435 8.4198 8.4198 12.2638 12.2638 13.9661 13.9661 14.7542 14.7542 16.1632 16.1632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0877-0.1810 ( 1798 PWs) bands (ev): -17.1954 -17.1954 -12.1001 -12.1001 -5.6361 -5.6361 -3.7023 -3.7023 -1.9038 -1.9038 -1.5315 -1.5315 3.6909 3.6909 4.3542 4.3542 4.8629 4.8629 8.0287 8.0287 8.4050 8.4050 12.3379 12.3379 13.5957 13.5957 14.8428 14.8428 16.0727 16.0727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0877-0.0201 ( 1792 PWs) bands (ev): -17.2234 -17.2234 -12.0390 -12.0390 -5.6328 -5.6328 -3.7328 -3.7328 -1.9534 -1.9534 -1.5751 -1.5751 3.6653 3.6653 4.3769 4.3769 5.3787 5.3787 7.8224 7.8224 8.4515 8.4515 12.3818 12.3818 13.3206 13.3206 14.8890 14.8890 15.7526 15.7526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0877 0.1408 ( 1793 PWs) bands (ev): -17.2061 -17.2061 -12.0779 -12.0779 -5.6342 -5.6342 -3.7120 -3.7120 -1.9176 -1.9176 -1.5511 -1.5511 3.6809 3.6809 4.3619 4.3619 5.0433 5.0433 7.9515 7.9515 8.4226 8.4226 12.3548 12.3548 13.4905 13.4905 14.9176 14.9176 15.8781 15.8781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0407 0.4023 ( 1799 PWs) bands (ev): -17.1226 -17.1226 -12.1760 -12.1760 -5.7025 -5.7025 -3.7599 -3.7599 -2.0039 -2.0039 -1.6322 -1.6322 3.9432 3.9432 4.2534 4.2534 4.8220 4.8220 8.1911 8.1911 8.4488 8.4488 12.0947 12.0947 14.0549 14.0549 14.8172 14.8172 15.9816 15.9816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0407 0.5632 ( 1797 PWs) bands (ev): -17.0669 -17.0669 -12.1791 -12.1791 -5.6545 -5.6545 -3.9263 -3.9263 -2.1463 -2.1463 -1.9743 -1.9743 3.9517 3.9517 4.7568 4.7568 4.9542 4.9542 8.0416 8.0416 8.1241 8.1241 12.2036 12.2036 14.5077 14.5077 15.6335 15.6335 15.9169 15.9169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0407 0.7242 ( 1802 PWs) bands (ev): -17.0411 -17.0411 -12.1386 -12.1386 -5.6421 -5.6421 -4.0820 -4.0820 -2.4069 -2.4069 -2.0689 -2.0689 3.9581 3.9581 5.0115 5.0115 5.4640 5.4640 7.7983 7.7983 7.9589 7.9589 12.2950 12.2950 14.9512 14.9512 15.4520 15.4521 16.1372 16.1372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0407-0.2414 ( 1805 PWs) bands (ev): -17.1940 -17.1940 -12.0940 -12.0940 -5.7809 -5.7809 -3.6598 -3.6598 -1.8788 -1.8788 -1.5572 -1.5572 3.9227 3.9227 4.5470 4.5470 4.7687 4.7687 8.3294 8.3294 8.4432 8.4432 12.0809 12.0809 13.0990 13.0990 14.8422 14.8422 16.2169 16.2169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0407-0.0805 ( 1797 PWs) bands (ev): -17.2448 -17.2448 -12.0045 -12.0045 -5.8417 -5.8417 -3.6397 -3.6397 -1.8542 -1.8542 -1.5977 -1.5977 3.9105 3.9105 4.7293 4.7293 5.2376 5.2376 8.2506 8.2506 8.4444 8.4444 12.1109 12.1109 12.3740 12.3740 14.8748 14.8748 15.8476 15.8476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1690 0.5029 ( 1801 PWs) bands (ev): -17.0700 -17.0700 -12.1561 -12.1561 -5.8112 -5.8112 -3.8878 -3.8878 -2.1822 -2.1822 -1.8267 -1.8267 3.8813 3.8813 4.5638 4.5638 5.3332 5.3332 8.0005 8.0005 8.2370 8.2370 12.3721 12.3721 14.6116 14.6116 15.1911 15.1911 16.0762 16.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1690 0.6638 ( 1798 PWs) bands (ev): -17.0263 -17.0263 -12.1264 -12.1264 -5.7022 -5.7022 -4.1122 -4.1122 -2.5092 -2.5092 -2.0076 -2.0076 3.8501 3.8501 5.2414 5.2414 5.4811 5.4811 7.4773 7.4773 8.1285 8.1285 12.5026 12.5026 15.0560 15.0560 15.5686 15.5686 16.0072 16.0072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1690 0.8247 ( 1800 PWs) bands (ev): -17.0151 -17.0151 -12.1059 -12.1059 -5.6717 -5.6717 -4.1956 -4.1956 -2.6410 -2.6410 -2.0352 -2.0352 3.8411 3.8411 5.3964 5.3964 5.6629 5.6629 7.3110 7.3110 8.0959 8.0959 12.5435 12.5435 15.2918 15.2918 15.4575 15.4575 15.7067 15.7067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1690 0.9857 ( 1796 PWs) bands (ev): -17.0340 -17.0340 -12.1365 -12.1365 -5.7225 -5.7225 -4.0630 -4.0630 -2.4307 -2.4307 -1.9834 -1.9834 3.8560 3.8560 5.0934 5.0934 5.4332 5.4332 7.5853 7.5853 8.1494 8.1494 12.4764 12.4764 14.9450 14.9450 15.5879 15.5879 16.1683 16.1683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1690 1.1466 ( 1803 PWs) bands (ev): -17.0862 -17.0862 -12.1544 -12.1544 -5.8483 -5.8483 -3.8280 -3.8280 -2.1144 -2.1144 -1.7504 -1.7504 3.8921 3.8921 4.4252 4.4252 5.3037 5.3037 8.1418 8.1418 8.2731 8.2731 12.3344 12.3344 14.4632 14.4632 14.8933 14.8933 16.0676 16.0676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1690-0.3017 ( 1803 PWs) bands (ev): -17.1631 -17.1631 -12.0943 -12.0943 -6.0111 -6.0111 -3.6278 -3.6278 -1.8874 -1.8874 -1.5625 -1.5625 3.9318 3.9318 4.3814 4.3814 5.2117 5.2117 8.4107 8.4107 8.5341 8.5341 12.2265 12.2265 13.0361 13.0361 14.8435 14.8435 16.0966 16.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1690-0.1408 ( 1805 PWs) bands (ev): -17.2317 -17.2317 -11.9924 -11.9924 -6.1423 -6.1423 -3.5392 -3.5392 -1.7173 -1.7173 -1.6277 -1.6277 3.9538 3.9538 4.9840 4.9840 5.2008 5.2008 8.5185 8.5185 8.5679 8.5679 11.8881 11.8881 12.2069 12.2069 14.9428 14.9428 16.0206 16.0207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1690 0.0201 ( 1806 PWs) bands (ev): -17.2542 -17.2542 -11.9513 -11.9513 -6.1834 -6.1834 -3.5300 -3.5300 -1.7139 -1.7139 -1.6222 -1.6222 3.9611 3.9611 5.1318 5.1318 5.3745 5.3745 8.5206 8.5206 8.5673 8.5673 11.5449 11.5449 12.2078 12.2078 14.6253 14.6253 16.4896 16.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1690 0.1810 ( 1805 PWs) bands (ev): -17.2176 -17.2176 -12.0162 -12.0162 -6.1163 -6.1163 -3.5503 -3.5503 -1.7475 -1.7475 -1.6071 -1.6071 3.9493 3.9493 4.8272 4.8272 5.1891 5.1891 8.4992 8.4992 8.5769 8.5769 12.1080 12.1080 12.2091 12.2091 15.0421 15.0421 15.8940 15.8940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1690 0.3420 ( 1799 PWs) bands (ev): -17.1430 -17.1430 -12.1166 -12.1166 -5.9705 -5.9705 -3.6691 -3.6691 -1.9412 -1.9412 -1.5787 -1.5787 3.9242 3.9242 4.3068 4.3068 5.2294 5.2294 8.3746 8.3746 8.4764 8.4764 12.2440 12.2440 13.4109 13.4109 14.7549 14.7549 16.1687 16.1687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2974 0.6035 ( 1799 PWs) bands (ev): -17.0282 -17.0282 -12.1228 -12.1228 -5.9017 -5.9017 -4.0292 -4.0292 -2.4438 -2.4438 -1.7536 -1.7536 3.6039 3.6039 5.0493 5.0493 5.5947 5.5947 7.3338 7.3338 8.3975 8.3975 12.9258 12.9258 14.9642 14.9642 15.8499 15.8499 16.0977 16.0977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2974 0.7644 ( 1791 PWs) bands (ev): -17.0068 -17.0068 -12.0879 -12.0879 -5.8095 -5.8095 -4.1903 -4.1903 -2.6991 -2.6991 -1.8235 -1.8235 3.5683 3.5683 5.5112 5.5112 5.7512 5.7512 6.9491 6.9491 8.3456 8.3456 13.0076 13.0076 15.2374 15.2374 15.5269 15.5269 15.9862 15.9862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2974 0.9253 ( 1800 PWs) bands (ev): -17.0137 -17.0137 -12.1023 -12.1023 -5.8410 -5.8410 -4.1319 -4.1319 -2.6073 -2.6073 -1.8029 -1.8029 3.5805 3.5805 5.3678 5.3678 5.6656 5.6656 7.0792 7.0792 8.3634 8.3634 12.9797 12.9797 15.1330 15.1330 15.7530 15.7530 15.9762 15.9762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2974 1.0862 ( 1801 PWs) bands (ev): -17.0509 -17.0509 -12.1372 -12.1372 -5.9863 -5.9863 -3.9021 -3.9021 -2.2503 -2.2503 -1.6665 -1.6665 3.6369 3.6369 4.6823 4.6823 5.5353 5.5353 7.6743 7.6743 8.4445 8.4445 12.8511 12.8511 14.7987 14.7987 15.2568 15.2568 16.3302 16.3302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2974 1.2472 ( 1798 PWs) bands (ev): -17.1181 -17.1181 -12.1106 -12.1106 -6.1933 -6.1933 -3.6491 -3.6491 -1.9320 -1.9320 -1.4594 -1.4594 3.7200 3.7200 4.3259 4.3259 5.4327 5.4327 8.3526 8.3526 8.5586 8.5586 12.6906 12.6906 13.4001 13.4001 14.7765 14.7765 16.1840 16.1840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2974-0.2012 ( 1804 PWs) bands (ev): -17.1920 -17.1920 -12.0159 -12.0159 -6.3803 -6.3803 -3.4951 -3.4951 -1.7658 -1.7658 -1.4134 -1.4134 3.7906 3.7906 4.7665 4.7665 5.3825 5.3825 8.6522 8.6522 8.6848 8.6848 11.9276 11.9276 12.6086 12.6086 15.1620 15.1620 15.8649 15.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2974-0.0402 ( 1812 PWs) bands (ev): -17.2338 -17.2338 -11.9420 -11.9420 -6.4750 -6.4750 -3.4632 -3.4632 -1.7571 -1.7571 -1.3833 -1.3833 3.8256 3.8256 5.2461 5.2461 5.4447 5.4447 8.6994 8.6994 8.7272 8.7272 11.2234 11.2234 12.5869 12.5869 14.7062 14.7062 16.7948 16.7948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2974 0.1207 ( 1810 PWs) bands (ev): -17.2191 -17.2191 -11.9694 -11.9694 -6.4424 -6.4424 -3.4692 -3.4692 -1.7518 -1.7518 -1.3995 -1.3995 3.8135 3.8135 5.0826 5.0826 5.3920 5.3920 8.6863 8.6863 8.7188 8.7188 11.4640 11.4640 12.5932 12.5932 14.9282 14.9282 16.3633 16.3633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2974 0.2816 ( 1797 PWs) bands (ev): -17.1566 -17.1566 -12.0676 -12.0676 -6.2945 -6.2945 -3.5545 -3.5545 -1.8265 -1.8265 -1.4206 -1.4206 3.7589 3.7589 4.4674 4.4674 5.3987 5.3987 8.5654 8.5654 8.6168 8.6168 12.5767 12.5767 12.6471 12.6471 15.0012 15.0012 15.9223 15.9223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2974 0.4425 ( 1805 PWs) bands (ev): -17.0816 -17.0816 -12.1348 -12.1348 -6.0869 -6.0869 -3.7698 -3.7698 -2.0734 -2.0734 -1.5528 -1.5528 3.6770 3.6770 4.4077 4.4077 5.4801 5.4801 8.0374 8.0374 8.4999 8.4999 12.7669 12.7669 14.3213 14.3213 14.7157 14.7157 16.3486 16.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6012-0.1006 ( 1801 PWs) bands (ev): -17.0226 -17.0226 -12.0953 -12.0953 -5.9284 -5.9284 -4.0630 -4.0630 -2.5583 -2.5583 -1.6021 -1.6021 3.2674 3.2674 5.3796 5.3796 5.5969 5.5969 6.8270 6.8270 8.5861 8.5861 13.4943 13.4943 15.1612 15.1612 15.7569 15.7569 16.3475 16.3475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6012 0.0603 ( 1797 PWs) bands (ev): -17.0203 -17.0203 -12.0872 -12.0872 -5.9103 -5.9103 -4.0916 -4.0916 -2.6035 -2.6035 -1.6123 -1.6123 3.2592 3.2592 5.4198 5.4198 5.6801 5.6801 6.7525 6.7525 8.5800 8.5800 13.5079 13.5079 15.2193 15.2193 15.6349 15.6349 16.3376 16.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6012 0.2213 ( 1806 PWs) bands (ev): -17.0377 -17.0377 -12.1294 -12.1294 -6.0315 -6.0315 -3.9147 -3.9147 -2.3202 -2.3202 -1.5312 -1.5312 3.3148 3.3148 4.9526 4.9526 5.4252 5.4252 7.2472 7.2472 8.6199 8.6199 13.4145 13.4145 14.8948 14.8948 15.8937 15.8937 16.3314 16.3314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6012 0.3822 ( 1808 PWs) bands (ev): -17.0813 -17.0813 -12.1418 -12.1418 -6.2455 -6.2455 -3.6633 -3.6633 -1.9587 -1.9587 -1.3520 -1.3520 3.4172 3.4172 4.3655 4.3655 5.3040 5.3040 8.0361 8.0361 8.6882 8.6882 13.2419 13.2419 14.0740 14.0740 14.6929 14.6929 16.4871 16.4871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6012 0.5431 ( 1802 PWs) bands (ev): -17.1436 -17.1436 -12.0744 -12.0744 -6.4673 -6.4673 -3.4786 -3.4786 -1.7714 -1.7714 -1.2469 -1.2469 3.5294 3.5294 4.5441 4.5441 5.2289 5.2289 8.6176 8.6176 8.7579 8.7579 12.4600 12.4600 13.1094 13.1094 15.0731 15.0731 15.9913 15.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6012-0.9052 ( 1801 PWs) bands (ev): -17.1935 -17.1935 -11.9844 -11.9844 -6.6123 -6.6123 -3.4305 -3.4305 -1.7716 -1.7716 -1.1897 -1.1897 3.6030 3.6030 5.1038 5.1038 5.2911 5.2911 8.7825 8.7825 8.8124 8.8124 11.4685 11.4685 13.0557 13.0557 15.1989 15.1989 16.1672 16.1672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6012-0.7443 ( 1805 PWs) bands (ev): -17.1999 -17.1999 -11.9711 -11.9711 -6.6297 -6.6297 -3.4312 -3.4312 -1.7782 -1.7782 -1.1790 -1.1790 3.6119 3.6119 5.1405 5.1405 5.3637 5.3637 8.7903 8.7903 8.8184 8.8184 11.3511 11.3511 13.0505 13.0505 15.0825 15.0825 16.3854 16.3854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6012-0.5834 ( 1802 PWs) bands (ev): -17.1587 -17.1587 -12.0499 -12.0499 -6.5134 -6.5134 -3.4545 -3.4545 -1.7595 -1.7595 -1.2333 -1.2333 3.5528 3.5528 4.6958 4.6958 5.2226 5.2226 8.6919 8.6919 8.7734 8.7734 12.1418 12.1418 13.0897 13.0897 15.2722 15.2722 15.8285 15.8285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6012-0.4224 ( 1804 PWs) bands (ev): -17.0961 -17.0961 -12.1320 -12.1320 -6.3039 -6.3039 -3.6062 -3.6062 -1.8914 -1.8914 -1.3125 -1.3125 3.4464 3.4464 4.3281 4.3281 5.2793 5.2793 8.2193 8.2193 8.7065 8.7065 13.1983 13.1983 13.6349 13.6349 14.7150 14.7150 16.4137 16.4137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6012-0.2615 ( 1805 PWs) bands (ev): -17.0460 -17.0460 -12.1389 -12.1389 -6.0792 -6.0792 -3.8528 -3.8528 -2.2232 -2.2232 -1.4922 -1.4922 3.3370 3.3370 4.7653 4.7653 5.3922 5.3922 7.4352 7.4352 8.6353 8.6353 13.3760 13.3760 14.8037 14.8037 15.4848 15.4848 16.4288 16.4288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4728-0.0000 ( 1803 PWs) bands (ev): -17.0568 -17.0568 -12.0893 -12.0893 -5.8868 -5.8868 -3.9520 -3.9520 -2.4201 -2.4201 -1.5472 -1.5472 3.0611 3.0611 5.0721 5.0721 5.6683 5.6683 6.7199 6.7199 8.6934 8.6934 13.7853 13.7853 15.2920 15.2920 15.6574 15.6575 16.1992 16.1992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4728 0.1609 ( 1807 PWs) bands (ev): -17.0587 -17.0587 -12.1239 -12.1239 -5.9584 -5.9584 -3.8496 -3.8496 -2.2607 -2.2607 -1.5050 -1.5050 3.0986 3.0986 5.0082 5.0082 5.2416 5.2416 7.0223 7.0223 8.7019 8.7019 13.7318 13.7318 14.9945 14.9945 15.9828 15.9828 16.3204 16.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4728 0.3219 ( 1817 PWs) bands (ev): -17.0726 -17.0726 -12.1711 -12.1711 -6.1460 -6.1460 -3.6357 -3.6357 -1.9316 -1.9316 -1.3599 -1.3599 3.1992 3.1992 4.4716 4.4716 4.9303 4.9303 7.7552 7.7552 8.7213 8.7213 13.5732 13.5732 14.5905 14.5905 14.8100 14.8100 16.5001 16.5001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4728 0.4828 ( 1802 PWs) bands (ev): -17.1073 -17.1073 -12.1479 -12.1479 -6.3753 -6.3753 -3.4620 -3.4620 -1.7255 -1.7255 -1.2299 -1.2299 3.3319 3.3319 4.3626 4.3626 4.8385 4.8385 8.4627 8.4627 8.7412 8.7412 13.3288 13.3288 13.4108 13.4108 14.6321 14.6321 16.4984 16.4984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4728 0.6437 ( 1793 PWs) bands (ev): -17.1486 -17.1486 -12.0646 -12.0646 -6.5569 -6.5569 -3.4223 -3.4223 -1.7393 -1.7393 -1.1613 -1.1613 3.4411 3.4411 4.7697 4.7697 5.0083 5.0083 8.7289 8.7289 8.7925 8.7925 12.2206 12.2206 13.3188 13.3188 15.2261 15.2261 15.9163 15.9164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4728-0.8046 ( 1794 PWs) bands (ev): -17.1673 -17.1673 -12.0173 -12.0173 -6.6252 -6.6252 -3.4466 -3.4466 -1.7839 -1.7839 -1.1168 -1.1168 3.4824 3.4824 4.7896 4.7896 5.4008 5.4008 8.7406 8.7406 8.8248 8.8248 11.8003 11.8003 13.2965 13.2965 15.4706 15.4706 15.6254 15.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3444 0.1006 ( 1794 PWs) bands (ev): -17.1098 -17.1098 -12.1086 -12.1086 -5.7972 -5.7972 -3.7764 -3.7764 -2.0721 -2.0721 -1.6230 -1.6230 3.1120 3.1120 4.6032 4.6032 5.3765 5.3765 7.0792 7.0792 8.6576 8.6576 13.5141 13.5141 15.0464 15.0464 15.6082 15.6082 15.8219 15.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3444 0.2615 ( 1803 PWs) bands (ev): -17.0988 -17.0988 -12.1756 -12.1756 -5.9295 -5.9295 -3.6197 -3.6197 -1.8410 -1.8410 -1.5084 -1.5084 3.1911 3.1911 4.5081 4.5081 4.6400 4.6400 7.6357 7.6357 8.6376 8.6376 13.3933 13.3933 14.5055 14.5055 15.1531 15.1531 16.1528 16.1528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3444 0.4224 ( 1804 PWs) bands (ev): -17.0978 -17.0978 -12.2032 -12.2032 -6.1315 -6.1315 -3.4787 -3.4787 -1.6758 -1.6758 -1.3541 -1.3541 3.3172 3.3172 4.2464 4.2464 4.4424 4.4424 8.3107 8.3107 8.6077 8.6077 13.2179 13.2179 14.1323 14.1323 14.4516 14.4516 16.3553 16.3553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3444 0.5834 ( 1799 PWs) bands (ev): -17.1141 -17.1141 -12.1506 -12.1506 -6.3241 -6.3241 -3.4592 -3.4592 -1.7017 -1.7017 -1.3114 -1.3114 3.4435 3.4435 4.3977 4.3977 4.7374 4.7374 8.5295 8.5295 8.7043 8.7043 13.1362 13.1362 13.2994 13.2994 14.6180 14.6180 16.5506 16.5506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3444 0.7443 ( 1798 PWs) bands (ev): -17.1305 -17.1305 -12.0859 -12.0859 -6.4323 -6.4323 -3.5275 -3.5275 -1.8165 -1.8165 -1.2509 -1.2509 3.5140 3.5140 4.4292 4.4292 5.3517 5.3517 8.5104 8.5104 8.7405 8.7405 12.7321 12.7321 13.1340 13.1340 14.9622 14.9622 16.0330 16.0330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3444-0.7040 ( 1799 PWs) bands (ev): -17.1277 -17.1277 -12.0973 -12.0973 -6.4161 -6.4161 -3.5123 -3.5123 -1.7971 -1.7971 -1.2620 -1.2620 3.5034 3.5034 4.4234 4.4234 5.2411 5.2411 8.5140 8.5140 8.7416 8.7416 12.8164 12.8164 13.1359 13.1359 14.9060 14.9060 16.1534 16.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3444-0.5431 ( 1801 PWs) bands (ev): -17.1091 -17.1091 -12.1690 -12.1690 -6.2814 -6.2814 -3.4507 -3.4507 -1.6735 -1.6735 -1.3249 -1.3249 3.4156 3.4156 4.3844 4.3844 4.5762 4.5762 8.5287 8.5287 8.6659 8.6659 13.1487 13.1487 13.5070 13.5070 14.5210 14.5210 16.5116 16.5117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3444-0.3822 ( 1806 PWs) bands (ev): -17.0963 -17.0963 -12.2042 -12.2042 -6.0786 -6.0786 -3.5053 -3.5053 -1.7039 -1.7039 -1.3784 -1.3784 3.2831 3.2831 4.2629 4.2629 4.4550 4.4550 8.1609 8.1609 8.6141 8.6141 13.2572 13.2572 14.2416 14.2416 14.5893 14.5893 16.3104 16.3104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3444-0.2213 ( 1798 PWs) bands (ev): -17.1014 -17.1014 -12.1587 -12.1587 -5.8873 -5.8873 -3.6632 -3.6632 -1.9016 -1.9016 -1.5502 -1.5502 3.1658 3.1658 4.5373 4.5373 4.8273 4.8273 7.4658 7.4658 8.6442 8.6442 13.4333 13.4333 14.6271 14.6271 15.3115 15.3115 16.0817 16.0817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3444-0.0603 ( 1796 PWs) bands (ev): -17.1117 -17.1117 -12.0978 -12.0978 -5.7815 -5.7815 -3.7996 -3.7996 -2.1071 -2.1071 -1.6328 -1.6328 3.1026 3.1026 4.6159 4.6159 5.4946 5.4946 7.0092 7.0092 8.6598 8.6598 13.5274 13.5274 15.1831 15.1831 15.5613 15.5613 15.8226 15.8226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2161 0.2012 ( 1798 PWs) bands (ev): -17.1503 -17.1503 -12.1424 -12.1424 -5.6992 -5.6992 -3.6695 -3.6695 -1.8406 -1.8406 -1.5850 -1.5850 3.3891 3.3891 4.2793 4.2793 4.8295 4.8295 7.7160 7.7160 8.5061 8.5061 12.8570 12.8570 14.3304 14.3304 14.9450 14.9450 15.9798 15.9798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2161 0.3621 ( 1805 PWs) bands (ev): -17.1176 -17.1176 -12.2128 -12.2128 -5.8294 -5.8294 -3.5739 -3.5739 -1.7724 -1.7724 -1.4224 -1.4224 3.4842 3.4842 4.1853 4.1853 4.2961 4.2961 8.2336 8.2336 8.4476 8.4476 12.7284 12.7284 14.0822 14.0822 14.8309 14.8309 16.1915 16.1915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2161 0.5230 ( 1804 PWs) bands (ev): -17.0992 -17.0992 -12.2074 -12.2074 -5.9890 -5.9890 -3.5674 -3.5674 -1.7807 -1.7807 -1.4848 -1.4848 3.5989 3.5989 4.2401 4.2401 4.5013 4.5013 8.2925 8.2925 8.5912 8.5912 12.6806 12.6806 14.0565 14.0565 14.6293 14.6293 16.2313 16.2313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2161 0.6839 ( 1803 PWs) bands (ev): -17.0980 -17.0980 -12.1479 -12.1479 -6.1094 -6.1094 -3.6632 -3.6632 -1.9412 -1.9412 -1.5099 -1.5099 3.6789 3.6789 4.3147 4.3147 5.2061 5.2061 8.2235 8.2235 8.5631 8.5631 12.7144 12.7144 13.9291 13.9291 14.6717 14.6717 16.3624 16.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2161 0.8449 ( 1804 PWs) bands (ev): -17.0991 -17.0991 -12.1281 -12.1281 -6.1366 -6.1366 -3.7016 -3.7016 -1.9917 -1.9917 -1.5015 -1.5015 3.6963 3.6963 4.3358 4.3358 5.4254 5.4254 8.2072 8.2072 8.5335 8.5335 12.7252 12.7252 13.8604 13.8604 14.7189 14.7189 16.3126 16.3126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2161-0.6035 ( 1805 PWs) bands (ev): -17.0973 -17.0973 -12.1788 -12.1788 -6.0583 -6.0583 -3.6089 -3.6089 -1.8551 -1.8551 -1.5134 -1.5134 3.6456 3.6456 4.2798 4.2798 4.8531 4.8531 8.2539 8.2539 8.5972 8.5972 12.6961 12.6961 14.0244 14.0244 14.6074 14.6074 16.2884 16.2884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2161-0.4425 ( 1807 PWs) bands (ev): -17.1057 -17.1057 -12.2211 -12.2211 -5.9097 -5.9097 -3.5554 -3.5554 -1.7597 -1.7597 -1.4304 -1.4304 3.5427 3.5427 4.1874 4.1874 4.3042 4.3042 8.3223 8.3223 8.5109 8.5109 12.6872 12.6872 14.0432 14.0432 14.7372 14.7372 16.2099 16.2099 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 = 0.3750-0.2161-0.2816 ( 1802 PWs) bands (ev): -17.1334 -17.1334 -12.1837 -12.1837 -5.7570 -5.7570 -3.6155 -3.6155 -1.7989 -1.7989 -1.4894 -1.4894 3.4318 3.4318 4.2409 4.2409 4.4761 4.4761 7.9848 7.9848 8.4730 8.4730 12.7930 12.7930 14.1941 14.1941 14.8829 14.8829 16.1288 16.1288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2161-0.1207 ( 1791 PWs) bands (ev): -17.1645 -17.1645 -12.1027 -12.1027 -5.6597 -5.6597 -3.7214 -3.7214 -1.8985 -1.8985 -1.6492 -1.6492 3.3587 3.3587 4.3120 4.3120 5.1965 5.1965 7.5016 7.5016 8.5310 8.5310 12.9041 12.9041 14.4346 14.4346 15.0658 15.0658 15.7258 15.7258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2161 0.0402 ( 1791 PWs) bands (ev): -17.1725 -17.1725 -12.0785 -12.0785 -5.6399 -5.6399 -3.7539 -3.7539 -1.9426 -1.9426 -1.6737 -1.6737 3.3429 3.3429 4.3317 4.3317 5.4283 5.4283 7.3855 7.3855 8.5441 8.5441 12.9282 12.9282 14.5212 14.5212 15.0793 15.0793 15.6128 15.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1169-0.4023 ( 1802 PWs) bands (ev): -17.1096 -17.1096 -12.2355 -12.2355 -5.6775 -5.6775 -3.7114 -3.7114 -1.9513 -1.9513 -1.4520 -1.4520 3.9550 3.9550 4.1289 4.1289 4.2666 4.2666 8.3895 8.3895 8.5114 8.5114 12.0089 12.0089 13.8814 13.8814 14.9062 14.9062 16.0921 16.0921 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 =-0.5000 0.1169-0.2414 ( 1802 PWs) bands (ev): -17.1186 -17.1186 -12.1945 -12.1945 -5.6949 -5.6949 -3.7431 -3.7431 -1.9826 -1.9826 -1.5879 -1.5879 3.9450 3.9450 4.2328 4.2328 4.6352 4.6352 8.2600 8.2600 8.4566 8.4566 12.0710 12.0710 14.0124 14.0124 14.8332 14.8332 16.0155 16.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1169-0.0805 ( 1800 PWs) bands (ev): -17.1331 -17.1331 -12.1271 -12.1271 -5.7223 -5.7223 -3.8117 -3.8117 -2.0806 -2.0806 -1.7043 -1.7043 3.9400 3.9400 4.3020 4.3020 5.3168 5.3168 8.0176 8.0176 8.4371 8.4371 12.1478 12.1478 14.1251 14.1251 14.7892 14.7892 15.9124 15.9124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2453-0.3017 ( 1807 PWs) bands (ev): -17.0949 -17.0949 -12.2119 -12.2119 -5.7289 -5.7289 -3.7375 -3.7375 -1.9587 -1.9587 -1.6561 -1.6561 3.8230 3.8230 4.4100 4.4100 4.4853 4.4853 8.1229 8.1229 8.4751 8.4751 12.2772 12.2772 14.1401 14.1401 15.1782 15.1782 15.9473 15.9473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2453-0.1408 ( 1799 PWs) bands (ev): -17.0918 -17.0918 -12.1545 -12.1545 -5.6546 -5.6546 -3.8834 -3.8834 -2.0995 -2.0995 -1.8988 -1.8988 3.7814 3.7814 4.5526 4.5526 5.1753 5.1753 7.6658 7.6658 8.4364 8.4364 12.4004 12.4004 14.5983 14.5983 15.5135 15.5135 15.7563 15.7563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2453 0.0201 ( 1804 PWs) bands (ev): -17.0932 -17.0932 -12.1257 -12.1257 -5.6358 -5.6358 -3.9440 -3.9440 -2.1929 -2.1929 -1.9342 -1.9342 3.7691 3.7691 4.5914 4.5914 5.5000 5.5000 7.5102 7.5102 8.4246 8.4246 12.4398 12.4398 14.9413 14.9413 15.2148 15.2148 15.9729 15.9729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2453 0.1810 ( 1799 PWs) bands (ev): -17.0915 -17.0915 -12.1701 -12.1701 -5.6677 -5.6677 -3.8491 -3.8491 -2.0543 -2.0543 -1.8625 -1.8625 3.7893 3.7893 4.5294 4.5294 4.9928 4.9928 7.7639 7.7639 8.4439 8.4439 12.3752 12.3752 14.4723 14.4723 15.5311 15.5311 15.7392 15.7392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2453 0.3420 ( 1803 PWs) bands (ev): -17.0983 -17.0983 -12.2188 -12.2188 -5.7562 -5.7562 -3.7033 -3.7033 -1.9341 -1.9341 -1.5858 -1.5858 3.8371 3.8371 4.3004 4.3004 4.4432 4.4432 8.2363 8.2363 8.4889 8.4889 12.2444 12.2444 14.0576 14.0576 15.0190 15.0190 16.0176 16.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2453-1.1064 ( 1795 PWs) bands (ev): -17.1246 -17.1246 -12.1918 -12.1918 -5.8838 -5.8838 -3.6125 -3.6125 -1.8467 -1.8467 -1.5016 -1.5016 3.8917 3.8917 4.3017 4.3017 4.4349 4.4349 8.4585 8.4585 8.5614 8.5614 12.1826 12.1826 13.7365 13.7365 14.5460 14.5460 16.2514 16.2514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2453-0.9454 ( 1802 PWs) bands (ev): -17.1572 -17.1572 -12.1112 -12.1112 -5.9937 -5.9937 -3.6179 -3.6179 -1.8669 -1.8669 -1.5628 -1.5628 3.9265 3.9265 4.3739 4.3739 5.0582 5.0582 8.4336 8.4336 8.5366 8.5366 12.2176 12.2176 13.1434 13.1434 14.7852 14.7852 16.2350 16.2350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2453-0.7845 ( 1798 PWs) bands (ev): -17.1693 -17.1693 -12.0757 -12.0757 -6.0291 -6.0291 -3.6412 -3.6412 -1.9128 -1.9128 -1.5584 -1.5584 3.9372 3.9372 4.3902 4.3902 5.3847 5.3847 8.3820 8.3820 8.5329 8.5329 12.2362 12.2362 12.9245 12.9245 14.8820 14.8820 15.9407 15.9407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2453-0.6236 ( 1801 PWs) bands (ev): -17.1500 -17.1500 -12.1312 -12.1312 -5.9715 -5.9715 -3.6092 -3.6092 -1.8478 -1.8478 -1.5573 -1.5573 3.9196 3.9196 4.3653 4.3653 4.8810 4.8810 8.4543 8.4543 8.5428 8.5428 12.2070 12.2070 13.2785 13.2785 14.7062 14.7062 16.3132 16.3132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2453-0.4627 ( 1799 PWs) bands (ev): -17.1165 -17.1165 -12.2065 -12.2065 -5.8509 -5.8509 -3.6265 -3.6265 -1.8644 -1.8644 -1.4916 -1.4916 3.8801 3.8801 4.2373 4.2373 4.4061 4.4061 8.4380 8.4380 8.5482 8.5482 12.1850 12.1850 13.8483 13.8483 14.5940 14.5940 16.2017 16.2017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3737-0.2012 ( 1800 PWs) bands (ev): -17.0591 -17.0591 -12.1541 -12.1541 -5.8371 -5.8371 -3.8691 -3.8691 -2.1953 -2.1953 -1.7707 -1.7707 3.5416 3.5416 4.9197 4.9197 5.0572 5.0572 7.4420 7.4420 8.5227 8.5227 12.8911 12.8911 14.7486 14.7486 15.7334 15.7334 16.1721 16.1721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3737-0.0402 ( 1799 PWs) bands (ev): -17.0510 -17.0510 -12.1102 -12.1102 -5.7534 -5.7534 -4.0128 -4.0128 -2.4182 -2.4182 -1.8418 -1.8418 3.5025 3.5025 5.0470 5.0470 5.5798 5.5798 7.0686 7.0686 8.4922 8.4922 12.9726 12.9726 15.2311 15.2311 15.4811 15.4811 15.9849 15.9849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3737 0.1207 ( 1800 PWs) bands (ev): -17.0533 -17.0533 -12.1276 -12.1276 -5.7819 -5.7819 -3.9599 -3.9599 -2.3366 -2.3366 -1.8215 -1.8215 3.5159 3.5159 5.0163 5.0163 5.3672 5.3672 7.1966 7.1966 8.5028 8.5028 12.9450 12.9450 15.0060 15.0060 15.6568 15.6568 16.2054 16.2054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3737 0.2816 ( 1804 PWs) bands (ev): -17.0698 -17.0698 -12.1767 -12.1767 -5.9150 -5.9150 -3.7615 -3.7615 -2.0399 -2.0399 -1.6771 -1.6771 3.5778 3.5778 4.5998 4.5998 4.9416 4.9416 7.7649 7.7649 8.5496 8.5496 12.8163 12.8163 14.5060 14.5060 15.3162 15.3162 16.1065 16.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3737 0.4425 ( 1802 PWs) bands (ev): -17.1091 -17.1091 -12.1684 -12.1684 -6.1083 -6.1083 -3.5677 -3.5677 -1.8060 -1.8060 -1.4830 -1.4830 3.6693 3.6693 4.2789 4.2789 4.8315 4.8315 8.3835 8.3835 8.6142 8.6142 12.6645 12.6645 13.7289 13.7289 14.5743 14.5743 16.3601 16.3601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3737-1.0058 ( 1798 PWs) bands (ev): -17.1597 -17.1597 -12.0875 -12.0875 -6.2858 -6.2858 -3.4827 -3.4827 -1.7063 -1.7063 -1.4684 -1.4684 3.7492 3.7492 4.7055 4.7055 4.8495 4.8495 8.6240 8.6240 8.6843 8.6843 12.5462 12.5462 12.6224 12.6224 14.9723 14.9723 16.2284 16.2284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3737-0.8449 ( 1802 PWs) bands (ev): -17.1905 -17.1905 -12.0193 -12.0193 -6.3764 -6.3764 -3.4935 -3.4935 -1.7620 -1.7620 -1.4169 -1.4169 3.7889 3.7889 4.7657 4.7657 5.3527 5.3527 8.6521 8.6521 8.6854 8.6854 11.9540 11.9540 12.6086 12.6086 15.1793 15.1793 15.8560 15.8560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3737-0.6839 ( 1804 PWs) bands (ev): -17.1796 -17.1796 -12.0449 -12.0449 -6.3452 -6.3452 -3.4842 -3.4842 -1.7347 -1.7347 -1.4410 -1.4410 3.7752 3.7752 4.7588 4.7588 5.1372 5.1372 8.6467 8.6467 8.6900 8.6900 12.1611 12.1611 12.6089 12.6089 15.1950 15.1950 15.9026 15.9026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3737-0.5230 ( 1798 PWs) bands (ev): -17.1348 -17.1348 -12.1333 -12.1333 -6.2041 -6.2041 -3.5082 -3.5082 -1.7292 -1.7292 -1.4695 -1.4695 3.7132 3.7132 4.4416 4.4416 4.8053 4.8053 8.5565 8.5565 8.6512 8.6512 12.6234 12.6234 13.1045 13.1045 14.7047 14.7047 16.4938 16.4938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3737-0.3621 ( 1805 PWs) bands (ev): -17.0867 -17.0867 -12.1835 -12.1835 -6.0085 -6.0085 -3.6560 -3.6560 -1.9099 -1.9099 -1.5605 -1.5605 3.6219 3.6219 4.3386 4.3386 4.8790 4.8790 8.1021 8.1021 8.5808 8.5808 12.7337 12.7337 14.2484 14.2484 14.7557 14.7557 16.2205 16.2205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5020-0.1006 ( 1801 PWs) bands (ev): -17.0226 -17.0226 -12.0953 -12.0953 -5.9284 -5.9284 -4.0630 -4.0630 -2.5583 -2.5583 -1.6021 -1.6021 3.2674 3.2674 5.3796 5.3796 5.5969 5.5969 6.8270 6.8270 8.5861 8.5861 13.4943 13.4943 15.1612 15.1612 15.7569 15.7569 16.3475 16.3475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5020 0.0603 ( 1797 PWs) bands (ev): -17.0203 -17.0203 -12.0872 -12.0872 -5.9103 -5.9103 -4.0916 -4.0916 -2.6035 -2.6035 -1.6123 -1.6123 3.2592 3.2592 5.4198 5.4198 5.6801 5.6801 6.7525 6.7525 8.5800 8.5800 13.5079 13.5079 15.2193 15.2193 15.6349 15.6349 16.3376 16.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5020 0.2213 ( 1806 PWs) bands (ev): -17.0377 -17.0377 -12.1294 -12.1294 -6.0315 -6.0315 -3.9147 -3.9147 -2.3202 -2.3202 -1.5312 -1.5312 3.3148 3.3148 4.9526 4.9526 5.4252 5.4252 7.2472 7.2472 8.6199 8.6199 13.4145 13.4145 14.8948 14.8948 15.8937 15.8937 16.3314 16.3314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5020 0.3822 ( 1808 PWs) bands (ev): -17.0813 -17.0813 -12.1418 -12.1418 -6.2455 -6.2455 -3.6633 -3.6633 -1.9587 -1.9587 -1.3520 -1.3520 3.4172 3.4172 4.3655 4.3655 5.3040 5.3040 8.0361 8.0361 8.6882 8.6882 13.2419 13.2419 14.0740 14.0740 14.6929 14.6929 16.4871 16.4871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5020 0.5431 ( 1802 PWs) bands (ev): -17.1436 -17.1436 -12.0744 -12.0744 -6.4673 -6.4673 -3.4786 -3.4786 -1.7714 -1.7714 -1.2469 -1.2469 3.5294 3.5294 4.5441 4.5441 5.2289 5.2289 8.6176 8.6176 8.7579 8.7579 12.4600 12.4600 13.1094 13.1094 15.0731 15.0731 15.9913 15.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5020-0.9052 ( 1801 PWs) bands (ev): -17.1935 -17.1935 -11.9844 -11.9844 -6.6123 -6.6123 -3.4305 -3.4305 -1.7716 -1.7716 -1.1897 -1.1897 3.6030 3.6030 5.1038 5.1038 5.2911 5.2911 8.7825 8.7825 8.8124 8.8124 11.4685 11.4685 13.0557 13.0557 15.1989 15.1989 16.1672 16.1672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5020-0.7443 ( 1805 PWs) bands (ev): -17.1999 -17.1999 -11.9711 -11.9711 -6.6297 -6.6297 -3.4312 -3.4312 -1.7782 -1.7782 -1.1790 -1.1790 3.6119 3.6119 5.1405 5.1405 5.3637 5.3637 8.7903 8.7903 8.8184 8.8184 11.3511 11.3511 13.0505 13.0505 15.0825 15.0825 16.3854 16.3855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5020-0.5834 ( 1802 PWs) bands (ev): -17.1587 -17.1587 -12.0499 -12.0499 -6.5134 -6.5134 -3.4545 -3.4545 -1.7595 -1.7595 -1.2333 -1.2333 3.5528 3.5528 4.6958 4.6958 5.2226 5.2226 8.6919 8.6919 8.7734 8.7734 12.1418 12.1418 13.0897 13.0897 15.2722 15.2722 15.8285 15.8285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5020-0.4224 ( 1804 PWs) bands (ev): -17.0961 -17.0961 -12.1320 -12.1320 -6.3039 -6.3039 -3.6062 -3.6062 -1.8914 -1.8914 -1.3125 -1.3125 3.4464 3.4464 4.3281 4.3281 5.2793 5.2793 8.2193 8.2193 8.7065 8.7065 13.1983 13.1983 13.6349 13.6349 14.7150 14.7150 16.4137 16.4137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5020-0.2615 ( 1805 PWs) bands (ev): -17.0460 -17.0460 -12.1389 -12.1389 -6.0792 -6.0792 -3.8528 -3.8528 -2.2232 -2.2232 -1.4922 -1.4922 3.3370 3.3370 4.7653 4.7653 5.3922 5.3922 7.4352 7.4352 8.6353 8.6353 13.3760 13.3760 14.8037 14.8037 15.4848 15.4848 16.4288 16.4288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3966-0.8046 ( 1780 PWs) bands (ev): -17.0073 -17.0073 -12.0706 -12.0706 -5.9624 -5.9624 -4.1536 -4.1536 -2.6963 -2.6963 -1.5119 -1.5119 3.1535 3.1535 5.5682 5.5682 5.8191 5.8191 6.5758 6.5758 8.6142 8.6142 13.7479 13.7479 15.2423 15.2423 15.4781 15.4781 16.8469 16.8469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3966-0.6437 ( 1796 PWs) bands (ev): -17.0182 -17.0182 -12.0990 -12.0990 -6.0383 -6.0383 -4.0420 -4.0420 -2.5149 -2.5149 -1.4703 -1.4703 3.1883 3.1883 5.2662 5.2662 5.6472 5.6472 6.8910 6.8910 8.6389 8.6389 13.6950 13.6950 15.0624 15.0624 15.9227 15.9227 16.7927 16.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3966-0.4828 ( 1804 PWs) bands (ev): -17.0557 -17.0557 -12.1302 -12.1302 -6.2358 -6.2358 -3.7912 -3.7912 -2.1228 -2.1228 -1.3249 -1.3249 3.2816 3.2816 4.5502 4.5502 5.5242 5.5242 7.6611 7.6611 8.7020 8.7020 13.5440 13.5440 14.7333 14.7333 14.7860 14.7860 16.3864 16.3864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3966-0.3219 ( 1788 PWs) bands (ev): -17.1184 -17.1184 -12.0888 -12.0888 -6.4750 -6.4750 -3.5485 -3.5485 -1.8425 -1.8425 -1.1717 -1.1717 3.4033 3.4033 4.3982 4.3982 5.4306 5.4306 8.4294 8.4294 8.7771 8.7771 12.8549 12.8549 13.3759 13.3759 14.9440 14.9440 16.0000 16.0000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3966-0.1609 ( 1798 PWs) bands (ev): -17.1808 -17.1808 -11.9933 -11.9933 -6.6631 -6.6631 -3.4317 -3.4317 -1.7851 -1.7851 -1.1008 -1.1008 3.5025 3.5025 4.9529 4.9529 5.4025 5.4025 8.7898 8.7898 8.8381 8.8381 11.5405 11.5405 13.2801 13.2801 15.2880 15.2880 15.9582 15.9582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3966-1.6093 ( 1814 PWs) bands (ev): -17.2070 -17.2070 -11.9421 -11.9421 -6.7336 -6.7336 -3.4210 -3.4210 -1.8013 -1.8013 -1.0624 -1.0624 3.5401 3.5401 5.2693 5.2693 5.4846 5.4846 8.8425 8.8425 8.8689 8.8689 11.0609 11.0609 13.2520 13.2520 14.8586 14.8586 16.9014 17.4899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8726 ev ! total energy = -127.72937603 Ry Harris-Foulkes estimate = -127.72937603 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -23.03375948 Ry hartree contribution = 25.31444970 Ry xc contribution = -35.29579710 Ry ewald contribution = -94.71426915 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BaO2.save init_run : 2.61s CPU 2.76s WALL ( 1 calls) electrons : 114.14s CPU 117.88s WALL ( 1 calls) Called by init_run: wfcinit : 2.45s CPU 2.54s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 100.12s CPU 103.52s WALL ( 10 calls) sum_band : 13.68s CPU 13.98s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.03s WALL ( 11 calls) newd : 0.26s CPU 0.27s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.19s WALL ( 6111 calls) cegterg : 97.68s CPU 100.36s WALL ( 2910 calls) Called by sum_band: sum_band:bec : 3.32s CPU 3.46s WALL ( 2910 calls) addusdens : 0.13s CPU 0.15s WALL ( 10 calls) Called by *egterg: h_psi : 52.02s CPU 53.97s WALL ( 14408 calls) s_psi : 1.69s CPU 1.72s WALL ( 14408 calls) g_psi : 0.12s CPU 0.10s WALL ( 11207 calls) cdiaghg : 39.18s CPU 39.95s WALL ( 14117 calls) cegterg:over : 2.26s CPU 2.39s WALL ( 11207 calls) cegterg:upda : 1.88s CPU 1.81s WALL ( 11207 calls) cegterg:last : 0.75s CPU 0.74s WALL ( 3036 calls) cdiaghg:chol : 2.08s CPU 2.04s WALL ( 14117 calls) cdiaghg:inve : 0.74s CPU 0.64s WALL ( 14117 calls) cdiaghg:para : 2.62s CPU 2.60s WALL ( 28234 calls) Called by h_psi: h_psi:vloc : 47.97s CPU 49.66s WALL ( 14408 calls) h_psi:vnl : 4.00s CPU 4.25s WALL ( 14408 calls) add_vuspsi : 2.08s CPU 2.21s WALL ( 14408 calls) General routines calbec : 2.48s CPU 2.58s WALL ( 17318 calls) fft : 0.09s CPU 0.09s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 52.48s CPU 54.38s WALL ( 1161984 calls) interpolate : 0.02s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 26.51s CPU 27.77s WALL ( 1162393 calls) PWSCF : 2m 3.32s CPU 2m12.88s WALL This run was terminated on: 14:12:18 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=