Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:19 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 25 19 7 367 241 54 Max 26 20 8 371 258 56 Sum 931 719 265 13303 8981 1983 bravais-lattice index = 14 lattice parameter (alat) = 6.9592 a.u. unit-cell volume = 199.1571 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.959219 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.626827 celldm(5)= -0.626827 celldm(6)= 0.253653 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.253653 0.967295 0.000000 ) a(3) = ( -0.626827 -0.483648 0.610879 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.262230 0.818493 ) b(2) = ( 0.000000 1.033811 0.818493 ) b(3) = ( 0.000000 0.000000 1.636985 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 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= 426 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011223 k( 2) = ( 0.0000000 0.0000000 0.1488168), wk = 0.0022447 k( 3) = ( 0.0000000 0.0000000 0.2976336), wk = 0.0022447 k( 4) = ( 0.0000000 0.0000000 0.4464505), wk = 0.0022447 k( 5) = ( 0.0000000 0.0000000 0.5952673), wk = 0.0022447 k( 6) = ( 0.0000000 0.0000000 0.7440841), wk = 0.0022447 k( 7) = ( 0.0000000 0.1148678 0.0909436), wk = 0.0022447 k( 8) = ( 0.0000000 0.1148678 0.2397604), wk = 0.0022447 k( 9) = ( 0.0000000 0.1148678 0.3885773), wk = 0.0022447 k( 10) = ( 0.0000000 0.1148678 0.5373941), wk = 0.0022447 k( 11) = ( 0.0000000 0.1148678 0.6862109), wk = 0.0022447 k( 12) = ( 0.0000000 0.1148678 0.8350277), wk = 0.0022447 k( 13) = ( 0.0000000 0.1148678 -0.6531405), wk = 0.0022447 k( 14) = ( 0.0000000 0.1148678 -0.5043237), wk = 0.0022447 k( 15) = ( 0.0000000 0.1148678 -0.3555069), wk = 0.0022447 k( 16) = ( 0.0000000 0.1148678 -0.2066900), wk = 0.0022447 k( 17) = ( 0.0000000 0.1148678 -0.0578732), wk = 0.0022447 k( 18) = ( 0.0000000 0.2297357 0.1818872), wk = 0.0022447 k( 19) = ( 0.0000000 0.2297357 0.3307041), wk = 0.0022447 k( 20) = ( 0.0000000 0.2297357 0.4795209), wk = 0.0022447 k( 21) = ( 0.0000000 0.2297357 0.6283377), wk = 0.0022447 k( 22) = ( 0.0000000 0.2297357 0.7771545), wk = 0.0022447 k( 23) = ( 0.0000000 0.2297357 0.9259713), wk = 0.0022447 k( 24) = ( 0.0000000 0.2297357 -0.5621969), wk = 0.0022447 k( 25) = ( 0.0000000 0.2297357 -0.4133801), wk = 0.0022447 k( 26) = ( 0.0000000 0.2297357 -0.2645632), wk = 0.0022447 k( 27) = ( 0.0000000 0.2297357 -0.1157464), wk = 0.0022447 k( 28) = ( 0.0000000 0.2297357 0.0330704), wk = 0.0022447 k( 29) = ( 0.0000000 0.3446035 0.2728308), wk = 0.0022447 k( 30) = ( 0.0000000 0.3446035 0.4216477), wk = 0.0022447 k( 31) = ( 0.0000000 0.3446035 0.5704645), wk = 0.0022447 k( 32) = ( 0.0000000 0.3446035 0.7192813), wk = 0.0022447 k( 33) = ( 0.0000000 0.3446035 0.8680981), wk = 0.0022447 k( 34) = ( 0.0000000 0.3446035 1.0169150), wk = 0.0022447 k( 35) = ( 0.0000000 0.3446035 -0.4712533), wk = 0.0022447 k( 36) = ( 0.0000000 0.3446035 -0.3224365), wk = 0.0022447 k( 37) = ( 0.0000000 0.3446035 -0.1736196), wk = 0.0022447 k( 38) = ( 0.0000000 0.3446035 -0.0248028), wk = 0.0022447 k( 39) = ( 0.0000000 0.3446035 0.1240140), wk = 0.0022447 k( 40) = ( 0.0000000 0.4594714 0.3637745), wk = 0.0022447 k( 41) = ( 0.0000000 0.4594714 0.5125913), wk = 0.0022447 k( 42) = ( 0.0000000 0.4594714 0.6614081), wk = 0.0022447 k( 43) = ( 0.0000000 0.4594714 0.8102249), wk = 0.0022447 k( 44) = ( 0.0000000 0.4594714 0.9590418), wk = 0.0022447 k( 45) = ( 0.0000000 0.4594714 1.1078586), wk = 0.0022447 k( 46) = ( 0.0000000 0.4594714 -0.3803097), wk = 0.0022447 k( 47) = ( 0.0000000 0.4594714 -0.2314928), wk = 0.0022447 k( 48) = ( 0.0000000 0.4594714 -0.0826760), wk = 0.0022447 k( 49) = ( 0.0000000 0.4594714 0.0661408), wk = 0.0022447 k( 50) = ( 0.0000000 0.4594714 0.2149576), wk = 0.0022447 k( 51) = ( 0.1111111 -0.0291366 0.0909436), wk = 0.0022447 k( 52) = ( 0.1111111 -0.0291366 0.2397604), wk = 0.0022447 k( 53) = ( 0.1111111 -0.0291366 0.3885773), wk = 0.0022447 k( 54) = ( 0.1111111 -0.0291366 0.5373941), wk = 0.0022447 k( 55) = ( 0.1111111 -0.0291366 0.6862109), wk = 0.0022447 k( 56) = ( 0.1111111 -0.0291366 0.8350277), wk = 0.0022447 k( 57) = ( 0.1111111 -0.0291366 -0.6531405), wk = 0.0022447 k( 58) = ( 0.1111111 -0.0291366 -0.5043237), wk = 0.0022447 k( 59) = ( 0.1111111 -0.0291366 -0.3555069), wk = 0.0022447 k( 60) = ( 0.1111111 -0.0291366 -0.2066900), wk = 0.0022447 k( 61) = ( 0.1111111 -0.0291366 -0.0578732), wk = 0.0022447 k( 62) = ( 0.1111111 0.0857312 0.1818872), wk = 0.0022447 k( 63) = ( 0.1111111 0.0857312 0.3307041), wk = 0.0022447 k( 64) = ( 0.1111111 0.0857312 0.4795209), wk = 0.0022447 k( 65) = ( 0.1111111 0.0857312 0.6283377), wk = 0.0022447 k( 66) = ( 0.1111111 0.0857312 0.7771545), wk = 0.0022447 k( 67) = ( 0.1111111 0.0857312 0.9259713), wk = 0.0022447 k( 68) = ( 0.1111111 0.0857312 -0.5621969), wk = 0.0022447 k( 69) = ( 0.1111111 0.0857312 -0.4133801), wk = 0.0022447 k( 70) = ( 0.1111111 0.0857312 -0.2645632), wk = 0.0022447 k( 71) = ( 0.1111111 0.0857312 -0.1157464), wk = 0.0022447 k( 72) = ( 0.1111111 0.0857312 0.0330704), wk = 0.0022447 k( 73) = ( 0.1111111 0.2005991 0.2728308), wk = 0.0022447 k( 74) = ( 0.1111111 0.2005991 0.4216477), wk = 0.0022447 k( 75) = ( 0.1111111 0.2005991 0.5704645), wk = 0.0022447 k( 76) = ( 0.1111111 0.2005991 0.7192813), wk = 0.0022447 k( 77) = ( 0.1111111 0.2005991 0.8680981), wk = 0.0022447 k( 78) = ( 0.1111111 0.2005991 1.0169150), wk = 0.0022447 k( 79) = ( 0.1111111 0.2005991 -0.4712533), wk = 0.0022447 k( 80) = ( 0.1111111 0.2005991 -0.3224365), wk = 0.0022447 k( 81) = ( 0.1111111 0.2005991 -0.1736196), wk = 0.0022447 k( 82) = ( 0.1111111 0.2005991 -0.0248028), wk = 0.0022447 k( 83) = ( 0.1111111 0.2005991 0.1240140), wk = 0.0022447 k( 84) = ( 0.1111111 0.3154669 0.3637745), wk = 0.0022447 k( 85) = ( 0.1111111 0.3154669 0.5125913), wk = 0.0022447 k( 86) = ( 0.1111111 0.3154669 0.6614081), wk = 0.0022447 k( 87) = ( 0.1111111 0.3154669 0.8102249), wk = 0.0022447 k( 88) = ( 0.1111111 0.3154669 0.9590418), wk = 0.0022447 k( 89) = ( 0.1111111 0.3154669 1.1078586), wk = 0.0022447 k( 90) = ( 0.1111111 0.3154669 -0.3803097), wk = 0.0022447 k( 91) = ( 0.1111111 0.3154669 -0.2314928), wk = 0.0022447 k( 92) = ( 0.1111111 0.3154669 -0.0826760), wk = 0.0022447 k( 93) = ( 0.1111111 0.3154669 0.0661408), wk = 0.0022447 k( 94) = ( 0.1111111 0.3154669 0.2149576), wk = 0.0022447 k( 95) = ( 0.1111111 0.4303348 0.4547181), wk = 0.0022447 k( 96) = ( 0.1111111 0.4303348 0.6035349), wk = 0.0022447 k( 97) = ( 0.1111111 0.4303348 0.7523517), wk = 0.0022447 k( 98) = ( 0.1111111 0.4303348 0.9011685), wk = 0.0022447 k( 99) = ( 0.1111111 0.4303348 1.0499854), wk = 0.0022447 k( 100) = ( 0.1111111 0.4303348 1.1988022), wk = 0.0022447 k( 101) = ( 0.1111111 0.4303348 -0.2893660), wk = 0.0022447 k( 102) = ( 0.1111111 0.4303348 -0.1405492), wk = 0.0022447 k( 103) = ( 0.1111111 0.4303348 0.0082676), wk = 0.0022447 k( 104) = ( 0.1111111 0.4303348 0.1570844), wk = 0.0022447 k( 105) = ( 0.1111111 0.4303348 0.3059012), wk = 0.0022447 k( 106) = ( 0.1111111 -0.4886080 -0.2728308), wk = 0.0022447 k( 107) = ( 0.1111111 -0.4886080 -0.1240140), wk = 0.0022447 k( 108) = ( 0.1111111 -0.4886080 0.0248028), wk = 0.0022447 k( 109) = ( 0.1111111 -0.4886080 0.1736196), wk = 0.0022447 k( 110) = ( 0.1111111 -0.4886080 0.3224365), wk = 0.0022447 k( 111) = ( 0.1111111 -0.4886080 0.4712533), wk = 0.0022447 k( 112) = ( 0.1111111 -0.4886080 -1.0169150), wk = 0.0022447 k( 113) = ( 0.1111111 -0.4886080 -0.8680981), wk = 0.0022447 k( 114) = ( 0.1111111 -0.4886080 -0.7192813), wk = 0.0022447 k( 115) = ( 0.1111111 -0.4886080 -0.5704645), wk = 0.0022447 k( 116) = ( 0.1111111 -0.4886080 -0.4216477), wk = 0.0022447 k( 117) = ( 0.1111111 -0.3737402 -0.1818872), wk = 0.0022447 k( 118) = ( 0.1111111 -0.3737402 -0.0330704), wk = 0.0022447 k( 119) = ( 0.1111111 -0.3737402 0.1157464), wk = 0.0022447 k( 120) = ( 0.1111111 -0.3737402 0.2645632), wk = 0.0022447 k( 121) = ( 0.1111111 -0.3737402 0.4133801), wk = 0.0022447 k( 122) = ( 0.1111111 -0.3737402 0.5621969), wk = 0.0022447 k( 123) = ( 0.1111111 -0.3737402 -0.9259713), wk = 0.0022447 k( 124) = ( 0.1111111 -0.3737402 -0.7771545), wk = 0.0022447 k( 125) = ( 0.1111111 -0.3737402 -0.6283377), wk = 0.0022447 k( 126) = ( 0.1111111 -0.3737402 -0.4795209), wk = 0.0022447 k( 127) = ( 0.1111111 -0.3737402 -0.3307041), wk = 0.0022447 k( 128) = ( 0.1111111 -0.2588723 -0.0909436), wk = 0.0022447 k( 129) = ( 0.1111111 -0.2588723 0.0578732), wk = 0.0022447 k( 130) = ( 0.1111111 -0.2588723 0.2066900), wk = 0.0022447 k( 131) = ( 0.1111111 -0.2588723 0.3555069), wk = 0.0022447 k( 132) = ( 0.1111111 -0.2588723 0.5043237), wk = 0.0022447 k( 133) = ( 0.1111111 -0.2588723 0.6531405), wk = 0.0022447 k( 134) = ( 0.1111111 -0.2588723 -0.8350277), wk = 0.0022447 k( 135) = ( 0.1111111 -0.2588723 -0.6862109), wk = 0.0022447 k( 136) = ( 0.1111111 -0.2588723 -0.5373941), wk = 0.0022447 k( 137) = ( 0.1111111 -0.2588723 -0.3885773), wk = 0.0022447 k( 138) = ( 0.1111111 -0.2588723 -0.2397604), wk = 0.0022447 k( 139) = ( 0.1111111 -0.1440045 -0.0000000), wk = 0.0022447 k( 140) = ( 0.1111111 -0.1440045 0.1488168), wk = 0.0044893 k( 141) = ( 0.1111111 -0.1440045 0.2976336), wk = 0.0044893 k( 142) = ( 0.1111111 -0.1440045 0.4464505), wk = 0.0044893 k( 143) = ( 0.1111111 -0.1440045 0.5952673), wk = 0.0044893 k( 144) = ( 0.1111111 -0.1440045 0.7440841), wk = 0.0044893 k( 145) = ( 0.2222222 -0.0582732 0.1818872), wk = 0.0022447 k( 146) = ( 0.2222222 -0.0582732 0.3307041), wk = 0.0022447 k( 147) = ( 0.2222222 -0.0582732 0.4795209), wk = 0.0022447 k( 148) = ( 0.2222222 -0.0582732 0.6283377), wk = 0.0022447 k( 149) = ( 0.2222222 -0.0582732 0.7771545), wk = 0.0022447 k( 150) = ( 0.2222222 -0.0582732 0.9259713), wk = 0.0022447 k( 151) = ( 0.2222222 -0.0582732 -0.5621969), wk = 0.0022447 k( 152) = ( 0.2222222 -0.0582732 -0.4133801), wk = 0.0022447 k( 153) = ( 0.2222222 -0.0582732 -0.2645632), wk = 0.0022447 k( 154) = ( 0.2222222 -0.0582732 -0.1157464), wk = 0.0022447 k( 155) = ( 0.2222222 -0.0582732 0.0330704), wk = 0.0022447 k( 156) = ( 0.2222222 0.0565946 0.2728308), wk = 0.0022447 k( 157) = ( 0.2222222 0.0565946 0.4216477), wk = 0.0022447 k( 158) = ( 0.2222222 0.0565946 0.5704645), wk = 0.0022447 k( 159) = ( 0.2222222 0.0565946 0.7192813), wk = 0.0022447 k( 160) = ( 0.2222222 0.0565946 0.8680981), wk = 0.0022447 k( 161) = ( 0.2222222 0.0565946 1.0169150), wk = 0.0022447 k( 162) = ( 0.2222222 0.0565946 -0.4712533), wk = 0.0022447 k( 163) = ( 0.2222222 0.0565946 -0.3224365), wk = 0.0022447 k( 164) = ( 0.2222222 0.0565946 -0.1736196), wk = 0.0022447 k( 165) = ( 0.2222222 0.0565946 -0.0248028), wk = 0.0022447 k( 166) = ( 0.2222222 0.0565946 0.1240140), wk = 0.0022447 k( 167) = ( 0.2222222 0.1714625 0.3637745), wk = 0.0022447 k( 168) = ( 0.2222222 0.1714625 0.5125913), wk = 0.0022447 k( 169) = ( 0.2222222 0.1714625 0.6614081), wk = 0.0022447 k( 170) = ( 0.2222222 0.1714625 0.8102249), wk = 0.0022447 k( 171) = ( 0.2222222 0.1714625 0.9590418), wk = 0.0022447 k( 172) = ( 0.2222222 0.1714625 1.1078586), wk = 0.0022447 k( 173) = ( 0.2222222 0.1714625 -0.3803097), wk = 0.0022447 k( 174) = ( 0.2222222 0.1714625 -0.2314928), wk = 0.0022447 k( 175) = ( 0.2222222 0.1714625 -0.0826760), wk = 0.0022447 k( 176) = ( 0.2222222 0.1714625 0.0661408), wk = 0.0022447 k( 177) = ( 0.2222222 0.1714625 0.2149576), wk = 0.0022447 k( 178) = ( 0.2222222 0.2863303 0.4547181), wk = 0.0022447 k( 179) = ( 0.2222222 0.2863303 0.6035349), wk = 0.0022447 k( 180) = ( 0.2222222 0.2863303 0.7523517), wk = 0.0022447 k( 181) = ( 0.2222222 0.2863303 0.9011685), wk = 0.0022447 k( 182) = ( 0.2222222 0.2863303 1.0499854), wk = 0.0022447 k( 183) = ( 0.2222222 0.2863303 1.1988022), wk = 0.0022447 k( 184) = ( 0.2222222 0.2863303 -0.2893660), wk = 0.0022447 k( 185) = ( 0.2222222 0.2863303 -0.1405492), wk = 0.0022447 k( 186) = ( 0.2222222 0.2863303 0.0082676), wk = 0.0022447 k( 187) = ( 0.2222222 0.2863303 0.1570844), wk = 0.0022447 k( 188) = ( 0.2222222 0.2863303 0.3059012), wk = 0.0022447 k( 189) = ( 0.2222222 0.4011981 0.5456617), wk = 0.0022447 k( 190) = ( 0.2222222 0.4011981 0.6944785), wk = 0.0022447 k( 191) = ( 0.2222222 0.4011981 0.8432953), wk = 0.0022447 k( 192) = ( 0.2222222 0.4011981 0.9921122), wk = 0.0022447 k( 193) = ( 0.2222222 0.4011981 1.1409290), wk = 0.0022447 k( 194) = ( 0.2222222 0.4011981 1.2897458), wk = 0.0022447 k( 195) = ( 0.2222222 0.4011981 -0.1984224), wk = 0.0022447 k( 196) = ( 0.2222222 0.4011981 -0.0496056), wk = 0.0022447 k( 197) = ( 0.2222222 0.4011981 0.0992112), wk = 0.0022447 k( 198) = ( 0.2222222 0.4011981 0.2480280), wk = 0.0022447 k( 199) = ( 0.2222222 0.4011981 0.3968449), wk = 0.0022447 k( 200) = ( 0.2222222 -0.5177446 -0.1818872), wk = 0.0022447 k( 201) = ( 0.2222222 -0.5177446 -0.0330704), wk = 0.0022447 k( 202) = ( 0.2222222 -0.5177446 0.1157464), wk = 0.0022447 k( 203) = ( 0.2222222 -0.5177446 0.2645632), wk = 0.0022447 k( 204) = ( 0.2222222 -0.5177446 0.4133801), wk = 0.0022447 k( 205) = ( 0.2222222 -0.5177446 0.5621969), wk = 0.0022447 k( 206) = ( 0.2222222 -0.5177446 -0.9259713), wk = 0.0022447 k( 207) = ( 0.2222222 -0.5177446 -0.7771545), wk = 0.0022447 k( 208) = ( 0.2222222 -0.5177446 -0.6283377), wk = 0.0022447 k( 209) = ( 0.2222222 -0.5177446 -0.4795209), wk = 0.0022447 k( 210) = ( 0.2222222 -0.5177446 -0.3307041), wk = 0.0022447 k( 211) = ( 0.2222222 -0.4028768 -0.0909436), wk = 0.0022447 k( 212) = ( 0.2222222 -0.4028768 0.0578732), wk = 0.0022447 k( 213) = ( 0.2222222 -0.4028768 0.2066900), wk = 0.0022447 k( 214) = ( 0.2222222 -0.4028768 0.3555069), wk = 0.0022447 k( 215) = ( 0.2222222 -0.4028768 0.5043237), wk = 0.0022447 k( 216) = ( 0.2222222 -0.4028768 0.6531405), wk = 0.0022447 k( 217) = ( 0.2222222 -0.4028768 -0.8350277), wk = 0.0022447 k( 218) = ( 0.2222222 -0.4028768 -0.6862109), wk = 0.0022447 k( 219) = ( 0.2222222 -0.4028768 -0.5373941), wk = 0.0022447 k( 220) = ( 0.2222222 -0.4028768 -0.3885773), wk = 0.0022447 k( 221) = ( 0.2222222 -0.4028768 -0.2397604), wk = 0.0022447 k( 222) = ( 0.2222222 -0.2880089 0.0000000), wk = 0.0022447 k( 223) = ( 0.2222222 -0.2880089 0.1488168), wk = 0.0044893 k( 224) = ( 0.2222222 -0.2880089 0.2976336), wk = 0.0044893 k( 225) = ( 0.2222222 -0.2880089 0.4464505), wk = 0.0044893 k( 226) = ( 0.2222222 -0.2880089 0.5952673), wk = 0.0044893 k( 227) = ( 0.2222222 -0.2880089 0.7440841), wk = 0.0044893 k( 228) = ( 0.2222222 -0.1731411 0.0909436), wk = 0.0022447 k( 229) = ( 0.2222222 -0.1731411 0.2397604), wk = 0.0022447 k( 230) = ( 0.2222222 -0.1731411 0.3885773), wk = 0.0022447 k( 231) = ( 0.2222222 -0.1731411 0.5373941), wk = 0.0022447 k( 232) = ( 0.2222222 -0.1731411 0.6862109), wk = 0.0022447 k( 233) = ( 0.2222222 -0.1731411 0.8350277), wk = 0.0022447 k( 234) = ( 0.2222222 -0.1731411 -0.6531405), wk = 0.0022447 k( 235) = ( 0.2222222 -0.1731411 -0.5043237), wk = 0.0022447 k( 236) = ( 0.2222222 -0.1731411 -0.3555069), wk = 0.0022447 k( 237) = ( 0.2222222 -0.1731411 -0.2066900), wk = 0.0022447 k( 238) = ( 0.2222222 -0.1731411 -0.0578732), wk = 0.0022447 k( 239) = ( 0.3333333 -0.0874099 0.2728308), wk = 0.0022447 k( 240) = ( 0.3333333 -0.0874099 0.4216477), wk = 0.0022447 k( 241) = ( 0.3333333 -0.0874099 0.5704645), wk = 0.0022447 k( 242) = ( 0.3333333 -0.0874099 0.7192813), wk = 0.0022447 k( 243) = ( 0.3333333 -0.0874099 0.8680981), wk = 0.0022447 k( 244) = ( 0.3333333 -0.0874099 1.0169150), wk = 0.0022447 k( 245) = ( 0.3333333 -0.0874099 -0.4712533), wk = 0.0022447 k( 246) = ( 0.3333333 -0.0874099 -0.3224365), wk = 0.0022447 k( 247) = ( 0.3333333 -0.0874099 -0.1736196), wk = 0.0022447 k( 248) = ( 0.3333333 -0.0874099 -0.0248028), wk = 0.0022447 k( 249) = ( 0.3333333 -0.0874099 0.1240140), wk = 0.0022447 k( 250) = ( 0.3333333 0.0274580 0.3637745), wk = 0.0022447 k( 251) = ( 0.3333333 0.0274580 0.5125913), wk = 0.0022447 k( 252) = ( 0.3333333 0.0274580 0.6614081), wk = 0.0022447 k( 253) = ( 0.3333333 0.0274580 0.8102249), wk = 0.0022447 k( 254) = ( 0.3333333 0.0274580 0.9590418), wk = 0.0022447 k( 255) = ( 0.3333333 0.0274580 1.1078586), wk = 0.0022447 k( 256) = ( 0.3333333 0.0274580 -0.3803097), wk = 0.0022447 k( 257) = ( 0.3333333 0.0274580 -0.2314928), wk = 0.0022447 k( 258) = ( 0.3333333 0.0274580 -0.0826760), wk = 0.0022447 k( 259) = ( 0.3333333 0.0274580 0.0661408), wk = 0.0022447 k( 260) = ( 0.3333333 0.0274580 0.2149576), wk = 0.0022447 k( 261) = ( 0.3333333 0.1423258 0.4547181), wk = 0.0022447 k( 262) = ( 0.3333333 0.1423258 0.6035349), wk = 0.0022447 k( 263) = ( 0.3333333 0.1423258 0.7523517), wk = 0.0022447 k( 264) = ( 0.3333333 0.1423258 0.9011685), wk = 0.0022447 k( 265) = ( 0.3333333 0.1423258 1.0499854), wk = 0.0022447 k( 266) = ( 0.3333333 0.1423258 1.1988022), wk = 0.0022447 k( 267) = ( 0.3333333 0.1423258 -0.2893660), wk = 0.0022447 k( 268) = ( 0.3333333 0.1423258 -0.1405492), wk = 0.0022447 k( 269) = ( 0.3333333 0.1423258 0.0082676), wk = 0.0022447 k( 270) = ( 0.3333333 0.1423258 0.1570844), wk = 0.0022447 k( 271) = ( 0.3333333 0.1423258 0.3059012), wk = 0.0022447 k( 272) = ( 0.3333333 0.2571937 0.5456617), wk = 0.0022447 k( 273) = ( 0.3333333 0.2571937 0.6944785), wk = 0.0022447 k( 274) = ( 0.3333333 0.2571937 0.8432953), wk = 0.0022447 k( 275) = ( 0.3333333 0.2571937 0.9921122), wk = 0.0022447 k( 276) = ( 0.3333333 0.2571937 1.1409290), wk = 0.0022447 k( 277) = ( 0.3333333 0.2571937 1.2897458), wk = 0.0022447 k( 278) = ( 0.3333333 0.2571937 -0.1984224), wk = 0.0022447 k( 279) = ( 0.3333333 0.2571937 -0.0496056), wk = 0.0022447 k( 280) = ( 0.3333333 0.2571937 0.0992112), wk = 0.0022447 k( 281) = ( 0.3333333 0.2571937 0.2480280), wk = 0.0022447 k( 282) = ( 0.3333333 0.2571937 0.3968449), wk = 0.0022447 k( 283) = ( 0.3333333 0.3720615 0.6366053), wk = 0.0022447 k( 284) = ( 0.3333333 0.3720615 0.7854221), wk = 0.0022447 k( 285) = ( 0.3333333 0.3720615 0.9342390), wk = 0.0022447 k( 286) = ( 0.3333333 0.3720615 1.0830558), wk = 0.0022447 k( 287) = ( 0.3333333 0.3720615 1.2318726), wk = 0.0022447 k( 288) = ( 0.3333333 0.3720615 1.3806894), wk = 0.0022447 k( 289) = ( 0.3333333 0.3720615 -0.1074788), wk = 0.0022447 k( 290) = ( 0.3333333 0.3720615 0.0413380), wk = 0.0022447 k( 291) = ( 0.3333333 0.3720615 0.1901548), wk = 0.0022447 k( 292) = ( 0.3333333 0.3720615 0.3389717), wk = 0.0022447 k( 293) = ( 0.3333333 0.3720615 0.4877885), wk = 0.0022447 k( 294) = ( 0.3333333 -0.5468812 -0.0909436), wk = 0.0022447 k( 295) = ( 0.3333333 -0.5468812 0.0578732), wk = 0.0022447 k( 296) = ( 0.3333333 -0.5468812 0.2066900), wk = 0.0022447 k( 297) = ( 0.3333333 -0.5468812 0.3555069), wk = 0.0022447 k( 298) = ( 0.3333333 -0.5468812 0.5043237), wk = 0.0022447 k( 299) = ( 0.3333333 -0.5468812 0.6531405), wk = 0.0022447 k( 300) = ( 0.3333333 -0.5468812 -0.8350277), wk = 0.0022447 k( 301) = ( 0.3333333 -0.5468812 -0.6862109), wk = 0.0022447 k( 302) = ( 0.3333333 -0.5468812 -0.5373941), wk = 0.0022447 k( 303) = ( 0.3333333 -0.5468812 -0.3885773), wk = 0.0022447 k( 304) = ( 0.3333333 -0.5468812 -0.2397604), wk = 0.0022447 k( 305) = ( 0.3333333 -0.4320134 -0.0000000), wk = 0.0022447 k( 306) = ( 0.3333333 -0.4320134 0.1488168), wk = 0.0044893 k( 307) = ( 0.3333333 -0.4320134 0.2976336), wk = 0.0044893 k( 308) = ( 0.3333333 -0.4320134 0.4464505), wk = 0.0044893 k( 309) = ( 0.3333333 -0.4320134 0.5952673), wk = 0.0044893 k( 310) = ( 0.3333333 -0.4320134 0.7440841), wk = 0.0044893 k( 311) = ( 0.3333333 -0.3171455 0.0909436), wk = 0.0022447 k( 312) = ( 0.3333333 -0.3171455 0.2397604), wk = 0.0022447 k( 313) = ( 0.3333333 -0.3171455 0.3885773), wk = 0.0022447 k( 314) = ( 0.3333333 -0.3171455 0.5373941), wk = 0.0022447 k( 315) = ( 0.3333333 -0.3171455 0.6862109), wk = 0.0022447 k( 316) = ( 0.3333333 -0.3171455 0.8350277), wk = 0.0022447 k( 317) = ( 0.3333333 -0.3171455 -0.6531405), wk = 0.0022447 k( 318) = ( 0.3333333 -0.3171455 -0.5043237), wk = 0.0022447 k( 319) = ( 0.3333333 -0.3171455 -0.3555069), wk = 0.0022447 k( 320) = ( 0.3333333 -0.3171455 -0.2066900), wk = 0.0022447 k( 321) = ( 0.3333333 -0.3171455 -0.0578732), wk = 0.0022447 k( 322) = ( 0.3333333 -0.2022777 0.1818872), wk = 0.0022447 k( 323) = ( 0.3333333 -0.2022777 0.3307041), wk = 0.0022447 k( 324) = ( 0.3333333 -0.2022777 0.4795209), wk = 0.0022447 k( 325) = ( 0.3333333 -0.2022777 0.6283377), wk = 0.0022447 k( 326) = ( 0.3333333 -0.2022777 0.7771545), wk = 0.0022447 k( 327) = ( 0.3333333 -0.2022777 0.9259713), wk = 0.0022447 k( 328) = ( 0.3333333 -0.2022777 -0.5621969), wk = 0.0022447 k( 329) = ( 0.3333333 -0.2022777 -0.4133801), wk = 0.0022447 k( 330) = ( 0.3333333 -0.2022777 -0.2645632), wk = 0.0022447 k( 331) = ( 0.3333333 -0.2022777 -0.1157464), wk = 0.0022447 k( 332) = ( 0.3333333 -0.2022777 0.0330704), wk = 0.0022447 k( 333) = ( 0.4444444 -0.1165465 0.3637745), wk = 0.0022447 k( 334) = ( 0.4444444 -0.1165465 0.5125913), wk = 0.0022447 k( 335) = ( 0.4444444 -0.1165465 0.6614081), wk = 0.0022447 k( 336) = ( 0.4444444 -0.1165465 0.8102249), wk = 0.0022447 k( 337) = ( 0.4444444 -0.1165465 0.9590418), wk = 0.0022447 k( 338) = ( 0.4444444 -0.1165465 1.1078586), wk = 0.0022447 k( 339) = ( 0.4444444 -0.1165465 -0.3803097), wk = 0.0022447 k( 340) = ( 0.4444444 -0.1165465 -0.2314928), wk = 0.0022447 k( 341) = ( 0.4444444 -0.1165465 -0.0826760), wk = 0.0022447 k( 342) = ( 0.4444444 -0.1165465 0.0661408), wk = 0.0022447 k( 343) = ( 0.4444444 -0.1165465 0.2149576), wk = 0.0022447 k( 344) = ( 0.4444444 -0.0016786 0.4547181), wk = 0.0022447 k( 345) = ( 0.4444444 -0.0016786 0.6035349), wk = 0.0022447 k( 346) = ( 0.4444444 -0.0016786 0.7523517), wk = 0.0022447 k( 347) = ( 0.4444444 -0.0016786 0.9011685), wk = 0.0022447 k( 348) = ( 0.4444444 -0.0016786 1.0499854), wk = 0.0022447 k( 349) = ( 0.4444444 -0.0016786 1.1988022), wk = 0.0022447 k( 350) = ( 0.4444444 -0.0016786 -0.2893660), wk = 0.0022447 k( 351) = ( 0.4444444 -0.0016786 -0.1405492), wk = 0.0022447 k( 352) = ( 0.4444444 -0.0016786 0.0082676), wk = 0.0022447 k( 353) = ( 0.4444444 -0.0016786 0.1570844), wk = 0.0022447 k( 354) = ( 0.4444444 -0.0016786 0.3059012), wk = 0.0022447 k( 355) = ( 0.4444444 0.1131892 0.5456617), wk = 0.0022447 k( 356) = ( 0.4444444 0.1131892 0.6944785), wk = 0.0022447 k( 357) = ( 0.4444444 0.1131892 0.8432953), wk = 0.0022447 k( 358) = ( 0.4444444 0.1131892 0.9921122), wk = 0.0022447 k( 359) = ( 0.4444444 0.1131892 1.1409290), wk = 0.0022447 k( 360) = ( 0.4444444 0.1131892 1.2897458), wk = 0.0022447 k( 361) = ( 0.4444444 0.1131892 -0.1984224), wk = 0.0022447 k( 362) = ( 0.4444444 0.1131892 -0.0496056), wk = 0.0022447 k( 363) = ( 0.4444444 0.1131892 0.0992112), wk = 0.0022447 k( 364) = ( 0.4444444 0.1131892 0.2480280), wk = 0.0022447 k( 365) = ( 0.4444444 0.1131892 0.3968449), wk = 0.0022447 k( 366) = ( 0.4444444 0.2280571 0.6366053), wk = 0.0022447 k( 367) = ( 0.4444444 0.2280571 0.7854221), wk = 0.0022447 k( 368) = ( 0.4444444 0.2280571 0.9342390), wk = 0.0022447 k( 369) = ( 0.4444444 0.2280571 1.0830558), wk = 0.0022447 k( 370) = ( 0.4444444 0.2280571 1.2318726), wk = 0.0022447 k( 371) = ( 0.4444444 0.2280571 1.3806894), wk = 0.0022447 k( 372) = ( 0.4444444 0.2280571 -0.1074788), wk = 0.0022447 k( 373) = ( 0.4444444 0.2280571 0.0413380), wk = 0.0022447 k( 374) = ( 0.4444444 0.2280571 0.1901548), wk = 0.0022447 k( 375) = ( 0.4444444 0.2280571 0.3389717), wk = 0.0022447 k( 376) = ( 0.4444444 0.2280571 0.4877885), wk = 0.0022447 k( 377) = ( 0.4444444 0.3429249 0.7275489), wk = 0.0022447 k( 378) = ( 0.4444444 0.3429249 0.8763657), wk = 0.0022447 k( 379) = ( 0.4444444 0.3429249 1.0251826), wk = 0.0022447 k( 380) = ( 0.4444444 0.3429249 1.1739994), wk = 0.0022447 k( 381) = ( 0.4444444 0.3429249 1.3228162), wk = 0.0022447 k( 382) = ( 0.4444444 0.3429249 1.4716330), wk = 0.0022447 k( 383) = ( 0.4444444 0.3429249 -0.0165352), wk = 0.0022447 k( 384) = ( 0.4444444 0.3429249 0.1322816), wk = 0.0022447 k( 385) = ( 0.4444444 0.3429249 0.2810984), wk = 0.0022447 k( 386) = ( 0.4444444 0.3429249 0.4299153), wk = 0.0022447 k( 387) = ( 0.4444444 0.3429249 0.5787321), wk = 0.0022447 k( 388) = ( 0.4444444 -0.5760178 0.0000000), wk = 0.0022447 k( 389) = ( 0.4444444 -0.5760178 0.1488168), wk = 0.0044893 k( 390) = ( 0.4444444 -0.5760178 0.2976336), wk = 0.0044893 k( 391) = ( 0.4444444 -0.5760178 0.4464505), wk = 0.0044893 k( 392) = ( 0.4444444 -0.5760178 0.5952673), wk = 0.0044893 k( 393) = ( 0.4444444 -0.5760178 0.7440841), wk = 0.0044893 k( 394) = ( 0.4444444 -0.4611500 0.0909436), wk = 0.0022447 k( 395) = ( 0.4444444 -0.4611500 0.2397604), wk = 0.0022447 k( 396) = ( 0.4444444 -0.4611500 0.3885773), wk = 0.0022447 k( 397) = ( 0.4444444 -0.4611500 0.5373941), wk = 0.0022447 k( 398) = ( 0.4444444 -0.4611500 0.6862109), wk = 0.0022447 k( 399) = ( 0.4444444 -0.4611500 0.8350277), wk = 0.0022447 k( 400) = ( 0.4444444 -0.4611500 -0.6531405), wk = 0.0022447 k( 401) = ( 0.4444444 -0.4611500 -0.5043237), wk = 0.0022447 k( 402) = ( 0.4444444 -0.4611500 -0.3555069), wk = 0.0022447 k( 403) = ( 0.4444444 -0.4611500 -0.2066900), wk = 0.0022447 k( 404) = ( 0.4444444 -0.4611500 -0.0578732), wk = 0.0022447 k( 405) = ( 0.4444444 -0.3462822 0.1818872), wk = 0.0022447 k( 406) = ( 0.4444444 -0.3462822 0.3307041), wk = 0.0022447 k( 407) = ( 0.4444444 -0.3462822 0.4795209), wk = 0.0022447 k( 408) = ( 0.4444444 -0.3462822 0.6283377), wk = 0.0022447 k( 409) = ( 0.4444444 -0.3462822 0.7771545), wk = 0.0022447 k( 410) = ( 0.4444444 -0.3462822 0.9259713), wk = 0.0022447 k( 411) = ( 0.4444444 -0.3462822 -0.5621969), wk = 0.0022447 k( 412) = ( 0.4444444 -0.3462822 -0.4133801), wk = 0.0022447 k( 413) = ( 0.4444444 -0.3462822 -0.2645632), wk = 0.0022447 k( 414) = ( 0.4444444 -0.3462822 -0.1157464), wk = 0.0022447 k( 415) = ( 0.4444444 -0.3462822 0.0330704), wk = 0.0022447 k( 416) = ( 0.4444444 -0.2314143 0.2728308), wk = 0.0022447 k( 417) = ( 0.4444444 -0.2314143 0.4216477), wk = 0.0022447 k( 418) = ( 0.4444444 -0.2314143 0.5704645), wk = 0.0022447 k( 419) = ( 0.4444444 -0.2314143 0.7192813), wk = 0.0022447 k( 420) = ( 0.4444444 -0.2314143 0.8680981), wk = 0.0022447 k( 421) = ( 0.4444444 -0.2314143 1.0169150), wk = 0.0022447 k( 422) = ( 0.4444444 -0.2314143 -0.4712533), wk = 0.0022447 k( 423) = ( 0.4444444 -0.2314143 -0.3224365), wk = 0.0022447 k( 424) = ( 0.4444444 -0.2314143 -0.1736196), wk = 0.0022447 k( 425) = ( 0.4444444 -0.2314143 -0.0248028), wk = 0.0022447 k( 426) = ( 0.4444444 -0.2314143 0.1240140), wk = 0.0022447 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011223 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0022447 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0022447 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0022447 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0022447 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0022447 k( 7) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0022447 k( 8) = ( 0.0000000 0.1111111 0.0909091), wk = 0.0022447 k( 9) = ( 0.0000000 0.1111111 0.1818182), wk = 0.0022447 k( 10) = ( 0.0000000 0.1111111 0.2727273), wk = 0.0022447 k( 11) = ( 0.0000000 0.1111111 0.3636364), wk = 0.0022447 k( 12) = ( 0.0000000 0.1111111 0.4545455), wk = 0.0022447 k( 13) = ( 0.0000000 0.1111111 -0.4545455), wk = 0.0022447 k( 14) = ( 0.0000000 0.1111111 -0.3636364), wk = 0.0022447 k( 15) = ( 0.0000000 0.1111111 -0.2727273), wk = 0.0022447 k( 16) = ( 0.0000000 0.1111111 -0.1818182), wk = 0.0022447 k( 17) = ( 0.0000000 0.1111111 -0.0909091), wk = 0.0022447 k( 18) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0022447 k( 19) = ( 0.0000000 0.2222222 0.0909091), wk = 0.0022447 k( 20) = ( 0.0000000 0.2222222 0.1818182), wk = 0.0022447 k( 21) = ( 0.0000000 0.2222222 0.2727273), wk = 0.0022447 k( 22) = ( 0.0000000 0.2222222 0.3636364), wk = 0.0022447 k( 23) = ( 0.0000000 0.2222222 0.4545455), wk = 0.0022447 k( 24) = ( 0.0000000 0.2222222 -0.4545455), wk = 0.0022447 k( 25) = ( 0.0000000 0.2222222 -0.3636364), wk = 0.0022447 k( 26) = ( 0.0000000 0.2222222 -0.2727273), wk = 0.0022447 k( 27) = ( 0.0000000 0.2222222 -0.1818182), wk = 0.0022447 k( 28) = ( 0.0000000 0.2222222 -0.0909091), wk = 0.0022447 k( 29) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0022447 k( 30) = ( 0.0000000 0.3333333 0.0909091), wk = 0.0022447 k( 31) = ( 0.0000000 0.3333333 0.1818182), wk = 0.0022447 k( 32) = ( 0.0000000 0.3333333 0.2727273), wk = 0.0022447 k( 33) = ( 0.0000000 0.3333333 0.3636364), wk = 0.0022447 k( 34) = ( 0.0000000 0.3333333 0.4545455), wk = 0.0022447 k( 35) = ( 0.0000000 0.3333333 -0.4545455), wk = 0.0022447 k( 36) = ( 0.0000000 0.3333333 -0.3636364), wk = 0.0022447 k( 37) = ( 0.0000000 0.3333333 -0.2727273), wk = 0.0022447 k( 38) = ( 0.0000000 0.3333333 -0.1818182), wk = 0.0022447 k( 39) = ( 0.0000000 0.3333333 -0.0909091), wk = 0.0022447 k( 40) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0022447 k( 41) = ( 0.0000000 0.4444444 0.0909091), wk = 0.0022447 k( 42) = ( 0.0000000 0.4444444 0.1818182), wk = 0.0022447 k( 43) = ( 0.0000000 0.4444444 0.2727273), wk = 0.0022447 k( 44) = ( 0.0000000 0.4444444 0.3636364), wk = 0.0022447 k( 45) = ( 0.0000000 0.4444444 0.4545455), wk = 0.0022447 k( 46) = ( 0.0000000 0.4444444 -0.4545455), wk = 0.0022447 k( 47) = ( 0.0000000 0.4444444 -0.3636364), wk = 0.0022447 k( 48) = ( 0.0000000 0.4444444 -0.2727273), wk = 0.0022447 k( 49) = ( 0.0000000 0.4444444 -0.1818182), wk = 0.0022447 k( 50) = ( 0.0000000 0.4444444 -0.0909091), wk = 0.0022447 k( 51) = ( 0.1111111 0.0000000 -0.0000000), wk = 0.0022447 k( 52) = ( 0.1111111 0.0000000 0.0909091), wk = 0.0022447 k( 53) = ( 0.1111111 0.0000000 0.1818182), wk = 0.0022447 k( 54) = ( 0.1111111 0.0000000 0.2727273), wk = 0.0022447 k( 55) = ( 0.1111111 0.0000000 0.3636364), wk = 0.0022447 k( 56) = ( 0.1111111 0.0000000 0.4545455), wk = 0.0022447 k( 57) = ( 0.1111111 0.0000000 -0.4545455), wk = 0.0022447 k( 58) = ( 0.1111111 0.0000000 -0.3636364), wk = 0.0022447 k( 59) = ( 0.1111111 0.0000000 -0.2727273), wk = 0.0022447 k( 60) = ( 0.1111111 0.0000000 -0.1818182), wk = 0.0022447 k( 61) = ( 0.1111111 0.0000000 -0.0909091), wk = 0.0022447 k( 62) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0022447 k( 63) = ( 0.1111111 0.1111111 0.0909091), wk = 0.0022447 k( 64) = ( 0.1111111 0.1111111 0.1818182), wk = 0.0022447 k( 65) = ( 0.1111111 0.1111111 0.2727273), wk = 0.0022447 k( 66) = ( 0.1111111 0.1111111 0.3636364), wk = 0.0022447 k( 67) = ( 0.1111111 0.1111111 0.4545455), wk = 0.0022447 k( 68) = ( 0.1111111 0.1111111 -0.4545455), wk = 0.0022447 k( 69) = ( 0.1111111 0.1111111 -0.3636364), wk = 0.0022447 k( 70) = ( 0.1111111 0.1111111 -0.2727273), wk = 0.0022447 k( 71) = ( 0.1111111 0.1111111 -0.1818182), wk = 0.0022447 k( 72) = ( 0.1111111 0.1111111 -0.0909091), wk = 0.0022447 k( 73) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0022447 k( 74) = ( 0.1111111 0.2222222 0.0909091), wk = 0.0022447 k( 75) = ( 0.1111111 0.2222222 0.1818182), wk = 0.0022447 k( 76) = ( 0.1111111 0.2222222 0.2727273), wk = 0.0022447 k( 77) = ( 0.1111111 0.2222222 0.3636364), wk = 0.0022447 k( 78) = ( 0.1111111 0.2222222 0.4545455), wk = 0.0022447 k( 79) = ( 0.1111111 0.2222222 -0.4545455), wk = 0.0022447 k( 80) = ( 0.1111111 0.2222222 -0.3636364), wk = 0.0022447 k( 81) = ( 0.1111111 0.2222222 -0.2727273), wk = 0.0022447 k( 82) = ( 0.1111111 0.2222222 -0.1818182), wk = 0.0022447 k( 83) = ( 0.1111111 0.2222222 -0.0909091), wk = 0.0022447 k( 84) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0022447 k( 85) = ( 0.1111111 0.3333333 0.0909091), wk = 0.0022447 k( 86) = ( 0.1111111 0.3333333 0.1818182), wk = 0.0022447 k( 87) = ( 0.1111111 0.3333333 0.2727273), wk = 0.0022447 k( 88) = ( 0.1111111 0.3333333 0.3636364), wk = 0.0022447 k( 89) = ( 0.1111111 0.3333333 0.4545455), wk = 0.0022447 k( 90) = ( 0.1111111 0.3333333 -0.4545455), wk = 0.0022447 k( 91) = ( 0.1111111 0.3333333 -0.3636364), wk = 0.0022447 k( 92) = ( 0.1111111 0.3333333 -0.2727273), wk = 0.0022447 k( 93) = ( 0.1111111 0.3333333 -0.1818182), wk = 0.0022447 k( 94) = ( 0.1111111 0.3333333 -0.0909091), wk = 0.0022447 k( 95) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0022447 k( 96) = ( 0.1111111 0.4444444 0.0909091), wk = 0.0022447 k( 97) = ( 0.1111111 0.4444444 0.1818182), wk = 0.0022447 k( 98) = ( 0.1111111 0.4444444 0.2727273), wk = 0.0022447 k( 99) = ( 0.1111111 0.4444444 0.3636364), wk = 0.0022447 k( 100) = ( 0.1111111 0.4444444 0.4545455), wk = 0.0022447 k( 101) = ( 0.1111111 0.4444444 -0.4545455), wk = 0.0022447 k( 102) = ( 0.1111111 0.4444444 -0.3636364), wk = 0.0022447 k( 103) = ( 0.1111111 0.4444444 -0.2727273), wk = 0.0022447 k( 104) = ( 0.1111111 0.4444444 -0.1818182), wk = 0.0022447 k( 105) = ( 0.1111111 0.4444444 -0.0909091), wk = 0.0022447 k( 106) = ( 0.1111111 -0.4444444 0.0000000), wk = 0.0022447 k( 107) = ( 0.1111111 -0.4444444 0.0909091), wk = 0.0022447 k( 108) = ( 0.1111111 -0.4444444 0.1818182), wk = 0.0022447 k( 109) = ( 0.1111111 -0.4444444 0.2727273), wk = 0.0022447 k( 110) = ( 0.1111111 -0.4444444 0.3636364), wk = 0.0022447 k( 111) = ( 0.1111111 -0.4444444 0.4545455), wk = 0.0022447 k( 112) = ( 0.1111111 -0.4444444 -0.4545455), wk = 0.0022447 k( 113) = ( 0.1111111 -0.4444444 -0.3636364), wk = 0.0022447 k( 114) = ( 0.1111111 -0.4444444 -0.2727273), wk = 0.0022447 k( 115) = ( 0.1111111 -0.4444444 -0.1818182), wk = 0.0022447 k( 116) = ( 0.1111111 -0.4444444 -0.0909091), wk = 0.0022447 k( 117) = ( 0.1111111 -0.3333333 -0.0000000), wk = 0.0022447 k( 118) = ( 0.1111111 -0.3333333 0.0909091), wk = 0.0022447 k( 119) = ( 0.1111111 -0.3333333 0.1818182), wk = 0.0022447 k( 120) = ( 0.1111111 -0.3333333 0.2727273), wk = 0.0022447 k( 121) = ( 0.1111111 -0.3333333 0.3636364), wk = 0.0022447 k( 122) = ( 0.1111111 -0.3333333 0.4545455), wk = 0.0022447 k( 123) = ( 0.1111111 -0.3333333 -0.4545455), wk = 0.0022447 k( 124) = ( 0.1111111 -0.3333333 -0.3636364), wk = 0.0022447 k( 125) = ( 0.1111111 -0.3333333 -0.2727273), wk = 0.0022447 k( 126) = ( 0.1111111 -0.3333333 -0.1818182), wk = 0.0022447 k( 127) = ( 0.1111111 -0.3333333 -0.0909091), wk = 0.0022447 k( 128) = ( 0.1111111 -0.2222222 -0.0000000), wk = 0.0022447 k( 129) = ( 0.1111111 -0.2222222 0.0909091), wk = 0.0022447 k( 130) = ( 0.1111111 -0.2222222 0.1818182), wk = 0.0022447 k( 131) = ( 0.1111111 -0.2222222 0.2727273), wk = 0.0022447 k( 132) = ( 0.1111111 -0.2222222 0.3636364), wk = 0.0022447 k( 133) = ( 0.1111111 -0.2222222 0.4545455), wk = 0.0022447 k( 134) = ( 0.1111111 -0.2222222 -0.4545455), wk = 0.0022447 k( 135) = ( 0.1111111 -0.2222222 -0.3636364), wk = 0.0022447 k( 136) = ( 0.1111111 -0.2222222 -0.2727273), wk = 0.0022447 k( 137) = ( 0.1111111 -0.2222222 -0.1818182), wk = 0.0022447 k( 138) = ( 0.1111111 -0.2222222 -0.0909091), wk = 0.0022447 k( 139) = ( 0.1111111 -0.1111111 -0.0000000), wk = 0.0022447 k( 140) = ( 0.1111111 -0.1111111 0.0909091), wk = 0.0044893 k( 141) = ( 0.1111111 -0.1111111 0.1818182), wk = 0.0044893 k( 142) = ( 0.1111111 -0.1111111 0.2727273), wk = 0.0044893 k( 143) = ( 0.1111111 -0.1111111 0.3636364), wk = 0.0044893 k( 144) = ( 0.1111111 -0.1111111 0.4545455), wk = 0.0044893 k( 145) = ( 0.2222222 0.0000000 -0.0000000), wk = 0.0022447 k( 146) = ( 0.2222222 0.0000000 0.0909091), wk = 0.0022447 k( 147) = ( 0.2222222 0.0000000 0.1818182), wk = 0.0022447 k( 148) = ( 0.2222222 0.0000000 0.2727273), wk = 0.0022447 k( 149) = ( 0.2222222 0.0000000 0.3636364), wk = 0.0022447 k( 150) = ( 0.2222222 0.0000000 0.4545455), wk = 0.0022447 k( 151) = ( 0.2222222 0.0000000 -0.4545455), wk = 0.0022447 k( 152) = ( 0.2222222 0.0000000 -0.3636364), wk = 0.0022447 k( 153) = ( 0.2222222 0.0000000 -0.2727273), wk = 0.0022447 k( 154) = ( 0.2222222 0.0000000 -0.1818182), wk = 0.0022447 k( 155) = ( 0.2222222 0.0000000 -0.0909091), wk = 0.0022447 k( 156) = ( 0.2222222 0.1111111 -0.0000000), wk = 0.0022447 k( 157) = ( 0.2222222 0.1111111 0.0909091), wk = 0.0022447 k( 158) = ( 0.2222222 0.1111111 0.1818182), wk = 0.0022447 k( 159) = ( 0.2222222 0.1111111 0.2727273), wk = 0.0022447 k( 160) = ( 0.2222222 0.1111111 0.3636364), wk = 0.0022447 k( 161) = ( 0.2222222 0.1111111 0.4545455), wk = 0.0022447 k( 162) = ( 0.2222222 0.1111111 -0.4545455), wk = 0.0022447 k( 163) = ( 0.2222222 0.1111111 -0.3636364), wk = 0.0022447 k( 164) = ( 0.2222222 0.1111111 -0.2727273), wk = 0.0022447 k( 165) = ( 0.2222222 0.1111111 -0.1818182), wk = 0.0022447 k( 166) = ( 0.2222222 0.1111111 -0.0909091), wk = 0.0022447 k( 167) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0022447 k( 168) = ( 0.2222222 0.2222222 0.0909091), wk = 0.0022447 k( 169) = ( 0.2222222 0.2222222 0.1818182), wk = 0.0022447 k( 170) = ( 0.2222222 0.2222222 0.2727273), wk = 0.0022447 k( 171) = ( 0.2222222 0.2222222 0.3636364), wk = 0.0022447 k( 172) = ( 0.2222222 0.2222222 0.4545455), wk = 0.0022447 k( 173) = ( 0.2222222 0.2222222 -0.4545455), wk = 0.0022447 k( 174) = ( 0.2222222 0.2222222 -0.3636364), wk = 0.0022447 k( 175) = ( 0.2222222 0.2222222 -0.2727273), wk = 0.0022447 k( 176) = ( 0.2222222 0.2222222 -0.1818182), wk = 0.0022447 k( 177) = ( 0.2222222 0.2222222 -0.0909091), wk = 0.0022447 k( 178) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0022447 k( 179) = ( 0.2222222 0.3333333 0.0909091), wk = 0.0022447 k( 180) = ( 0.2222222 0.3333333 0.1818182), wk = 0.0022447 k( 181) = ( 0.2222222 0.3333333 0.2727273), wk = 0.0022447 k( 182) = ( 0.2222222 0.3333333 0.3636364), wk = 0.0022447 k( 183) = ( 0.2222222 0.3333333 0.4545455), wk = 0.0022447 k( 184) = ( 0.2222222 0.3333333 -0.4545455), wk = 0.0022447 k( 185) = ( 0.2222222 0.3333333 -0.3636364), wk = 0.0022447 k( 186) = ( 0.2222222 0.3333333 -0.2727273), wk = 0.0022447 k( 187) = ( 0.2222222 0.3333333 -0.1818182), wk = 0.0022447 k( 188) = ( 0.2222222 0.3333333 -0.0909091), wk = 0.0022447 k( 189) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0022447 k( 190) = ( 0.2222222 0.4444444 0.0909091), wk = 0.0022447 k( 191) = ( 0.2222222 0.4444444 0.1818182), wk = 0.0022447 k( 192) = ( 0.2222222 0.4444444 0.2727273), wk = 0.0022447 k( 193) = ( 0.2222222 0.4444444 0.3636364), wk = 0.0022447 k( 194) = ( 0.2222222 0.4444444 0.4545455), wk = 0.0022447 k( 195) = ( 0.2222222 0.4444444 -0.4545455), wk = 0.0022447 k( 196) = ( 0.2222222 0.4444444 -0.3636364), wk = 0.0022447 k( 197) = ( 0.2222222 0.4444444 -0.2727273), wk = 0.0022447 k( 198) = ( 0.2222222 0.4444444 -0.1818182), wk = 0.0022447 k( 199) = ( 0.2222222 0.4444444 -0.0909091), wk = 0.0022447 k( 200) = ( 0.2222222 -0.4444444 -0.0000000), wk = 0.0022447 k( 201) = ( 0.2222222 -0.4444444 0.0909091), wk = 0.0022447 k( 202) = ( 0.2222222 -0.4444444 0.1818182), wk = 0.0022447 k( 203) = ( 0.2222222 -0.4444444 0.2727273), wk = 0.0022447 k( 204) = ( 0.2222222 -0.4444444 0.3636364), wk = 0.0022447 k( 205) = ( 0.2222222 -0.4444444 0.4545455), wk = 0.0022447 k( 206) = ( 0.2222222 -0.4444444 -0.4545455), wk = 0.0022447 k( 207) = ( 0.2222222 -0.4444444 -0.3636364), wk = 0.0022447 k( 208) = ( 0.2222222 -0.4444444 -0.2727273), wk = 0.0022447 k( 209) = ( 0.2222222 -0.4444444 -0.1818182), wk = 0.0022447 k( 210) = ( 0.2222222 -0.4444444 -0.0909091), wk = 0.0022447 k( 211) = ( 0.2222222 -0.3333333 -0.0000000), wk = 0.0022447 k( 212) = ( 0.2222222 -0.3333333 0.0909091), wk = 0.0022447 k( 213) = ( 0.2222222 -0.3333333 0.1818182), wk = 0.0022447 k( 214) = ( 0.2222222 -0.3333333 0.2727273), wk = 0.0022447 k( 215) = ( 0.2222222 -0.3333333 0.3636364), wk = 0.0022447 k( 216) = ( 0.2222222 -0.3333333 0.4545455), wk = 0.0022447 k( 217) = ( 0.2222222 -0.3333333 -0.4545455), wk = 0.0022447 k( 218) = ( 0.2222222 -0.3333333 -0.3636364), wk = 0.0022447 k( 219) = ( 0.2222222 -0.3333333 -0.2727273), wk = 0.0022447 k( 220) = ( 0.2222222 -0.3333333 -0.1818182), wk = 0.0022447 k( 221) = ( 0.2222222 -0.3333333 -0.0909091), wk = 0.0022447 k( 222) = ( 0.2222222 -0.2222222 0.0000000), wk = 0.0022447 k( 223) = ( 0.2222222 -0.2222222 0.0909091), wk = 0.0044893 k( 224) = ( 0.2222222 -0.2222222 0.1818182), wk = 0.0044893 k( 225) = ( 0.2222222 -0.2222222 0.2727273), wk = 0.0044893 k( 226) = ( 0.2222222 -0.2222222 0.3636364), wk = 0.0044893 k( 227) = ( 0.2222222 -0.2222222 0.4545455), wk = 0.0044893 k( 228) = ( 0.2222222 -0.1111111 -0.0000000), wk = 0.0022447 k( 229) = ( 0.2222222 -0.1111111 0.0909091), wk = 0.0022447 k( 230) = ( 0.2222222 -0.1111111 0.1818182), wk = 0.0022447 k( 231) = ( 0.2222222 -0.1111111 0.2727273), wk = 0.0022447 k( 232) = ( 0.2222222 -0.1111111 0.3636364), wk = 0.0022447 k( 233) = ( 0.2222222 -0.1111111 0.4545455), wk = 0.0022447 k( 234) = ( 0.2222222 -0.1111111 -0.4545455), wk = 0.0022447 k( 235) = ( 0.2222222 -0.1111111 -0.3636364), wk = 0.0022447 k( 236) = ( 0.2222222 -0.1111111 -0.2727273), wk = 0.0022447 k( 237) = ( 0.2222222 -0.1111111 -0.1818182), wk = 0.0022447 k( 238) = ( 0.2222222 -0.1111111 -0.0909091), wk = 0.0022447 k( 239) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0022447 k( 240) = ( 0.3333333 -0.0000000 0.0909091), wk = 0.0022447 k( 241) = ( 0.3333333 -0.0000000 0.1818182), wk = 0.0022447 k( 242) = ( 0.3333333 -0.0000000 0.2727273), wk = 0.0022447 k( 243) = ( 0.3333333 -0.0000000 0.3636364), wk = 0.0022447 k( 244) = ( 0.3333333 -0.0000000 0.4545455), wk = 0.0022447 k( 245) = ( 0.3333333 -0.0000000 -0.4545455), wk = 0.0022447 k( 246) = ( 0.3333333 -0.0000000 -0.3636364), wk = 0.0022447 k( 247) = ( 0.3333333 -0.0000000 -0.2727273), wk = 0.0022447 k( 248) = ( 0.3333333 -0.0000000 -0.1818182), wk = 0.0022447 k( 249) = ( 0.3333333 -0.0000000 -0.0909091), wk = 0.0022447 k( 250) = ( 0.3333333 0.1111111 -0.0000000), wk = 0.0022447 k( 251) = ( 0.3333333 0.1111111 0.0909091), wk = 0.0022447 k( 252) = ( 0.3333333 0.1111111 0.1818182), wk = 0.0022447 k( 253) = ( 0.3333333 0.1111111 0.2727273), wk = 0.0022447 k( 254) = ( 0.3333333 0.1111111 0.3636364), wk = 0.0022447 k( 255) = ( 0.3333333 0.1111111 0.4545455), wk = 0.0022447 k( 256) = ( 0.3333333 0.1111111 -0.4545455), wk = 0.0022447 k( 257) = ( 0.3333333 0.1111111 -0.3636364), wk = 0.0022447 k( 258) = ( 0.3333333 0.1111111 -0.2727273), wk = 0.0022447 k( 259) = ( 0.3333333 0.1111111 -0.1818182), wk = 0.0022447 k( 260) = ( 0.3333333 0.1111111 -0.0909091), wk = 0.0022447 k( 261) = ( 0.3333333 0.2222222 -0.0000000), wk = 0.0022447 k( 262) = ( 0.3333333 0.2222222 0.0909091), wk = 0.0022447 k( 263) = ( 0.3333333 0.2222222 0.1818182), wk = 0.0022447 k( 264) = ( 0.3333333 0.2222222 0.2727273), wk = 0.0022447 k( 265) = ( 0.3333333 0.2222222 0.3636364), wk = 0.0022447 k( 266) = ( 0.3333333 0.2222222 0.4545455), wk = 0.0022447 k( 267) = ( 0.3333333 0.2222222 -0.4545455), wk = 0.0022447 k( 268) = ( 0.3333333 0.2222222 -0.3636364), wk = 0.0022447 k( 269) = ( 0.3333333 0.2222222 -0.2727273), wk = 0.0022447 k( 270) = ( 0.3333333 0.2222222 -0.1818182), wk = 0.0022447 k( 271) = ( 0.3333333 0.2222222 -0.0909091), wk = 0.0022447 k( 272) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0022447 k( 273) = ( 0.3333333 0.3333333 0.0909091), wk = 0.0022447 k( 274) = ( 0.3333333 0.3333333 0.1818182), wk = 0.0022447 k( 275) = ( 0.3333333 0.3333333 0.2727273), wk = 0.0022447 k( 276) = ( 0.3333333 0.3333333 0.3636364), wk = 0.0022447 k( 277) = ( 0.3333333 0.3333333 0.4545455), wk = 0.0022447 k( 278) = ( 0.3333333 0.3333333 -0.4545455), wk = 0.0022447 k( 279) = ( 0.3333333 0.3333333 -0.3636364), wk = 0.0022447 k( 280) = ( 0.3333333 0.3333333 -0.2727273), wk = 0.0022447 k( 281) = ( 0.3333333 0.3333333 -0.1818182), wk = 0.0022447 k( 282) = ( 0.3333333 0.3333333 -0.0909091), wk = 0.0022447 k( 283) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0022447 k( 284) = ( 0.3333333 0.4444444 0.0909091), wk = 0.0022447 k( 285) = ( 0.3333333 0.4444444 0.1818182), wk = 0.0022447 k( 286) = ( 0.3333333 0.4444444 0.2727273), wk = 0.0022447 k( 287) = ( 0.3333333 0.4444444 0.3636364), wk = 0.0022447 k( 288) = ( 0.3333333 0.4444444 0.4545455), wk = 0.0022447 k( 289) = ( 0.3333333 0.4444444 -0.4545455), wk = 0.0022447 k( 290) = ( 0.3333333 0.4444444 -0.3636364), wk = 0.0022447 k( 291) = ( 0.3333333 0.4444444 -0.2727273), wk = 0.0022447 k( 292) = ( 0.3333333 0.4444444 -0.1818182), wk = 0.0022447 k( 293) = ( 0.3333333 0.4444444 -0.0909091), wk = 0.0022447 k( 294) = ( 0.3333333 -0.4444444 0.0000000), wk = 0.0022447 k( 295) = ( 0.3333333 -0.4444444 0.0909091), wk = 0.0022447 k( 296) = ( 0.3333333 -0.4444444 0.1818182), wk = 0.0022447 k( 297) = ( 0.3333333 -0.4444444 0.2727273), wk = 0.0022447 k( 298) = ( 0.3333333 -0.4444444 0.3636364), wk = 0.0022447 k( 299) = ( 0.3333333 -0.4444444 0.4545455), wk = 0.0022447 k( 300) = ( 0.3333333 -0.4444444 -0.4545455), wk = 0.0022447 k( 301) = ( 0.3333333 -0.4444444 -0.3636364), wk = 0.0022447 k( 302) = ( 0.3333333 -0.4444444 -0.2727273), wk = 0.0022447 k( 303) = ( 0.3333333 -0.4444444 -0.1818182), wk = 0.0022447 k( 304) = ( 0.3333333 -0.4444444 -0.0909091), wk = 0.0022447 k( 305) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0022447 k( 306) = ( 0.3333333 -0.3333333 0.0909091), wk = 0.0044893 k( 307) = ( 0.3333333 -0.3333333 0.1818182), wk = 0.0044893 k( 308) = ( 0.3333333 -0.3333333 0.2727273), wk = 0.0044893 k( 309) = ( 0.3333333 -0.3333333 0.3636364), wk = 0.0044893 k( 310) = ( 0.3333333 -0.3333333 0.4545455), wk = 0.0044893 k( 311) = ( 0.3333333 -0.2222222 -0.0000000), wk = 0.0022447 k( 312) = ( 0.3333333 -0.2222222 0.0909091), wk = 0.0022447 k( 313) = ( 0.3333333 -0.2222222 0.1818182), wk = 0.0022447 k( 314) = ( 0.3333333 -0.2222222 0.2727273), wk = 0.0022447 k( 315) = ( 0.3333333 -0.2222222 0.3636364), wk = 0.0022447 k( 316) = ( 0.3333333 -0.2222222 0.4545455), wk = 0.0022447 k( 317) = ( 0.3333333 -0.2222222 -0.4545455), wk = 0.0022447 k( 318) = ( 0.3333333 -0.2222222 -0.3636364), wk = 0.0022447 k( 319) = ( 0.3333333 -0.2222222 -0.2727273), wk = 0.0022447 k( 320) = ( 0.3333333 -0.2222222 -0.1818182), wk = 0.0022447 k( 321) = ( 0.3333333 -0.2222222 -0.0909091), wk = 0.0022447 k( 322) = ( 0.3333333 -0.1111111 -0.0000000), wk = 0.0022447 k( 323) = ( 0.3333333 -0.1111111 0.0909091), wk = 0.0022447 k( 324) = ( 0.3333333 -0.1111111 0.1818182), wk = 0.0022447 k( 325) = ( 0.3333333 -0.1111111 0.2727273), wk = 0.0022447 k( 326) = ( 0.3333333 -0.1111111 0.3636364), wk = 0.0022447 k( 327) = ( 0.3333333 -0.1111111 0.4545455), wk = 0.0022447 k( 328) = ( 0.3333333 -0.1111111 -0.4545455), wk = 0.0022447 k( 329) = ( 0.3333333 -0.1111111 -0.3636364), wk = 0.0022447 k( 330) = ( 0.3333333 -0.1111111 -0.2727273), wk = 0.0022447 k( 331) = ( 0.3333333 -0.1111111 -0.1818182), wk = 0.0022447 k( 332) = ( 0.3333333 -0.1111111 -0.0909091), wk = 0.0022447 k( 333) = ( 0.4444444 0.0000000 -0.0000000), wk = 0.0022447 k( 334) = ( 0.4444444 0.0000000 0.0909091), wk = 0.0022447 k( 335) = ( 0.4444444 0.0000000 0.1818182), wk = 0.0022447 k( 336) = ( 0.4444444 0.0000000 0.2727273), wk = 0.0022447 k( 337) = ( 0.4444444 0.0000000 0.3636364), wk = 0.0022447 k( 338) = ( 0.4444444 0.0000000 0.4545455), wk = 0.0022447 k( 339) = ( 0.4444444 0.0000000 -0.4545455), wk = 0.0022447 k( 340) = ( 0.4444444 0.0000000 -0.3636364), wk = 0.0022447 k( 341) = ( 0.4444444 0.0000000 -0.2727273), wk = 0.0022447 k( 342) = ( 0.4444444 0.0000000 -0.1818182), wk = 0.0022447 k( 343) = ( 0.4444444 0.0000000 -0.0909091), wk = 0.0022447 k( 344) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0022447 k( 345) = ( 0.4444444 0.1111111 0.0909091), wk = 0.0022447 k( 346) = ( 0.4444444 0.1111111 0.1818182), wk = 0.0022447 k( 347) = ( 0.4444444 0.1111111 0.2727273), wk = 0.0022447 k( 348) = ( 0.4444444 0.1111111 0.3636364), wk = 0.0022447 k( 349) = ( 0.4444444 0.1111111 0.4545455), wk = 0.0022447 k( 350) = ( 0.4444444 0.1111111 -0.4545455), wk = 0.0022447 k( 351) = ( 0.4444444 0.1111111 -0.3636364), wk = 0.0022447 k( 352) = ( 0.4444444 0.1111111 -0.2727273), wk = 0.0022447 k( 353) = ( 0.4444444 0.1111111 -0.1818182), wk = 0.0022447 k( 354) = ( 0.4444444 0.1111111 -0.0909091), wk = 0.0022447 k( 355) = ( 0.4444444 0.2222222 -0.0000000), wk = 0.0022447 k( 356) = ( 0.4444444 0.2222222 0.0909091), wk = 0.0022447 k( 357) = ( 0.4444444 0.2222222 0.1818182), wk = 0.0022447 k( 358) = ( 0.4444444 0.2222222 0.2727273), wk = 0.0022447 k( 359) = ( 0.4444444 0.2222222 0.3636364), wk = 0.0022447 k( 360) = ( 0.4444444 0.2222222 0.4545455), wk = 0.0022447 k( 361) = ( 0.4444444 0.2222222 -0.4545455), wk = 0.0022447 k( 362) = ( 0.4444444 0.2222222 -0.3636364), wk = 0.0022447 k( 363) = ( 0.4444444 0.2222222 -0.2727273), wk = 0.0022447 k( 364) = ( 0.4444444 0.2222222 -0.1818182), wk = 0.0022447 k( 365) = ( 0.4444444 0.2222222 -0.0909091), wk = 0.0022447 k( 366) = ( 0.4444444 0.3333333 -0.0000000), wk = 0.0022447 k( 367) = ( 0.4444444 0.3333333 0.0909091), wk = 0.0022447 k( 368) = ( 0.4444444 0.3333333 0.1818182), wk = 0.0022447 k( 369) = ( 0.4444444 0.3333333 0.2727273), wk = 0.0022447 k( 370) = ( 0.4444444 0.3333333 0.3636364), wk = 0.0022447 k( 371) = ( 0.4444444 0.3333333 0.4545455), wk = 0.0022447 k( 372) = ( 0.4444444 0.3333333 -0.4545455), wk = 0.0022447 k( 373) = ( 0.4444444 0.3333333 -0.3636364), wk = 0.0022447 k( 374) = ( 0.4444444 0.3333333 -0.2727273), wk = 0.0022447 k( 375) = ( 0.4444444 0.3333333 -0.1818182), wk = 0.0022447 k( 376) = ( 0.4444444 0.3333333 -0.0909091), wk = 0.0022447 k( 377) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0022447 k( 378) = ( 0.4444444 0.4444444 0.0909091), wk = 0.0022447 k( 379) = ( 0.4444444 0.4444444 0.1818182), wk = 0.0022447 k( 380) = ( 0.4444444 0.4444444 0.2727273), wk = 0.0022447 k( 381) = ( 0.4444444 0.4444444 0.3636364), wk = 0.0022447 k( 382) = ( 0.4444444 0.4444444 0.4545455), wk = 0.0022447 k( 383) = ( 0.4444444 0.4444444 -0.4545455), wk = 0.0022447 k( 384) = ( 0.4444444 0.4444444 -0.3636364), wk = 0.0022447 k( 385) = ( 0.4444444 0.4444444 -0.2727273), wk = 0.0022447 k( 386) = ( 0.4444444 0.4444444 -0.1818182), wk = 0.0022447 k( 387) = ( 0.4444444 0.4444444 -0.0909091), wk = 0.0022447 k( 388) = ( 0.4444444 -0.4444444 0.0000000), wk = 0.0022447 k( 389) = ( 0.4444444 -0.4444444 0.0909091), wk = 0.0044893 k( 390) = ( 0.4444444 -0.4444444 0.1818182), wk = 0.0044893 k( 391) = ( 0.4444444 -0.4444444 0.2727273), wk = 0.0044893 k( 392) = ( 0.4444444 -0.4444444 0.3636364), wk = 0.0044893 k( 393) = ( 0.4444444 -0.4444444 0.4545455), wk = 0.0044893 k( 394) = ( 0.4444444 -0.3333333 -0.0000000), wk = 0.0022447 k( 395) = ( 0.4444444 -0.3333333 0.0909091), wk = 0.0022447 k( 396) = ( 0.4444444 -0.3333333 0.1818182), wk = 0.0022447 k( 397) = ( 0.4444444 -0.3333333 0.2727273), wk = 0.0022447 k( 398) = ( 0.4444444 -0.3333333 0.3636364), wk = 0.0022447 k( 399) = ( 0.4444444 -0.3333333 0.4545455), wk = 0.0022447 k( 400) = ( 0.4444444 -0.3333333 -0.4545455), wk = 0.0022447 k( 401) = ( 0.4444444 -0.3333333 -0.3636364), wk = 0.0022447 k( 402) = ( 0.4444444 -0.3333333 -0.2727273), wk = 0.0022447 k( 403) = ( 0.4444444 -0.3333333 -0.1818182), wk = 0.0022447 k( 404) = ( 0.4444444 -0.3333333 -0.0909091), wk = 0.0022447 k( 405) = ( 0.4444444 -0.2222222 0.0000000), wk = 0.0022447 k( 406) = ( 0.4444444 -0.2222222 0.0909091), wk = 0.0022447 k( 407) = ( 0.4444444 -0.2222222 0.1818182), wk = 0.0022447 k( 408) = ( 0.4444444 -0.2222222 0.2727273), wk = 0.0022447 k( 409) = ( 0.4444444 -0.2222222 0.3636364), wk = 0.0022447 k( 410) = ( 0.4444444 -0.2222222 0.4545455), wk = 0.0022447 k( 411) = ( 0.4444444 -0.2222222 -0.4545455), wk = 0.0022447 k( 412) = ( 0.4444444 -0.2222222 -0.3636364), wk = 0.0022447 k( 413) = ( 0.4444444 -0.2222222 -0.2727273), wk = 0.0022447 k( 414) = ( 0.4444444 -0.2222222 -0.1818182), wk = 0.0022447 k( 415) = ( 0.4444444 -0.2222222 -0.0909091), wk = 0.0022447 k( 416) = ( 0.4444444 -0.1111111 -0.0000000), wk = 0.0022447 k( 417) = ( 0.4444444 -0.1111111 0.0909091), wk = 0.0022447 k( 418) = ( 0.4444444 -0.1111111 0.1818182), wk = 0.0022447 k( 419) = ( 0.4444444 -0.1111111 0.2727273), wk = 0.0022447 k( 420) = ( 0.4444444 -0.1111111 0.3636364), wk = 0.0022447 k( 421) = ( 0.4444444 -0.1111111 0.4545455), wk = 0.0022447 k( 422) = ( 0.4444444 -0.1111111 -0.4545455), wk = 0.0022447 k( 423) = ( 0.4444444 -0.1111111 -0.3636364), wk = 0.0022447 k( 424) = ( 0.4444444 -0.1111111 -0.2727273), wk = 0.0022447 k( 425) = ( 0.4444444 -0.1111111 -0.1818182), wk = 0.0022447 k( 426) = ( 0.4444444 -0.1111111 -0.0909091), wk = 0.0022447 Dense grid: 13303 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 8981 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 68, 22) NL pseudopotentials 0.02 Mb ( 34, 34) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 371) G-vector shells 0.00 Mb ( 175) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 68, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.02 Mb ( 34, 2, 22) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 13.99891, renormalised to 14.00000 Starting wfc are 18 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 3.6 secs per-process dynamical memory: 20.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 2.9 total cpu time spent up to now is 22.5 secs total energy = -162.90914774 Ry Harris-Foulkes estimate = -162.91077247 Ry estimated scf accuracy < 0.00411218 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 2.0 total cpu time spent up to now is 29.9 secs total energy = -162.90958505 Ry Harris-Foulkes estimate = -162.90970572 Ry estimated scf accuracy < 0.00030462 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 2.5 total cpu time spent up to now is 38.4 secs total energy = -162.90967075 Ry Harris-Foulkes estimate = -162.90967962 Ry estimated scf accuracy < 0.00002905 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 46.2 secs total energy = -162.90967617 Ry Harris-Foulkes estimate = -162.90967576 Ry estimated scf accuracy < 0.00000059 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-09, avg # of iterations = 2.2 total cpu time spent up to now is 53.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1113 PWs) bands (ev): -12.3135 -12.3135 -12.3004 -12.3004 -11.3100 -11.3100 -11.2799 -11.2799 -11.1929 -11.1929 -0.7837 -0.7837 15.3683 15.3683 16.8891 16.8891 17.3984 17.3984 20.3666 20.3666 20.8389 20.8390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1488 ( 1119 PWs) bands (ev): -12.3047 -12.3047 -12.2978 -12.2978 -11.3002 -11.3002 -11.2748 -11.2748 -11.1998 -11.1998 -0.5319 -0.5319 14.9969 14.9969 15.8484 15.8484 16.2614 16.2614 19.5049 19.5049 20.2314 20.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2976 ( 1119 PWs) bands (ev): -12.2917 -12.2917 -12.2838 -12.2838 -11.2753 -11.2753 -11.2570 -11.2570 -11.2180 -11.2180 0.2243 0.2243 13.5419 13.5419 14.3700 14.3700 14.7043 14.7043 17.7974 17.7974 19.9914 19.9914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4465 ( 1139 PWs) bands (ev): -12.2852 -12.2852 -12.2634 -12.2634 -11.2579 -11.2579 -11.2402 -11.2402 -11.2125 -11.2125 1.4815 1.4815 11.9269 11.9269 12.6519 12.6519 13.5385 13.5385 16.5245 16.5245 17.7726 17.7726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5953 ( 1126 PWs) bands (ev): -12.2808 -12.2808 -12.2520 -12.2520 -11.2714 -11.2714 -11.2320 -11.2320 -11.1622 -11.1622 3.2169 3.2169 10.4155 10.4155 10.9275 10.9275 12.6583 12.6583 15.3653 15.3653 15.6845 15.6845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7441 ( 1116 PWs) bands (ev): -12.2788 -12.2788 -12.2487 -12.2487 -11.2841 -11.2841 -11.2225 -11.2225 -11.1280 -11.1280 5.3293 5.3293 8.0640 8.0640 10.2403 10.2403 12.1898 12.1898 14.3008 14.3008 15.2674 15.2674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1149 0.0909 ( 1118 PWs) bands (ev): -12.3082 -12.3082 -12.2964 -12.2964 -11.3030 -11.3030 -11.2752 -11.2752 -11.1966 -11.1966 -0.5413 -0.5413 14.4766 14.4766 15.4440 15.4440 17.1324 17.1324 19.2712 19.2712 20.5980 20.5980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1149 0.2398 ( 1127 PWs) bands (ev): -12.2998 -12.2998 -12.2844 -12.2844 -11.2871 -11.2871 -11.2616 -11.2616 -11.2082 -11.2082 0.0186 0.0186 12.8048 12.8048 14.5162 14.5162 16.2564 16.2564 18.2506 18.2506 20.1364 20.1364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1149 0.3886 ( 1126 PWs) bands (ev): -12.2903 -12.2903 -12.2673 -12.2673 -11.2673 -11.2673 -11.2416 -11.2416 -11.2152 -11.2152 1.0797 1.0797 11.0780 11.0780 13.4107 13.4107 14.5965 14.5965 17.7080 17.7081 19.3466 19.3466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1149 0.5374 ( 1117 PWs) bands (ev): -12.2830 -12.2830 -12.2546 -12.2546 -11.2650 -11.2650 -11.2380 -11.2380 -11.1799 -11.1799 2.6226 2.6226 9.7142 9.7142 12.2785 12.2785 12.7330 12.7330 16.2733 16.2733 17.2855 17.2855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9935 0.9935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1149 0.6862 ( 1112 PWs) bands (ev): -12.2788 -12.2788 -12.2495 -12.2495 -11.2776 -11.2776 -11.2266 -11.2266 -11.1436 -11.1436 4.5660 4.5660 8.5377 8.5377 10.4207 10.4207 11.8192 11.8192 15.0263 15.0263 16.6339 16.6339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1149 0.8350 ( 1118 PWs) bands (ev): -12.2777 -12.2777 -12.2486 -12.2486 -11.2820 -11.2820 -11.2226 -11.2226 -11.1314 -11.1314 5.9533 5.9533 7.4382 7.4382 9.7014 9.7014 11.6202 11.6202 14.7159 14.7159 16.4637 16.4637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1149-0.6531 ( 1114 PWs) bands (ev): -12.2795 -12.2795 -12.2501 -12.2501 -11.2752 -11.2752 -11.2287 -11.2287 -11.1501 -11.1501 4.1103 4.1103 8.8208 8.8208 10.8237 10.8237 11.9355 11.9355 15.2129 15.2129 16.7322 16.7322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1149-0.5043 ( 1124 PWs) bands (ev): -12.2843 -12.2843 -12.2568 -12.2568 -11.2628 -11.2628 -11.2401 -11.2401 -11.1892 -11.1892 2.2405 2.2405 9.9860 9.9860 12.5444 12.5444 13.1455 13.1455 16.6704 16.6704 17.5424 17.5424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1149-0.3555 ( 1126 PWs) bands (ev): -12.2923 -12.2923 -12.2710 -12.2710 -11.2713 -11.2713 -11.2443 -11.2443 -11.2169 -11.2169 0.8011 0.8011 11.4329 11.4329 13.6672 13.6672 14.9837 14.9837 17.8759 17.8759 19.6295 19.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1149-0.2067 ( 1129 PWs) bands (ev): -12.3019 -12.3019 -12.2879 -12.2879 -11.2915 -11.2915 -11.2658 -11.2658 -11.2050 -11.2050 -0.1493 -0.1493 13.2205 13.2205 14.7224 14.7224 16.5762 16.5762 18.3906 18.3906 20.3696 20.3696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1149-0.0579 ( 1115 PWs) bands (ev): -12.3093 -12.3093 -12.2976 -12.2976 -11.3047 -11.3047 -11.2765 -11.2765 -11.1953 -11.1953 -0.5973 -0.5973 14.6508 14.6508 15.7515 15.7515 17.0162 17.0162 19.6031 19.6031 20.5315 20.5316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2297 0.1819 ( 1128 PWs) bands (ev): -12.3038 -12.3038 -12.2800 -12.2800 -11.2916 -11.2916 -11.2585 -11.2585 -11.2017 -11.2017 0.1848 0.1848 11.5815 11.5815 14.0905 14.0905 17.1514 17.1514 17.7985 17.7985 20.5028 20.5028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2297 0.3307 ( 1120 PWs) bands (ev): -12.2987 -12.2987 -12.2658 -12.2658 -11.2829 -11.2829 -11.2426 -11.2426 -11.2018 -11.2018 1.0461 1.0461 9.7271 9.7271 13.4477 13.4477 16.3370 16.3370 17.3916 17.3916 20.6268 20.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9834 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2297 0.4795 ( 1117 PWs) bands (ev): -12.2894 -12.2894 -12.2554 -12.2554 -11.2718 -11.2718 -11.2388 -11.2388 -11.1855 -11.1855 2.3766 2.3766 8.3143 8.3143 12.4759 12.4759 14.4598 14.4598 17.3785 17.3785 18.7194 18.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2297 0.6283 ( 1115 PWs) bands (ev): -12.2808 -12.2808 -12.2506 -12.2506 -11.2694 -11.2694 -11.2330 -11.2330 -11.1647 -11.1647 4.0467 4.0467 7.4986 7.4986 11.4092 11.4092 12.1643 12.1643 16.0633 16.0633 19.2357 19.2357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2297 0.7772 ( 1115 PWs) bands (ev): -12.2764 -12.2764 -12.2496 -12.2496 -11.2719 -11.2719 -11.2258 -11.2258 -11.1535 -11.1535 5.3367 5.3367 7.7381 7.7381 9.2344 9.2344 11.5160 11.5160 15.5305 15.5305 19.1242 19.1242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2297 0.9260 ( 1111 PWs) bands (ev): -12.2777 -12.2777 -12.2498 -12.2498 -11.2710 -11.2710 -11.2282 -11.2282 -11.1568 -11.1568 4.9149 4.9149 7.4529 7.4529 10.1840 10.1840 11.6534 11.6534 15.6766 15.6766 19.1811 19.1812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2297-0.5622 ( 1116 PWs) bands (ev): -12.2843 -12.2843 -12.2521 -12.2521 -11.2690 -11.2690 -11.2366 -11.2366 -11.1733 -11.1733 3.2822 3.2822 7.7722 7.7722 11.9519 11.9519 13.1302 13.1302 16.5669 16.5669 19.0579 19.0580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2297-0.4134 ( 1116 PWs) bands (ev): -12.2937 -12.2937 -12.2594 -12.2594 -11.2763 -11.2763 -11.2394 -11.2394 -11.1946 -11.1946 1.7313 1.7313 8.8787 8.8787 12.9120 12.9120 15.3797 15.3797 17.5809 17.5809 19.2405 19.2405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2297-0.2646 ( 1123 PWs) bands (ev): -12.3018 -12.3018 -12.2719 -12.2719 -11.2875 -11.2875 -11.2489 -11.2489 -11.2031 -11.2031 0.6028 0.6028 10.5072 10.5072 13.8046 13.8046 16.9334 16.9334 17.4005 17.4005 20.9835 20.9835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2297-0.1157 ( 1129 PWs) bands (ev): -12.3035 -12.3035 -12.2862 -12.2862 -11.2933 -11.2933 -11.2653 -11.2653 -11.2000 -11.2000 -0.0387 -0.0387 12.4675 12.4675 14.2265 14.2265 16.6415 16.6415 18.3964 18.3964 20.4917 20.4917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2297 0.0331 ( 1132 PWs) bands (ev): -12.3017 -12.3017 -12.2921 -12.2921 -11.2941 -11.2941 -11.2703 -11.2703 -11.1988 -11.1988 -0.1787 -0.1787 13.3128 13.3128 14.5026 14.5026 15.6386 15.6386 19.3338 19.3338 20.2497 20.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3446 0.2728 ( 1119 PWs) bands (ev): -12.3023 -12.3023 -12.2623 -12.2623 -11.2897 -11.2897 -11.2396 -11.2396 -11.1919 -11.1919 1.3754 1.3754 8.5623 8.5623 13.1923 13.1923 16.8674 16.8674 17.3227 17.3227 20.6740 20.6740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3446 0.4216 ( 1117 PWs) bands (ev): -12.2980 -12.2980 -12.2542 -12.2542 -11.2863 -11.2863 -11.2352 -11.2352 -11.1791 -11.1791 2.4704 2.4704 7.0348 7.0348 12.6780 12.6780 16.3802 16.3802 16.9311 16.9311 19.7527 19.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3446 0.5705 ( 1111 PWs) bands (ev): -12.2881 -12.2881 -12.2512 -12.2512 -11.2745 -11.2745 -11.2341 -11.2341 -11.1747 -11.1747 3.7194 3.7194 6.3385 6.3385 11.8802 11.8802 13.9874 13.9874 17.2772 17.2772 18.6911 18.6911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3446 0.7193 ( 1113 PWs) bands (ev): -12.2787 -12.2787 -12.2520 -12.2520 -11.2627 -11.2627 -11.2299 -11.2299 -11.1805 -11.1805 4.1975 4.1975 7.3711 7.3711 10.4866 10.4866 11.9932 11.9932 16.7471 16.7471 20.3162 20.3162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3446 0.8681 ( 1115 PWs) bands (ev): -12.2769 -12.2769 -12.2524 -12.2524 -11.2608 -11.2608 -11.2281 -11.2281 -11.1826 -11.1826 4.2043 4.2043 8.0530 8.0530 9.6931 9.6931 11.8117 11.8117 16.6603 16.6603 21.0059 21.0059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3446 1.0169 ( 1112 PWs) bands (ev): -12.2845 -12.2845 -12.2512 -12.2512 -11.2699 -11.2699 -11.2333 -11.2333 -11.1759 -11.1759 4.0011 4.0011 6.4581 6.4581 11.5758 11.5758 13.1167 13.1167 17.0821 17.0821 19.1004 19.1004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3446-0.4713 ( 1118 PWs) bands (ev): -12.2950 -12.2950 -12.2527 -12.2527 -11.2831 -11.2831 -11.2348 -11.2348 -11.1763 -11.1763 2.9015 2.9015 6.6782 6.6782 12.4208 12.4208 15.6954 15.6954 17.1447 17.1447 19.0375 19.0375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3446-0.3224 ( 1116 PWs) bands (ev): -12.3018 -12.3018 -12.2590 -12.2590 -11.2897 -11.2897 -11.2374 -11.2374 -11.1873 -11.1873 1.6971 1.6971 7.9886 7.9886 13.0841 13.0841 16.7298 16.7298 17.2918 17.2918 20.9345 20.9345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3446-0.1736 ( 1125 PWs) bands (ev): -12.3002 -12.3002 -12.2701 -12.2701 -11.2862 -11.2862 -11.2471 -11.2471 -11.1999 -11.1999 0.8842 0.8842 9.8628 9.8628 13.2186 13.2186 16.2656 16.2656 17.5991 17.5991 20.7293 20.7293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3446-0.0248 ( 1125 PWs) bands (ev): -12.2922 -12.2922 -12.2822 -12.2822 -11.2760 -11.2760 -11.2616 -11.2616 -11.2052 -11.2052 0.5523 0.5523 11.8375 11.8375 12.9161 12.9161 14.2537 14.2537 19.3383 19.3383 20.2440 20.2440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3446 0.1240 ( 1121 PWs) bands (ev): -12.2979 -12.2979 -12.2745 -12.2745 -11.2831 -11.2831 -11.2522 -11.2522 -11.2026 -11.2026 0.7186 0.7186 10.5660 10.5660 13.1681 13.1681 15.4815 15.4815 18.1332 18.1332 20.8681 20.8681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4595 0.3638 ( 1123 PWs) bands (ev): -12.3018 -12.3018 -12.2527 -12.2527 -11.2929 -11.2929 -11.2328 -11.2328 -11.1730 -11.1730 2.8487 2.8487 6.1321 6.1321 12.7106 12.7106 16.4236 16.4236 17.5095 17.5095 21.1340 21.1341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4595 0.5126 ( 1121 PWs) bands (ev): -12.2974 -12.2974 -12.2516 -12.2516 -11.2875 -11.2875 -11.2323 -11.2323 -11.1733 -11.1733 3.3479 3.3479 5.8208 5.8208 12.3589 12.3589 16.1364 16.1364 16.8848 16.8848 19.6859 19.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4595 0.6614 ( 1117 PWs) bands (ev): -12.2868 -12.2868 -12.2551 -12.2551 -11.2696 -11.2696 -11.2319 -11.2319 -11.1919 -11.1919 3.0262 3.0262 7.3187 7.3187 11.6857 11.6857 13.4730 13.4730 17.9161 17.9161 19.2224 19.2224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4595 0.8102 ( 1113 PWs) bands (ev): -12.2790 -12.2790 -12.2593 -12.2593 -11.2540 -11.2540 -11.2254 -11.2254 -11.2151 -11.2151 2.8167 2.8167 9.5102 9.5102 9.9615 9.9615 12.3072 12.3072 18.0123 18.0123 20.9599 20.9599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4595 0.9590 ( 1118 PWs) bands (ev): -12.2856 -12.2856 -12.2557 -12.2557 -11.2672 -11.2672 -11.2316 -11.2316 -11.1947 -11.1947 2.9869 2.9869 7.5468 7.5468 11.5732 11.5732 13.2192 13.2192 17.9676 17.9676 19.3259 19.3259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4595 1.1079 ( 1123 PWs) bands (ev): -12.2964 -12.2964 -12.2518 -12.2518 -11.2861 -11.2861 -11.2323 -11.2323 -11.1746 -11.1746 3.3357 3.3357 5.9156 5.9156 12.2966 12.2966 15.8544 15.8544 16.9981 16.9981 19.5426 19.5426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4595-0.3803 ( 1124 PWs) bands (ev): -12.3018 -12.3018 -12.2523 -12.2523 -11.2930 -11.2930 -11.2326 -11.2326 -11.1720 -11.1720 2.9419 2.9419 6.0103 6.0103 12.6982 12.6982 16.4088 16.4088 17.5121 17.5121 21.1711 21.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4595-0.2315 ( 1117 PWs) bands (ev): -12.2980 -12.2980 -12.2577 -12.2577 -11.2856 -11.2856 -11.2349 -11.2349 -11.1876 -11.1876 2.1253 2.1253 7.5232 7.5232 12.5658 12.5658 15.9979 15.9979 17.1469 17.1469 20.4623 20.4623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4595-0.0827 ( 1119 PWs) bands (ev): -12.2878 -12.2878 -12.2669 -12.2669 -11.2664 -11.2664 -11.2419 -11.2419 -11.2092 -11.2092 1.6346 1.6346 9.6284 9.6284 11.9736 11.9736 13.5706 13.5706 18.7128 18.7128 20.2547 20.2547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4595 0.0661 ( 1119 PWs) bands (ev): -12.2867 -12.2867 -12.2679 -12.2679 -11.2639 -11.2639 -11.2433 -11.2433 -11.2108 -11.2108 1.6080 1.6080 9.8760 9.8760 11.8366 11.8366 13.4028 13.4028 18.8773 18.8773 20.2742 20.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4595 0.2150 ( 1118 PWs) bands (ev): -12.2971 -12.2971 -12.2585 -12.2585 -11.2839 -11.2839 -11.2353 -11.2353 -11.1901 -11.1901 2.0499 2.0499 7.7357 7.7357 12.5257 12.5257 15.7083 15.7083 17.2957 17.2957 20.4185 20.4185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0291 0.0909 ( 1118 PWs) bands (ev): -12.3082 -12.3082 -12.2964 -12.2964 -11.3030 -11.3030 -11.2752 -11.2752 -11.1966 -11.1966 -0.5413 -0.5413 14.4766 14.4766 15.4440 15.4440 17.1324 17.1324 19.2712 19.2712 20.5980 20.5980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0291 0.2398 ( 1127 PWs) bands (ev): -12.2998 -12.2998 -12.2844 -12.2844 -11.2871 -11.2871 -11.2616 -11.2616 -11.2082 -11.2082 0.0186 0.0186 12.8048 12.8048 14.5162 14.5162 16.2564 16.2564 18.2506 18.2506 20.1364 20.1364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0291 0.3886 ( 1126 PWs) bands (ev): -12.2903 -12.2903 -12.2673 -12.2673 -11.2673 -11.2673 -11.2416 -11.2416 -11.2152 -11.2152 1.0797 1.0797 11.0780 11.0780 13.4107 13.4107 14.5965 14.5965 17.7080 17.7080 19.3466 19.3466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0291 0.5374 ( 1117 PWs) bands (ev): -12.2830 -12.2830 -12.2546 -12.2546 -11.2650 -11.2650 -11.2380 -11.2380 -11.1799 -11.1799 2.6226 2.6226 9.7142 9.7142 12.2785 12.2785 12.7330 12.7330 16.2733 16.2733 17.2855 17.2855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9935 0.9935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0291 0.6862 ( 1112 PWs) bands (ev): -12.2788 -12.2788 -12.2495 -12.2495 -11.2776 -11.2776 -11.2266 -11.2266 -11.1436 -11.1436 4.5660 4.5660 8.5377 8.5377 10.4207 10.4207 11.8192 11.8192 15.0263 15.0263 16.6339 16.6339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0291 0.8350 ( 1118 PWs) bands (ev): -12.2777 -12.2777 -12.2486 -12.2486 -11.2820 -11.2820 -11.2226 -11.2226 -11.1314 -11.1314 5.9533 5.9533 7.4382 7.4382 9.7014 9.7014 11.6202 11.6202 14.7159 14.7159 16.4637 16.4637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0291-0.6531 ( 1114 PWs) bands (ev): -12.2795 -12.2795 -12.2501 -12.2501 -11.2752 -11.2752 -11.2287 -11.2287 -11.1501 -11.1501 4.1103 4.1103 8.8208 8.8208 10.8237 10.8237 11.9355 11.9355 15.2129 15.2129 16.7322 16.7322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0291-0.5043 ( 1124 PWs) bands (ev): -12.2843 -12.2843 -12.2568 -12.2568 -11.2628 -11.2628 -11.2401 -11.2401 -11.1892 -11.1892 2.2404 2.2404 9.9860 9.9860 12.5444 12.5444 13.1455 13.1455 16.6704 16.6704 17.5424 17.5424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0291-0.3555 ( 1126 PWs) bands (ev): -12.2923 -12.2923 -12.2710 -12.2710 -11.2713 -11.2713 -11.2443 -11.2443 -11.2169 -11.2169 0.8011 0.8011 11.4329 11.4329 13.6672 13.6672 14.9837 14.9837 17.8759 17.8759 19.6295 19.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0291-0.2067 ( 1129 PWs) bands (ev): -12.3019 -12.3019 -12.2879 -12.2879 -11.2915 -11.2915 -11.2658 -11.2658 -11.2050 -11.2050 -0.1493 -0.1493 13.2205 13.2205 14.7224 14.7224 16.5762 16.5762 18.3906 18.3906 20.3696 20.3696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0291-0.0579 ( 1115 PWs) bands (ev): -12.3093 -12.3093 -12.2976 -12.2976 -11.3047 -11.3047 -11.2765 -11.2765 -11.1953 -11.1953 -0.5973 -0.5973 14.6508 14.6508 15.7515 15.7515 17.0162 17.0162 19.6031 19.6031 20.5315 20.5316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0857 0.1819 ( 1133 PWs) bands (ev): -12.3009 -12.3009 -12.2932 -12.2932 -11.2941 -11.2941 -11.2707 -11.2707 -11.1987 -11.1987 -0.1911 -0.1911 13.4044 13.4044 14.6070 14.6070 15.4463 15.4463 19.5697 19.5697 20.0591 20.0591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0857 0.3307 ( 1129 PWs) bands (ev): -12.2889 -12.2889 -12.2776 -12.2776 -11.2670 -11.2670 -11.2527 -11.2527 -11.2180 -11.2180 0.6746 0.6746 12.3432 12.3432 12.7944 12.7944 14.8475 14.8475 18.4892 18.4893 18.6299 18.6299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0857 0.4795 ( 1120 PWs) bands (ev): -12.2829 -12.2829 -12.2593 -12.2593 -11.2595 -11.2595 -11.2351 -11.2351 -11.2036 -11.2036 2.0337 2.0337 10.9589 10.9589 11.3295 11.3295 13.9823 13.9823 17.2997 17.2997 17.6218 17.6219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0857 0.6283 ( 1110 PWs) bands (ev): -12.2791 -12.2791 -12.2505 -12.2505 -11.2756 -11.2756 -11.2263 -11.2263 -11.1552 -11.1552 3.8456 3.8456 9.6332 9.6332 10.1407 10.1407 12.3888 12.3888 15.9567 15.9567 16.5317 16.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0857 0.7772 ( 1122 PWs) bands (ev): -12.2775 -12.2775 -12.2484 -12.2484 -11.2858 -11.2858 -11.2199 -11.2199 -11.1275 -11.1275 5.8755 5.8755 7.7282 7.7282 9.6233 9.6233 11.5156 11.5156 15.3991 15.3991 16.1950 16.1950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0857 0.9260 ( 1125 PWs) bands (ev): -12.2779 -12.2779 -12.2488 -12.2488 -11.2828 -11.2828 -11.2218 -11.2218 -11.1359 -11.1359 4.9954 4.9954 8.5992 8.5992 9.7665 9.7665 11.7569 11.7569 15.5493 15.5493 16.2911 16.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7670 0.7670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0857-0.5622 ( 1117 PWs) bands (ev): -12.2805 -12.2805 -12.2532 -12.2532 -11.2680 -11.2680 -11.2308 -11.2308 -11.1756 -11.1756 2.9898 2.9898 10.2624 10.2624 10.6171 10.6171 13.1020 13.1020 16.5159 16.5159 16.8215 16.8215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0857-0.4134 ( 1126 PWs) bands (ev): -12.2853 -12.2853 -12.2665 -12.2665 -11.2588 -11.2588 -11.2362 -11.2362 -11.2220 -11.2220 1.3702 1.3702 11.5583 11.5583 11.9428 11.9428 14.4911 14.4911 17.7824 17.7824 18.4870 18.4870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0857-0.2646 ( 1125 PWs) bands (ev): -12.2926 -12.2926 -12.2866 -12.2866 -11.2791 -11.2791 -11.2631 -11.2631 -11.2089 -11.2089 0.2280 0.2280 12.9185 12.9185 13.5630 13.5630 15.0384 15.0384 18.9599 18.9599 19.1843 19.1843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0857-0.1157 ( 1123 PWs) bands (ev): -12.3079 -12.3079 -12.2955 -12.2955 -11.3027 -11.3027 -11.2746 -11.2746 -11.1928 -11.1928 -0.4147 -0.4147 13.5637 13.5637 15.4257 15.4257 15.9968 15.9968 19.9086 19.9086 20.3892 20.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0857 0.0331 ( 1120 PWs) bands (ev): -12.3128 -12.3128 -12.2970 -12.2970 -11.3081 -11.3081 -11.2770 -11.2770 -11.1889 -11.1889 -0.5544 -0.5544 13.6137 13.6137 16.1370 16.1370 16.6854 16.6854 19.6771 19.6771 19.8748 19.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2006 0.2728 ( 1125 PWs) bands (ev): -12.2957 -12.2957 -12.2777 -12.2777 -11.2805 -11.2805 -11.2557 -11.2557 -11.2040 -11.2040 0.6386 0.6386 11.0367 11.0367 13.1131 13.1131 14.9735 14.9735 18.5317 18.5317 20.8037 20.8037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2006 0.4216 ( 1119 PWs) bands (ev): -12.2866 -12.2866 -12.2622 -12.2622 -11.2638 -11.2638 -11.2367 -11.2367 -11.2091 -11.2091 1.7966 1.7966 9.5513 9.5513 12.5489 12.5489 14.1970 14.1970 17.5167 17.5167 18.6583 18.6583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2006 0.5705 ( 1122 PWs) bands (ev): -12.2804 -12.2804 -12.2520 -12.2520 -11.2689 -11.2689 -11.2294 -11.2294 -11.1744 -11.1744 3.3990 3.3990 8.4412 8.4412 11.4121 11.4121 13.0488 13.0488 16.5016 16.5016 17.7863 17.7863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2006 0.7193 ( 1119 PWs) bands (ev): -12.2771 -12.2771 -12.2487 -12.2487 -11.2807 -11.2807 -11.2212 -11.2212 -11.1426 -11.1426 5.2185 5.2185 7.8652 7.8652 9.7243 9.7243 11.8284 11.8284 15.6675 15.6675 18.3760 18.3760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9865 0.9865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2006 0.8681 ( 1116 PWs) bands (ev): -12.2766 -12.2766 -12.2484 -12.2484 -11.2827 -11.2827 -11.2198 -11.2198 -11.1374 -11.1374 5.6911 5.6911 7.8227 7.8227 9.1725 9.1725 11.6778 11.6778 15.5662 15.5662 18.3795 18.3795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2006 1.0169 ( 1119 PWs) bands (ev): -12.2790 -12.2790 -12.2503 -12.2503 -11.2734 -11.2734 -11.2262 -11.2262 -11.1619 -11.1619 4.0072 4.0072 8.1830 8.1830 10.9321 10.9321 12.5238 12.5238 16.1133 16.1133 18.0828 18.0828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2006-0.4713 ( 1114 PWs) bands (ev): -12.2842 -12.2842 -12.2579 -12.2579 -11.2628 -11.2628 -11.2345 -11.2345 -11.2000 -11.2000 2.2858 2.2858 9.1294 9.1294 12.2007 12.2007 13.9510 13.9510 17.4406 17.4406 17.7803 17.7803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2006-0.3224 ( 1125 PWs) bands (ev): -12.2924 -12.2924 -12.2724 -12.2724 -11.2737 -11.2737 -11.2487 -11.2487 -11.2089 -11.2089 0.9712 0.9712 10.5194 10.5194 13.0235 13.0235 14.6204 14.6204 18.1006 18.1006 20.3809 20.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2006-0.1736 ( 1132 PWs) bands (ev): -12.3027 -12.3027 -12.2864 -12.2864 -11.2934 -11.2934 -11.2660 -11.2660 -11.1941 -11.1941 0.1380 0.1380 11.9044 11.9044 13.3993 13.3993 15.8367 15.8367 19.3924 19.3924 20.2510 20.2510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2006-0.0248 ( 1124 PWs) bands (ev): -12.3095 -12.3095 -12.2924 -12.2924 -11.3033 -11.3033 -11.2727 -11.2727 -11.1863 -11.1863 -0.1964 -0.1964 12.1856 12.1856 14.9836 14.9836 15.7661 15.7661 19.5311 19.5311 19.9956 19.9956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2006 0.1240 ( 1126 PWs) bands (ev): -12.3058 -12.3058 -12.2894 -12.2894 -11.2982 -11.2982 -11.2694 -11.2694 -11.1903 -11.1903 -0.0291 -0.0291 12.1015 12.1015 13.8163 13.8163 16.1353 16.1353 19.3535 19.3535 20.2177 20.2177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3155 0.3638 ( 1120 PWs) bands (ev): -12.2949 -12.2949 -12.2605 -12.2605 -11.2801 -11.2801 -11.2363 -11.2363 -11.1953 -11.1953 1.9137 1.9137 8.1802 8.1802 12.4347 12.4347 15.1176 15.1176 17.6227 17.6227 20.3444 20.3444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3155 0.5126 ( 1118 PWs) bands (ev): -12.2864 -12.2864 -12.2526 -12.2526 -11.2713 -11.2713 -11.2335 -11.2335 -11.1812 -11.1812 3.2515 3.2515 7.0228 7.0228 12.6956 12.6956 13.7561 13.7561 16.9548 16.9548 17.6039 17.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3155 0.6614 ( 1114 PWs) bands (ev): -12.2795 -12.2795 -12.2496 -12.2496 -11.2723 -11.2723 -11.2267 -11.2267 -11.1644 -11.1644 4.4963 4.4963 6.9001 6.9001 11.3759 11.3759 12.6176 12.6176 16.1683 16.1683 17.8288 17.8288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3155 0.8102 ( 1108 PWs) bands (ev): -12.2767 -12.2767 -12.2493 -12.2493 -11.2752 -11.2752 -11.2213 -11.2213 -11.1572 -11.1572 4.7928 4.7928 8.4703 8.4703 8.9804 8.9804 12.3971 12.3971 15.7833 15.7833 19.7752 19.7752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3155 0.9590 ( 1114 PWs) bands (ev): -12.2790 -12.2790 -12.2495 -12.2495 -11.2728 -11.2728 -11.2258 -11.2258 -11.1630 -11.1630 4.5754 4.5754 7.0015 7.0015 11.1008 11.1008 12.5726 12.5726 16.0867 16.0867 18.0098 18.0098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3155 1.1079 ( 1117 PWs) bands (ev): -12.2855 -12.2855 -12.2520 -12.2520 -11.2709 -11.2709 -11.2332 -11.2332 -11.1791 -11.1791 3.4122 3.4122 6.9405 6.9405 12.6696 12.6696 13.5790 13.5790 16.9697 16.9697 17.3681 17.3681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3155-0.3803 ( 1119 PWs) bands (ev): -12.2940 -12.2940 -12.2594 -12.2594 -11.2789 -11.2789 -11.2356 -11.2356 -11.1945 -11.1945 2.0461 2.0461 8.0220 8.0220 12.4915 12.4915 14.9729 14.9729 17.4968 17.4968 20.0467 20.0467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3155-0.2315 ( 1126 PWs) bands (ev): -12.3004 -12.3004 -12.2712 -12.2712 -11.2879 -11.2879 -11.2488 -11.2488 -11.1942 -11.1942 1.0495 1.0495 9.6045 9.6045 12.0248 12.0248 16.1301 16.1301 18.7537 18.7537 19.9467 19.9467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3155-0.0827 ( 1129 PWs) bands (ev): -12.3012 -12.3012 -12.2830 -12.2830 -11.2912 -11.2912 -11.2633 -11.2633 -11.1889 -11.1889 0.5267 0.5267 10.7749 10.7749 12.5961 12.5961 15.1022 15.1022 19.6428 19.6428 20.7838 20.7838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3155 0.0661 ( 1129 PWs) bands (ev): -12.3010 -12.3010 -12.2839 -12.2839 -11.2913 -11.2913 -11.2642 -11.2642 -11.1886 -11.1886 0.4990 0.4990 10.8114 10.8114 12.7879 12.7879 14.8556 14.8556 19.8235 19.8235 20.8860 20.8860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3155 0.2150 ( 1128 PWs) bands (ev): -12.3008 -12.3008 -12.2726 -12.2726 -11.2885 -11.2885 -11.2507 -11.2507 -11.1935 -11.1935 0.9673 0.9673 9.7882 9.7882 12.0017 12.0017 16.1818 16.1818 18.8509 18.8509 19.8573 19.8573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4005 0.4005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4303 0.4547 ( 1122 PWs) bands (ev): -12.2954 -12.2954 -12.2521 -12.2521 -11.2845 -11.2845 -11.2323 -11.2323 -11.1761 -11.1761 3.3122 3.3122 6.0339 6.0339 12.2320 12.2320 15.5598 15.5598 17.1200 17.1200 19.4192 19.4192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4303 0.6035 ( 1118 PWs) bands (ev): -12.2867 -12.2867 -12.2512 -12.2512 -11.2732 -11.2732 -11.2333 -11.2333 -11.1756 -11.1756 3.6202 3.6202 6.5150 6.5150 12.8116 12.8116 13.7009 13.7009 16.8856 16.8856 17.3662 17.3662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4303 0.7524 ( 1116 PWs) bands (ev): -12.2798 -12.2798 -12.2526 -12.2526 -11.2660 -11.2660 -11.2267 -11.2267 -11.1839 -11.1839 3.3956 3.3956 8.4828 8.4828 10.7527 10.7527 13.2799 13.2799 16.5833 16.5833 18.2297 18.2297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4303 0.9012 ( 1119 PWs) bands (ev): -12.2803 -12.2803 -12.2524 -12.2524 -11.2663 -11.2663 -11.2276 -11.2276 -11.1829 -11.1829 3.4138 3.4138 8.2274 8.2274 11.0450 11.0450 13.2812 13.2812 16.6230 16.6230 18.0201 18.0201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4303 1.0500 ( 1117 PWs) bands (ev): -12.2877 -12.2877 -12.2511 -12.2511 -11.2745 -11.2745 -11.2335 -11.2335 -11.1751 -11.1751 3.6360 3.6360 6.3632 6.3632 12.8148 12.8148 13.9175 13.9175 16.8357 16.8357 17.5183 17.5183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4303 1.1988 ( 1121 PWs) bands (ev): -12.2962 -12.2962 -12.2524 -12.2524 -11.2854 -11.2854 -11.2320 -11.2320 -11.1768 -11.1768 3.2152 3.2152 6.1039 6.1039 12.1317 12.1317 15.7199 15.7199 17.2234 17.2234 19.7144 19.7144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4303-0.2894 ( 1119 PWs) bands (ev): -12.2999 -12.2999 -12.2583 -12.2583 -11.2887 -11.2887 -11.2336 -11.2336 -11.1864 -11.1864 2.2615 2.2615 7.3456 7.3456 11.2809 11.2809 16.5738 16.5738 18.3963 18.3963 19.9657 19.9657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4303-0.1405 ( 1121 PWs) bands (ev): -12.2956 -12.2956 -12.2689 -12.2689 -11.2821 -11.2821 -11.2458 -11.2458 -11.1936 -11.1936 1.5917 1.5917 9.0684 9.0684 10.9069 10.9069 14.7238 14.7238 19.8254 19.8254 20.8321 20.8321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4303 0.0083 ( 1125 PWs) bands (ev): -12.2887 -12.2887 -12.2778 -12.2778 -11.2736 -11.2736 -11.2574 -11.2574 -11.1953 -11.1953 1.3780 1.3780 9.7733 9.7733 11.8297 11.8297 12.6386 12.6386 21.0411 21.0411 22.1933 22.1933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6663 0.6663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4303 0.1571 ( 1123 PWs) bands (ev): -12.2964 -12.2964 -12.2676 -12.2676 -11.2832 -11.2832 -11.2440 -11.2440 -11.1931 -11.1931 1.6446 1.6446 8.8864 8.8864 10.8975 10.8975 15.0160 15.0160 19.6372 19.6372 20.6392 20.6392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4303 0.3059 ( 1117 PWs) bands (ev): -12.2999 -12.2999 -12.2574 -12.2574 -11.2888 -11.2888 -11.2330 -11.2330 -11.1853 -11.1853 2.3599 2.3599 7.1697 7.1697 11.3624 11.3624 16.5780 16.5780 18.2613 18.2613 20.0822 20.0822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4886-0.2728 ( 1115 PWs) bands (ev): -12.2962 -12.2962 -12.2530 -12.2530 -11.2844 -11.2844 -11.2348 -11.2348 -11.1771 -11.1771 2.7562 2.7562 6.7864 6.7864 12.5084 12.5084 15.9414 15.9414 17.0685 17.0685 19.2505 19.2505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4886-0.1240 ( 1120 PWs) bands (ev): -12.2872 -12.2872 -12.2578 -12.2578 -11.2671 -11.2671 -11.2357 -11.2357 -11.1980 -11.1980 2.1910 2.1910 8.7535 8.7535 12.7649 12.7649 14.0955 14.0955 17.2421 17.2421 18.1301 18.1301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4886 0.0248 ( 1119 PWs) bands (ev): -12.2831 -12.2831 -12.2604 -12.2604 -11.2591 -11.2591 -11.2303 -11.2303 -11.2130 -11.2130 2.0372 2.0372 10.3274 10.3274 11.2416 11.2416 14.0706 14.0706 17.6924 17.6924 18.3503 18.3503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4886 0.1736 ( 1119 PWs) bands (ev): -12.2902 -12.2902 -12.2560 -12.2560 -11.2732 -11.2732 -11.2362 -11.2362 -11.1898 -11.1898 2.3406 2.3406 8.0306 8.0306 13.0219 13.0219 14.4968 14.4968 17.0318 17.0318 18.3637 18.3637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4886 0.3224 ( 1122 PWs) bands (ev): -12.2985 -12.2985 -12.2520 -12.2520 -11.2883 -11.2883 -11.2336 -11.2336 -11.1734 -11.1734 2.9928 2.9928 6.2994 6.2994 12.1191 12.1191 16.5490 16.5490 17.2882 17.2882 19.9236 19.9236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4886 0.4713 ( 1118 PWs) bands (ev): -12.3003 -12.3003 -12.2519 -12.2519 -11.2909 -11.2909 -11.2302 -11.2302 -11.1747 -11.1747 3.3414 3.3414 5.8623 5.8623 10.9907 10.9907 17.0378 17.0378 18.3566 18.3566 20.4419 20.4419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4886-1.0169 ( 1119 PWs) bands (ev): -12.2931 -12.2931 -12.2572 -12.2572 -11.2799 -11.2799 -11.2301 -11.2301 -11.1915 -11.1915 2.8942 2.8942 7.1765 7.1765 10.2084 10.2084 14.6257 14.6257 19.7374 19.7374 21.0615 21.0615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4886-0.8681 ( 1117 PWs) bands (ev): -12.2811 -12.2811 -12.2669 -12.2669 -11.2606 -11.2606 -11.2386 -11.2386 -11.2073 -11.2073 2.5612 2.5612 8.8440 8.8440 10.1897 10.1897 11.8801 11.8801 20.5414 20.5414 22.6395 22.6395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4886-0.7193 ( 1116 PWs) bands (ev): -12.2850 -12.2850 -12.2636 -12.2636 -11.2671 -11.2671 -11.2346 -11.2346 -11.2037 -11.2037 2.6315 2.6315 8.3899 8.3899 10.0378 10.0378 12.7104 12.7104 20.4099 20.4099 22.0179 22.0179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4886-0.5705 ( 1118 PWs) bands (ev): -12.2964 -12.2964 -12.2548 -12.2548 -11.2849 -11.2849 -11.2296 -11.2296 -11.1848 -11.1848 3.0654 3.0654 6.6184 6.6184 10.4164 10.4164 15.5905 15.5905 19.2664 19.2664 20.6897 20.6897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4886-0.4216 ( 1121 PWs) bands (ev): -12.3007 -12.3007 -12.2514 -12.2514 -11.2916 -11.2916 -11.2312 -11.2312 -11.1722 -11.1722 3.3382 3.3382 5.7850 5.7850 11.3413 11.3413 17.1853 17.1853 17.9673 17.9673 20.7296 20.7296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3737-0.1819 ( 1117 PWs) bands (ev): -12.2971 -12.2971 -12.2629 -12.2629 -11.2805 -11.2805 -11.2406 -11.2406 -11.1996 -11.1996 1.3032 1.3032 9.3698 9.3698 13.2398 13.2398 15.9778 15.9778 17.4599 17.4599 20.0866 20.0866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3737-0.0331 ( 1129 PWs) bands (ev): -12.2886 -12.2886 -12.2717 -12.2717 -11.2646 -11.2646 -11.2443 -11.2443 -11.2206 -11.2206 0.9471 0.9471 11.6543 11.6543 12.7970 12.7970 14.7311 14.7311 17.9971 17.9971 18.7704 18.7704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3737 0.1157 ( 1122 PWs) bands (ev): -12.2930 -12.2930 -12.2672 -12.2672 -11.2730 -11.2730 -11.2423 -11.2423 -11.2106 -11.2106 1.0847 1.0847 10.3517 10.3517 13.5461 13.5461 15.0406 15.0406 17.5230 17.5230 19.6247 19.6247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3737 0.2646 ( 1115 PWs) bands (ev): -12.3008 -12.3008 -12.2580 -12.2580 -11.2876 -11.2876 -11.2383 -11.2383 -11.1867 -11.1867 1.7055 1.7055 8.2711 8.2711 12.5011 12.5011 17.1594 17.1594 17.7008 17.7008 20.7932 20.7932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3737 0.4134 ( 1115 PWs) bands (ev): -12.3009 -12.3009 -12.2524 -12.2524 -11.2904 -11.2904 -11.2341 -11.2341 -11.1739 -11.1739 2.7268 2.7268 6.7605 6.7605 11.1463 11.1463 17.4273 17.4273 18.5889 18.5889 21.0993 21.0993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3737 0.5622 ( 1113 PWs) bands (ev): -12.2924 -12.2924 -12.2519 -12.2519 -11.2800 -11.2800 -11.2306 -11.2306 -11.1794 -11.1794 3.7138 3.7138 6.2779 6.2779 10.1126 10.1126 14.7962 14.7962 19.4221 19.4221 20.7803 20.7803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3737-0.9260 ( 1114 PWs) bands (ev): -12.2799 -12.2799 -12.2565 -12.2565 -11.2595 -11.2595 -11.2287 -11.2287 -11.1992 -11.1992 3.8625 3.8625 7.5478 7.5478 9.4983 9.4983 11.8117 11.8117 19.2796 19.2796 22.3389 22.3389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3737-0.7772 ( 1111 PWs) bands (ev): -12.2757 -12.2757 -12.2590 -12.2590 -11.2513 -11.2513 -11.2286 -11.2286 -11.2073 -11.2073 3.8281 3.8281 8.3569 8.3569 9.3167 9.3167 10.8069 10.8069 19.2165 19.2165 23.0148 23.0149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3737-0.6283 ( 1115 PWs) bands (ev): -12.2869 -12.2869 -12.2534 -12.2534 -11.2716 -11.2716 -11.2296 -11.2296 -11.1872 -11.1872 3.8694 3.8694 6.6528 6.6528 9.7884 9.7884 13.4207 13.4207 19.4016 19.4016 21.3530 21.3531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3958 0.3958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3737-0.4795 ( 1112 PWs) bands (ev): -12.2980 -12.2980 -12.2515 -12.2515 -11.2874 -11.2874 -11.2324 -11.2324 -11.1740 -11.1740 3.2275 3.2275 6.3626 6.3626 10.6374 10.6374 16.4463 16.4463 19.0566 19.0566 20.6949 20.6949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3737-0.3307 ( 1119 PWs) bands (ev): -12.3020 -12.3020 -12.2549 -12.2549 -11.2905 -11.2905 -11.2364 -11.2364 -11.1789 -11.1789 2.1208 2.1208 7.5153 7.5153 11.8746 11.8746 17.6699 17.6699 18.0761 18.0761 21.5293 21.5293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2589-0.0909 ( 1126 PWs) bands (ev): -12.2980 -12.2980 -12.2803 -12.2803 -11.2827 -11.2827 -11.2568 -11.2568 -11.2113 -11.2113 0.2114 0.2114 12.3955 12.3955 14.2901 14.2901 15.9101 15.9101 18.1455 18.1455 19.9154 19.9154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2589 0.0579 ( 1129 PWs) bands (ev): -12.2960 -12.2960 -12.2831 -12.2831 -11.2810 -11.2810 -11.2594 -11.2594 -11.2123 -11.2123 0.1554 0.1554 12.9015 12.9015 14.3662 14.3662 15.5051 15.5051 18.2137 18.2137 19.5172 19.5173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2589 0.2067 ( 1119 PWs) bands (ev): -12.3029 -12.3029 -12.2698 -12.2698 -11.2879 -11.2879 -11.2471 -11.2471 -11.2036 -11.2036 0.6021 0.6021 10.6848 10.6848 13.2888 13.2888 17.5127 17.5127 18.2925 18.2925 21.4383 21.4383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2589 0.3555 ( 1116 PWs) bands (ev): -12.3014 -12.3014 -12.2587 -12.2587 -11.2873 -11.2873 -11.2398 -11.2398 -11.1881 -11.1881 1.5362 1.5362 8.8566 8.8566 11.7854 11.7854 17.5696 17.5696 18.9942 18.9942 21.3080 21.3080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2589 0.5043 ( 1116 PWs) bands (ev): -12.2923 -12.2923 -12.2527 -12.2527 -11.2780 -11.2780 -11.2370 -11.2370 -11.1766 -11.1766 2.8907 2.8907 7.5866 7.5866 10.5693 10.5693 15.1316 15.1316 18.9009 18.9009 20.4061 20.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2589 0.6531 ( 1115 PWs) bands (ev): -12.2810 -12.2810 -12.2518 -12.2518 -11.2636 -11.2636 -11.2355 -11.2355 -11.1752 -11.1752 4.3449 4.3449 7.1729 7.1729 9.7558 9.7558 12.0833 12.0833 18.1013 18.1013 20.3544 20.3544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8784 0.8784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2589-0.8350 ( 1111 PWs) bands (ev): -12.2745 -12.2745 -12.2531 -12.2531 -11.2547 -11.2547 -11.2342 -11.2342 -11.1783 -11.1783 4.9593 4.9593 8.1937 8.1937 9.0028 9.0028 10.0648 10.0648 17.8021 17.8021 20.1680 20.1680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2589-0.6862 ( 1113 PWs) bands (ev): -12.2789 -12.2789 -12.2521 -12.2521 -11.2606 -11.2606 -11.2352 -11.2352 -11.1760 -11.1760 4.5847 4.5847 7.2797 7.2797 9.6211 9.6211 11.4614 11.4614 17.9917 17.9917 20.2923 20.2923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2589-0.5374 ( 1115 PWs) bands (ev): -12.2898 -12.2898 -12.2521 -12.2521 -11.2750 -11.2750 -11.2367 -11.2367 -11.1755 -11.1755 3.2285 3.2285 7.4003 7.4003 10.3534 10.3534 14.4503 14.4503 18.6854 18.6854 20.4723 20.4723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2589-0.3886 ( 1117 PWs) bands (ev): -12.2999 -12.2999 -12.2569 -12.2569 -11.2859 -11.2859 -11.2389 -11.2389 -11.1849 -11.1849 1.8054 1.8054 8.5210 8.5210 11.4831 11.4831 17.1805 17.1805 19.1497 19.1497 20.8102 20.8102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2589-0.2398 ( 1121 PWs) bands (ev): -12.3033 -12.3033 -12.2670 -12.2670 -11.2885 -11.2885 -11.2449 -11.2449 -11.2005 -11.2005 0.7687 0.7687 10.2370 10.2370 12.9456 12.9456 17.7923 17.7923 18.4266 18.4266 21.7308 21.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1440-0.0000 ( 1127 PWs) bands (ev): -12.3014 -12.3014 -12.2959 -12.2959 -11.2956 -11.2956 -11.2723 -11.2723 -11.2029 -11.2029 -0.4074 -0.4074 14.7652 14.7652 15.5099 15.5099 15.8919 15.8919 19.0888 19.0888 20.0587 20.0587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1440 0.1488 ( 1125 PWs) bands (ev): -12.3048 -12.3048 -12.2851 -12.2851 -11.2934 -11.2934 -11.2637 -11.2637 -11.2050 -11.2050 -0.1550 -0.1550 13.0620 13.0620 14.4648 14.4648 17.5154 17.5154 18.7167 18.7167 20.7988 20.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1440 0.2976 ( 1123 PWs) bands (ev): -12.3012 -12.3012 -12.2701 -12.2701 -11.2851 -11.2851 -11.2468 -11.2468 -11.2064 -11.2064 0.5999 0.5999 11.0457 11.0457 13.0389 13.0389 17.1746 17.1746 18.9231 18.9232 21.1075 21.1076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1440 0.4465 ( 1119 PWs) bands (ev): -12.2919 -12.2919 -12.2581 -12.2581 -11.2727 -11.2727 -11.2417 -11.2417 -11.1911 -11.1911 1.8421 1.8421 9.4538 9.4538 11.7362 11.7362 15.2418 15.2418 18.6667 18.6667 18.7844 18.7844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1440 0.5953 ( 1114 PWs) bands (ev): -12.2826 -12.2826 -12.2517 -12.2517 -11.2673 -11.2673 -11.2381 -11.2381 -11.1673 -11.1673 3.5077 3.5077 8.3566 8.3566 10.7994 10.7994 12.5312 12.5312 17.0431 17.0431 18.1247 18.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1440 0.7441 ( 1117 PWs) bands (ev): -12.2770 -12.2770 -12.2499 -12.2499 -11.2699 -11.2699 -11.2295 -11.2295 -11.1521 -11.1521 5.2649 5.2649 7.7647 7.7647 10.0104 10.0104 10.3954 10.3954 16.3718 16.3718 17.7447 17.7447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0583 0.1819 ( 1128 PWs) bands (ev): -12.3038 -12.3038 -12.2800 -12.2800 -11.2916 -11.2916 -11.2585 -11.2585 -11.2017 -11.2017 0.1848 0.1848 11.5815 11.5815 14.0905 14.0905 17.1514 17.1514 17.7985 17.7985 20.5028 20.5028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0583 0.3307 ( 1120 PWs) bands (ev): -12.2987 -12.2987 -12.2658 -12.2658 -11.2829 -11.2829 -11.2426 -11.2426 -11.2018 -11.2018 1.0461 1.0461 9.7271 9.7271 13.4477 13.4477 16.3370 16.3370 17.3916 17.3916 20.6268 20.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9834 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0583 0.4795 ( 1117 PWs) bands (ev): -12.2894 -12.2894 -12.2554 -12.2554 -11.2718 -11.2718 -11.2388 -11.2388 -11.1855 -11.1855 2.3766 2.3766 8.3143 8.3143 12.4759 12.4759 14.4598 14.4598 17.3785 17.3785 18.7194 18.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0583 0.6283 ( 1115 PWs) bands (ev): -12.2808 -12.2808 -12.2506 -12.2506 -11.2694 -11.2694 -11.2330 -11.2330 -11.1647 -11.1647 4.0467 4.0467 7.4986 7.4986 11.4092 11.4092 12.1643 12.1643 16.0633 16.0633 19.2357 19.2357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0583 0.7772 ( 1115 PWs) bands (ev): -12.2764 -12.2764 -12.2496 -12.2496 -11.2719 -11.2719 -11.2258 -11.2258 -11.1535 -11.1535 5.3367 5.3367 7.7381 7.7381 9.2344 9.2344 11.5160 11.5160 15.5305 15.5305 19.1242 19.1242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0583 0.9260 ( 1111 PWs) bands (ev): -12.2777 -12.2777 -12.2498 -12.2498 -11.2710 -11.2710 -11.2282 -11.2282 -11.1568 -11.1568 4.9149 4.9149 7.4529 7.4529 10.1840 10.1840 11.6534 11.6534 15.6766 15.6766 19.1811 19.1811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0583-0.5622 ( 1116 PWs) bands (ev): -12.2843 -12.2843 -12.2521 -12.2521 -11.2690 -11.2690 -11.2366 -11.2366 -11.1733 -11.1733 3.2822 3.2822 7.7722 7.7722 11.9519 11.9519 13.1302 13.1302 16.5669 16.5669 19.0579 19.0580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0583-0.4134 ( 1116 PWs) bands (ev): -12.2937 -12.2937 -12.2594 -12.2594 -11.2763 -11.2763 -11.2394 -11.2394 -11.1946 -11.1946 1.7313 1.7313 8.8787 8.8787 12.9120 12.9120 15.3797 15.3797 17.5809 17.5809 19.2405 19.2405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0583-0.2646 ( 1123 PWs) bands (ev): -12.3018 -12.3018 -12.2719 -12.2719 -11.2875 -11.2875 -11.2489 -11.2489 -11.2031 -11.2031 0.6028 0.6028 10.5072 10.5072 13.8046 13.8046 16.9334 16.9334 17.4005 17.4005 20.9835 20.9835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0583-0.1157 ( 1129 PWs) bands (ev): -12.3035 -12.3035 -12.2862 -12.2862 -11.2933 -11.2933 -11.2653 -11.2653 -11.2000 -11.2000 -0.0387 -0.0387 12.4675 12.4675 14.2265 14.2265 16.6415 16.6415 18.3964 18.3964 20.4917 20.4917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0583 0.0331 ( 1132 PWs) bands (ev): -12.3017 -12.3017 -12.2921 -12.2921 -11.2941 -11.2941 -11.2703 -11.2703 -11.1988 -11.1988 -0.1787 -0.1787 13.3128 13.3128 14.5026 14.5026 15.6386 15.6386 19.3338 19.3338 20.2497 20.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0566 0.2728 ( 1125 PWs) bands (ev): -12.2957 -12.2957 -12.2777 -12.2777 -11.2805 -11.2805 -11.2557 -11.2557 -11.2040 -11.2040 0.6386 0.6386 11.0367 11.0367 13.1131 13.1131 14.9735 14.9735 18.5317 18.5317 20.8037 20.8037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0566 0.4216 ( 1119 PWs) bands (ev): -12.2866 -12.2866 -12.2622 -12.2622 -11.2638 -11.2638 -11.2367 -11.2367 -11.2091 -11.2091 1.7966 1.7966 9.5513 9.5513 12.5489 12.5489 14.1970 14.1970 17.5167 17.5167 18.6583 18.6583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0566 0.5705 ( 1122 PWs) bands (ev): -12.2804 -12.2804 -12.2520 -12.2520 -11.2689 -11.2689 -11.2294 -11.2294 -11.1744 -11.1744 3.3990 3.3990 8.4412 8.4412 11.4121 11.4121 13.0488 13.0488 16.5016 16.5016 17.7863 17.7863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0566 0.7193 ( 1119 PWs) bands (ev): -12.2771 -12.2771 -12.2487 -12.2487 -11.2807 -11.2807 -11.2212 -11.2212 -11.1426 -11.1426 5.2185 5.2185 7.8652 7.8652 9.7243 9.7243 11.8284 11.8284 15.6675 15.6675 18.3760 18.3760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9865 0.9865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0566 0.8681 ( 1116 PWs) bands (ev): -12.2766 -12.2766 -12.2484 -12.2484 -11.2827 -11.2827 -11.2198 -11.2198 -11.1374 -11.1374 5.6911 5.6911 7.8227 7.8227 9.1725 9.1725 11.6778 11.6778 15.5662 15.5662 18.3795 18.3795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0566 1.0169 ( 1119 PWs) bands (ev): -12.2790 -12.2790 -12.2503 -12.2503 -11.2734 -11.2734 -11.2262 -11.2262 -11.1619 -11.1619 4.0072 4.0072 8.1830 8.1830 10.9321 10.9321 12.5238 12.5238 16.1133 16.1133 18.0828 18.0828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0566-0.4713 ( 1114 PWs) bands (ev): -12.2842 -12.2842 -12.2579 -12.2579 -11.2628 -11.2628 -11.2345 -11.2345 -11.2000 -11.2000 2.2858 2.2858 9.1294 9.1294 12.2007 12.2007 13.9510 13.9510 17.4406 17.4406 17.7803 17.7803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0566-0.3224 ( 1125 PWs) bands (ev): -12.2924 -12.2924 -12.2724 -12.2724 -11.2737 -11.2737 -11.2487 -11.2487 -11.2089 -11.2089 0.9712 0.9712 10.5194 10.5194 13.0235 13.0235 14.6204 14.6204 18.1006 18.1006 20.3809 20.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0566-0.1736 ( 1132 PWs) bands (ev): -12.3027 -12.3027 -12.2864 -12.2864 -11.2934 -11.2934 -11.2660 -11.2660 -11.1941 -11.1941 0.1380 0.1380 11.9044 11.9044 13.3993 13.3993 15.8367 15.8367 19.3924 19.3924 20.2510 20.2510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0566-0.0248 ( 1124 PWs) bands (ev): -12.3095 -12.3095 -12.2924 -12.2924 -11.3033 -11.3033 -11.2727 -11.2727 -11.1863 -11.1863 -0.1964 -0.1964 12.1856 12.1856 14.9836 14.9836 15.7661 15.7661 19.5311 19.5311 19.9956 19.9956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0566 0.1240 ( 1126 PWs) bands (ev): -12.3058 -12.3058 -12.2894 -12.2894 -11.2982 -11.2982 -11.2694 -11.2694 -11.1903 -11.1903 -0.0291 -0.0291 12.1015 12.1015 13.8163 13.8163 16.1353 16.1353 19.3535 19.3535 20.2176 20.2177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1715 0.3638 ( 1119 PWs) bands (ev): -12.2839 -12.2839 -12.2705 -12.2705 -11.2567 -11.2567 -11.2484 -11.2484 -11.2141 -11.2141 1.5605 1.5605 10.6252 10.6252 11.2708 11.2708 13.1163 13.1163 19.2255 19.2255 20.4372 20.4373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1715 0.5126 ( 1123 PWs) bands (ev): -12.2793 -12.2793 -12.2552 -12.2552 -11.2612 -11.2612 -11.2261 -11.2261 -11.1970 -11.1970 2.9888 2.9888 9.6568 9.6568 9.9560 9.9560 13.3821 13.3821 16.8099 16.8099 19.2931 19.2931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1715 0.6614 ( 1117 PWs) bands (ev): -12.2769 -12.2769 -12.2490 -12.2490 -11.2789 -11.2789 -11.2203 -11.2203 -11.1506 -11.1506 4.7731 4.7731 8.7661 8.7661 9.0747 9.0747 12.0728 12.0728 16.6692 16.6692 18.6094 18.6097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1715 0.8102 ( 1110 PWs) bands (ev): -12.2760 -12.2760 -12.2481 -12.2481 -11.2872 -11.2872 -11.2170 -11.2170 -11.1300 -11.1300 6.1957 6.1957 8.0566 8.0566 8.6410 8.6410 10.9362 10.9362 17.2176 17.2177 18.3709 18.3709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1715 0.9590 ( 1114 PWs) bands (ev): -12.2767 -12.2767 -12.2488 -12.2488 -11.2805 -11.2805 -11.2197 -11.2197 -11.1467 -11.1467 4.9790 4.9790 8.6816 8.6816 8.9937 8.9937 11.8721 11.8721 16.7640 16.7640 18.5621 18.5623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1715 1.1079 ( 1120 PWs) bands (ev): -12.2790 -12.2790 -12.2541 -12.2541 -11.2631 -11.2631 -11.2257 -11.2257 -11.1913 -11.1913 3.1732 3.1732 9.5438 9.5438 9.8426 9.8426 13.3462 13.3462 16.6400 16.6400 19.1928 19.1936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0121 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1715-0.3803 ( 1119 PWs) bands (ev): -12.2832 -12.2832 -12.2685 -12.2685 -11.2559 -11.2559 -11.2436 -11.2436 -11.2162 -11.2162 1.6972 1.6972 10.5370 10.5370 11.0973 11.0973 13.1378 13.1378 18.9581 18.9581 20.2913 20.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1715-0.2315 ( 1124 PWs) bands (ev): -12.2944 -12.2944 -12.2836 -12.2836 -11.2827 -11.2827 -11.2632 -11.2632 -11.1944 -11.1944 0.6803 0.6803 10.9087 10.9087 12.8450 12.8450 13.5972 13.5972 20.5299 20.5299 21.4237 21.4237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1715-0.0827 ( 1129 PWs) bands (ev): -12.3099 -12.3099 -12.2884 -12.2884 -11.3025 -11.3025 -11.2696 -11.2696 -11.1793 -11.1793 0.1544 0.1544 10.7380 10.7380 14.6940 14.6940 15.1620 15.1620 19.1673 19.1673 19.3559 19.3559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1715 0.0661 ( 1133 PWs) bands (ev): -12.3109 -12.3109 -12.2886 -12.2886 -11.3035 -11.3035 -11.2700 -11.2700 -11.1785 -11.1785 0.1267 0.1267 10.7235 10.7235 14.8531 14.8531 15.3311 15.3311 18.9520 18.9520 19.1757 19.1757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1715 0.2150 ( 1124 PWs) bands (ev): -12.2964 -12.2964 -12.2845 -12.2845 -11.2858 -11.2858 -11.2642 -11.2642 -11.1922 -11.1922 0.5973 0.5973 10.8976 10.8976 13.0581 13.0581 13.7394 13.7394 20.5318 20.5318 21.3242 21.3242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2863 0.4547 ( 1112 PWs) bands (ev): -12.2821 -12.2821 -12.2575 -12.2575 -11.2604 -11.2604 -11.2300 -11.2300 -11.2037 -11.2037 2.8899 2.8899 8.2740 8.2740 11.0993 11.0993 12.6407 12.6407 18.0218 18.0218 19.8204 19.8204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2863 0.6035 ( 1113 PWs) bands (ev): -12.2782 -12.2782 -12.2500 -12.2500 -11.2708 -11.2708 -11.2248 -11.2248 -11.1676 -11.1676 4.4006 4.4006 7.5040 7.5040 10.4523 10.4523 12.6736 12.6736 15.9401 15.9401 18.7654 18.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2863 0.7524 ( 1115 PWs) bands (ev): -12.2766 -12.2766 -12.2482 -12.2482 -11.2830 -11.2830 -11.2187 -11.2187 -11.1404 -11.1404 5.4750 5.4750 7.9075 7.9075 9.3476 9.3476 11.5329 11.5329 16.6950 16.6950 18.3762 18.3762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2863 0.9012 ( 1113 PWs) bands (ev): -12.2767 -12.2767 -12.2483 -12.2483 -11.2822 -11.2822 -11.2191 -11.2191 -11.1422 -11.1422 5.4160 5.4160 7.7790 7.7790 9.5058 9.5058 11.6340 11.6340 16.5532 16.5532 18.3803 18.3803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2863 1.0500 ( 1113 PWs) bands (ev): -12.2785 -12.2785 -12.2505 -12.2505 -11.2690 -11.2690 -11.2257 -11.2257 -11.1717 -11.1717 4.2316 4.2316 7.5505 7.5505 10.5460 10.5460 12.7317 12.7317 16.0302 16.0302 18.8487 18.8487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2863 1.1988 ( 1114 PWs) bands (ev): -12.2827 -12.2827 -12.2588 -12.2588 -11.2608 -11.2608 -11.2306 -11.2306 -11.2060 -11.2060 2.7354 2.7354 8.3949 8.3949 11.1152 11.1152 12.6621 12.6621 18.3369 18.3369 19.9939 19.9939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2863-0.2894 ( 1123 PWs) bands (ev): -12.2913 -12.2913 -12.2718 -12.2718 -11.2760 -11.2760 -11.2492 -11.2492 -11.1969 -11.1969 1.5695 1.5695 9.4479 9.4479 11.0318 11.0318 13.6763 13.6763 20.3724 20.3724 21.5120 21.5120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2863-0.1405 ( 1125 PWs) bands (ev): -12.3035 -12.3035 -12.2810 -12.2810 -11.2941 -11.2941 -11.2621 -11.2621 -11.1792 -11.1792 0.8626 0.8626 9.4810 9.4810 12.3858 12.3858 15.0687 15.0687 18.7190 18.7190 21.0987 21.0987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2863 0.0083 ( 1129 PWs) bands (ev): -12.3090 -12.3090 -12.2838 -12.2838 -11.3004 -11.3004 -11.2657 -11.2657 -11.1729 -11.1729 0.6435 0.6435 9.3551 9.3551 14.1133 14.1133 14.6082 14.6082 18.8589 18.8589 19.1567 19.1567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2863 0.1571 ( 1122 PWs) bands (ev): -12.3022 -12.3022 -12.2803 -12.2803 -11.2925 -11.2925 -11.2612 -11.2612 -11.1807 -11.1807 0.9172 0.9172 9.5061 9.5061 12.1728 12.1728 14.9576 14.9576 18.9182 18.9182 21.2956 21.2956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2863 0.3059 ( 1123 PWs) bands (ev): -12.2901 -12.2901 -12.2704 -12.2704 -11.2738 -11.2738 -11.2471 -11.2471 -11.1991 -11.1991 1.6773 1.6773 9.3662 9.3662 10.9994 10.9994 13.5175 13.5175 20.2701 20.2701 21.5609 21.5609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4012 0.5457 ( 1115 PWs) bands (ev): -12.2836 -12.2836 -12.2511 -12.2511 -11.2689 -11.2689 -11.2324 -11.2324 -11.1765 -11.1765 4.0645 4.0645 6.5519 6.5519 11.4541 11.4541 12.8525 12.8525 17.0142 17.0142 19.2769 19.2769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4012 0.6945 ( 1115 PWs) bands (ev): -12.2795 -12.2795 -12.2495 -12.2495 -11.2740 -11.2740 -11.2262 -11.2262 -11.1603 -11.1603 4.2383 4.2383 7.6850 7.6850 11.1476 11.1476 12.4029 12.4029 15.8472 15.8472 18.3916 18.3916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4012 0.8433 ( 1120 PWs) bands (ev): -12.2785 -12.2785 -12.2494 -12.2494 -11.2769 -11.2769 -11.2228 -11.2228 -11.1557 -11.1557 4.1792 4.1792 9.0227 9.0227 9.8456 9.8456 12.3134 12.3134 16.5413 16.5413 17.6046 17.6046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4012 0.9921 ( 1117 PWs) bands (ev): -12.2805 -12.2805 -12.2498 -12.2498 -11.2717 -11.2717 -11.2289 -11.2289 -11.1648 -11.1648 4.2595 4.2595 7.1324 7.1324 11.5786 11.5786 12.4467 12.4467 15.8812 15.8812 18.6662 18.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4012 1.1409 ( 1112 PWs) bands (ev): -12.2856 -12.2856 -12.2523 -12.2523 -11.2699 -11.2699 -11.2317 -11.2317 -11.1830 -11.1830 3.7903 3.7903 6.5889 6.5889 11.1019 11.1019 13.1987 13.1987 17.8876 17.8876 19.6869 19.6869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4012 1.2897 ( 1121 PWs) bands (ev): -12.2927 -12.2927 -12.2590 -12.2590 -11.2792 -11.2792 -11.2314 -11.2314 -11.1936 -11.1936 2.7264 2.7264 7.5122 7.5122 10.0606 10.0606 14.4468 14.4468 19.9970 19.9970 21.2133 21.2133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4012-0.1984 ( 1123 PWs) bands (ev): -12.2983 -12.2983 -12.2690 -12.2690 -11.2866 -11.2866 -11.2472 -11.2472 -11.1842 -11.1842 1.8924 1.8924 8.4042 8.4042 10.1018 10.1018 15.3940 15.3940 18.5858 18.5858 22.1330 22.1330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4012-0.0496 ( 1123 PWs) bands (ev): -12.2994 -12.2994 -12.2774 -12.2774 -11.2895 -11.2895 -11.2582 -11.2582 -11.1766 -11.1766 1.4969 1.4969 8.3120 8.3120 12.0279 12.0279 13.7204 13.7204 19.5146 19.5146 21.0748 21.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4012 0.0992 ( 1119 PWs) bands (ev): -12.2994 -12.2994 -12.2753 -12.2753 -11.2889 -11.2889 -11.2558 -11.2558 -11.1782 -11.1782 1.5765 1.5765 8.3551 8.3551 11.2879 11.2879 14.4935 14.4935 18.8973 18.8973 21.8543 21.8543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4012 0.2480 ( 1123 PWs) bands (ev): -12.2969 -12.2969 -12.2655 -12.2655 -11.2847 -11.2847 -11.2415 -11.2415 -11.1880 -11.1880 2.1257 2.1257 8.2521 8.2521 9.8353 9.8353 15.2510 15.2510 19.1178 19.1178 21.6642 21.6642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0205 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4012 0.3968 ( 1118 PWs) bands (ev): -12.2903 -12.2903 -12.2563 -12.2563 -11.2758 -11.2758 -11.2295 -11.2295 -11.1928 -11.1928 3.0787 3.0787 7.1209 7.1209 10.3644 10.3644 14.0053 14.0053 19.5227 19.5227 20.8911 20.8911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5177-0.1819 ( 1118 PWs) bands (ev): -12.2856 -12.2856 -12.2523 -12.2523 -11.2700 -11.2700 -11.2364 -11.2364 -11.1758 -11.1758 3.0944 3.0944 7.8645 7.8645 12.0576 12.0576 13.4038 13.4038 16.7215 16.7215 18.9750 18.9750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5177-0.0331 ( 1117 PWs) bands (ev): -12.2817 -12.2817 -12.2535 -12.2535 -11.2672 -11.2672 -11.2310 -11.2310 -11.1810 -11.1810 2.7987 2.7987 10.0204 10.0204 11.1368 11.1368 13.2485 13.2485 16.4942 16.4942 17.1941 17.1941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5177 0.1157 ( 1118 PWs) bands (ev): -12.2833 -12.2833 -12.2530 -12.2530 -11.2679 -11.2679 -11.2343 -11.2343 -11.1782 -11.1782 2.9165 2.9165 8.7747 8.7747 12.3048 12.3048 12.8870 12.8870 16.2969 16.2969 18.2702 18.2702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5177 0.2646 ( 1118 PWs) bands (ev): -12.2893 -12.2893 -12.2515 -12.2515 -11.2753 -11.2753 -11.2354 -11.2354 -11.1749 -11.1749 3.3802 3.3802 6.9157 6.9157 11.2002 11.2002 14.2718 14.2718 17.8365 17.8365 19.6531 19.6531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5177 0.4134 ( 1113 PWs) bands (ev): -12.2955 -12.2955 -12.2522 -12.2522 -11.2843 -11.2843 -11.2286 -11.2286 -11.1807 -11.1807 3.6267 3.6267 6.2146 6.2146 9.7702 9.7702 15.5369 15.5369 19.8884 19.8884 21.0927 21.0927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7142 0.7142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5177 0.5622 ( 1114 PWs) bands (ev): -12.2968 -12.2968 -12.2576 -12.2576 -11.2851 -11.2851 -11.2298 -11.2298 -11.1878 -11.1878 3.0977 3.0977 7.1342 7.1342 8.8715 8.8715 15.8555 15.8555 18.9526 18.9526 22.0756 22.0756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5177-0.9260 ( 1121 PWs) bands (ev): -12.2907 -12.2907 -12.2679 -12.2679 -11.2785 -11.2785 -11.2432 -11.2432 -11.1882 -11.1882 2.6127 2.6127 7.6633 7.6633 9.7518 9.7518 13.4630 13.4630 20.2105 20.2105 23.2836 23.2836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9061 0.9061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5177-0.7772 ( 1118 PWs) bands (ev): -12.2871 -12.2871 -12.2723 -12.2723 -11.2755 -11.2755 -11.2482 -11.2482 -11.1878 -11.1878 2.5171 2.5171 7.6235 7.6235 10.7210 10.7210 12.2666 12.2666 21.1618 21.1618 22.5094 22.5094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5177-0.6283 ( 1122 PWs) bands (ev): -12.2949 -12.2949 -12.2617 -12.2617 -11.2828 -11.2828 -11.2351 -11.2351 -11.1885 -11.1885 2.8430 2.8430 7.5709 7.5709 8.9258 8.9258 14.9630 14.9630 19.2526 19.2526 22.8245 22.8245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5177-0.4795 ( 1117 PWs) bands (ev): -12.2970 -12.2970 -12.2539 -12.2539 -11.2858 -11.2858 -11.2272 -11.2272 -11.1846 -11.1846 3.4407 3.4407 6.4923 6.4923 9.2757 9.2757 15.9628 15.9628 19.6245 19.6245 21.2553 21.2553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5177-0.3307 ( 1109 PWs) bands (ev): -12.2924 -12.2924 -12.2514 -12.2514 -11.2799 -11.2799 -11.2324 -11.2324 -11.1765 -11.1765 3.5841 3.5841 6.3924 6.3924 10.5236 10.5236 14.8620 14.8620 18.9113 18.9113 20.3056 20.3056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4029-0.0909 ( 1126 PWs) bands (ev): -12.2873 -12.2873 -12.2602 -12.2602 -11.2638 -11.2638 -11.2396 -11.2396 -11.2028 -11.2028 1.7085 1.7085 10.4255 10.4255 12.9101 12.9101 13.7860 13.7860 17.2151 17.2151 18.1303 18.1303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4029 0.0579 ( 1128 PWs) bands (ev): -12.2862 -12.2862 -12.2610 -12.2610 -11.2615 -11.2615 -11.2383 -11.2383 -11.2070 -11.2070 1.6548 1.6548 10.9368 10.9368 12.7920 12.7920 13.6771 13.6771 16.9659 16.9659 17.8869 17.8869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4029 0.2067 ( 1118 PWs) bands (ev): -12.2929 -12.2929 -12.2561 -12.2561 -11.2759 -11.2759 -11.2397 -11.2397 -11.1864 -11.1864 2.0769 2.0769 8.7562 8.7562 11.7066 11.7066 15.3553 15.3553 18.3301 18.3301 19.5418 19.5418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4029 0.3555 ( 1115 PWs) bands (ev): -12.2988 -12.2988 -12.2519 -12.2519 -11.2873 -11.2873 -11.2336 -11.2336 -11.1751 -11.1751 2.8932 2.8932 7.1020 7.1020 10.0444 10.0444 16.7777 16.7777 20.1232 20.1232 21.1456 21.1456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4029 0.5043 ( 1109 PWs) bands (ev): -12.2976 -12.2976 -12.2518 -12.2518 -11.2865 -11.2865 -11.2272 -11.2272 -11.1806 -11.1806 3.6897 3.6897 6.4502 6.4502 8.7802 8.7802 16.3931 16.3931 19.7902 19.7902 22.0774 22.0774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4029 0.6531 ( 1115 PWs) bands (ev): -12.2880 -12.2880 -12.2578 -12.2578 -11.2744 -11.2744 -11.2251 -11.2251 -11.1973 -11.1973 3.7260 3.7260 7.3224 7.3224 8.2127 8.2127 13.5401 13.5401 20.9207 20.9208 23.3141 23.3141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4029-0.8350 ( 1110 PWs) bands (ev): -12.2744 -12.2744 -12.2693 -12.2693 -11.2604 -11.2604 -11.2320 -11.2320 -11.2065 -11.2065 3.5808 3.5808 7.4582 7.4582 9.8559 9.8559 10.8001 10.8001 21.8764 21.8764 23.9515 23.9515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4029-0.6862 ( 1114 PWs) bands (ev): -12.2850 -12.2850 -12.2600 -12.2600 -11.2707 -11.2707 -11.2260 -11.2260 -11.2007 -11.2007 3.6811 3.6811 7.4630 7.4630 8.3881 8.3881 12.8720 12.8720 21.2315 21.2315 23.3838 23.3838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4029-0.5374 ( 1114 PWs) bands (ev): -12.2961 -12.2961 -12.2525 -12.2525 -11.2847 -11.2847 -11.2261 -11.2261 -11.1838 -11.1838 3.7653 3.7653 6.5342 6.5342 8.5699 8.5699 15.8461 15.8461 19.9275 19.9275 22.4241 22.4241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4029-0.3886 ( 1115 PWs) bands (ev): -12.2992 -12.2992 -12.2514 -12.2514 -11.2882 -11.2882 -11.2321 -11.2321 -11.1749 -11.1749 3.1007 3.1007 6.8421 6.8421 9.7232 9.7232 16.9486 16.9486 20.2545 20.2545 21.1968 21.1968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9875 0.9875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4029-0.2398 ( 1119 PWs) bands (ev): -12.2946 -12.2946 -12.2550 -12.2550 -11.2793 -11.2793 -11.2386 -11.2386 -11.1826 -11.1826 2.2302 2.2302 8.3324 8.3324 11.3143 11.3143 15.7525 15.7525 18.7458 18.7458 19.9411 19.9411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2880 0.0000 ( 1131 PWs) bands (ev): -12.2895 -12.2895 -12.2731 -12.2731 -11.2661 -11.2661 -11.2414 -11.2414 -11.2266 -11.2266 0.7219 0.7219 12.7879 12.7879 13.6280 13.6280 14.1584 14.1584 17.1772 17.1772 19.5792 19.5792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2880 0.1488 ( 1120 PWs) bands (ev): -12.2959 -12.2959 -12.2661 -12.2661 -11.2769 -11.2769 -11.2428 -11.2428 -11.2078 -11.2078 0.9715 0.9715 10.7610 10.7610 12.8228 12.8228 15.9220 15.9220 18.5328 18.5328 19.9835 19.9835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2880 0.2976 ( 1115 PWs) bands (ev): -12.3016 -12.3016 -12.2571 -12.2571 -11.2879 -11.2879 -11.2392 -11.2392 -11.1848 -11.1848 1.7043 1.7043 8.7790 8.7790 11.0714 11.0714 17.7427 17.7427 20.1936 20.1936 21.1895 21.1895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2880 0.4465 ( 1113 PWs) bands (ev): -12.2991 -12.2991 -12.2520 -12.2520 -11.2873 -11.2873 -11.2338 -11.2338 -11.1755 -11.1755 2.8391 2.8391 7.3805 7.3805 9.6315 9.6315 16.9525 16.9525 20.6894 20.6894 21.5281 21.5281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2880 0.5953 ( 1115 PWs) bands (ev): -12.2886 -12.2886 -12.2524 -12.2524 -11.2745 -11.2745 -11.2291 -11.2291 -11.1841 -11.1841 4.0031 4.0031 6.9496 6.9496 8.6377 8.6377 13.9159 13.9159 20.5305 20.5305 22.0640 22.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2880 0.7441 ( 1109 PWs) bands (ev): -12.2756 -12.2756 -12.2582 -12.2582 -11.2541 -11.2541 -11.2282 -11.2282 -11.2022 -11.2022 4.4107 4.4107 8.0126 8.0126 8.3106 8.3106 10.9156 10.9156 20.3458 20.3458 21.8575 21.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1731 0.0909 ( 1126 PWs) bands (ev): -12.2980 -12.2980 -12.2803 -12.2803 -11.2827 -11.2827 -11.2568 -11.2568 -11.2113 -11.2113 0.2114 0.2114 12.3955 12.3955 14.2901 14.2901 15.9101 15.9101 18.1455 18.1455 19.9154 19.9154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1731 0.2398 ( 1121 PWs) bands (ev): -12.3033 -12.3033 -12.2670 -12.2670 -11.2885 -11.2885 -11.2449 -11.2449 -11.2005 -11.2005 0.7687 0.7687 10.2370 10.2370 12.9456 12.9456 17.7923 17.7923 18.4266 18.4266 21.7308 21.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1731 0.3886 ( 1117 PWs) bands (ev): -12.2999 -12.2999 -12.2569 -12.2569 -11.2859 -11.2859 -11.2389 -11.2389 -11.1849 -11.1849 1.8054 1.8054 8.5210 8.5210 11.4831 11.4831 17.1805 17.1805 19.1497 19.1497 20.8102 20.8102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1731 0.5374 ( 1115 PWs) bands (ev): -12.2898 -12.2898 -12.2521 -12.2521 -11.2750 -11.2750 -11.2367 -11.2367 -11.1755 -11.1755 3.2285 3.2285 7.4003 7.4003 10.3534 10.3534 14.4503 14.4503 18.6854 18.6854 20.4723 20.4723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1731 0.6862 ( 1113 PWs) bands (ev): -12.2789 -12.2789 -12.2521 -12.2521 -11.2606 -11.2606 -11.2352 -11.2352 -11.1760 -11.1760 4.5847 4.5847 7.2797 7.2797 9.6211 9.6211 11.4614 11.4614 17.9917 17.9917 20.2923 20.2923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1731 0.8350 ( 1111 PWs) bands (ev): -12.2745 -12.2745 -12.2531 -12.2531 -11.2547 -11.2547 -11.2342 -11.2342 -11.1783 -11.1783 4.9593 4.9593 8.1937 8.1937 9.0028 9.0028 10.0648 10.0648 17.8021 17.8021 20.1680 20.1680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1731-0.6531 ( 1115 PWs) bands (ev): -12.2810 -12.2810 -12.2518 -12.2518 -11.2636 -11.2636 -11.2355 -11.2355 -11.1752 -11.1752 4.3449 4.3449 7.1729 7.1729 9.7558 9.7558 12.0833 12.0833 18.1013 18.1013 20.3544 20.3544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8784 0.8784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1731-0.5043 ( 1116 PWs) bands (ev): -12.2923 -12.2923 -12.2527 -12.2527 -11.2780 -11.2780 -11.2370 -11.2370 -11.1766 -11.1766 2.8907 2.8907 7.5866 7.5866 10.5693 10.5693 15.1316 15.1316 18.9009 18.9009 20.4061 20.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1731-0.3555 ( 1116 PWs) bands (ev): -12.3014 -12.3014 -12.2587 -12.2587 -11.2873 -11.2873 -11.2398 -11.2398 -11.1881 -11.1881 1.5362 1.5362 8.8566 8.8566 11.7854 11.7854 17.5696 17.5696 18.9942 18.9942 21.3080 21.3081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1731-0.2067 ( 1119 PWs) bands (ev): -12.3029 -12.3029 -12.2698 -12.2698 -11.2879 -11.2879 -11.2471 -11.2471 -11.2036 -11.2036 0.6021 0.6021 10.6848 10.6848 13.2888 13.2888 17.5127 17.5127 18.2925 18.2925 21.4383 21.4383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1731-0.0579 ( 1129 PWs) bands (ev): -12.2960 -12.2960 -12.2831 -12.2831 -11.2810 -11.2810 -11.2594 -11.2594 -11.2123 -11.2123 0.1554 0.1554 12.9015 12.9015 14.3662 14.3662 15.5051 15.5051 18.2137 18.2137 19.5172 19.5172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0874 0.2728 ( 1119 PWs) bands (ev): -12.3023 -12.3023 -12.2623 -12.2623 -11.2897 -11.2897 -11.2396 -11.2396 -11.1919 -11.1919 1.3754 1.3754 8.5623 8.5623 13.1923 13.1923 16.8674 16.8674 17.3227 17.3227 20.6740 20.6740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0874 0.4216 ( 1117 PWs) bands (ev): -12.2980 -12.2980 -12.2542 -12.2542 -11.2863 -11.2863 -11.2352 -11.2352 -11.1791 -11.1791 2.4704 2.4704 7.0348 7.0348 12.6780 12.6780 16.3802 16.3802 16.9311 16.9311 19.7527 19.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0874 0.5705 ( 1111 PWs) bands (ev): -12.2881 -12.2881 -12.2512 -12.2512 -11.2745 -11.2745 -11.2341 -11.2341 -11.1747 -11.1747 3.7194 3.7194 6.3385 6.3385 11.8802 11.8802 13.9874 13.9874 17.2772 17.2772 18.6911 18.6911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0874 0.7193 ( 1113 PWs) bands (ev): -12.2787 -12.2787 -12.2520 -12.2520 -11.2627 -11.2627 -11.2299 -11.2299 -11.1805 -11.1805 4.1975 4.1975 7.3711 7.3711 10.4866 10.4866 11.9932 11.9932 16.7471 16.7471 20.3162 20.3162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0874 0.8681 ( 1115 PWs) bands (ev): -12.2769 -12.2769 -12.2524 -12.2524 -11.2608 -11.2608 -11.2281 -11.2281 -11.1826 -11.1826 4.2043 4.2043 8.0530 8.0530 9.6931 9.6931 11.8117 11.8117 16.6603 16.6603 21.0059 21.0059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0874 1.0169 ( 1112 PWs) bands (ev): -12.2845 -12.2845 -12.2512 -12.2512 -11.2699 -11.2699 -11.2333 -11.2333 -11.1759 -11.1759 4.0011 4.0011 6.4581 6.4581 11.5758 11.5758 13.1167 13.1167 17.0821 17.0821 19.1004 19.1004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0874-0.4713 ( 1118 PWs) bands (ev): -12.2950 -12.2950 -12.2527 -12.2527 -11.2831 -11.2831 -11.2348 -11.2348 -11.1763 -11.1763 2.9015 2.9015 6.6782 6.6782 12.4208 12.4208 15.6954 15.6954 17.1447 17.1447 19.0375 19.0375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0874-0.3224 ( 1116 PWs) bands (ev): -12.3018 -12.3018 -12.2590 -12.2590 -11.2897 -11.2897 -11.2374 -11.2374 -11.1873 -11.1873 1.6971 1.6971 7.9886 7.9886 13.0841 13.0841 16.7298 16.7298 17.2918 17.2918 20.9345 20.9345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0874-0.1736 ( 1125 PWs) bands (ev): -12.3002 -12.3002 -12.2701 -12.2701 -11.2862 -11.2862 -11.2471 -11.2471 -11.1999 -11.1999 0.8842 0.8842 9.8628 9.8628 13.2186 13.2186 16.2656 16.2656 17.5991 17.5991 20.7293 20.7293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0874-0.0248 ( 1125 PWs) bands (ev): -12.2922 -12.2922 -12.2822 -12.2822 -11.2760 -11.2760 -11.2616 -11.2616 -11.2052 -11.2052 0.5523 0.5523 11.8375 11.8375 12.9161 12.9161 14.2537 14.2537 19.3383 19.3383 20.2440 20.2440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0874 0.1240 ( 1121 PWs) bands (ev): -12.2979 -12.2979 -12.2745 -12.2745 -11.2831 -11.2831 -11.2522 -11.2522 -11.2026 -11.2026 0.7186 0.7186 10.5660 10.5660 13.1681 13.1681 15.4815 15.4815 18.1332 18.1332 20.8681 20.8681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0275 0.3638 ( 1120 PWs) bands (ev): -12.2949 -12.2949 -12.2605 -12.2605 -11.2801 -11.2801 -11.2363 -11.2363 -11.1953 -11.1953 1.9137 1.9137 8.1802 8.1802 12.4347 12.4347 15.1176 15.1176 17.6227 17.6227 20.3444 20.3444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0275 0.5126 ( 1118 PWs) bands (ev): -12.2864 -12.2864 -12.2526 -12.2526 -11.2713 -11.2713 -11.2335 -11.2335 -11.1812 -11.1812 3.2515 3.2515 7.0228 7.0228 12.6956 12.6956 13.7561 13.7561 16.9548 16.9548 17.6039 17.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0275 0.6614 ( 1114 PWs) bands (ev): -12.2795 -12.2795 -12.2496 -12.2496 -11.2723 -11.2723 -11.2267 -11.2267 -11.1644 -11.1644 4.4963 4.4963 6.9001 6.9001 11.3759 11.3759 12.6176 12.6176 16.1683 16.1683 17.8288 17.8288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0275 0.8102 ( 1108 PWs) bands (ev): -12.2767 -12.2767 -12.2493 -12.2493 -11.2752 -11.2752 -11.2213 -11.2213 -11.1572 -11.1572 4.7928 4.7928 8.4703 8.4703 8.9804 8.9804 12.3971 12.3971 15.7833 15.7833 19.7752 19.7754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0275 0.9590 ( 1114 PWs) bands (ev): -12.2790 -12.2790 -12.2495 -12.2495 -11.2728 -11.2728 -11.2258 -11.2258 -11.1630 -11.1630 4.5754 4.5754 7.0015 7.0015 11.1008 11.1008 12.5726 12.5726 16.0867 16.0867 18.0098 18.0098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0275 1.1079 ( 1117 PWs) bands (ev): -12.2855 -12.2855 -12.2520 -12.2520 -11.2709 -11.2709 -11.2332 -11.2332 -11.1791 -11.1791 3.4122 3.4122 6.9405 6.9405 12.6696 12.6696 13.5790 13.5790 16.9697 16.9697 17.3681 17.3681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0275-0.3803 ( 1119 PWs) bands (ev): -12.2940 -12.2940 -12.2594 -12.2594 -11.2789 -11.2789 -11.2356 -11.2356 -11.1945 -11.1945 2.0461 2.0461 8.0220 8.0220 12.4915 12.4915 14.9729 14.9729 17.4968 17.4968 20.0467 20.0467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0275-0.2315 ( 1126 PWs) bands (ev): -12.3004 -12.3004 -12.2712 -12.2712 -11.2879 -11.2879 -11.2488 -11.2488 -11.1942 -11.1942 1.0495 1.0495 9.6045 9.6045 12.0248 12.0248 16.1301 16.1301 18.7537 18.7537 19.9467 19.9467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0275-0.0827 ( 1129 PWs) bands (ev): -12.3012 -12.3012 -12.2830 -12.2830 -11.2912 -11.2912 -11.2633 -11.2633 -11.1889 -11.1889 0.5267 0.5267 10.7749 10.7749 12.5961 12.5961 15.1022 15.1022 19.6428 19.6428 20.7838 20.7838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0275 0.0661 ( 1129 PWs) bands (ev): -12.3010 -12.3010 -12.2839 -12.2839 -11.2913 -11.2913 -11.2642 -11.2642 -11.1886 -11.1886 0.4990 0.4990 10.8114 10.8114 12.7879 12.7879 14.8556 14.8556 19.8235 19.8235 20.8860 20.8860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0275 0.2150 ( 1128 PWs) bands (ev): -12.3008 -12.3008 -12.2726 -12.2726 -11.2885 -11.2885 -11.2507 -11.2507 -11.1935 -11.1935 0.9673 0.9673 9.7882 9.7882 12.0017 12.0017 16.1818 16.1818 18.8509 18.8509 19.8573 19.8573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4005 0.4005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1423 0.4547 ( 1112 PWs) bands (ev): -12.2821 -12.2821 -12.2575 -12.2575 -11.2604 -11.2604 -11.2300 -11.2300 -11.2037 -11.2037 2.8899 2.8899 8.2740 8.2740 11.0993 11.0993 12.6407 12.6407 18.0218 18.0218 19.8204 19.8204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1423 0.6035 ( 1113 PWs) bands (ev): -12.2782 -12.2782 -12.2500 -12.2500 -11.2708 -11.2708 -11.2248 -11.2248 -11.1676 -11.1676 4.4006 4.4006 7.5040 7.5040 10.4523 10.4523 12.6736 12.6736 15.9401 15.9401 18.7654 18.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1423 0.7524 ( 1115 PWs) bands (ev): -12.2766 -12.2766 -12.2482 -12.2482 -11.2830 -11.2830 -11.2187 -11.2187 -11.1404 -11.1404 5.4750 5.4750 7.9075 7.9075 9.3476 9.3476 11.5329 11.5329 16.6950 16.6950 18.3762 18.3762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1423 0.9012 ( 1113 PWs) bands (ev): -12.2767 -12.2767 -12.2483 -12.2483 -11.2822 -11.2822 -11.2191 -11.2191 -11.1422 -11.1422 5.4160 5.4160 7.7790 7.7790 9.5058 9.5058 11.6340 11.6340 16.5532 16.5532 18.3803 18.3803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1423 1.0500 ( 1113 PWs) bands (ev): -12.2785 -12.2785 -12.2505 -12.2505 -11.2690 -11.2690 -11.2257 -11.2257 -11.1717 -11.1717 4.2316 4.2316 7.5505 7.5505 10.5460 10.5460 12.7317 12.7317 16.0302 16.0302 18.8487 18.8487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1423 1.1988 ( 1114 PWs) bands (ev): -12.2827 -12.2827 -12.2588 -12.2588 -11.2608 -11.2608 -11.2306 -11.2306 -11.2060 -11.2060 2.7354 2.7354 8.3949 8.3949 11.1152 11.1152 12.6621 12.6621 18.3369 18.3369 19.9939 19.9939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1423-0.2894 ( 1123 PWs) bands (ev): -12.2913 -12.2913 -12.2718 -12.2718 -11.2760 -11.2760 -11.2492 -11.2492 -11.1969 -11.1969 1.5695 1.5695 9.4479 9.4479 11.0318 11.0318 13.6763 13.6763 20.3724 20.3724 21.5120 21.5120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1423-0.1405 ( 1125 PWs) bands (ev): -12.3035 -12.3035 -12.2810 -12.2810 -11.2941 -11.2941 -11.2621 -11.2621 -11.1792 -11.1792 0.8626 0.8626 9.4810 9.4810 12.3858 12.3858 15.0687 15.0687 18.7190 18.7190 21.0987 21.0987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1423 0.0083 ( 1129 PWs) bands (ev): -12.3090 -12.3090 -12.2838 -12.2838 -11.3004 -11.3004 -11.2657 -11.2657 -11.1729 -11.1729 0.6435 0.6435 9.3551 9.3551 14.1133 14.1133 14.6082 14.6082 18.8589 18.8589 19.1567 19.1567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1423 0.1571 ( 1122 PWs) bands (ev): -12.3022 -12.3022 -12.2803 -12.2803 -11.2925 -11.2925 -11.2612 -11.2612 -11.1807 -11.1807 0.9172 0.9172 9.5061 9.5061 12.1728 12.1728 14.9576 14.9576 18.9182 18.9182 21.2956 21.2956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1423 0.3059 ( 1123 PWs) bands (ev): -12.2901 -12.2901 -12.2704 -12.2704 -11.2738 -11.2738 -11.2471 -11.2471 -11.1991 -11.1991 1.6773 1.6773 9.3662 9.3662 10.9994 10.9994 13.5175 13.5175 20.2701 20.2701 21.5609 21.5609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2572 0.5457 ( 1113 PWs) bands (ev): -12.2765 -12.2765 -12.2523 -12.2523 -11.2606 -11.2606 -11.2267 -11.2267 -11.1837 -11.1837 4.2030 4.2030 8.6658 8.6658 9.0371 9.0371 11.7600 11.7600 16.6313 16.6313 21.5331 21.5331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2572 0.6945 ( 1114 PWs) bands (ev): -12.2768 -12.2768 -12.2482 -12.2482 -11.2809 -11.2809 -11.2200 -11.2200 -11.1416 -11.1416 5.6470 5.6470 7.9248 7.9248 8.8678 8.8678 11.8948 11.8948 15.3120 15.3120 18.9713 18.9713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2572 0.8433 ( 1111 PWs) bands (ev): -12.2770 -12.2770 -12.2478 -12.2478 -11.2869 -11.2869 -11.2177 -11.2177 -11.1290 -11.1290 6.1587 6.1587 7.7285 7.7285 9.0830 9.0830 11.1720 11.1720 16.2198 16.2198 17.3407 17.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2572 0.9921 ( 1114 PWs) bands (ev): -12.2767 -12.2767 -12.2488 -12.2488 -11.2752 -11.2752 -11.2221 -11.2221 -11.1533 -11.1533 5.2071 5.2071 8.1176 8.1176 8.8502 8.8502 12.1134 12.1134 15.3222 15.3222 19.8931 19.8931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2572 1.1409 ( 1114 PWs) bands (ev): -12.2767 -12.2767 -12.2556 -12.2556 -11.2543 -11.2543 -11.2275 -11.2275 -11.2001 -11.2001 3.7052 3.7052 8.9536 8.9536 9.2375 9.2375 11.4817 11.4817 17.6386 17.6386 22.0843 22.0843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2572 1.2897 ( 1119 PWs) bands (ev): -12.2800 -12.2800 -12.2704 -12.2704 -11.2597 -11.2597 -11.2444 -11.2444 -11.2052 -11.2052 2.4127 2.4127 8.9461 8.9461 10.5873 10.5873 11.5217 11.5217 20.8971 20.8971 23.2838 23.2838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2572-0.1984 ( 1116 PWs) bands (ev): -12.2972 -12.2972 -12.2778 -12.2778 -11.2872 -11.2872 -11.2582 -11.2582 -11.1784 -11.1784 1.5387 1.5387 8.3529 8.3529 12.4208 12.4208 12.8987 12.8987 20.4743 20.4743 20.6702 20.6702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2572-0.0496 ( 1123 PWs) bands (ev): -12.3111 -12.3111 -12.2801 -12.2801 -11.3014 -11.3014 -11.2628 -11.2628 -11.1638 -11.1638 1.1358 1.1358 8.0049 8.0049 14.1479 14.1479 14.6122 14.6122 18.0560 18.0560 18.3324 18.3324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2572 0.0992 ( 1125 PWs) bands (ev): -12.3081 -12.3081 -12.2796 -12.2796 -11.2986 -11.2986 -11.2619 -11.2619 -11.1668 -11.1668 1.2165 1.2165 8.0769 8.0769 13.6699 13.6699 14.0962 14.0962 18.7182 18.7182 18.9434 18.9434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2572 0.2480 ( 1116 PWs) bands (ev): -12.2905 -12.2905 -12.2764 -12.2764 -11.2787 -11.2787 -11.2552 -11.2552 -11.1865 -11.1865 1.7790 1.7790 8.5437 8.5437 11.7802 11.7802 12.3522 12.3522 21.2536 21.2536 21.6706 21.6706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2572 0.3968 ( 1111 PWs) bands (ev): -12.2780 -12.2780 -12.2651 -12.2651 -11.2537 -11.2537 -11.2339 -11.2339 -11.2139 -11.2139 2.8020 2.8020 9.0795 9.0795 10.0583 10.0583 11.3162 11.3162 19.8666 19.8666 22.9265 22.9265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3721 0.6366 ( 1113 PWs) bands (ev): -12.2779 -12.2779 -12.2492 -12.2492 -11.2720 -11.2720 -11.2266 -11.2266 -11.1559 -11.1559 5.0518 5.0518 7.4986 7.4986 9.9237 9.9237 11.6054 11.6054 15.6274 15.6274 19.1636 19.1636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3721 0.7854 ( 1123 PWs) bands (ev): -12.2784 -12.2784 -12.2480 -12.2480 -11.2839 -11.2839 -11.2207 -11.2207 -11.1341 -11.1341 5.2269 5.2269 8.3184 8.3184 9.7226 9.7226 11.7157 11.7157 15.3300 15.3300 16.5085 16.5085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3721 0.9342 ( 1117 PWs) bands (ev): -12.2782 -12.2782 -12.2483 -12.2483 -11.2791 -11.2791 -11.2231 -11.2231 -11.1429 -11.1429 5.1924 5.1924 7.8601 7.8601 9.8016 9.8016 11.8616 11.8616 15.0292 15.0292 17.8699 17.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1997 0.1997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3721 1.0831 ( 1113 PWs) bands (ev): -12.2777 -12.2777 -12.2515 -12.2515 -11.2615 -11.2615 -11.2310 -11.2310 -11.1767 -11.1767 4.6148 4.6148 7.4065 7.4065 9.9489 9.9489 11.2199 11.2199 17.0864 17.0864 20.8763 20.8763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3721 1.2319 ( 1111 PWs) bands (ev): -12.2805 -12.2805 -12.2604 -12.2604 -11.2614 -11.2614 -11.2267 -11.2267 -11.2072 -11.2072 3.4648 3.4648 7.9490 7.9490 9.2471 9.2471 11.8864 11.8864 20.3595 20.3595 23.0854 23.0854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3721 1.3807 ( 1118 PWs) bands (ev): -12.2914 -12.2914 -12.2700 -12.2700 -11.2797 -11.2797 -11.2469 -11.2469 -11.1851 -11.1851 2.4914 2.4914 7.5771 7.5771 10.1632 10.1632 13.3315 13.3315 20.1283 20.1283 22.9877 22.9877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3721-0.1075 ( 1122 PWs) bands (ev): -12.3049 -12.3049 -12.2753 -12.2753 -11.2947 -11.2947 -11.2574 -11.2574 -11.1653 -11.1653 1.9281 1.9281 7.0427 7.0427 12.1274 12.1274 14.5303 14.5303 17.9136 17.9136 20.2525 20.2525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3721 0.0413 ( 1124 PWs) bands (ev): -12.3080 -12.3080 -12.2763 -12.2763 -11.2978 -11.2978 -11.2589 -11.2589 -11.1613 -11.1613 1.8243 1.8243 6.9381 6.9381 13.0753 13.0753 14.2258 14.2258 18.0268 18.0268 19.1104 19.1104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3721 0.1902 ( 1118 PWs) bands (ev): -12.2980 -12.2980 -12.2728 -12.2728 -11.2875 -11.2875 -11.2530 -11.2530 -11.1747 -11.1747 2.1859 2.1859 7.2958 7.2958 10.9779 10.9779 14.0146 14.0146 18.9139 18.9139 21.8380 21.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3721 0.3390 ( 1117 PWs) bands (ev): -12.2842 -12.2842 -12.2651 -12.2651 -11.2690 -11.2690 -11.2354 -11.2354 -11.1997 -11.1997 2.9887 2.9887 7.9280 7.9280 9.3973 9.3973 12.4809 12.4809 21.2608 21.2608 23.1515 23.1515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3721 0.4878 ( 1114 PWs) bands (ev): -12.2783 -12.2783 -12.2548 -12.2548 -11.2569 -11.2569 -11.2305 -11.2305 -11.1941 -11.1941 4.1164 4.1164 7.6085 7.6085 9.6469 9.6469 11.3389 11.3389 18.5108 18.5108 22.0977 22.0977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5469-0.0909 ( 1114 PWs) bands (ev): -12.2806 -12.2806 -12.2498 -12.2498 -11.2748 -11.2748 -11.2288 -11.2288 -11.1540 -11.1540 3.8860 3.8860 8.9524 8.9524 11.0445 11.0445 12.0053 12.0053 15.3249 15.3249 16.7898 16.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5469 0.0579 ( 1117 PWs) bands (ev): -12.2805 -12.2805 -12.2497 -12.2497 -11.2761 -11.2761 -11.2276 -11.2276 -11.1522 -11.1522 3.8482 3.8482 9.3258 9.3258 10.8068 10.8068 12.2354 12.2354 15.1844 15.1844 16.2867 16.2867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5469 0.2067 ( 1112 PWs) bands (ev): -12.2814 -12.2814 -12.2504 -12.2504 -11.2679 -11.2679 -11.2344 -11.2344 -11.1656 -11.1656 4.1027 4.1027 7.6762 7.6762 10.5838 10.5838 11.9793 11.9793 16.8662 16.8662 18.9796 18.9796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5469 0.3555 ( 1112 PWs) bands (ev): -12.2851 -12.2851 -12.2531 -12.2531 -11.2693 -11.2693 -11.2290 -11.2290 -11.1876 -11.1876 4.1442 4.1442 6.9178 6.9178 8.9551 8.9551 13.0253 13.0253 19.9193 19.9193 22.1387 22.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5469 0.5043 ( 1117 PWs) bands (ev): -12.2919 -12.2919 -12.2591 -12.2591 -11.2794 -11.2794 -11.2291 -11.2291 -11.1922 -11.1922 3.4994 3.4994 7.2501 7.2501 8.2035 8.2035 14.3222 14.3222 19.9687 19.9687 23.9513 23.9513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5469 0.6531 ( 1119 PWs) bands (ev): -12.2973 -12.2973 -12.2676 -12.2676 -11.2860 -11.2860 -11.2463 -11.2463 -11.1763 -11.1763 2.8766 2.8766 6.6350 6.6350 9.7996 9.7996 14.8281 14.8281 18.1413 18.1413 23.0552 23.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2235 0.2235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5469-0.8350 ( 1119 PWs) bands (ev): -12.2987 -12.2987 -12.2732 -12.2732 -11.2890 -11.2890 -11.2538 -11.2538 -11.1684 -11.1684 2.6185 2.6185 6.3314 6.3314 12.0522 12.0522 12.7518 12.7518 19.6761 19.6761 20.2651 20.2651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5469-0.6862 ( 1120 PWs) bands (ev): -12.2979 -12.2979 -12.2694 -12.2694 -11.2870 -11.2870 -11.2490 -11.2490 -11.1735 -11.1735 2.7837 2.7837 6.5262 6.5262 10.2730 10.2730 14.5020 14.5020 18.2640 18.2640 22.4001 22.4001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5469-0.5374 ( 1115 PWs) bands (ev): -12.2934 -12.2934 -12.2609 -12.2609 -11.2812 -11.2812 -11.2330 -11.2330 -11.1888 -11.1888 3.3384 3.3384 7.1387 7.1387 8.4316 8.4316 14.5996 14.5996 19.3665 19.3665 24.3299 24.3299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5469-0.3886 ( 1111 PWs) bands (ev): -12.2865 -12.2865 -12.2542 -12.2542 -11.2716 -11.2716 -11.2263 -11.2263 -11.1918 -11.1918 4.0412 4.0412 6.9690 6.9690 8.6505 8.6505 13.2977 13.2977 20.5403 20.5403 22.7192 22.7192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5469-0.2398 ( 1114 PWs) bands (ev): -12.2819 -12.2819 -12.2508 -12.2508 -11.2665 -11.2665 -11.2351 -11.2351 -11.1701 -11.1701 4.1638 4.1638 7.3852 7.3852 10.2042 10.2042 12.1864 12.1864 17.4932 17.4932 19.6749 19.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4320-0.0000 ( 1124 PWs) bands (ev): -12.2828 -12.2828 -12.2540 -12.2540 -11.2668 -11.2668 -11.2345 -11.2345 -11.1787 -11.1787 2.5884 2.5884 10.9968 10.9968 11.4220 11.4220 12.9114 12.9114 15.9160 15.9160 16.0154 16.0154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4320 0.1488 ( 1116 PWs) bands (ev): -12.2849 -12.2849 -12.2531 -12.2531 -11.2676 -11.2676 -11.2388 -11.2388 -11.1756 -11.1756 2.8096 2.8096 9.0934 9.0934 11.4899 11.4899 13.1486 13.1486 16.9887 16.9887 17.6950 17.6950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4320 0.2976 ( 1111 PWs) bands (ev): -12.2903 -12.2903 -12.2516 -12.2516 -11.2761 -11.2761 -11.2348 -11.2348 -11.1762 -11.1762 3.3888 3.3888 7.4040 7.4040 9.6384 9.6384 14.4522 14.4522 19.5385 19.5385 20.6964 20.6964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4320 0.4465 ( 1116 PWs) bands (ev): -12.2953 -12.2953 -12.2524 -12.2524 -11.2835 -11.2835 -11.2255 -11.2255 -11.1848 -11.1848 3.8551 3.8551 6.7744 6.7744 8.1345 8.1345 15.5976 15.5976 20.1091 20.1091 23.4420 23.4420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4320 0.5953 ( 1115 PWs) bands (ev): -12.2948 -12.2948 -12.2584 -12.2584 -11.2828 -11.2828 -11.2294 -11.2294 -11.1886 -11.1886 3.6186 3.6186 7.0573 7.0573 7.8714 7.8714 15.2718 15.2718 18.8715 18.8715 25.3691 25.3691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4320 0.7441 ( 1111 PWs) bands (ev): -12.2877 -12.2877 -12.2688 -12.2688 -11.2770 -11.2770 -11.2428 -11.2428 -11.1856 -11.1856 3.3068 3.3068 6.5416 6.5416 9.9344 9.9344 12.6200 12.6200 20.5702 20.5702 23.1221 23.1221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3171 0.0909 ( 1126 PWs) bands (ev): -12.2873 -12.2873 -12.2602 -12.2602 -11.2638 -11.2638 -11.2396 -11.2396 -11.2028 -11.2028 1.7085 1.7085 10.4255 10.4255 12.9101 12.9101 13.7860 13.7860 17.2151 17.2151 18.1303 18.1303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3171 0.2398 ( 1119 PWs) bands (ev): -12.2946 -12.2946 -12.2550 -12.2550 -11.2793 -11.2793 -11.2386 -11.2386 -11.1826 -11.1826 2.2302 2.2302 8.3324 8.3324 11.3143 11.3143 15.7525 15.7525 18.7458 18.7458 19.9411 19.9411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3171 0.3886 ( 1115 PWs) bands (ev): -12.2992 -12.2992 -12.2514 -12.2514 -11.2882 -11.2882 -11.2321 -11.2321 -11.1749 -11.1749 3.1007 3.1007 6.8421 6.8421 9.7232 9.7232 16.9486 16.9486 20.2545 20.2545 21.1968 21.1968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9875 0.9875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3171 0.5374 ( 1114 PWs) bands (ev): -12.2961 -12.2961 -12.2525 -12.2525 -11.2847 -11.2847 -11.2261 -11.2261 -11.1838 -11.1838 3.7653 3.7653 6.5342 6.5342 8.5699 8.5699 15.8461 15.8461 19.9275 19.9275 22.4241 22.4241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3171 0.6862 ( 1114 PWs) bands (ev): -12.2850 -12.2850 -12.2600 -12.2600 -11.2707 -11.2707 -11.2260 -11.2260 -11.2007 -11.2007 3.6811 3.6811 7.4630 7.4630 8.3881 8.3881 12.8720 12.8720 21.2315 21.2315 23.3838 23.3838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3171 0.8350 ( 1110 PWs) bands (ev): -12.2744 -12.2744 -12.2693 -12.2693 -11.2604 -11.2604 -11.2320 -11.2320 -11.2065 -11.2065 3.5808 3.5808 7.4582 7.4582 9.8559 9.8559 10.8001 10.8001 21.8764 21.8764 23.9515 23.9516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3171-0.6531 ( 1115 PWs) bands (ev): -12.2880 -12.2880 -12.2578 -12.2578 -11.2744 -11.2744 -11.2251 -11.2251 -11.1973 -11.1973 3.7260 3.7260 7.3224 7.3224 8.2127 8.2127 13.5401 13.5401 20.9207 20.9208 23.3141 23.3141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3171-0.5043 ( 1109 PWs) bands (ev): -12.2976 -12.2976 -12.2518 -12.2518 -11.2865 -11.2865 -11.2272 -11.2272 -11.1806 -11.1806 3.6897 3.6897 6.4502 6.4502 8.7802 8.7802 16.3931 16.3931 19.7902 19.7902 22.0774 22.0774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3171-0.3555 ( 1115 PWs) bands (ev): -12.2988 -12.2988 -12.2519 -12.2519 -11.2873 -11.2873 -11.2336 -11.2336 -11.1751 -11.1751 2.8932 2.8932 7.1020 7.1020 10.0444 10.0444 16.7777 16.7777 20.1232 20.1232 21.1456 21.1456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3171-0.2067 ( 1118 PWs) bands (ev): -12.2929 -12.2929 -12.2561 -12.2561 -11.2759 -11.2759 -11.2397 -11.2397 -11.1864 -11.1864 2.0769 2.0769 8.7562 8.7562 11.7066 11.7066 15.3553 15.3553 18.3301 18.3301 19.5418 19.5418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3171-0.0579 ( 1128 PWs) bands (ev): -12.2862 -12.2862 -12.2610 -12.2610 -11.2615 -11.2615 -11.2383 -11.2383 -11.2070 -11.2070 1.6548 1.6548 10.9368 10.9368 12.7920 12.7920 13.6771 13.6771 16.9659 16.9659 17.8869 17.8869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2023 0.1819 ( 1117 PWs) bands (ev): -12.2971 -12.2971 -12.2629 -12.2629 -11.2805 -11.2805 -11.2406 -11.2406 -11.1996 -11.1996 1.3032 1.3032 9.3698 9.3698 13.2398 13.2398 15.9778 15.9778 17.4599 17.4599 20.0866 20.0866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2023 0.3307 ( 1119 PWs) bands (ev): -12.3020 -12.3020 -12.2549 -12.2549 -11.2905 -11.2905 -11.2364 -11.2364 -11.1789 -11.1789 2.1208 2.1208 7.5153 7.5153 11.8746 11.8746 17.6699 17.6699 18.0761 18.0761 21.5293 21.5293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2023 0.4795 ( 1112 PWs) bands (ev): -12.2980 -12.2980 -12.2515 -12.2515 -11.2874 -11.2874 -11.2324 -11.2324 -11.1740 -11.1740 3.2275 3.2275 6.3626 6.3626 10.6374 10.6374 16.4463 16.4463 19.0566 19.0566 20.6949 20.6949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2023 0.6283 ( 1115 PWs) bands (ev): -12.2869 -12.2869 -12.2534 -12.2534 -11.2716 -11.2716 -11.2296 -11.2296 -11.1872 -11.1872 3.8694 3.8694 6.6528 6.6528 9.7884 9.7884 13.4207 13.4207 19.4016 19.4016 21.3530 21.3531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3958 0.3958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2023 0.7772 ( 1111 PWs) bands (ev): -12.2757 -12.2757 -12.2590 -12.2590 -11.2513 -11.2513 -11.2286 -11.2286 -11.2073 -11.2073 3.8281 3.8281 8.3569 8.3569 9.3167 9.3167 10.8069 10.8069 19.2165 19.2165 23.0149 23.0149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2023 0.9260 ( 1114 PWs) bands (ev): -12.2799 -12.2799 -12.2565 -12.2565 -11.2595 -11.2595 -11.2287 -11.2287 -11.1992 -11.1992 3.8625 3.8625 7.5478 7.5478 9.4983 9.4983 11.8117 11.8117 19.2796 19.2796 22.3389 22.3389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2023-0.5622 ( 1113 PWs) bands (ev): -12.2924 -12.2924 -12.2519 -12.2519 -11.2800 -11.2800 -11.2306 -11.2306 -11.1794 -11.1794 3.7138 3.7138 6.2779 6.2779 10.1126 10.1126 14.7962 14.7962 19.4221 19.4221 20.7803 20.7803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2023-0.4134 ( 1115 PWs) bands (ev): -12.3009 -12.3009 -12.2524 -12.2524 -11.2904 -11.2904 -11.2341 -11.2341 -11.1739 -11.1739 2.7268 2.7268 6.7605 6.7605 11.1463 11.1463 17.4273 17.4273 18.5889 18.5889 21.0993 21.0993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2023-0.2646 ( 1115 PWs) bands (ev): -12.3008 -12.3008 -12.2580 -12.2580 -11.2876 -11.2876 -11.2383 -11.2383 -11.1867 -11.1867 1.7055 1.7055 8.2711 8.2711 12.5011 12.5011 17.1594 17.1594 17.7008 17.7008 20.7932 20.7932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2023-0.1157 ( 1122 PWs) bands (ev): -12.2930 -12.2930 -12.2672 -12.2672 -11.2730 -11.2730 -11.2423 -11.2423 -11.2106 -11.2106 1.0847 1.0847 10.3517 10.3517 13.5461 13.5461 15.0406 15.0406 17.5230 17.5230 19.6246 19.6246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2023 0.0331 ( 1129 PWs) bands (ev): -12.2886 -12.2886 -12.2717 -12.2717 -11.2646 -11.2646 -11.2443 -11.2443 -11.2206 -11.2206 0.9471 0.9471 11.6543 11.6543 12.7970 12.7970 14.7311 14.7311 17.9971 17.9971 18.7704 18.7704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1165 0.3638 ( 1123 PWs) bands (ev): -12.3018 -12.3018 -12.2527 -12.2527 -11.2929 -11.2929 -11.2328 -11.2328 -11.1730 -11.1730 2.8487 2.8487 6.1321 6.1321 12.7106 12.7106 16.4236 16.4236 17.5095 17.5095 21.1340 21.1340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1165 0.5126 ( 1121 PWs) bands (ev): -12.2974 -12.2974 -12.2516 -12.2516 -11.2875 -11.2875 -11.2323 -11.2323 -11.1733 -11.1733 3.3479 3.3479 5.8208 5.8208 12.3589 12.3589 16.1364 16.1364 16.8848 16.8848 19.6859 19.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1165 0.6614 ( 1117 PWs) bands (ev): -12.2868 -12.2868 -12.2551 -12.2551 -11.2696 -11.2696 -11.2319 -11.2319 -11.1919 -11.1919 3.0262 3.0262 7.3187 7.3187 11.6857 11.6857 13.4730 13.4730 17.9161 17.9161 19.2224 19.2224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1165 0.8102 ( 1113 PWs) bands (ev): -12.2790 -12.2790 -12.2593 -12.2593 -11.2540 -11.2540 -11.2254 -11.2254 -11.2151 -11.2151 2.8167 2.8167 9.5102 9.5102 9.9615 9.9615 12.3072 12.3072 18.0123 18.0123 20.9599 20.9599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1165 0.9590 ( 1118 PWs) bands (ev): -12.2856 -12.2856 -12.2557 -12.2557 -11.2672 -11.2672 -11.2316 -11.2316 -11.1947 -11.1947 2.9869 2.9869 7.5468 7.5468 11.5732 11.5732 13.2192 13.2192 17.9676 17.9676 19.3259 19.3259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1165 1.1079 ( 1123 PWs) bands (ev): -12.2964 -12.2964 -12.2518 -12.2518 -11.2861 -11.2861 -11.2323 -11.2323 -11.1746 -11.1746 3.3357 3.3357 5.9156 5.9156 12.2966 12.2966 15.8544 15.8544 16.9981 16.9981 19.5426 19.5426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1165-0.3803 ( 1124 PWs) bands (ev): -12.3018 -12.3018 -12.2523 -12.2523 -11.2930 -11.2930 -11.2326 -11.2326 -11.1720 -11.1720 2.9419 2.9419 6.0103 6.0103 12.6982 12.6982 16.4088 16.4088 17.5121 17.5121 21.1711 21.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1165-0.2315 ( 1117 PWs) bands (ev): -12.2980 -12.2980 -12.2577 -12.2577 -11.2856 -11.2856 -11.2349 -11.2349 -11.1876 -11.1876 2.1253 2.1253 7.5232 7.5232 12.5658 12.5658 15.9979 15.9979 17.1469 17.1469 20.4623 20.4623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1165-0.0827 ( 1119 PWs) bands (ev): -12.2878 -12.2878 -12.2669 -12.2669 -11.2664 -11.2664 -11.2419 -11.2419 -11.2092 -11.2092 1.6346 1.6346 9.6284 9.6284 11.9736 11.9736 13.5706 13.5706 18.7128 18.7128 20.2547 20.2548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1165 0.0661 ( 1119 PWs) bands (ev): -12.2867 -12.2867 -12.2679 -12.2679 -11.2639 -11.2639 -11.2433 -11.2433 -11.2108 -11.2108 1.6080 1.6080 9.8760 9.8760 11.8366 11.8366 13.4028 13.4028 18.8773 18.8773 20.2742 20.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1165 0.2150 ( 1118 PWs) bands (ev): -12.2971 -12.2971 -12.2585 -12.2585 -11.2839 -11.2839 -11.2353 -11.2353 -11.1901 -11.1901 2.0499 2.0499 7.7357 7.7357 12.5257 12.5257 15.7083 15.7083 17.2957 17.2957 20.4185 20.4185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0017 0.4547 ( 1122 PWs) bands (ev): -12.2954 -12.2954 -12.2521 -12.2521 -11.2845 -11.2845 -11.2323 -11.2323 -11.1761 -11.1761 3.3122 3.3122 6.0339 6.0339 12.2320 12.2320 15.5598 15.5598 17.1200 17.1200 19.4192 19.4192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0017 0.6035 ( 1118 PWs) bands (ev): -12.2867 -12.2867 -12.2512 -12.2512 -11.2732 -11.2732 -11.2333 -11.2333 -11.1756 -11.1756 3.6202 3.6202 6.5150 6.5150 12.8116 12.8116 13.7009 13.7009 16.8856 16.8856 17.3662 17.3662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0017 0.7524 ( 1116 PWs) bands (ev): -12.2798 -12.2798 -12.2526 -12.2526 -11.2660 -11.2660 -11.2267 -11.2267 -11.1839 -11.1839 3.3956 3.3956 8.4828 8.4828 10.7527 10.7527 13.2799 13.2799 16.5833 16.5833 18.2297 18.2297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0017 0.9012 ( 1119 PWs) bands (ev): -12.2803 -12.2803 -12.2524 -12.2524 -11.2663 -11.2663 -11.2276 -11.2276 -11.1829 -11.1829 3.4138 3.4138 8.2274 8.2274 11.0450 11.0450 13.2812 13.2812 16.6230 16.6230 18.0201 18.0201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0017 1.0500 ( 1117 PWs) bands (ev): -12.2877 -12.2877 -12.2511 -12.2511 -11.2745 -11.2745 -11.2335 -11.2335 -11.1751 -11.1751 3.6360 3.6360 6.3632 6.3632 12.8148 12.8148 13.9175 13.9175 16.8357 16.8357 17.5183 17.5183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0017 1.1988 ( 1121 PWs) bands (ev): -12.2962 -12.2962 -12.2524 -12.2524 -11.2854 -11.2854 -11.2320 -11.2320 -11.1768 -11.1768 3.2152 3.2152 6.1039 6.1039 12.1317 12.1317 15.7199 15.7199 17.2234 17.2234 19.7144 19.7144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0017-0.2894 ( 1119 PWs) bands (ev): -12.2999 -12.2999 -12.2583 -12.2583 -11.2887 -11.2887 -11.2336 -11.2336 -11.1864 -11.1864 2.2615 2.2615 7.3456 7.3456 11.2809 11.2809 16.5738 16.5738 18.3963 18.3963 19.9657 19.9657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0017-0.1405 ( 1121 PWs) bands (ev): -12.2956 -12.2956 -12.2689 -12.2689 -11.2821 -11.2821 -11.2458 -11.2458 -11.1936 -11.1936 1.5917 1.5917 9.0684 9.0684 10.9069 10.9069 14.7238 14.7238 19.8254 19.8254 20.8321 20.8321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0017 0.0083 ( 1125 PWs) bands (ev): -12.2887 -12.2887 -12.2778 -12.2778 -11.2736 -11.2736 -11.2574 -11.2574 -11.1953 -11.1953 1.3780 1.3780 9.7733 9.7733 11.8297 11.8297 12.6386 12.6386 21.0411 21.0411 22.1933 22.1933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6663 0.6663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0017 0.1571 ( 1123 PWs) bands (ev): -12.2964 -12.2964 -12.2676 -12.2676 -11.2832 -11.2832 -11.2440 -11.2440 -11.1931 -11.1931 1.6446 1.6446 8.8864 8.8864 10.8975 10.8975 15.0160 15.0160 19.6372 19.6372 20.6392 20.6392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0017 0.3059 ( 1117 PWs) bands (ev): -12.2999 -12.2999 -12.2574 -12.2574 -11.2888 -11.2888 -11.2330 -11.2330 -11.1853 -11.1853 2.3599 2.3599 7.1697 7.1697 11.3624 11.3624 16.5780 16.5780 18.2613 18.2613 20.0822 20.0822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1132 0.5457 ( 1115 PWs) bands (ev): -12.2836 -12.2836 -12.2511 -12.2511 -11.2689 -11.2689 -11.2324 -11.2324 -11.1765 -11.1765 4.0645 4.0645 6.5519 6.5519 11.4541 11.4541 12.8525 12.8525 17.0142 17.0142 19.2769 19.2769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1132 0.6945 ( 1115 PWs) bands (ev): -12.2795 -12.2795 -12.2495 -12.2495 -11.2740 -11.2740 -11.2262 -11.2262 -11.1603 -11.1603 4.2383 4.2383 7.6850 7.6850 11.1476 11.1476 12.4029 12.4029 15.8472 15.8472 18.3916 18.3916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1132 0.8433 ( 1120 PWs) bands (ev): -12.2785 -12.2785 -12.2494 -12.2494 -11.2769 -11.2769 -11.2228 -11.2228 -11.1557 -11.1557 4.1792 4.1792 9.0227 9.0227 9.8456 9.8456 12.3134 12.3134 16.5413 16.5414 17.6046 17.6046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1132 0.9921 ( 1117 PWs) bands (ev): -12.2805 -12.2805 -12.2498 -12.2498 -11.2717 -11.2717 -11.2289 -11.2289 -11.1648 -11.1648 4.2595 4.2595 7.1324 7.1324 11.5786 11.5786 12.4467 12.4467 15.8812 15.8812 18.6662 18.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1132 1.1409 ( 1112 PWs) bands (ev): -12.2856 -12.2856 -12.2523 -12.2523 -11.2699 -11.2699 -11.2317 -11.2317 -11.1830 -11.1830 3.7903 3.7903 6.5889 6.5889 11.1019 11.1019 13.1987 13.1987 17.8876 17.8876 19.6869 19.6869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1132 1.2897 ( 1121 PWs) bands (ev): -12.2927 -12.2927 -12.2590 -12.2590 -11.2792 -11.2792 -11.2314 -11.2314 -11.1936 -11.1936 2.7264 2.7264 7.5122 7.5122 10.0606 10.0606 14.4468 14.4468 19.9970 19.9970 21.2133 21.2133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1132-0.1984 ( 1123 PWs) bands (ev): -12.2983 -12.2983 -12.2690 -12.2690 -11.2866 -11.2866 -11.2472 -11.2472 -11.1842 -11.1842 1.8924 1.8924 8.4042 8.4042 10.1018 10.1018 15.3940 15.3940 18.5858 18.5858 22.1330 22.1330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1132-0.0496 ( 1123 PWs) bands (ev): -12.2994 -12.2994 -12.2774 -12.2774 -11.2895 -11.2895 -11.2582 -11.2582 -11.1766 -11.1766 1.4969 1.4969 8.3120 8.3120 12.0279 12.0279 13.7204 13.7204 19.5146 19.5146 21.0748 21.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1132 0.0992 ( 1119 PWs) bands (ev): -12.2994 -12.2994 -12.2753 -12.2753 -11.2889 -11.2889 -11.2558 -11.2558 -11.1782 -11.1782 1.5765 1.5765 8.3551 8.3551 11.2879 11.2879 14.4935 14.4935 18.8973 18.8973 21.8543 21.8543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1132 0.2480 ( 1123 PWs) bands (ev): -12.2969 -12.2969 -12.2655 -12.2655 -11.2847 -11.2847 -11.2415 -11.2415 -11.1880 -11.1880 2.1257 2.1257 8.2521 8.2521 9.8353 9.8353 15.2510 15.2510 19.1178 19.1178 21.6642 21.6642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0205 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1132 0.3968 ( 1118 PWs) bands (ev): -12.2903 -12.2903 -12.2563 -12.2563 -11.2758 -11.2758 -11.2295 -11.2295 -11.1928 -11.1928 3.0787 3.0787 7.1209 7.1209 10.3644 10.3644 14.0053 14.0053 19.5227 19.5227 20.8911 20.8911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2281 0.6366 ( 1113 PWs) bands (ev): -12.2779 -12.2779 -12.2492 -12.2492 -11.2720 -11.2720 -11.2266 -11.2266 -11.1559 -11.1559 5.0518 5.0518 7.4986 7.4986 9.9237 9.9237 11.6054 11.6054 15.6274 15.6274 19.1636 19.1636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2281 0.7854 ( 1123 PWs) bands (ev): -12.2784 -12.2784 -12.2480 -12.2480 -11.2839 -11.2839 -11.2207 -11.2207 -11.1341 -11.1341 5.2269 5.2269 8.3184 8.3184 9.7226 9.7226 11.7157 11.7157 15.3300 15.3300 16.5085 16.5085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2281 0.9342 ( 1117 PWs) bands (ev): -12.2782 -12.2782 -12.2483 -12.2483 -11.2791 -11.2791 -11.2231 -11.2231 -11.1429 -11.1429 5.1924 5.1924 7.8601 7.8601 9.8016 9.8016 11.8616 11.8616 15.0292 15.0292 17.8699 17.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1997 0.1997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2281 1.0831 ( 1113 PWs) bands (ev): -12.2777 -12.2777 -12.2515 -12.2515 -11.2615 -11.2615 -11.2310 -11.2310 -11.1767 -11.1767 4.6148 4.6148 7.4065 7.4065 9.9489 9.9489 11.2199 11.2199 17.0864 17.0864 20.8763 20.8763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2281 1.2319 ( 1111 PWs) bands (ev): -12.2805 -12.2805 -12.2604 -12.2604 -11.2614 -11.2614 -11.2267 -11.2267 -11.2072 -11.2072 3.4648 3.4648 7.9490 7.9490 9.2471 9.2471 11.8864 11.8864 20.3595 20.3595 23.0854 23.0854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2281 1.3807 ( 1118 PWs) bands (ev): -12.2914 -12.2914 -12.2700 -12.2700 -11.2797 -11.2797 -11.2469 -11.2469 -11.1851 -11.1851 2.4914 2.4914 7.5771 7.5771 10.1632 10.1632 13.3315 13.3315 20.1283 20.1283 22.9877 22.9877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2281-0.1075 ( 1122 PWs) bands (ev): -12.3049 -12.3049 -12.2753 -12.2753 -11.2947 -11.2947 -11.2574 -11.2574 -11.1653 -11.1653 1.9281 1.9281 7.0427 7.0427 12.1274 12.1274 14.5303 14.5303 17.9136 17.9136 20.2525 20.2525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2281 0.0413 ( 1124 PWs) bands (ev): -12.3080 -12.3080 -12.2763 -12.2763 -11.2978 -11.2978 -11.2589 -11.2589 -11.1613 -11.1613 1.8243 1.8243 6.9381 6.9381 13.0753 13.0753 14.2258 14.2258 18.0268 18.0268 19.1104 19.1104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2281 0.1902 ( 1118 PWs) bands (ev): -12.2980 -12.2980 -12.2728 -12.2728 -11.2875 -11.2875 -11.2530 -11.2530 -11.1747 -11.1747 2.1859 2.1859 7.2958 7.2958 10.9779 10.9779 14.0146 14.0146 18.9139 18.9139 21.8380 21.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2281 0.3390 ( 1117 PWs) bands (ev): -12.2842 -12.2842 -12.2651 -12.2651 -11.2690 -11.2690 -11.2354 -11.2354 -11.1997 -11.1997 2.9887 2.9887 7.9280 7.9280 9.3973 9.3973 12.4809 12.4809 21.2608 21.2608 23.1516 23.1516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2281 0.4878 ( 1114 PWs) bands (ev): -12.2783 -12.2783 -12.2548 -12.2548 -11.2569 -11.2569 -11.2305 -11.2305 -11.1941 -11.1941 4.1164 4.1164 7.6085 7.6085 9.6469 9.6469 11.3389 11.3389 18.5108 18.5108 22.0977 22.0977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3429 0.7275 ( 1116 PWs) bands (ev): -12.2785 -12.2785 -12.2478 -12.2478 -11.2828 -11.2828 -11.2216 -11.2216 -11.1313 -11.1313 5.9982 5.9982 7.3977 7.3977 9.6899 9.6899 11.6174 11.6174 14.7113 14.7113 16.4607 16.4607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3429 0.8764 ( 1121 PWs) bands (ev): -12.2788 -12.2788 -12.2477 -12.2477 -11.2851 -11.2851 -11.2206 -11.2206 -11.1271 -11.1271 6.0740 6.0740 7.3320 7.3320 9.8532 9.8532 11.8011 11.8011 14.5406 14.5406 15.9513 15.9513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3429 1.0252 ( 1114 PWs) bands (ev): -12.2764 -12.2764 -12.2497 -12.2497 -11.2678 -11.2678 -11.2280 -11.2280 -11.1579 -11.1579 5.4424 5.4424 7.8506 7.8506 9.1933 9.1933 10.5135 10.5135 16.4213 16.4213 18.7028 18.7028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3429 1.1740 ( 1111 PWs) bands (ev): -12.2737 -12.2737 -12.2587 -12.2587 -11.2490 -11.2490 -11.2298 -11.2298 -11.2047 -11.2047 4.3129 4.3129 8.2757 8.2757 8.9820 8.9820 10.0767 10.0767 19.7012 19.7012 22.1183 22.1183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3429 1.3228 ( 1110 PWs) bands (ev): -12.2795 -12.2795 -12.2715 -12.2715 -11.2681 -11.2681 -11.2416 -11.2416 -11.1946 -11.1946 3.2597 3.2597 7.0842 7.0842 10.5181 10.5181 11.1379 11.1379 22.2102 22.2102 22.8304 22.8304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3429 1.4716 ( 1123 PWs) bands (ev): -12.3008 -12.3008 -12.2735 -12.2735 -11.2909 -11.2909 -11.2548 -11.2548 -11.1657 -11.1657 2.5585 2.5585 6.2608 6.2608 12.4058 12.4058 12.8172 12.8172 19.5347 19.5347 19.7555 19.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3429-0.0165 ( 1132 PWs) bands (ev): -12.3119 -12.3119 -12.2748 -12.2748 -11.3007 -11.3007 -11.2582 -11.2582 -11.1531 -11.1531 2.2864 2.2864 5.9396 5.9396 13.8711 13.8711 14.3495 14.3495 17.4617 17.4617 17.7633 17.7633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3429 0.1323 ( 1125 PWs) bands (ev): -12.3046 -12.3046 -12.2739 -12.2739 -11.2944 -11.2944 -11.2561 -11.2561 -11.1612 -11.1612 2.4599 2.4599 6.1445 6.1445 12.8278 12.8278 13.2313 13.2313 18.9198 18.9198 19.1505 19.1505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3429 0.2811 ( 1116 PWs) bands (ev): -12.2842 -12.2842 -12.2720 -12.2720 -11.2737 -11.2737 -11.2460 -11.2460 -11.1872 -11.1872 3.0691 3.0691 6.8609 6.8609 10.9184 10.9184 11.4703 11.4703 21.8236 21.8236 22.0946 22.0946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3429 0.4299 ( 1109 PWs) bands (ev): -12.2735 -12.2735 -12.2621 -12.2621 -11.2515 -11.2515 -11.2246 -11.2246 -11.2131 -11.2131 4.0573 4.0573 8.0036 8.0036 9.2749 9.2749 10.2354 10.2354 20.4814 20.4814 22.9253 22.9253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3429 0.5787 ( 1114 PWs) bands (ev): -12.2757 -12.2757 -12.2509 -12.2509 -11.2620 -11.2620 -11.2303 -11.2303 -11.1680 -11.1680 5.2126 5.2126 8.0395 8.0395 9.0885 9.0885 10.2306 10.2306 17.0883 17.0883 19.4216 19.4216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5760 0.0000 ( 1116 PWs) bands (ev): -12.2797 -12.2797 -12.2480 -12.2480 -11.2841 -11.2841 -11.2222 -11.2222 -11.1305 -11.1305 5.0875 5.0875 8.3295 8.3295 10.2789 10.2789 12.2198 12.2198 14.3619 14.3619 15.2926 15.2926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5760 0.1488 ( 1117 PWs) bands (ev): -12.2785 -12.2785 -12.2488 -12.2488 -11.2749 -11.2749 -11.2270 -11.2270 -11.1461 -11.1461 5.1159 5.1159 7.9386 7.9386 10.1858 10.1858 10.8383 10.8383 15.8181 15.8181 17.1195 17.1195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5760 0.2976 ( 1109 PWs) bands (ev): -12.2769 -12.2769 -12.2532 -12.2532 -11.2560 -11.2560 -11.2340 -11.2340 -11.1832 -11.1832 4.7696 4.7696 7.6977 7.6977 8.9033 8.9033 10.7723 10.7723 18.8478 18.8478 20.2982 20.2982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5760 0.4465 ( 1113 PWs) bands (ev): -12.2803 -12.2803 -12.2624 -12.2624 -11.2652 -11.2652 -11.2261 -11.2261 -11.2049 -11.2049 3.8843 3.8843 7.3334 7.3334 8.6411 8.6411 11.9227 11.9227 21.7387 21.7387 23.8193 23.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5760 0.5953 ( 1119 PWs) bands (ev): -12.2939 -12.2939 -12.2694 -12.2694 -11.2834 -11.2834 -11.2476 -11.2476 -11.1764 -11.1764 3.1022 3.1022 6.2760 6.2760 10.2867 10.2867 13.4556 13.4556 19.3437 19.3437 22.4271 22.4271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5760 0.7441 ( 1132 PWs) bands (ev): -12.3065 -12.3065 -12.2731 -12.2731 -11.2959 -11.2959 -11.2558 -11.2558 -11.1581 -11.1581 2.6833 2.6833 5.7320 5.7320 12.3740 12.3740 14.2360 14.2360 17.6812 17.6812 19.4935 19.4935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4612 0.0909 ( 1114 PWs) bands (ev): -12.2806 -12.2806 -12.2498 -12.2498 -11.2748 -11.2748 -11.2288 -11.2288 -11.1540 -11.1540 3.8860 3.8860 8.9524 8.9524 11.0445 11.0445 12.0053 12.0053 15.3249 15.3249 16.7898 16.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4612 0.2398 ( 1114 PWs) bands (ev): -12.2819 -12.2819 -12.2508 -12.2508 -11.2665 -11.2665 -11.2351 -11.2351 -11.1701 -11.1701 4.1638 4.1638 7.3852 7.3852 10.2042 10.2042 12.1864 12.1864 17.4932 17.4932 19.6749 19.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4612 0.3886 ( 1111 PWs) bands (ev): -12.2865 -12.2865 -12.2542 -12.2542 -11.2716 -11.2716 -11.2263 -11.2263 -11.1918 -11.1918 4.0412 4.0412 6.9690 6.9690 8.6505 8.6505 13.2977 13.2977 20.5403 20.5403 22.7192 22.7192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4612 0.5374 ( 1115 PWs) bands (ev): -12.2934 -12.2934 -12.2609 -12.2609 -11.2812 -11.2812 -11.2330 -11.2330 -11.1888 -11.1888 3.3384 3.3384 7.1387 7.1387 8.4316 8.4316 14.5996 14.5996 19.3665 19.3665 24.3299 24.3299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4612 0.6862 ( 1120 PWs) bands (ev): -12.2979 -12.2979 -12.2694 -12.2694 -11.2870 -11.2870 -11.2490 -11.2490 -11.1735 -11.1735 2.7837 2.7837 6.5262 6.5262 10.2730 10.2730 14.5020 14.5020 18.2640 18.2640 22.4001 22.4001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4612 0.8350 ( 1119 PWs) bands (ev): -12.2987 -12.2987 -12.2732 -12.2732 -11.2890 -11.2890 -11.2538 -11.2538 -11.1684 -11.1684 2.6185 2.6185 6.3314 6.3314 12.0522 12.0522 12.7518 12.7518 19.6761 19.6761 20.2651 20.2651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4612-0.6531 ( 1119 PWs) bands (ev): -12.2973 -12.2973 -12.2676 -12.2676 -11.2860 -11.2860 -11.2463 -11.2463 -11.1763 -11.1763 2.8766 2.8766 6.6350 6.6350 9.7996 9.7996 14.8281 14.8281 18.1413 18.1413 23.0552 23.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2235 0.2235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4612-0.5043 ( 1117 PWs) bands (ev): -12.2919 -12.2919 -12.2591 -12.2591 -11.2794 -11.2794 -11.2291 -11.2291 -11.1922 -11.1922 3.4994 3.4994 7.2501 7.2501 8.2035 8.2035 14.3222 14.3222 19.9687 19.9687 23.9513 23.9513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4612-0.3555 ( 1112 PWs) bands (ev): -12.2851 -12.2851 -12.2531 -12.2531 -11.2693 -11.2693 -11.2290 -11.2290 -11.1876 -11.1876 4.1442 4.1442 6.9178 6.9178 8.9551 8.9551 13.0253 13.0253 19.9193 19.9193 22.1387 22.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4612-0.2067 ( 1112 PWs) bands (ev): -12.2814 -12.2814 -12.2504 -12.2504 -11.2679 -11.2679 -11.2344 -11.2344 -11.1656 -11.1656 4.1027 4.1027 7.6762 7.6762 10.5838 10.5838 11.9793 11.9793 16.8662 16.8662 18.9796 18.9796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4612-0.0579 ( 1117 PWs) bands (ev): -12.2805 -12.2805 -12.2497 -12.2497 -11.2761 -11.2761 -11.2276 -11.2276 -11.1522 -11.1522 3.8482 3.8482 9.3258 9.3258 10.8068 10.8068 12.2354 12.2354 15.1844 15.1844 16.2867 16.2867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3463 0.1819 ( 1118 PWs) bands (ev): -12.2856 -12.2856 -12.2523 -12.2523 -11.2700 -11.2700 -11.2364 -11.2364 -11.1758 -11.1758 3.0944 3.0944 7.8645 7.8645 12.0576 12.0576 13.4038 13.4038 16.7215 16.7215 18.9750 18.9750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3463 0.3307 ( 1109 PWs) bands (ev): -12.2924 -12.2924 -12.2514 -12.2514 -11.2799 -11.2799 -11.2324 -11.2324 -11.1765 -11.1765 3.5841 3.5841 6.3924 6.3924 10.5236 10.5236 14.8620 14.8620 18.9113 18.9113 20.3056 20.3056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3463 0.4795 ( 1117 PWs) bands (ev): -12.2970 -12.2970 -12.2539 -12.2539 -11.2858 -11.2858 -11.2272 -11.2272 -11.1846 -11.1846 3.4407 3.4407 6.4923 6.4923 9.2757 9.2757 15.9628 15.9628 19.6245 19.6245 21.2553 21.2553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3463 0.6283 ( 1122 PWs) bands (ev): -12.2949 -12.2949 -12.2617 -12.2617 -11.2828 -11.2828 -11.2351 -11.2351 -11.1885 -11.1885 2.8430 2.8430 7.5709 7.5709 8.9258 8.9258 14.9630 14.9630 19.2526 19.2526 22.8245 22.8245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3463 0.7772 ( 1118 PWs) bands (ev): -12.2871 -12.2871 -12.2723 -12.2723 -11.2755 -11.2755 -11.2482 -11.2482 -11.1878 -11.1878 2.5171 2.5171 7.6235 7.6235 10.7210 10.7210 12.2666 12.2666 21.1618 21.1618 22.5094 22.5094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3463 0.9260 ( 1121 PWs) bands (ev): -12.2907 -12.2907 -12.2679 -12.2679 -11.2785 -11.2785 -11.2432 -11.2432 -11.1882 -11.1882 2.6127 2.6127 7.6633 7.6633 9.7518 9.7518 13.4630 13.4630 20.2105 20.2105 23.2836 23.2836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9061 0.9061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3463-0.5622 ( 1114 PWs) bands (ev): -12.2968 -12.2968 -12.2576 -12.2576 -11.2851 -11.2851 -11.2298 -11.2298 -11.1878 -11.1878 3.0977 3.0977 7.1342 7.1342 8.8715 8.8715 15.8555 15.8555 18.9526 18.9526 22.0756 22.0756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3463-0.4134 ( 1113 PWs) bands (ev): -12.2955 -12.2955 -12.2522 -12.2522 -11.2843 -11.2843 -11.2286 -11.2286 -11.1807 -11.1807 3.6267 3.6267 6.2146 6.2146 9.7702 9.7702 15.5369 15.5369 19.8884 19.8884 21.0927 21.0927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7142 0.7142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3463-0.2646 ( 1118 PWs) bands (ev): -12.2893 -12.2893 -12.2515 -12.2515 -11.2753 -11.2753 -11.2354 -11.2354 -11.1749 -11.1749 3.3802 3.3802 6.9157 6.9157 11.2002 11.2002 14.2718 14.2718 17.8365 17.8365 19.6531 19.6531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3463-0.1157 ( 1118 PWs) bands (ev): -12.2833 -12.2833 -12.2530 -12.2530 -11.2679 -11.2679 -11.2343 -11.2343 -11.1782 -11.1782 2.9165 2.9165 8.7747 8.7747 12.3048 12.3048 12.8870 12.8870 16.2969 16.2969 18.2702 18.2703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3463 0.0331 ( 1117 PWs) bands (ev): -12.2817 -12.2817 -12.2535 -12.2535 -11.2672 -11.2672 -11.2310 -11.2310 -11.1810 -11.1810 2.7987 2.7987 10.0204 10.0204 11.1368 11.1368 13.2485 13.2485 16.4942 16.4942 17.1941 17.1941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2314 0.2728 ( 1115 PWs) bands (ev): -12.2962 -12.2962 -12.2530 -12.2530 -11.2844 -11.2844 -11.2348 -11.2348 -11.1771 -11.1771 2.7562 2.7562 6.7864 6.7864 12.5084 12.5084 15.9414 15.9414 17.0685 17.0685 19.2505 19.2505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2314 0.4216 ( 1121 PWs) bands (ev): -12.3007 -12.3007 -12.2514 -12.2514 -11.2916 -11.2916 -11.2312 -11.2312 -11.1722 -11.1722 3.3382 3.3382 5.7850 5.7850 11.3413 11.3413 17.1853 17.1853 17.9673 17.9673 20.7296 20.7296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2314 0.5705 ( 1118 PWs) bands (ev): -12.2964 -12.2964 -12.2548 -12.2548 -11.2849 -11.2849 -11.2296 -11.2296 -11.1848 -11.1848 3.0654 3.0654 6.6184 6.6184 10.4164 10.4164 15.5905 15.5905 19.2664 19.2664 20.6897 20.6897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2314 0.7193 ( 1116 PWs) bands (ev): -12.2850 -12.2850 -12.2636 -12.2636 -11.2671 -11.2671 -11.2346 -11.2346 -11.2037 -11.2037 2.6315 2.6315 8.3899 8.3899 10.0378 10.0378 12.7104 12.7104 20.4099 20.4099 22.0179 22.0179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2314 0.8681 ( 1117 PWs) bands (ev): -12.2811 -12.2811 -12.2669 -12.2669 -11.2606 -11.2606 -11.2386 -11.2386 -11.2073 -11.2073 2.5612 2.5612 8.8440 8.8440 10.1897 10.1897 11.8801 11.8801 20.5414 20.5414 22.6395 22.6395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2314 1.0169 ( 1119 PWs) bands (ev): -12.2931 -12.2931 -12.2572 -12.2572 -11.2799 -11.2799 -11.2301 -11.2301 -11.1915 -11.1915 2.8942 2.8942 7.1765 7.1765 10.2084 10.2084 14.6257 14.6257 19.7374 19.7374 21.0615 21.0615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2314-0.4713 ( 1118 PWs) bands (ev): -12.3003 -12.3003 -12.2519 -12.2519 -11.2909 -11.2909 -11.2302 -11.2302 -11.1747 -11.1747 3.3414 3.3414 5.8623 5.8623 10.9907 10.9907 17.0378 17.0378 18.3566 18.3566 20.4419 20.4419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2314-0.3224 ( 1122 PWs) bands (ev): -12.2985 -12.2985 -12.2520 -12.2520 -11.2883 -11.2883 -11.2336 -11.2336 -11.1734 -11.1734 2.9928 2.9928 6.2994 6.2994 12.1191 12.1191 16.5490 16.5490 17.2882 17.2882 19.9236 19.9236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2314-0.1736 ( 1119 PWs) bands (ev): -12.2902 -12.2902 -12.2560 -12.2560 -11.2732 -11.2732 -11.2362 -11.2362 -11.1898 -11.1898 2.3406 2.3406 8.0306 8.0306 13.0219 13.0219 14.4968 14.4968 17.0318 17.0318 18.3637 18.3637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2314-0.0248 ( 1119 PWs) bands (ev): -12.2831 -12.2831 -12.2604 -12.2604 -11.2591 -11.2591 -11.2303 -11.2303 -11.2130 -11.2130 2.0372 2.0372 10.3274 10.3274 11.2416 11.2416 14.0706 14.0706 17.6924 17.6924 18.3503 18.3503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2314 0.1240 ( 1120 PWs) bands (ev): -12.2872 -12.2872 -12.2578 -12.2578 -11.2671 -11.2671 -11.2357 -11.2357 -11.1980 -11.1980 2.1910 2.1910 8.7535 8.7535 12.7649 12.7649 14.0955 14.0955 17.2421 17.2421 18.1301 18.1301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 9.7827 ev ! total energy = -162.90967624 Ry Harris-Foulkes estimate = -162.90967624 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -56.04493353 Ry hartree contribution = 37.79208689 Ry xc contribution = -48.02600067 Ry ewald contribution = -96.63078236 Ry smearing contrib. (-TS) = -0.00004657 Ry convergence has been achieved in 5 iterations Writing output data file Sn.save init_run : 2.33s CPU 2.53s WALL ( 1 calls) electrons : 47.94s CPU 50.11s WALL ( 1 calls) Called by init_run: wfcinit : 2.04s CPU 2.14s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 40.94s CPU 42.93s WALL ( 6 calls) sum_band : 6.90s CPU 7.05s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.00s CPU 0.01s WALL ( 6 calls) newd : 0.08s CPU 0.08s WALL ( 6 calls) mix_rho : 0.01s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.08s WALL ( 5538 calls) cegterg : 39.86s CPU 41.26s WALL ( 2556 calls) Called by sum_band: sum_band:bec : 2.46s CPU 2.52s WALL ( 2556 calls) addusdens : 0.02s CPU 0.03s WALL ( 6 calls) Called by *egterg: h_psi : 22.28s CPU 23.11s WALL ( 9681 calls) s_psi : 0.68s CPU 0.63s WALL ( 9681 calls) g_psi : 0.04s CPU 0.04s WALL ( 6699 calls) cdiaghg : 15.74s CPU 16.29s WALL ( 8829 calls) cegterg:over : 0.76s CPU 0.91s WALL ( 6699 calls) cegterg:upda : 0.80s CPU 0.76s WALL ( 6699 calls) cegterg:last : 0.30s CPU 0.35s WALL ( 2556 calls) cdiaghg:chol : 0.88s CPU 0.93s WALL ( 8829 calls) cdiaghg:inve : 0.19s CPU 0.20s WALL ( 8829 calls) cdiaghg:para : 1.14s CPU 1.20s WALL ( 17658 calls) Called by h_psi: h_psi:vloc : 20.79s CPU 21.50s WALL ( 9681 calls) h_psi:vnl : 1.46s CPU 1.58s WALL ( 9681 calls) add_vuspsi : 0.76s CPU 0.84s WALL ( 9681 calls) General routines calbec : 0.87s CPU 0.93s WALL ( 12237 calls) fft : 0.02s CPU 0.01s WALL ( 180 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 23.48s CPU 24.23s WALL ( 694900 calls) interpolate : 0.01s CPU 0.01s WALL ( 48 calls) Parallel routines fft_scatter : 15.18s CPU 15.43s WALL ( 695128 calls) PWSCF : 0m56.11s CPU 1m15.32s WALL This run was terminated on: 21:16:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=