Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:47:27 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 140 79 23 4191 1777 291 Max 141 80 24 4194 1800 293 Sum 5051 2849 863 150915 64313 10521 bravais-lattice index = 14 lattice parameter (alat) = 14.7379 a.u. unit-cell volume = 1524.6389 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 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)= 14.737926 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.719195 celldm(5)= -0.719195 celldm(6)= 0.438390 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.438390 0.898785 0.000000 ) a(3) = ( -0.719195 -0.449392 0.529910 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.487759 0.943556 ) b(2) = ( 0.000000 1.112614 0.943556 ) b(3) = ( 0.000000 0.000000 1.887112 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Ca 10.00 40.07800 Ca( 1.00) B 3.00 10.81100 B( 1.00) No symmetry found (note: 1 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 136 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.3145187), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.6290374), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.9435561), wk = 0.0066667 k( 5) = ( 0.0000000 0.2225227 0.1887112), wk = 0.0066667 k( 6) = ( 0.0000000 0.2225227 0.5032299), wk = 0.0066667 k( 7) = ( 0.0000000 0.2225227 0.8177486), wk = 0.0066667 k( 8) = ( 0.0000000 0.2225227 -0.7548449), wk = 0.0066667 k( 9) = ( 0.0000000 0.2225227 -0.4403262), wk = 0.0066667 k( 10) = ( 0.0000000 0.2225227 -0.1258075), wk = 0.0066667 k( 11) = ( 0.0000000 0.4450454 0.3774224), wk = 0.0066667 k( 12) = ( 0.0000000 0.4450454 0.6919411), wk = 0.0066667 k( 13) = ( 0.0000000 0.4450454 1.0064598), wk = 0.0066667 k( 14) = ( 0.0000000 0.4450454 -0.5661337), wk = 0.0066667 k( 15) = ( 0.0000000 0.4450454 -0.2516150), wk = 0.0066667 k( 16) = ( 0.0000000 0.4450454 0.0629037), wk = 0.0066667 k( 17) = ( 0.2000000 -0.0975518 0.1887112), wk = 0.0066667 k( 18) = ( 0.2000000 -0.0975518 0.5032299), wk = 0.0066667 k( 19) = ( 0.2000000 -0.0975518 0.8177486), wk = 0.0066667 k( 20) = ( 0.2000000 -0.0975518 -0.7548449), wk = 0.0066667 k( 21) = ( 0.2000000 -0.0975518 -0.4403262), wk = 0.0066667 k( 22) = ( 0.2000000 -0.0975518 -0.1258075), wk = 0.0066667 k( 23) = ( 0.2000000 0.1249709 0.3774224), wk = 0.0066667 k( 24) = ( 0.2000000 0.1249709 0.6919411), wk = 0.0066667 k( 25) = ( 0.2000000 0.1249709 1.0064598), wk = 0.0066667 k( 26) = ( 0.2000000 0.1249709 -0.5661337), wk = 0.0066667 k( 27) = ( 0.2000000 0.1249709 -0.2516150), wk = 0.0066667 k( 28) = ( 0.2000000 0.1249709 0.0629037), wk = 0.0066667 k( 29) = ( 0.2000000 0.3474936 0.5661337), wk = 0.0066667 k( 30) = ( 0.2000000 0.3474936 0.8806524), wk = 0.0066667 k( 31) = ( 0.2000000 0.3474936 1.1951711), wk = 0.0066667 k( 32) = ( 0.2000000 0.3474936 -0.3774224), wk = 0.0066667 k( 33) = ( 0.2000000 0.3474936 -0.0629037), wk = 0.0066667 k( 34) = ( 0.2000000 0.3474936 0.2516150), wk = 0.0066667 k( 35) = ( 0.2000000 -0.5425972 -0.1887112), wk = 0.0066667 k( 36) = ( 0.2000000 -0.5425972 0.1258075), wk = 0.0066667 k( 37) = ( 0.2000000 -0.5425972 0.4403262), wk = 0.0066667 k( 38) = ( 0.2000000 -0.5425972 -1.1322673), wk = 0.0066667 k( 39) = ( 0.2000000 -0.5425972 -0.8177486), wk = 0.0066667 k( 40) = ( 0.2000000 -0.5425972 -0.5032299), wk = 0.0066667 k( 41) = ( 0.2000000 -0.3200745 0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.3200745 0.3145187), wk = 0.0133333 k( 43) = ( 0.2000000 -0.3200745 0.6290374), wk = 0.0133333 k( 44) = ( 0.2000000 -0.3200745 -0.9435561), wk = 0.0133333 k( 45) = ( 0.4000000 -0.1951036 0.3774224), wk = 0.0066667 k( 46) = ( 0.4000000 -0.1951036 0.6919411), wk = 0.0066667 k( 47) = ( 0.4000000 -0.1951036 1.0064598), wk = 0.0066667 k( 48) = ( 0.4000000 -0.1951036 -0.5661337), wk = 0.0066667 k( 49) = ( 0.4000000 -0.1951036 -0.2516150), wk = 0.0066667 k( 50) = ( 0.4000000 -0.1951036 0.0629037), wk = 0.0066667 k( 51) = ( 0.4000000 0.0274191 0.5661337), wk = 0.0066667 k( 52) = ( 0.4000000 0.0274191 0.8806524), wk = 0.0066667 k( 53) = ( 0.4000000 0.0274191 1.1951711), wk = 0.0066667 k( 54) = ( 0.4000000 0.0274191 -0.3774224), wk = 0.0066667 k( 55) = ( 0.4000000 0.0274191 -0.0629037), wk = 0.0066667 k( 56) = ( 0.4000000 0.0274191 0.2516150), wk = 0.0066667 k( 57) = ( 0.4000000 0.2499418 0.7548449), wk = 0.0066667 k( 58) = ( 0.4000000 0.2499418 1.0693636), wk = 0.0066667 k( 59) = ( 0.4000000 0.2499418 1.3838823), wk = 0.0066667 k( 60) = ( 0.4000000 0.2499418 -0.1887112), wk = 0.0066667 k( 61) = ( 0.4000000 0.2499418 0.1258075), wk = 0.0066667 k( 62) = ( 0.4000000 0.2499418 0.4403262), wk = 0.0066667 k( 63) = ( 0.4000000 -0.6401490 0.0000000), wk = 0.0133333 k( 64) = ( 0.4000000 -0.6401490 0.3145187), wk = 0.0133333 k( 65) = ( 0.4000000 -0.6401490 0.6290374), wk = 0.0133333 k( 66) = ( 0.4000000 -0.6401490 -0.9435561), wk = 0.0133333 k( 67) = ( 0.4000000 -0.4176263 0.1887112), wk = 0.0066667 k( 68) = ( 0.4000000 -0.4176263 0.5032299), wk = 0.0066667 k( 69) = ( 0.4000000 -0.4176263 0.8177486), wk = 0.0066667 k( 70) = ( 0.4000000 -0.4176263 -0.7548449), wk = 0.0066667 k( 71) = ( 0.4000000 -0.4176263 -0.4403262), wk = 0.0066667 k( 72) = ( 0.4000000 -0.4176263 -0.1258075), wk = 0.0066667 k( 73) = ( 0.0000000 -0.2225227 0.1887112), wk = 0.0066667 k( 74) = ( 0.0000000 -0.2225227 0.5032299), wk = 0.0066667 k( 75) = ( 0.0000000 -0.2225227 0.8177486), wk = 0.0066667 k( 76) = ( 0.0000000 -0.2225227 -0.7548449), wk = 0.0066667 k( 77) = ( 0.0000000 -0.2225227 -0.4403262), wk = 0.0066667 k( 78) = ( 0.0000000 -0.2225227 -0.1258075), wk = 0.0066667 k( 79) = ( 0.0000000 -0.4450454 0.3774224), wk = 0.0066667 k( 80) = ( 0.0000000 -0.4450454 0.6919411), wk = 0.0066667 k( 81) = ( 0.0000000 -0.4450454 1.0064598), wk = 0.0066667 k( 82) = ( 0.0000000 -0.4450454 -0.5661337), wk = 0.0066667 k( 83) = ( 0.0000000 -0.4450454 -0.2516150), wk = 0.0066667 k( 84) = ( 0.0000000 -0.4450454 0.0629037), wk = 0.0066667 k( 85) = ( -0.2000000 0.0975518 0.1887112), wk = 0.0066667 k( 86) = ( -0.2000000 0.0975518 0.5032299), wk = 0.0066667 k( 87) = ( -0.2000000 0.0975518 0.8177486), wk = 0.0066667 k( 88) = ( -0.2000000 0.0975518 -0.7548449), wk = 0.0066667 k( 89) = ( -0.2000000 0.0975518 -0.4403262), wk = 0.0066667 k( 90) = ( -0.2000000 0.0975518 -0.1258075), wk = 0.0066667 k( 91) = ( -0.2000000 -0.1249709 0.3774224), wk = 0.0066667 k( 92) = ( -0.2000000 -0.1249709 0.6919411), wk = 0.0066667 k( 93) = ( -0.2000000 -0.1249709 1.0064598), wk = 0.0066667 k( 94) = ( -0.2000000 -0.1249709 -0.5661337), wk = 0.0066667 k( 95) = ( -0.2000000 -0.1249709 -0.2516150), wk = 0.0066667 k( 96) = ( -0.2000000 -0.1249709 0.0629037), wk = 0.0066667 k( 97) = ( -0.2000000 -0.3474936 0.5661337), wk = 0.0066667 k( 98) = ( -0.2000000 -0.3474936 0.8806524), wk = 0.0066667 k( 99) = ( -0.2000000 -0.3474936 1.1951711), wk = 0.0066667 k( 100) = ( -0.2000000 -0.3474936 -0.3774224), wk = 0.0066667 k( 101) = ( -0.2000000 -0.3474936 -0.0629037), wk = 0.0066667 k( 102) = ( -0.2000000 -0.3474936 0.2516150), wk = 0.0066667 k( 103) = ( -0.2000000 0.5425972 -0.1887112), wk = 0.0066667 k( 104) = ( -0.2000000 0.5425972 0.1258075), wk = 0.0066667 k( 105) = ( -0.2000000 0.5425972 0.4403262), wk = 0.0066667 k( 106) = ( -0.2000000 0.5425972 -1.1322673), wk = 0.0066667 k( 107) = ( -0.2000000 0.5425972 -0.8177486), wk = 0.0066667 k( 108) = ( -0.2000000 0.5425972 -0.5032299), wk = 0.0066667 k( 109) = ( -0.2000000 0.3200745 0.3145187), wk = 0.0133333 k( 110) = ( -0.2000000 0.3200745 0.6290374), wk = 0.0133333 k( 111) = ( -0.4000000 0.1951036 0.3774224), wk = 0.0066667 k( 112) = ( -0.4000000 0.1951036 0.6919411), wk = 0.0066667 k( 113) = ( -0.4000000 0.1951036 1.0064598), wk = 0.0066667 k( 114) = ( -0.4000000 0.1951036 -0.5661337), wk = 0.0066667 k( 115) = ( -0.4000000 0.1951036 -0.2516150), wk = 0.0066667 k( 116) = ( -0.4000000 0.1951036 0.0629037), wk = 0.0066667 k( 117) = ( -0.4000000 -0.0274191 0.5661337), wk = 0.0066667 k( 118) = ( -0.4000000 -0.0274191 0.8806524), wk = 0.0066667 k( 119) = ( -0.4000000 -0.0274191 1.1951711), wk = 0.0066667 k( 120) = ( -0.4000000 -0.0274191 -0.3774224), wk = 0.0066667 k( 121) = ( -0.4000000 -0.0274191 -0.0629037), wk = 0.0066667 k( 122) = ( -0.4000000 -0.0274191 0.2516150), wk = 0.0066667 k( 123) = ( -0.4000000 -0.2499418 0.7548449), wk = 0.0066667 k( 124) = ( -0.4000000 -0.2499418 1.0693636), wk = 0.0066667 k( 125) = ( -0.4000000 -0.2499418 1.3838823), wk = 0.0066667 k( 126) = ( -0.4000000 -0.2499418 -0.1887112), wk = 0.0066667 k( 127) = ( -0.4000000 -0.2499418 0.1258075), wk = 0.0066667 k( 128) = ( -0.4000000 -0.2499418 0.4403262), wk = 0.0066667 k( 129) = ( -0.4000000 0.6401490 0.3145187), wk = 0.0133333 k( 130) = ( -0.4000000 0.6401490 0.6290374), wk = 0.0133333 k( 131) = ( -0.4000000 0.4176263 0.1887112), wk = 0.0066667 k( 132) = ( -0.4000000 0.4176263 0.5032299), wk = 0.0066667 k( 133) = ( -0.4000000 0.4176263 0.8177486), wk = 0.0066667 k( 134) = ( -0.4000000 0.4176263 -0.7548449), wk = 0.0066667 k( 135) = ( -0.4000000 0.4176263 -0.4403262), wk = 0.0066667 k( 136) = ( -0.4000000 0.4176263 -0.1258075), wk = 0.0066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0066667 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0066667 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0066667 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0066667 k( 9) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0066667 k( 10) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0066667 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0066667 k( 12) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0066667 k( 13) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0066667 k( 14) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0066667 k( 15) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0066667 k( 16) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0066667 k( 17) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0066667 k( 18) = ( 0.2000000 -0.0000000 0.1666667), wk = 0.0066667 k( 19) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0066667 k( 20) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0066667 k( 21) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0066667 k( 22) = ( 0.2000000 -0.0000000 -0.1666667), wk = 0.0066667 k( 23) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0066667 k( 24) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0066667 k( 25) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0066667 k( 26) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0066667 k( 27) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0066667 k( 28) = ( 0.2000000 0.2000000 -0.1666667), wk = 0.0066667 k( 29) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0066667 k( 30) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0066667 k( 31) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0066667 k( 32) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0066667 k( 33) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0066667 k( 34) = ( 0.2000000 0.4000000 -0.1666667), wk = 0.0066667 k( 35) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0066667 k( 36) = ( 0.2000000 -0.4000000 0.1666667), wk = 0.0066667 k( 37) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0066667 k( 38) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0066667 k( 39) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0066667 k( 40) = ( 0.2000000 -0.4000000 -0.1666667), wk = 0.0066667 k( 41) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2000000 0.1666667), wk = 0.0133333 k( 43) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0133333 k( 44) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 45) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0066667 k( 46) = ( 0.4000000 -0.0000000 0.1666667), wk = 0.0066667 k( 47) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0066667 k( 48) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0066667 k( 49) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0066667 k( 50) = ( 0.4000000 -0.0000000 -0.1666667), wk = 0.0066667 k( 51) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0066667 k( 52) = ( 0.4000000 0.2000000 0.1666667), wk = 0.0066667 k( 53) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0066667 k( 54) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0066667 k( 55) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0066667 k( 56) = ( 0.4000000 0.2000000 -0.1666667), wk = 0.0066667 k( 57) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0066667 k( 58) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0066667 k( 59) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0066667 k( 60) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0066667 k( 61) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0066667 k( 62) = ( 0.4000000 0.4000000 -0.1666667), wk = 0.0066667 k( 63) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0133333 k( 64) = ( 0.4000000 -0.4000000 0.1666667), wk = 0.0133333 k( 65) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0133333 k( 66) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 67) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0066667 k( 68) = ( 0.4000000 -0.2000000 0.1666667), wk = 0.0066667 k( 69) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0066667 k( 70) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0066667 k( 71) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0066667 k( 72) = ( 0.4000000 -0.2000000 -0.1666667), wk = 0.0066667 k( 73) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0066667 k( 74) = ( 0.0000000 -0.2000000 0.3666667), wk = 0.0066667 k( 75) = ( 0.0000000 -0.2000000 0.5333333), wk = 0.0066667 k( 76) = ( 0.0000000 -0.2000000 -0.3000000), wk = 0.0066667 k( 77) = ( 0.0000000 -0.2000000 -0.1333333), wk = 0.0066667 k( 78) = ( 0.0000000 -0.2000000 0.0333333), wk = 0.0066667 k( 79) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0066667 k( 80) = ( 0.0000000 -0.4000000 0.5666667), wk = 0.0066667 k( 81) = ( 0.0000000 -0.4000000 0.7333333), wk = 0.0066667 k( 82) = ( 0.0000000 -0.4000000 -0.1000000), wk = 0.0066667 k( 83) = ( 0.0000000 -0.4000000 0.0666667), wk = 0.0066667 k( 84) = ( 0.0000000 -0.4000000 0.2333333), wk = 0.0066667 k( 85) = ( -0.2000000 0.0000000 0.2000000), wk = 0.0066667 k( 86) = ( -0.2000000 0.0000000 0.3666667), wk = 0.0066667 k( 87) = ( -0.2000000 0.0000000 0.5333333), wk = 0.0066667 k( 88) = ( -0.2000000 0.0000000 -0.3000000), wk = 0.0066667 k( 89) = ( -0.2000000 0.0000000 -0.1333333), wk = 0.0066667 k( 90) = ( -0.2000000 0.0000000 0.0333333), wk = 0.0066667 k( 91) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0066667 k( 92) = ( -0.2000000 -0.2000000 0.5666667), wk = 0.0066667 k( 93) = ( -0.2000000 -0.2000000 0.7333333), wk = 0.0066667 k( 94) = ( -0.2000000 -0.2000000 -0.1000000), wk = 0.0066667 k( 95) = ( -0.2000000 -0.2000000 0.0666667), wk = 0.0066667 k( 96) = ( -0.2000000 -0.2000000 0.2333333), wk = 0.0066667 k( 97) = ( -0.2000000 -0.4000000 0.6000000), wk = 0.0066667 k( 98) = ( -0.2000000 -0.4000000 0.7666667), wk = 0.0066667 k( 99) = ( -0.2000000 -0.4000000 0.9333333), wk = 0.0066667 k( 100) = ( -0.2000000 -0.4000000 0.1000000), wk = 0.0066667 k( 101) = ( -0.2000000 -0.4000000 0.2666667), wk = 0.0066667 k( 102) = ( -0.2000000 -0.4000000 0.4333333), wk = 0.0066667 k( 103) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0066667 k( 104) = ( -0.2000000 0.4000000 -0.0333333), wk = 0.0066667 k( 105) = ( -0.2000000 0.4000000 0.1333333), wk = 0.0066667 k( 106) = ( -0.2000000 0.4000000 -0.7000000), wk = 0.0066667 k( 107) = ( -0.2000000 0.4000000 -0.5333333), wk = 0.0066667 k( 108) = ( -0.2000000 0.4000000 -0.3666667), wk = 0.0066667 k( 109) = ( -0.2000000 0.2000000 0.1666667), wk = 0.0133333 k( 110) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0133333 k( 111) = ( -0.4000000 0.0000000 0.4000000), wk = 0.0066667 k( 112) = ( -0.4000000 0.0000000 0.5666667), wk = 0.0066667 k( 113) = ( -0.4000000 0.0000000 0.7333333), wk = 0.0066667 k( 114) = ( -0.4000000 0.0000000 -0.1000000), wk = 0.0066667 k( 115) = ( -0.4000000 0.0000000 0.0666667), wk = 0.0066667 k( 116) = ( -0.4000000 0.0000000 0.2333333), wk = 0.0066667 k( 117) = ( -0.4000000 -0.2000000 0.6000000), wk = 0.0066667 k( 118) = ( -0.4000000 -0.2000000 0.7666667), wk = 0.0066667 k( 119) = ( -0.4000000 -0.2000000 0.9333333), wk = 0.0066667 k( 120) = ( -0.4000000 -0.2000000 0.1000000), wk = 0.0066667 k( 121) = ( -0.4000000 -0.2000000 0.2666667), wk = 0.0066667 k( 122) = ( -0.4000000 -0.2000000 0.4333333), wk = 0.0066667 k( 123) = ( -0.4000000 -0.4000000 0.8000000), wk = 0.0066667 k( 124) = ( -0.4000000 -0.4000000 0.9666667), wk = 0.0066667 k( 125) = ( -0.4000000 -0.4000000 1.1333333), wk = 0.0066667 k( 126) = ( -0.4000000 -0.4000000 0.3000000), wk = 0.0066667 k( 127) = ( -0.4000000 -0.4000000 0.4666667), wk = 0.0066667 k( 128) = ( -0.4000000 -0.4000000 0.6333333), wk = 0.0066667 k( 129) = ( -0.4000000 0.4000000 0.1666667), wk = 0.0133333 k( 130) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0133333 k( 131) = ( -0.4000000 0.2000000 0.2000000), wk = 0.0066667 k( 132) = ( -0.4000000 0.2000000 0.3666667), wk = 0.0066667 k( 133) = ( -0.4000000 0.2000000 0.5333333), wk = 0.0066667 k( 134) = ( -0.4000000 0.2000000 -0.3000000), wk = 0.0066667 k( 135) = ( -0.4000000 0.2000000 -0.1333333), wk = 0.0066667 k( 136) = ( -0.4000000 0.2000000 0.0333333), wk = 0.0066667 Dense grid: 150915 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 64313 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 468, 58) NL pseudopotentials 0.56 Mb ( 234, 156) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.03 Mb ( 4192) G-vector shells 0.01 Mb ( 1903) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.66 Mb ( 468, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.28 Mb ( 156, 2, 58) Arrays for rho mixing 2.97 Mb ( 24300, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 47.98901, renormalised to 48.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 17.1 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 total cpu time spent up to now is 66.5 secs total energy = -193.77693232 Ry Harris-Foulkes estimate = -195.43652225 Ry estimated scf accuracy < 2.70725094 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-03, avg # of iterations = 3.2 total cpu time spent up to now is 100.0 secs total energy = -194.34697772 Ry Harris-Foulkes estimate = -194.63653550 Ry estimated scf accuracy < 0.51098421 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 8.3 total cpu time spent up to now is 148.7 secs total energy = -194.48084397 Ry Harris-Foulkes estimate = -194.48361869 Ry estimated scf accuracy < 0.01135199 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 2.36E-05, avg # of iterations = 10.9 total cpu time spent up to now is 209.7 secs total energy = -194.48652859 Ry Harris-Foulkes estimate = -194.48690441 Ry estimated scf accuracy < 0.00085670 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.78E-06, avg # of iterations = 13.7 total cpu time spent up to now is 270.3 secs total energy = -194.48665894 Ry Harris-Foulkes estimate = -194.48664421 Ry estimated scf accuracy < 0.00003431 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-08, avg # of iterations = 2.9 total cpu time spent up to now is 304.5 secs total energy = -194.48666399 Ry Harris-Foulkes estimate = -194.48666609 Ry estimated scf accuracy < 0.00000497 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.7 total cpu time spent up to now is 338.0 secs total energy = -194.48666482 Ry Harris-Foulkes estimate = -194.48666482 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 4.1 total cpu time spent up to now is 379.5 secs total energy = -194.48666488 Ry Harris-Foulkes estimate = -194.48666488 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-11, avg # of iterations = 2.7 total cpu time spent up to now is 412.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8015 PWs) bands (ev): -39.9200 -39.9200 -39.9182 -39.9182 -21.2156 -21.2156 -21.2046 -21.2046 -20.8535 -20.8535 -20.8467 -20.8467 -20.8254 -20.8254 -20.8055 -20.8055 -8.6321 -8.6321 -7.7823 -7.7823 -7.7653 -7.7653 -7.6230 -7.6230 -3.5655 -3.5655 -3.4507 -3.4507 -3.4425 -3.4425 -3.0781 -3.0781 -2.9409 -2.9409 -2.9285 -2.9285 -2.2717 -2.2717 -2.2386 -2.2386 -2.2383 -2.2383 -1.9049 -1.9049 -1.9014 -1.9014 -1.8723 -1.8723 3.8381 3.8381 3.8424 3.8424 4.0185 4.0185 4.7628 4.7628 5.0208 5.0209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3145 ( 8025 PWs) bands (ev): -39.9199 -39.9199 -39.9183 -39.9183 -21.2155 -21.2154 -21.2059 -21.2057 -20.8541 -20.8541 -20.8483 -20.8483 -20.8238 -20.8236 -20.8067 -20.8065 -8.5046 -8.5046 -7.7667 -7.7667 -7.7291 -7.7291 -7.6465 -7.6464 -3.6487 -3.6462 -3.5425 -3.5423 -3.4836 -3.4825 -3.2442 -3.2436 -3.0162 -3.0161 -2.7491 -2.7481 -2.4295 -2.4290 -2.2957 -2.2956 -2.2394 -2.2391 -2.0746 -2.0739 -1.9471 -1.9467 -1.8471 -1.8466 3.9763 3.9765 4.0052 4.0057 4.2741 4.2743 4.8101 4.8109 5.0768 5.0785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6290 ( 8027 PWs) bands (ev): -39.9196 -39.9196 -39.9187 -39.9187 -21.2145 -21.2142 -21.2091 -21.2088 -20.8548 -20.8548 -20.8518 -20.8518 -20.8198 -20.8195 -20.8101 -20.8098 -8.1751 -8.1750 -7.7629 -7.7628 -7.6967 -7.6965 -7.6687 -7.6686 -4.0541 -4.0538 -3.8024 -3.8023 -3.3474 -3.3463 -3.1503 -3.1502 -3.0817 -3.0815 -2.9184 -2.9170 -2.9045 -2.9043 -2.4081 -2.4078 -2.2433 -2.2432 -2.1649 -2.1647 -1.9362 -1.9358 -1.7875 -1.7874 4.4234 4.4236 4.4648 4.4650 4.8194 4.8200 4.9257 4.9260 5.1846 5.1861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.9436 ( 8032 PWs) bands (ev): -39.9191 -39.9191 -39.9191 -39.9191 -21.2123 -21.2123 -21.2120 -21.2120 -20.8543 -20.8543 -20.8543 -20.8543 -20.8148 -20.8148 -20.8145 -20.8145 -7.8173 -7.8173 -7.8173 -7.8173 -7.7404 -7.7404 -7.7404 -7.7404 -4.0957 -4.0957 -4.0956 -4.0956 -3.2642 -3.2642 -3.2636 -3.2636 -3.0934 -3.0934 -3.0933 -3.0933 -2.7371 -2.7371 -2.7371 -2.7371 -2.1995 -2.1995 -2.1994 -2.1994 -1.8146 -1.8146 -1.8145 -1.8145 4.8865 4.8865 4.8867 4.8867 5.0191 5.0191 5.0192 5.0192 5.2980 5.2983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2225 0.1887 ( 8009 PWs) bands (ev): -39.9199 -39.9199 -39.9183 -39.9183 -21.2153 -21.2152 -21.2057 -21.2056 -20.8538 -20.8538 -20.8480 -20.8480 -20.8238 -20.8236 -20.8067 -20.8066 -8.5254 -8.5254 -7.7922 -7.7922 -7.7459 -7.7459 -7.6443 -7.6443 -3.5682 -3.5672 -3.5170 -3.5152 -3.4667 -3.4646 -3.2627 -3.2594 -2.9339 -2.9314 -2.7566 -2.7564 -2.3961 -2.3957 -2.2869 -2.2867 -2.2363 -2.2361 -2.0666 -2.0655 -1.9659 -1.9644 -1.8517 -1.8507 3.7880 3.7882 4.0480 4.0487 4.1971 4.1974 4.7825 4.7844 5.0920 5.0955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2225 0.5032 ( 8038 PWs) bands (ev): -39.9197 -39.9197 -39.9186 -39.9186 -21.2147 -21.2145 -21.2080 -21.2078 -20.8545 -20.8544 -20.8505 -20.8505 -20.8211 -20.8208 -20.8091 -20.8089 -8.2889 -8.2889 -7.8080 -7.8080 -7.6964 -7.6964 -7.6750 -7.6750 -3.8765 -3.8759 -3.6602 -3.6600 -3.3814 -3.3788 -3.1756 -3.1744 -3.0475 -3.0445 -2.8422 -2.8420 -2.7171 -2.7166 -2.3792 -2.3790 -2.2593 -2.2590 -2.0920 -2.0916 -1.9833 -1.9827 -1.8581 -1.8578 3.9167 3.9170 4.5318 4.5330 4.6142 4.6152 4.8931 4.8948 5.1594 5.1616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2225 0.8177 ( 8039 PWs) bands (ev): -39.9193 -39.9193 -39.9189 -39.9189 -21.2132 -21.2129 -21.2109 -21.2106 -20.8548 -20.8547 -20.8529 -20.8528 -20.8170 -20.8167 -20.8127 -20.8125 -7.9685 -7.9685 -7.8176 -7.8176 -7.7334 -7.7332 -7.7131 -7.7129 -4.0470 -4.0468 -3.9025 -3.9024 -3.3090 -3.3077 -3.2402 -3.2394 -3.0688 -3.0682 -3.0121 -3.0117 -2.8238 -2.8230 -2.5934 -2.5930 -2.2567 -2.2566 -2.1288 -2.1287 -1.8769 -1.8767 -1.8216 -1.8214 4.3601 4.3605 4.7812 4.7822 4.9243 4.9255 5.1320 5.1343 5.1574 5.1604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2225-0.7548 ( 8043 PWs) bands (ev): -39.9194 -39.9194 -39.9188 -39.9188 -21.2135 -21.2133 -21.2103 -21.2101 -20.8548 -20.8547 -20.8526 -20.8525 -20.8178 -20.8175 -20.8120 -20.8117 -8.0267 -8.0267 -7.8174 -7.8174 -7.7271 -7.7269 -7.6931 -7.6930 -4.0388 -4.0386 -3.8556 -3.8556 -3.3197 -3.3180 -3.2166 -3.2157 -3.0463 -3.0454 -2.9960 -2.9953 -2.8623 -2.8613 -2.5406 -2.5403 -2.2549 -2.2547 -2.1246 -2.1245 -1.8992 -1.8989 -1.8241 -1.8239 4.2515 4.2518 4.8224 4.8248 4.8880 4.8907 5.0692 5.0709 5.1608 5.1636 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2225-0.4403 ( 8032 PWs) bands (ev): -39.9197 -39.9197 -39.9185 -39.9185 -21.2149 -21.2147 -21.2074 -21.2072 -20.8543 -20.8543 -20.8499 -20.8499 -20.8217 -20.8215 -20.8085 -20.8083 -8.3491 -8.3491 -7.8046 -7.8046 -7.6967 -7.6967 -7.6752 -7.6751 -3.8116 -3.8108 -3.6194 -3.6192 -3.4039 -3.4014 -3.2005 -3.1990 -3.0248 -3.0218 -2.7979 -2.7975 -2.6435 -2.6431 -2.3504 -2.3502 -2.2636 -2.2633 -2.0855 -2.0849 -1.9947 -1.9940 -1.8611 -1.8607 3.8649 3.8652 4.4416 4.4431 4.4965 4.4977 4.8664 4.8682 5.1500 5.1516 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2225-0.1258 ( 8008 PWs) bands (ev): -39.9199 -39.9199 -39.9183 -39.9183 -21.2154 -21.2152 -21.2055 -21.2054 -20.8537 -20.8537 -20.8477 -20.8477 -20.8241 -20.8240 -20.8065 -20.8064 -8.5490 -8.5490 -7.7898 -7.7898 -7.7556 -7.7556 -7.6391 -7.6390 -3.5447 -3.5422 -3.5081 -3.5051 -3.4677 -3.4637 -3.2448 -3.2417 -2.9348 -2.9327 -2.7669 -2.7666 -2.3624 -2.3620 -2.2771 -2.2769 -2.2377 -2.2376 -2.0469 -2.0458 -1.9515 -1.9500 -1.8533 -1.8522 3.7996 3.7998 3.9722 3.9727 4.1574 4.1577 4.7719 4.7736 5.0792 5.0826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4450 0.3774 ( 8025 PWs) bands (ev): -39.9196 -39.9196 -39.9186 -39.9186 -21.2142 -21.2141 -21.2080 -21.2079 -20.8540 -20.8540 -20.8502 -20.8502 -20.8207 -20.8205 -20.8094 -20.8093 -8.2838 -8.2838 -7.8848 -7.8848 -7.7006 -7.7006 -7.6850 -7.6850 -3.7640 -3.7630 -3.6057 -3.6053 -3.3246 -3.3202 -3.2278 -3.2239 -2.9666 -2.9629 -2.8709 -2.8700 -2.5480 -2.5476 -2.4373 -2.4369 -2.2319 -2.2317 -2.1351 -2.1345 -2.0413 -2.0407 -1.8825 -1.8823 3.7150 3.7151 4.4205 4.4212 4.6501 4.6507 4.9232 4.9250 5.1499 5.1524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4450 0.6919 ( 8044 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2137 -21.2136 -21.2092 -21.2091 -20.8543 -20.8542 -20.8512 -20.8512 -20.8191 -20.8189 -20.8108 -20.8108 -8.1542 -8.1542 -7.8921 -7.8921 -7.7207 -7.7206 -7.6831 -7.6831 -3.8645 -3.8640 -3.6757 -3.6755 -3.2811 -3.2783 -3.2181 -3.2156 -3.0293 -3.0269 -2.9332 -2.9322 -2.7058 -2.7057 -2.5299 -2.5296 -2.2318 -2.2315 -2.0601 -2.0599 -1.9582 -1.9579 -1.9244 -1.9240 3.8592 3.8594 4.5815 4.5817 4.6987 4.6994 5.0160 5.0170 5.1728 5.1762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4450 1.0065 ( 8051 PWs) bands (ev): -39.9194 -39.9194 -39.9188 -39.9188 -21.2135 -21.2133 -21.2096 -21.2095 -20.8544 -20.8544 -20.8515 -20.8514 -20.8185 -20.8183 -20.8114 -20.8113 -8.1391 -8.1391 -7.8200 -7.8200 -7.7518 -7.7517 -7.7019 -7.7018 -3.8925 -3.8922 -3.7075 -3.7070 -3.2872 -3.2861 -3.2009 -3.1999 -3.1052 -3.1041 -2.8988 -2.8986 -2.7422 -2.7420 -2.5744 -2.5741 -2.2778 -2.2775 -2.0030 -2.0029 -1.9273 -1.9272 -1.9072 -1.9070 4.1048 4.1052 4.3361 4.3365 4.6957 4.6959 4.9583 4.9594 5.2361 5.2378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4450-0.5661 ( 8045 PWs) bands (ev): -39.9196 -39.9196 -39.9187 -39.9187 -21.2139 -21.2138 -21.2087 -21.2086 -20.8542 -20.8541 -20.8509 -20.8509 -20.8197 -20.8196 -20.8103 -20.8102 -8.1927 -8.1927 -7.9117 -7.9117 -7.7061 -7.7060 -7.6805 -7.6804 -3.8283 -3.8281 -3.6476 -3.6476 -3.2998 -3.2966 -3.1830 -3.1807 -3.0261 -3.0247 -2.9273 -2.9267 -2.6317 -2.6313 -2.4911 -2.4908 -2.1994 -2.1990 -2.1259 -2.1256 -2.0017 -2.0014 -1.9128 -1.9126 3.7621 3.7623 4.5044 4.5047 4.8606 4.8615 5.0125 5.0136 5.0967 5.0989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4450-0.2516 ( 8027 PWs) bands (ev): -39.9197 -39.9197 -39.9186 -39.9186 -21.2144 -21.2143 -21.2076 -21.2075 -20.8540 -20.8539 -20.8498 -20.8498 -20.8212 -20.8210 -20.8090 -20.8089 -8.3392 -8.3392 -7.8509 -7.8509 -7.7226 -7.7225 -7.6746 -7.6745 -3.7273 -3.7261 -3.5853 -3.5848 -3.3386 -3.3362 -3.2583 -3.2555 -2.9496 -2.9464 -2.8091 -2.8086 -2.5439 -2.5435 -2.4409 -2.4407 -2.2279 -2.2275 -2.1127 -2.1120 -2.0265 -2.0259 -1.8677 -1.8675 3.7457 3.7459 4.3770 4.3801 4.4091 4.4116 4.8722 4.8740 5.1682 5.1716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4450 0.0629 ( 8020 PWs) bands (ev): -39.9197 -39.9197 -39.9185 -39.9185 -21.2145 -21.2144 -21.2073 -21.2071 -20.8539 -20.8539 -20.8494 -20.8494 -20.8216 -20.8214 -20.8087 -20.8086 -8.3860 -8.3860 -7.8045 -7.8045 -7.7567 -7.7566 -7.6663 -7.6663 -3.6965 -3.6955 -3.5809 -3.5804 -3.3649 -3.3641 -3.2183 -3.2167 -3.0092 -3.0078 -2.7225 -2.7218 -2.5706 -2.5702 -2.4377 -2.4376 -2.2556 -2.2555 -2.0514 -2.0509 -1.9790 -1.9786 -1.8705 -1.8702 3.8865 3.8869 4.0589 4.0595 4.3838 4.3839 4.8208 4.8221 5.1819 5.1850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0976 0.1887 ( 8009 PWs) bands (ev): -39.9199 -39.9199 -39.9183 -39.9183 -21.2153 -21.2152 -21.2057 -21.2056 -20.8538 -20.8538 -20.8480 -20.8480 -20.8238 -20.8236 -20.8067 -20.8066 -8.5254 -8.5254 -7.7921 -7.7920 -7.7460 -7.7460 -7.6443 -7.6443 -3.5682 -3.5672 -3.5170 -3.5152 -3.4667 -3.4646 -3.2627 -3.2594 -2.9338 -2.9313 -2.7566 -2.7565 -2.3961 -2.3957 -2.2869 -2.2867 -2.2363 -2.2361 -2.0666 -2.0655 -1.9659 -1.9644 -1.8517 -1.8507 3.7880 3.7882 4.0480 4.0486 4.1971 4.1974 4.7825 4.7844 5.0922 5.0957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0976 0.5032 ( 8038 PWs) bands (ev): -39.9197 -39.9197 -39.9186 -39.9186 -21.2147 -21.2145 -21.2080 -21.2078 -20.8545 -20.8544 -20.8505 -20.8505 -20.8211 -20.8208 -20.8091 -20.8089 -8.2889 -8.2888 -7.8080 -7.8080 -7.6965 -7.6964 -7.6751 -7.6750 -3.8765 -3.8759 -3.6602 -3.6600 -3.3814 -3.3788 -3.1755 -3.1744 -3.0475 -3.0445 -2.8422 -2.8420 -2.7171 -2.7166 -2.3792 -2.3790 -2.2594 -2.2591 -2.0920 -2.0916 -1.9833 -1.9827 -1.8581 -1.8578 3.9167 3.9170 4.5318 4.5330 4.6142 4.6152 4.8931 4.8948 5.1594 5.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0976 0.8177 ( 8039 PWs) bands (ev): -39.9193 -39.9193 -39.9189 -39.9189 -21.2131 -21.2129 -21.2109 -21.2106 -20.8548 -20.8547 -20.8529 -20.8528 -20.8170 -20.8167 -20.8127 -20.8125 -7.9684 -7.9684 -7.8177 -7.8176 -7.7335 -7.7333 -7.7130 -7.7128 -4.0470 -4.0468 -3.9025 -3.9024 -3.3090 -3.3077 -3.2402 -3.2393 -3.0688 -3.0682 -3.0121 -3.0116 -2.8238 -2.8230 -2.5934 -2.5930 -2.2568 -2.2566 -2.1288 -2.1287 -1.8769 -1.8767 -1.8216 -1.8214 4.3601 4.3605 4.7812 4.7822 4.9243 4.9255 5.1320 5.1342 5.1572 5.1601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0976-0.7548 ( 8043 PWs) bands (ev): -39.9194 -39.9194 -39.9188 -39.9188 -21.2135 -21.2133 -21.2103 -21.2101 -20.8548 -20.8547 -20.8526 -20.8525 -20.8178 -20.8175 -20.8120 -20.8118 -8.0268 -8.0267 -7.8174 -7.8173 -7.7270 -7.7269 -7.6931 -7.6930 -4.0388 -4.0386 -3.8556 -3.8556 -3.3196 -3.3180 -3.2166 -3.2157 -3.0463 -3.0455 -2.9960 -2.9954 -2.8623 -2.8613 -2.5407 -2.5403 -2.2549 -2.2547 -2.1246 -2.1245 -1.8992 -1.8989 -1.8241 -1.8239 4.2514 4.2518 4.8224 4.8248 4.8880 4.8907 5.0692 5.0709 5.1608 5.1636 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0976-0.4403 ( 8032 PWs) bands (ev): -39.9197 -39.9197 -39.9185 -39.9185 -21.2149 -21.2147 -21.2074 -21.2072 -20.8543 -20.8543 -20.8499 -20.8499 -20.8217 -20.8215 -20.8085 -20.8083 -8.3492 -8.3492 -7.8047 -7.8047 -7.6967 -7.6966 -7.6752 -7.6751 -3.8115 -3.8107 -3.6194 -3.6192 -3.4039 -3.4014 -3.2005 -3.1990 -3.0249 -3.0219 -2.7979 -2.7975 -2.6435 -2.6431 -2.3504 -2.3502 -2.2636 -2.2633 -2.0855 -2.0849 -1.9947 -1.9940 -1.8612 -1.8607 3.8649 3.8651 4.4416 4.4431 4.4965 4.4977 4.8664 4.8682 5.1496 5.1515 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0976-0.1258 ( 8008 PWs) bands (ev): -39.9199 -39.9199 -39.9183 -39.9183 -21.2154 -21.2152 -21.2055 -21.2054 -20.8537 -20.8537 -20.8477 -20.8477 -20.8241 -20.8240 -20.8065 -20.8064 -8.5490 -8.5490 -7.7899 -7.7899 -7.7555 -7.7555 -7.6391 -7.6390 -3.5446 -3.5422 -3.5081 -3.5051 -3.4677 -3.4637 -3.2448 -3.2417 -2.9349 -2.9328 -2.7669 -2.7666 -2.3624 -2.3620 -2.2771 -2.2769 -2.2378 -2.2376 -2.0469 -2.0458 -1.9515 -1.9500 -1.8533 -1.8522 3.7996 3.7998 3.9722 3.9728 4.1574 4.1577 4.7719 4.7736 5.0793 5.0833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1250 0.3774 ( 8024 PWs) bands (ev): -39.9197 -39.9197 -39.9185 -39.9185 -21.2145 -21.2144 -21.2073 -21.2071 -20.8539 -20.8538 -20.8494 -20.8494 -20.8216 -20.8214 -20.8087 -20.8086 -8.3893 -8.3893 -7.7985 -7.7985 -7.7617 -7.7617 -7.6658 -7.6657 -3.6943 -3.6933 -3.5814 -3.5810 -3.3673 -3.3666 -3.2094 -3.2090 -3.0182 -3.0182 -2.7149 -2.7143 -2.5735 -2.5731 -2.4364 -2.4364 -2.2595 -2.2594 -2.0462 -2.0457 -1.9729 -1.9726 -1.8724 -1.8722 3.9399 3.9403 3.9920 3.9924 4.3835 4.3835 4.8168 4.8181 5.1852 5.1880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1250 0.6919 ( 8048 PWs) bands (ev): -39.9194 -39.9194 -39.9188 -39.9188 -21.2138 -21.2135 -21.2101 -21.2099 -20.8551 -20.8551 -20.8522 -20.8522 -20.8183 -20.8180 -20.8116 -20.8114 -8.0574 -8.0574 -7.7613 -7.7613 -7.7403 -7.7403 -7.6928 -7.6928 -4.0684 -4.0683 -3.8517 -3.8515 -3.3083 -3.3080 -3.2168 -3.2167 -3.0937 -3.0935 -3.0026 -3.0026 -2.8357 -2.8353 -2.5579 -2.5579 -2.2581 -2.2579 -2.0569 -2.0566 -1.8883 -1.8883 -1.8590 -1.8589 4.4899 4.4901 4.5604 4.5606 4.8374 4.8381 4.9875 4.9876 5.3069 5.3092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1250 1.0065 ( 8046 PWs) bands (ev): -39.9192 -39.9192 -39.9190 -39.9190 -21.2127 -21.2125 -21.2118 -21.2116 -20.8554 -20.8554 -20.8531 -20.8531 -20.8163 -20.8158 -20.8135 -20.8134 -7.8645 -7.8645 -7.7804 -7.7804 -7.7499 -7.7499 -7.7301 -7.7300 -4.1123 -4.1123 -4.0441 -4.0441 -3.2994 -3.2990 -3.2819 -3.2817 -3.0953 -3.0953 -3.0903 -3.0903 -2.7550 -2.7550 -2.6704 -2.6703 -2.2107 -2.2106 -2.1564 -2.1562 -1.8373 -1.8373 -1.8278 -1.8277 4.8472 4.8475 4.8690 4.8691 4.9744 4.9753 4.9985 4.9987 5.2955 5.2968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1250-0.5661 ( 8040 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2142 -21.2140 -21.2089 -21.2087 -20.8547 -20.8547 -20.8512 -20.8512 -20.8197 -20.8195 -20.8103 -20.8101 -8.1991 -8.1991 -7.7634 -7.7634 -7.7439 -7.7439 -7.6857 -7.6856 -3.9472 -3.9468 -3.7203 -3.7200 -3.3204 -3.3204 -3.1452 -3.1450 -3.1384 -3.1383 -2.8694 -2.8692 -2.8066 -2.8060 -2.4999 -2.4999 -2.2665 -2.2663 -2.0080 -2.0076 -1.9313 -1.9312 -1.8909 -1.8906 4.2390 4.2394 4.3158 4.3162 4.6653 4.6656 4.9281 4.9286 5.2695 5.2817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1250-0.2516 ( 8012 PWs) bands (ev): -39.9198 -39.9198 -39.9185 -39.9185 -21.2146 -21.2145 -21.2064 -21.2063 -20.8534 -20.8534 -20.8484 -20.8483 -20.8226 -20.8224 -20.8079 -20.8078 -8.4836 -8.4836 -7.8415 -7.8415 -7.7593 -7.7593 -7.6512 -7.6512 -3.5542 -3.5525 -3.5264 -3.5260 -3.4095 -3.4081 -3.1852 -3.1852 -2.9420 -2.9419 -2.7024 -2.7019 -2.4091 -2.4090 -2.3686 -2.3681 -2.2484 -2.2484 -2.0869 -2.0863 -1.9695 -1.9692 -1.8649 -1.8646 3.8101 3.8103 3.8376 3.8379 4.2222 4.2222 4.7429 4.7441 5.1447 5.1471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1250 0.0629 ( 7996 PWs) bands (ev): -39.9198 -39.9198 -39.9184 -39.9184 -21.2146 -21.2146 -21.2057 -21.2057 -20.8529 -20.8529 -20.8475 -20.8475 -20.8233 -20.8232 -20.8073 -20.8073 -8.5581 -8.5581 -7.8808 -7.8808 -7.7567 -7.7567 -7.6383 -7.6383 -3.4899 -3.4898 -3.4852 -3.4838 -3.4531 -3.4519 -2.9899 -2.9899 -2.8746 -2.8745 -2.8239 -2.8238 -2.3864 -2.3864 -2.2245 -2.2243 -2.2235 -2.2235 -2.0254 -2.0249 -1.9463 -1.9462 -1.9209 -1.9206 3.7183 3.7183 3.7216 3.7216 4.0829 4.0829 4.6671 4.6675 5.1076 5.1097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3475 0.5661 ( 8036 PWs) bands (ev): -39.9195 -39.9195 -39.9188 -39.9188 -21.2136 -21.2134 -21.2094 -21.2092 -20.8543 -20.8543 -20.8514 -20.8513 -20.8188 -20.8186 -20.8111 -20.8110 -8.1451 -8.1451 -7.8702 -7.8702 -7.7289 -7.7288 -7.6892 -7.6891 -3.8776 -3.8772 -3.6888 -3.6885 -3.2760 -3.2730 -3.2286 -3.2261 -3.0499 -3.0479 -2.9175 -2.9169 -2.7308 -2.7305 -2.5471 -2.5468 -2.2507 -2.2504 -2.0331 -2.0329 -1.9390 -1.9385 -1.9251 -1.9245 3.9283 3.9286 4.5744 4.5747 4.6310 4.6312 4.9994 5.0003 5.2030 5.2058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3475 0.8807 ( 8059 PWs) bands (ev): -39.9193 -39.9193 -39.9189 -39.9189 -21.2135 -21.2132 -21.2107 -21.2105 -20.8552 -20.8552 -20.8526 -20.8526 -20.8176 -20.8173 -20.8122 -20.8121 -7.9913 -7.9913 -7.7800 -7.7800 -7.7311 -7.7310 -7.7008 -7.7007 -4.0972 -4.0971 -3.9115 -3.9114 -3.3044 -3.3039 -3.2457 -3.2454 -3.0823 -3.0822 -3.0437 -3.0435 -2.8221 -2.8218 -2.5908 -2.5907 -2.2500 -2.2498 -2.0839 -2.0836 -1.8720 -1.8719 -1.8464 -1.8463 4.5178 4.5181 4.7673 4.7677 4.8940 4.8946 5.0062 5.0067 5.2832 5.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3475 1.1952 ( 8041 PWs) bands (ev): -39.9194 -39.9194 -39.9188 -39.9188 -21.2135 -21.2134 -21.2100 -21.2099 -20.8548 -20.8548 -20.8520 -20.8520 -20.8182 -20.8180 -20.8116 -20.8115 -8.0548 -8.0548 -7.8504 -7.8504 -7.7119 -7.7117 -7.6960 -7.6958 -4.0020 -4.0019 -3.7901 -3.7900 -3.2834 -3.2813 -3.2494 -3.2478 -3.0524 -3.0512 -2.9951 -2.9943 -2.7939 -2.7936 -2.5711 -2.5709 -2.2636 -2.2633 -2.0251 -2.0249 -1.9207 -1.9206 -1.8883 -1.8881 4.1412 4.1415 4.7436 4.7443 4.8064 4.8074 5.0821 5.0832 5.1657 5.1678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3475-0.3774 ( 8022 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2136 -21.2135 -21.2083 -21.2082 -20.8535 -20.8534 -20.8501 -20.8501 -20.8198 -20.8197 -20.8103 -20.8103 -8.2922 -8.2922 -7.8995 -7.8995 -7.7536 -7.7535 -7.6777 -7.6777 -3.6643 -3.6636 -3.5722 -3.5705 -3.3091 -3.3052 -3.2143 -3.2113 -2.9438 -2.9413 -2.7908 -2.7905 -2.6036 -2.6035 -2.4866 -2.4861 -2.2076 -2.2073 -2.1232 -2.1230 -2.0142 -2.0140 -1.8837 -1.8835 3.7068 3.7070 4.1867 4.1872 4.4374 4.4375 4.8273 4.8284 5.1887 5.1902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3475-0.0629 ( 8034 PWs) bands (ev): -39.9196 -39.9196 -39.9186 -39.9186 -21.2135 -21.2134 -21.2073 -21.2073 -20.8526 -20.8526 -20.8488 -20.8487 -20.8208 -20.8207 -20.8098 -20.8097 -8.4336 -8.4336 -7.9603 -7.9602 -7.7483 -7.7483 -7.6651 -7.6651 -3.5382 -3.5359 -3.5109 -3.5075 -3.3201 -3.3195 -3.0507 -3.0485 -2.8565 -2.8548 -2.6626 -2.6622 -2.5450 -2.5450 -2.3385 -2.3378 -2.2054 -2.2053 -2.1479 -2.1475 -2.0018 -2.0016 -1.9062 -1.9061 3.6406 3.6409 3.7227 3.7231 4.2308 4.2308 4.6317 4.6325 5.1835 5.1840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3475 0.2516 ( 8025 PWs) bands (ev): -39.9196 -39.9196 -39.9187 -39.9187 -21.2135 -21.2135 -21.2077 -21.2077 -20.8530 -20.8530 -20.8494 -20.8493 -20.8203 -20.8202 -20.8100 -20.8100 -8.3704 -8.3704 -7.9291 -7.9291 -7.7542 -7.7541 -7.6710 -7.6710 -3.5872 -3.5862 -3.5064 -3.5013 -3.3245 -3.3204 -3.1909 -3.1876 -2.8562 -2.8538 -2.7255 -2.7245 -2.5592 -2.5591 -2.4088 -2.4082 -2.2086 -2.2082 -2.1478 -2.1473 -2.0351 -2.0351 -1.8769 -1.8768 3.6342 3.6343 3.9596 3.9602 4.3274 4.3275 4.7245 4.7255 5.1747 5.1756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5426-0.1887 ( 8040 PWs) bands (ev): -39.9196 -39.9196 -39.9186 -39.9186 -21.2145 -21.2142 -21.2086 -21.2083 -20.8546 -20.8546 -20.8511 -20.8510 -20.8203 -20.8200 -20.8097 -20.8095 -8.2246 -8.2246 -7.8111 -7.8111 -7.7038 -7.7037 -7.6714 -7.6713 -3.9342 -3.9338 -3.7052 -3.7051 -3.3612 -3.3587 -3.1634 -3.1626 -3.0535 -3.0510 -2.8940 -2.8937 -2.7833 -2.7827 -2.4122 -2.4119 -2.2552 -2.2550 -2.1012 -2.1009 -1.9661 -1.9656 -1.8508 -1.8506 3.9820 3.9823 4.6171 4.6183 4.7364 4.7373 4.9172 4.9187 5.1643 5.1666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5426 0.1258 ( 8040 PWs) bands (ev): -39.9196 -39.9196 -39.9186 -39.9186 -21.2146 -21.2143 -21.2085 -21.2083 -20.8547 -20.8547 -20.8511 -20.8511 -20.8204 -20.8201 -20.8096 -20.8094 -8.2316 -8.2316 -7.7878 -7.7877 -7.7003 -7.7002 -7.6733 -7.6733 -3.9596 -3.9591 -3.7203 -3.7201 -3.3592 -3.3575 -3.1591 -3.1585 -3.0802 -3.0782 -2.8806 -2.8803 -2.8027 -2.8022 -2.4122 -2.4120 -2.2575 -2.2573 -2.0989 -2.0986 -1.9566 -1.9562 -1.8354 -1.8352 4.0847 4.0850 4.5696 4.5705 4.6742 4.6749 4.9134 4.9145 5.1876 5.1895 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5426 0.4403 ( 8038 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2137 -21.2135 -21.2089 -21.2087 -20.8539 -20.8538 -20.8509 -20.8509 -20.8195 -20.8193 -20.8106 -20.8104 -8.1888 -8.1888 -7.9214 -7.9214 -7.7478 -7.7477 -7.6638 -7.6638 -3.7562 -3.7558 -3.6411 -3.6410 -3.3667 -3.3622 -3.1069 -3.1044 -3.0223 -3.0194 -2.8901 -2.8890 -2.7205 -2.7197 -2.3783 -2.3778 -2.2187 -2.2183 -2.1577 -2.1576 -2.0015 -2.0008 -1.9312 -1.9307 3.6875 3.6877 4.5496 4.5507 4.7753 4.7768 4.9291 4.9309 5.1690 5.1719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5426-1.1323 ( 8044 PWs) bands (ev): -39.9194 -39.9194 -39.9189 -39.9189 -21.2126 -21.2125 -21.2093 -21.2093 -20.8530 -20.8529 -20.8507 -20.8506 -20.8181 -20.8180 -20.8121 -20.8120 -8.2062 -8.2062 -7.9885 -7.9885 -7.7634 -7.7634 -7.6841 -7.6841 -3.6264 -3.6262 -3.5435 -3.5409 -3.3230 -3.3192 -3.1170 -3.1152 -2.9509 -2.9485 -2.8068 -2.8056 -2.7172 -2.7159 -2.4352 -2.4346 -2.2042 -2.2039 -2.1651 -2.1648 -2.0027 -2.0023 -1.9087 -1.9082 3.6421 3.6423 4.1271 4.1274 4.5189 4.5191 4.7677 4.7683 5.2120 5.2129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5426-0.8177 ( 8040 PWs) bands (ev): -39.9194 -39.9194 -39.9189 -39.9189 -21.2124 -21.2123 -21.2094 -21.2094 -20.8529 -20.8528 -20.8507 -20.8506 -20.8178 -20.8177 -20.8124 -20.8123 -8.2137 -8.2137 -7.9930 -7.9930 -7.7550 -7.7549 -7.6928 -7.6927 -3.6162 -3.6158 -3.5533 -3.5511 -3.2863 -3.2834 -3.1083 -3.1064 -2.9706 -2.9688 -2.7981 -2.7971 -2.6880 -2.6865 -2.4769 -2.4763 -2.2195 -2.2192 -2.1541 -2.1539 -1.9782 -1.9778 -1.9045 -1.9041 3.6823 3.6826 4.0095 4.0099 4.5211 4.5213 4.7381 4.7387 5.2281 5.2288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5426-0.5032 ( 8045 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2135 -21.2133 -21.2090 -21.2088 -20.8537 -20.8536 -20.8509 -20.8508 -20.8192 -20.8191 -20.8109 -20.8107 -8.1849 -8.1849 -7.9435 -7.9435 -7.7587 -7.7586 -7.6646 -7.6645 -3.7052 -3.7044 -3.6263 -3.6261 -3.3705 -3.3663 -3.0913 -3.0884 -3.0202 -3.0160 -2.8774 -2.8765 -2.7150 -2.7142 -2.3646 -2.3639 -2.2100 -2.2099 -2.1693 -2.1691 -2.0187 -2.0180 -1.9356 -1.9351 3.6473 3.6475 4.5351 4.5367 4.6608 4.6627 4.8993 4.9008 5.1840 5.1859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3201 0.0000 ( 8017 PWs) bands (ev): -39.9198 -39.9198 -39.9184 -39.9184 -21.2154 -21.2152 -21.2064 -21.2062 -20.8543 -20.8543 -20.8490 -20.8490 -20.8231 -20.8229 -20.8072 -20.8070 -8.4512 -8.4512 -7.7668 -7.7668 -7.7110 -7.7110 -7.6556 -7.6554 -3.7381 -3.7366 -3.5828 -3.5826 -3.4580 -3.4578 -3.2229 -3.2224 -3.0445 -3.0444 -2.7613 -2.7602 -2.5130 -2.5126 -2.2947 -2.2946 -2.2543 -2.2540 -2.1056 -2.1051 -1.9565 -1.9560 -1.8370 -1.8367 4.0401 4.0403 4.0785 4.0790 4.3719 4.3720 4.8301 4.8306 5.0993 5.1011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3201 0.3145 ( 8029 PWs) bands (ev): -39.9197 -39.9197 -39.9185 -39.9185 -21.2150 -21.2148 -21.2072 -21.2070 -20.8542 -20.8542 -20.8497 -20.8497 -20.8220 -20.8218 -20.8082 -20.8080 -8.3639 -8.3639 -7.8223 -7.8223 -7.6950 -7.6948 -7.6717 -7.6717 -3.7696 -3.7694 -3.5960 -3.5958 -3.4470 -3.4429 -3.1775 -3.1767 -3.0003 -2.9959 -2.7669 -2.7668 -2.6605 -2.6602 -2.2774 -2.2771 -2.2724 -2.2720 -2.0815 -2.0806 -2.0266 -2.0262 -1.8948 -1.8938 3.7522 3.7523 4.4532 4.4535 4.6383 4.6399 4.8466 4.8503 5.1012 5.1022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3201 0.6290 ( 8028 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2136 -21.2134 -21.2092 -21.2090 -20.8540 -20.8539 -20.8514 -20.8513 -20.8190 -20.8188 -20.8110 -20.8108 -8.1525 -8.1525 -7.8977 -7.8977 -7.7606 -7.7604 -7.6646 -7.6645 -3.7943 -3.7938 -3.6811 -3.6810 -3.3776 -3.3735 -3.1382 -3.1359 -2.9710 -2.9695 -2.8962 -2.8949 -2.8241 -2.8227 -2.3789 -2.3783 -2.2367 -2.2364 -2.1839 -2.1837 -1.9550 -1.9544 -1.9079 -1.9076 3.7612 3.7615 4.6498 4.6528 4.7600 4.7635 4.9405 4.9426 5.1907 5.1944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3201-0.9436 ( 8046 PWs) bands (ev): -39.9191 -39.9191 -39.9191 -39.9191 -21.2117 -21.2116 -21.2113 -21.2113 -20.8536 -20.8536 -20.8524 -20.8524 -20.8153 -20.8153 -20.8144 -20.8144 -7.9756 -7.9756 -7.9740 -7.9740 -7.7411 -7.7411 -7.7392 -7.7392 -3.7632 -3.7632 -3.7628 -3.7627 -3.2794 -3.2793 -3.2770 -3.2770 -2.9724 -2.9723 -2.9716 -2.9715 -2.6601 -2.6601 -2.6582 -2.6582 -2.2208 -2.2208 -2.2199 -2.2199 -1.8649 -1.8649 -1.8642 -1.8642 4.1486 4.1486 4.1494 4.1494 4.8704 4.8704 4.8726 4.8727 5.2910 5.2933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1951 0.3774 ( 8025 PWs) bands (ev): -39.9196 -39.9196 -39.9186 -39.9186 -21.2142 -21.2141 -21.2080 -21.2079 -20.8540 -20.8540 -20.8502 -20.8502 -20.8207 -20.8205 -20.8094 -20.8093 -8.2837 -8.2837 -7.8848 -7.8848 -7.7007 -7.7007 -7.6850 -7.6850 -3.7640 -3.7630 -3.6057 -3.6053 -3.3245 -3.3202 -3.2278 -3.2239 -2.9665 -2.9628 -2.8709 -2.8700 -2.5480 -2.5475 -2.4372 -2.4369 -2.2319 -2.2317 -2.1351 -2.1345 -2.0412 -2.0407 -1.8824 -1.8823 3.7150 3.7151 4.4205 4.4212 4.6501 4.6506 4.9232 4.9250 5.1506 5.1529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1951 0.6919 ( 8044 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2137 -21.2136 -21.2092 -21.2091 -20.8543 -20.8542 -20.8512 -20.8512 -20.8191 -20.8189 -20.8108 -20.8108 -8.1541 -8.1541 -7.8921 -7.8921 -7.7208 -7.7207 -7.6831 -7.6831 -3.8645 -3.8640 -3.6757 -3.6755 -3.2811 -3.2783 -3.2181 -3.2156 -3.0293 -3.0269 -2.9332 -2.9322 -2.7058 -2.7057 -2.5299 -2.5296 -2.2319 -2.2315 -2.0601 -2.0599 -1.9582 -1.9579 -1.9244 -1.9240 3.8592 3.8594 4.5815 4.5817 4.6987 4.6993 5.0160 5.0170 5.1726 5.1760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1951 1.0065 ( 8051 PWs) bands (ev): -39.9194 -39.9194 -39.9188 -39.9188 -21.2135 -21.2133 -21.2096 -21.2095 -20.8544 -20.8544 -20.8515 -20.8514 -20.8185 -20.8183 -20.8114 -20.8113 -8.1391 -8.1391 -7.8200 -7.8200 -7.7517 -7.7516 -7.7019 -7.7018 -3.8925 -3.8922 -3.7075 -3.7070 -3.2872 -3.2861 -3.2008 -3.1998 -3.1053 -3.1042 -2.8988 -2.8986 -2.7422 -2.7420 -2.5744 -2.5741 -2.2778 -2.2775 -2.0030 -2.0029 -1.9273 -1.9272 -1.9072 -1.9070 4.1048 4.1051 4.3361 4.3366 4.6957 4.6959 4.9583 4.9594 5.2361 5.2378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1951-0.5661 ( 8045 PWs) bands (ev): -39.9196 -39.9196 -39.9187 -39.9187 -21.2139 -21.2138 -21.2087 -21.2086 -20.8542 -20.8541 -20.8509 -20.8509 -20.8197 -20.8196 -20.8103 -20.8102 -8.1928 -8.1928 -7.9117 -7.9117 -7.7061 -7.7060 -7.6805 -7.6804 -3.8282 -3.8281 -3.6476 -3.6476 -3.2998 -3.2966 -3.1830 -3.1807 -3.0261 -3.0247 -2.9274 -2.9267 -2.6317 -2.6314 -2.4911 -2.4908 -2.1994 -2.1989 -2.1259 -2.1256 -2.0017 -2.0014 -1.9128 -1.9126 3.7621 3.7622 4.5044 4.5047 4.8606 4.8615 5.0125 5.0136 5.0966 5.0989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1951-0.2516 ( 8027 PWs) bands (ev): -39.9197 -39.9197 -39.9186 -39.9186 -21.2144 -21.2143 -21.2076 -21.2075 -20.8540 -20.8539 -20.8498 -20.8498 -20.8212 -20.8210 -20.8090 -20.8089 -8.3393 -8.3393 -7.8510 -7.8510 -7.7225 -7.7224 -7.6746 -7.6746 -3.7273 -3.7261 -3.5853 -3.5848 -3.3386 -3.3362 -3.2583 -3.2554 -2.9497 -2.9464 -2.8091 -2.8086 -2.5439 -2.5436 -2.4409 -2.4407 -2.2278 -2.2275 -2.1127 -2.1120 -2.0265 -2.0259 -1.8677 -1.8675 3.7456 3.7458 4.3770 4.3802 4.4091 4.4116 4.8722 4.8740 5.1682 5.1716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1951 0.0629 ( 8020 PWs) bands (ev): -39.9197 -39.9197 -39.9185 -39.9185 -21.2145 -21.2144 -21.2073 -21.2071 -20.8539 -20.8539 -20.8494 -20.8494 -20.8216 -20.8214 -20.8087 -20.8086 -8.3860 -8.3860 -7.8044 -7.8044 -7.7567 -7.7567 -7.6663 -7.6663 -3.6965 -3.6955 -3.5809 -3.5804 -3.3649 -3.3641 -3.2184 -3.2167 -3.0092 -3.0078 -2.7225 -2.7219 -2.5705 -2.5702 -2.4376 -2.4376 -2.2556 -2.2555 -2.0514 -2.0509 -1.9790 -1.9786 -1.8705 -1.8702 3.8865 3.8869 4.0589 4.0594 4.3838 4.3839 4.8208 4.8221 5.1820 5.1850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0274 0.5661 ( 8036 PWs) bands (ev): -39.9195 -39.9195 -39.9188 -39.9188 -21.2136 -21.2134 -21.2094 -21.2092 -20.8543 -20.8543 -20.8514 -20.8513 -20.8188 -20.8186 -20.8111 -20.8110 -8.1451 -8.1450 -7.8702 -7.8702 -7.7290 -7.7289 -7.6891 -7.6891 -3.8776 -3.8772 -3.6889 -3.6885 -3.2760 -3.2730 -3.2286 -3.2261 -3.0499 -3.0479 -2.9175 -2.9169 -2.7308 -2.7305 -2.5471 -2.5468 -2.2508 -2.2504 -2.0331 -2.0329 -1.9390 -1.9384 -1.9251 -1.9245 3.9283 3.9286 4.5744 4.5747 4.6310 4.6312 4.9995 5.0005 5.2032 5.2064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0274 0.8807 ( 8059 PWs) bands (ev): -39.9193 -39.9193 -39.9189 -39.9189 -21.2135 -21.2132 -21.2107 -21.2105 -20.8552 -20.8552 -20.8526 -20.8526 -20.8176 -20.8173 -20.8122 -20.8121 -7.9913 -7.9912 -7.7801 -7.7801 -7.7311 -7.7310 -7.7008 -7.7007 -4.0972 -4.0971 -3.9115 -3.9114 -3.3044 -3.3038 -3.2457 -3.2454 -3.0823 -3.0822 -3.0437 -3.0435 -2.8221 -2.8218 -2.5907 -2.5907 -2.2500 -2.2498 -2.0839 -2.0836 -1.8720 -1.8719 -1.8464 -1.8463 4.5178 4.5181 4.7672 4.7677 4.8939 4.8946 5.0062 5.0067 5.2832 5.2854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0274 1.1952 ( 8041 PWs) bands (ev): -39.9194 -39.9194 -39.9188 -39.9188 -21.2135 -21.2134 -21.2100 -21.2099 -20.8548 -20.8548 -20.8520 -20.8520 -20.8182 -20.8180 -20.8116 -20.8115 -8.0549 -8.0549 -7.8504 -7.8504 -7.7118 -7.7116 -7.6960 -7.6959 -4.0020 -4.0019 -3.7901 -3.7900 -3.2834 -3.2813 -3.2494 -3.2478 -3.0524 -3.0512 -2.9952 -2.9944 -2.7939 -2.7936 -2.5711 -2.5709 -2.2635 -2.2632 -2.0251 -2.0249 -1.9207 -1.9206 -1.8883 -1.8881 4.1412 4.1415 4.7436 4.7443 4.8064 4.8074 5.0821 5.0832 5.1657 5.1678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0274-0.3774 ( 8022 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2136 -21.2135 -21.2083 -21.2082 -20.8535 -20.8534 -20.8501 -20.8501 -20.8198 -20.8197 -20.8103 -20.8103 -8.2922 -8.2922 -7.8996 -7.8995 -7.7535 -7.7534 -7.6778 -7.6777 -3.6642 -3.6635 -3.5722 -3.5705 -3.3091 -3.3052 -3.2143 -3.2113 -2.9438 -2.9413 -2.7908 -2.7905 -2.6036 -2.6035 -2.4866 -2.4862 -2.2075 -2.2072 -2.1233 -2.1230 -2.0142 -2.0141 -1.8837 -1.8835 3.7067 3.7070 4.1867 4.1873 4.4374 4.4375 4.8273 4.8284 5.1886 5.1902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0274-0.0629 ( 8034 PWs) bands (ev): -39.9196 -39.9196 -39.9186 -39.9186 -21.2135 -21.2134 -21.2073 -21.2073 -20.8526 -20.8526 -20.8488 -20.8487 -20.8208 -20.8207 -20.8098 -20.8097 -8.4336 -8.4336 -7.9603 -7.9603 -7.7483 -7.7483 -7.6651 -7.6651 -3.5382 -3.5359 -3.5109 -3.5075 -3.3201 -3.3195 -3.0507 -3.0485 -2.8565 -2.8549 -2.6626 -2.6622 -2.5450 -2.5450 -2.3385 -2.3378 -2.2054 -2.2053 -2.1479 -2.1476 -2.0018 -2.0016 -1.9062 -1.9061 3.6406 3.6409 3.7228 3.7231 4.2308 4.2308 4.6317 4.6325 5.1844 5.1902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0274 0.2516 ( 8025 PWs) bands (ev): -39.9196 -39.9196 -39.9187 -39.9187 -21.2135 -21.2135 -21.2077 -21.2077 -20.8530 -20.8530 -20.8494 -20.8493 -20.8203 -20.8202 -20.8100 -20.8100 -8.3704 -8.3704 -7.9290 -7.9290 -7.7543 -7.7542 -7.6710 -7.6710 -3.5873 -3.5862 -3.5063 -3.5013 -3.3245 -3.3204 -3.1910 -3.1876 -2.8561 -2.8538 -2.7255 -2.7245 -2.5592 -2.5590 -2.4087 -2.4082 -2.2087 -2.2083 -2.1477 -2.1472 -2.0352 -2.0351 -1.8769 -1.8768 3.6342 3.6344 3.9596 3.9601 4.3274 4.3275 4.7245 4.7255 5.1749 5.1755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2499 0.7548 ( 8034 PWs) bands (ev): -39.9192 -39.9192 -39.9190 -39.9190 -21.2126 -21.2125 -21.2114 -21.2114 -20.8548 -20.8547 -20.8532 -20.8531 -20.8160 -20.8157 -20.8136 -20.8135 -7.9051 -7.9051 -7.8140 -7.8140 -7.7553 -7.7552 -7.7315 -7.7315 -4.0410 -4.0409 -3.9548 -3.9546 -3.2890 -3.2888 -3.2724 -3.2721 -3.0853 -3.0852 -3.0325 -3.0324 -2.7301 -2.7296 -2.6912 -2.6908 -2.2587 -2.2585 -2.1319 -2.1319 -1.8493 -1.8492 -1.8273 -1.8272 4.5715 4.5718 4.6021 4.6024 4.9836 4.9843 5.1454 5.1460 5.1833 5.1843 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2499 1.0694 ( 8034 PWs) bands (ev): -39.9192 -39.9192 -39.9190 -39.9190 -21.2125 -21.2124 -21.2117 -21.2116 -20.8549 -20.8549 -20.8534 -20.8534 -20.8158 -20.8154 -20.8138 -20.8137 -7.8651 -7.8651 -7.8068 -7.8068 -7.7527 -7.7527 -7.7324 -7.7323 -4.0797 -4.0797 -4.0185 -4.0184 -3.2865 -3.2864 -3.2702 -3.2700 -3.0950 -3.0949 -3.0606 -3.0605 -2.7340 -2.7337 -2.7061 -2.7058 -2.2401 -2.2400 -2.1494 -2.1494 -1.8372 -1.8371 -1.8200 -1.8199 4.7044 4.7045 4.7344 4.7347 5.0059 5.0066 5.1343 5.1352 5.2065 5.2077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2499 1.3839 ( 8032 PWs) bands (ev): -39.9193 -39.9193 -39.9189 -39.9189 -21.2125 -21.2124 -21.2101 -21.2101 -20.8536 -20.8535 -20.8516 -20.8515 -20.8171 -20.8170 -20.8128 -20.8128 -8.1171 -8.1171 -7.9229 -7.9229 -7.7494 -7.7494 -7.7176 -7.7176 -3.7419 -3.7417 -3.6551 -3.6544 -3.2841 -3.2838 -3.1995 -3.1993 -3.0438 -3.0437 -2.8781 -2.8778 -2.6622 -2.6617 -2.6113 -2.6105 -2.2688 -2.2686 -2.1231 -2.1229 -1.8993 -1.8991 -1.8874 -1.8871 4.0234 4.0238 4.0510 4.0514 4.7001 4.7001 4.8595 4.8603 5.2534 5.2549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2499-0.1887 ( 8023 PWs) bands (ev): -39.9194 -39.9194 -39.9189 -39.9189 -21.2120 -21.2120 -21.2087 -21.2087 -20.8518 -20.8517 -20.8496 -20.8496 -20.8181 -20.8181 -20.8123 -20.8123 -8.3334 -8.3334 -8.0847 -8.0847 -7.7322 -7.7322 -7.6883 -7.6883 -3.5394 -3.5391 -3.5326 -3.5323 -3.1581 -3.1576 -2.9190 -2.9187 -2.8480 -2.8476 -2.7353 -2.7349 -2.5764 -2.5760 -2.4002 -2.3995 -2.1823 -2.1823 -2.1676 -2.1675 -2.0177 -2.0176 -1.9614 -1.9612 3.5938 3.5940 3.6001 3.6003 4.3114 4.3115 4.5215 4.5220 5.2510 5.2544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2499 0.1258 ( 8023 PWs) bands (ev): -39.9194 -39.9194 -39.9189 -39.9189 -21.2119 -21.2119 -21.2086 -21.2086 -20.8515 -20.8515 -20.8494 -20.8494 -20.8182 -20.8182 -20.8123 -20.8123 -8.3557 -8.3557 -8.1027 -8.1027 -7.7300 -7.7300 -7.6847 -7.6847 -3.5363 -3.5361 -3.5322 -3.5320 -3.1475 -3.1471 -2.8536 -2.8534 -2.8051 -2.8047 -2.7268 -2.7265 -2.5856 -2.5853 -2.3412 -2.3406 -2.1779 -2.1779 -2.1722 -2.1721 -2.0258 -2.0258 -1.9902 -1.9900 3.5563 3.5564 3.5594 3.5595 4.2653 4.2654 4.4799 4.4802 5.2501 5.2505 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2499 0.4403 ( 8042 PWs) bands (ev): -39.9193 -39.9193 -39.9189 -39.9189 -21.2124 -21.2123 -21.2098 -21.2098 -20.8532 -20.8531 -20.8511 -20.8510 -20.8174 -20.8173 -20.8127 -20.8127 -8.1707 -8.1706 -7.9602 -7.9602 -7.7459 -7.7459 -7.7114 -7.7114 -3.6615 -3.6612 -3.6069 -3.6061 -3.2749 -3.2748 -3.1355 -3.1351 -3.0373 -3.0372 -2.8377 -2.8373 -2.6370 -2.6365 -2.5843 -2.5834 -2.2534 -2.2532 -2.1332 -2.1330 -1.9251 -1.9248 -1.8944 -1.8941 3.9068 3.9072 3.9308 3.9312 4.6122 4.6122 4.7836 4.7845 5.2550 5.2560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.6401 0.0000 ( 8039 PWs) bands (ev): -39.9194 -39.9194 -39.9188 -39.9188 -21.2138 -21.2135 -21.2104 -21.2101 -20.8549 -20.8549 -20.8530 -20.8530 -20.8179 -20.8175 -20.8119 -20.8116 -8.0212 -8.0212 -7.7567 -7.7566 -7.7165 -7.7162 -7.6942 -7.6940 -4.1277 -4.1276 -3.9336 -3.9336 -3.3124 -3.3114 -3.1939 -3.1937 -3.0458 -3.0456 -3.0404 -3.0403 -2.9231 -2.9221 -2.5299 -2.5296 -2.2214 -2.2214 -2.1803 -2.1801 -1.8898 -1.8896 -1.7798 -1.7798 4.6671 4.6674 4.6721 4.6723 4.9519 4.9526 5.0354 5.0372 5.1817 5.1836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.6401 0.3145 ( 8041 PWs) bands (ev): -39.9194 -39.9194 -39.9189 -39.9189 -21.2132 -21.2129 -21.2102 -21.2100 -20.8541 -20.8540 -20.8523 -20.8522 -20.8176 -20.8173 -20.8123 -20.8120 -8.0492 -8.0492 -7.8812 -7.8811 -7.7610 -7.7608 -7.6888 -7.6887 -3.8809 -3.8805 -3.7687 -3.7686 -3.3397 -3.3370 -3.2100 -3.2082 -2.9906 -2.9900 -2.9229 -2.9219 -2.8596 -2.8573 -2.4969 -2.4964 -2.2281 -2.2279 -2.2047 -2.2045 -1.9047 -1.9043 -1.8484 -1.8482 3.9851 3.9854 4.6412 4.6424 4.8082 4.8095 5.0084 5.0103 5.2314 5.2351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.6401 0.6290 ( 8032 PWs) bands (ev): -39.9193 -39.9193 -39.9190 -39.9190 -21.2117 -21.2115 -21.2100 -21.2098 -20.8523 -20.8522 -20.8508 -20.8507 -20.8168 -20.8166 -20.8135 -20.8133 -8.1602 -8.1601 -8.1000 -8.1000 -7.7592 -7.7591 -7.6877 -7.6877 -3.6001 -3.5999 -3.4856 -3.4836 -3.2717 -3.2707 -3.0307 -3.0300 -2.9316 -2.9297 -2.8206 -2.8189 -2.7321 -2.7302 -2.3818 -2.3812 -2.2005 -2.2004 -2.1699 -2.1694 -2.0315 -2.0310 -1.9301 -1.9296 3.5654 3.5656 3.9814 3.9817 4.5227 4.5230 4.6464 4.6469 5.2270 5.2287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.6401-0.9436 ( 8046 PWs) bands (ev): -39.9191 -39.9191 -39.9191 -39.9191 -21.2105 -21.2105 -21.2103 -21.2103 -20.8511 -20.8511 -20.8503 -20.8503 -20.8156 -20.8155 -20.8149 -20.8149 -8.2125 -8.2125 -8.2121 -8.2121 -7.7122 -7.7122 -7.7116 -7.7116 -3.5413 -3.5413 -3.5406 -3.5406 -2.9660 -2.9660 -2.9639 -2.9639 -2.8465 -2.8464 -2.8429 -2.8429 -2.4879 -2.4879 -2.4851 -2.4851 -2.1744 -2.1743 -2.1737 -2.1737 -2.0043 -2.0042 -2.0032 -2.0031 3.5683 3.5683 3.5688 3.5688 4.4133 4.4133 4.4141 4.4141 5.2766 5.2788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4176 0.1887 ( 8040 PWs) bands (ev): -39.9196 -39.9196 -39.9186 -39.9186 -21.2145 -21.2142 -21.2086 -21.2083 -20.8546 -20.8546 -20.8511 -20.8510 -20.8203 -20.8200 -20.8097 -20.8095 -8.2246 -8.2246 -7.8111 -7.8110 -7.7038 -7.7037 -7.6714 -7.6714 -3.9343 -3.9338 -3.7053 -3.7051 -3.3612 -3.3587 -3.1634 -3.1626 -3.0535 -3.0510 -2.8940 -2.8937 -2.7833 -2.7826 -2.4121 -2.4119 -2.2553 -2.2550 -2.1012 -2.1009 -1.9661 -1.9656 -1.8508 -1.8506 3.9820 3.9823 4.6171 4.6183 4.7364 4.7373 4.9172 4.9188 5.1645 5.1670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4176 0.5032 ( 8045 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2135 -21.2133 -21.2090 -21.2088 -20.8537 -20.8536 -20.8509 -20.8508 -20.8192 -20.8191 -20.8109 -20.8107 -8.1848 -8.1848 -7.9435 -7.9435 -7.7588 -7.7587 -7.6646 -7.6645 -3.7053 -3.7045 -3.6264 -3.6261 -3.3705 -3.3663 -3.0913 -3.0884 -3.0202 -3.0160 -2.8773 -2.8764 -2.7150 -2.7141 -2.3645 -2.3639 -2.2101 -2.2099 -2.1694 -2.1691 -2.0186 -2.0180 -1.9356 -1.9351 3.6473 3.6475 4.5351 4.5367 4.6608 4.6627 4.8993 4.9008 5.1840 5.1855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4176 0.8177 ( 8040 PWs) bands (ev): -39.9194 -39.9194 -39.9189 -39.9189 -21.2124 -21.2123 -21.2094 -21.2094 -20.8529 -20.8528 -20.8507 -20.8506 -20.8178 -20.8177 -20.8124 -20.8123 -8.2137 -8.2136 -7.9930 -7.9930 -7.7551 -7.7550 -7.6927 -7.6927 -3.6163 -3.6158 -3.5532 -3.5511 -3.2864 -3.2834 -3.1083 -3.1065 -2.9705 -2.9687 -2.7981 -2.7971 -2.6880 -2.6865 -2.4768 -2.4762 -2.2195 -2.2192 -2.1541 -2.1539 -1.9781 -1.9777 -1.9045 -1.9041 3.6823 3.6826 4.0095 4.0099 4.5211 4.5213 4.7380 4.7387 5.2281 5.2286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4176-0.7548 ( 8044 PWs) bands (ev): -39.9194 -39.9194 -39.9189 -39.9189 -21.2126 -21.2125 -21.2093 -21.2093 -20.8530 -20.8529 -20.8507 -20.8506 -20.8180 -20.8180 -20.8121 -20.8120 -8.2062 -8.2062 -7.9885 -7.9885 -7.7633 -7.7633 -7.6842 -7.6841 -3.6263 -3.6261 -3.5435 -3.5409 -3.3230 -3.3192 -3.1169 -3.1152 -2.9509 -2.9486 -2.8068 -2.8057 -2.7173 -2.7159 -2.4352 -2.4347 -2.2041 -2.2039 -2.1651 -2.1648 -2.0028 -2.0023 -1.9087 -1.9082 3.6420 3.6423 4.1271 4.1274 4.5189 4.5191 4.7677 4.7683 5.2125 5.2133 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4176-0.4403 ( 8038 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2137 -21.2135 -21.2089 -21.2087 -20.8539 -20.8538 -20.8509 -20.8509 -20.8195 -20.8193 -20.8106 -20.8104 -8.1889 -8.1889 -7.9214 -7.9213 -7.7477 -7.7476 -7.6638 -7.6638 -3.7562 -3.7558 -3.6411 -3.6410 -3.3667 -3.3622 -3.1068 -3.1043 -3.0223 -3.0194 -2.8901 -2.8891 -2.7205 -2.7197 -2.3784 -2.3779 -2.2187 -2.2183 -2.1577 -2.1575 -2.0015 -2.0009 -1.9312 -1.9307 3.6875 3.6877 4.5496 4.5507 4.7753 4.7769 4.9291 4.9309 5.1694 5.1719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4176-0.1258 ( 8040 PWs) bands (ev): -39.9196 -39.9196 -39.9186 -39.9186 -21.2146 -21.2143 -21.2085 -21.2083 -20.8547 -20.8547 -20.8511 -20.8511 -20.8204 -20.8201 -20.8096 -20.8094 -8.2316 -8.2316 -7.7878 -7.7877 -7.7003 -7.7002 -7.6733 -7.6732 -3.9596 -3.9591 -3.7203 -3.7201 -3.3592 -3.3575 -3.1591 -3.1584 -3.0803 -3.0782 -2.8806 -2.8803 -2.8027 -2.8022 -2.4122 -2.4120 -2.2575 -2.2573 -2.0989 -2.0986 -1.9566 -1.9561 -1.8354 -1.8352 4.0846 4.0850 4.5696 4.5706 4.6742 4.6749 4.9134 4.9145 5.1876 5.1895 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2225 0.1887 ( 8009 PWs) bands (ev): -39.9199 -39.9199 -39.9183 -39.9183 -21.2153 -21.2152 -21.2057 -21.2056 -20.8538 -20.8538 -20.8480 -20.8480 -20.8238 -20.8236 -20.8067 -20.8066 -8.5254 -8.5254 -7.7921 -7.7920 -7.7460 -7.7460 -7.6443 -7.6443 -3.5682 -3.5672 -3.5170 -3.5152 -3.4667 -3.4646 -3.2627 -3.2594 -2.9338 -2.9313 -2.7566 -2.7565 -2.3961 -2.3957 -2.2869 -2.2867 -2.2363 -2.2361 -2.0666 -2.0655 -1.9659 -1.9644 -1.8517 -1.8507 3.7880 3.7882 4.0479 4.0487 4.1971 4.1974 4.7825 4.7844 5.0934 5.0961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2225 0.5032 ( 8038 PWs) bands (ev): -39.9197 -39.9197 -39.9186 -39.9186 -21.2147 -21.2145 -21.2080 -21.2078 -20.8545 -20.8544 -20.8505 -20.8505 -20.8211 -20.8208 -20.8091 -20.8089 -8.2889 -8.2888 -7.8080 -7.8080 -7.6965 -7.6964 -7.6751 -7.6750 -3.8765 -3.8759 -3.6602 -3.6600 -3.3814 -3.3788 -3.1755 -3.1744 -3.0475 -3.0445 -2.8422 -2.8420 -2.7171 -2.7166 -2.3792 -2.3790 -2.2594 -2.2591 -2.0920 -2.0916 -1.9833 -1.9827 -1.8581 -1.8578 3.9167 3.9170 4.5318 4.5330 4.6142 4.6152 4.8931 4.8948 5.1595 5.1615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2225 0.8177 ( 8039 PWs) bands (ev): -39.9193 -39.9193 -39.9189 -39.9189 -21.2131 -21.2129 -21.2109 -21.2106 -20.8548 -20.8547 -20.8529 -20.8528 -20.8170 -20.8167 -20.8127 -20.8125 -7.9684 -7.9684 -7.8177 -7.8176 -7.7335 -7.7333 -7.7130 -7.7128 -4.0470 -4.0468 -3.9025 -3.9024 -3.3090 -3.3077 -3.2402 -3.2393 -3.0688 -3.0682 -3.0121 -3.0116 -2.8238 -2.8230 -2.5934 -2.5930 -2.2568 -2.2566 -2.1288 -2.1287 -1.8769 -1.8767 -1.8216 -1.8214 4.3601 4.3605 4.7812 4.7822 4.9243 4.9255 5.1320 5.1342 5.1572 5.1601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2225-0.7548 ( 8043 PWs) bands (ev): -39.9194 -39.9194 -39.9188 -39.9188 -21.2135 -21.2133 -21.2103 -21.2101 -20.8548 -20.8547 -20.8526 -20.8525 -20.8178 -20.8175 -20.8120 -20.8118 -8.0268 -8.0267 -7.8174 -7.8173 -7.7270 -7.7269 -7.6931 -7.6930 -4.0388 -4.0386 -3.8556 -3.8556 -3.3196 -3.3180 -3.2166 -3.2157 -3.0463 -3.0455 -2.9960 -2.9954 -2.8623 -2.8613 -2.5407 -2.5403 -2.2549 -2.2547 -2.1246 -2.1245 -1.8992 -1.8989 -1.8241 -1.8239 4.2514 4.2518 4.8224 4.8248 4.8880 4.8907 5.0692 5.0709 5.1608 5.1636 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2225-0.4403 ( 8032 PWs) bands (ev): -39.9197 -39.9197 -39.9185 -39.9185 -21.2149 -21.2147 -21.2074 -21.2072 -20.8543 -20.8543 -20.8499 -20.8499 -20.8217 -20.8215 -20.8085 -20.8083 -8.3492 -8.3492 -7.8047 -7.8047 -7.6967 -7.6966 -7.6752 -7.6751 -3.8115 -3.8107 -3.6194 -3.6192 -3.4039 -3.4014 -3.2005 -3.1990 -3.0249 -3.0219 -2.7979 -2.7975 -2.6435 -2.6431 -2.3504 -2.3502 -2.2636 -2.2633 -2.0855 -2.0849 -1.9947 -1.9940 -1.8612 -1.8607 3.8649 3.8651 4.4416 4.4431 4.4965 4.4977 4.8664 4.8682 5.1497 5.1515 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2225-0.1258 ( 8008 PWs) bands (ev): -39.9199 -39.9199 -39.9183 -39.9183 -21.2154 -21.2152 -21.2055 -21.2054 -20.8537 -20.8537 -20.8477 -20.8477 -20.8241 -20.8240 -20.8065 -20.8064 -8.5490 -8.5490 -7.7899 -7.7899 -7.7555 -7.7555 -7.6391 -7.6390 -3.5446 -3.5422 -3.5081 -3.5051 -3.4677 -3.4637 -3.2448 -3.2417 -2.9349 -2.9328 -2.7669 -2.7666 -2.3624 -2.3620 -2.2771 -2.2769 -2.2378 -2.2376 -2.0469 -2.0458 -1.9515 -1.9500 -1.8533 -1.8522 3.7996 3.7998 3.9722 3.9728 4.1574 4.1577 4.7719 4.7736 5.0790 5.0834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4450 0.3774 ( 8025 PWs) bands (ev): -39.9196 -39.9196 -39.9186 -39.9186 -21.2142 -21.2141 -21.2080 -21.2079 -20.8540 -20.8540 -20.8502 -20.8502 -20.8207 -20.8205 -20.8094 -20.8093 -8.2837 -8.2837 -7.8848 -7.8848 -7.7007 -7.7007 -7.6850 -7.6850 -3.7640 -3.7630 -3.6057 -3.6053 -3.3246 -3.3202 -3.2278 -3.2239 -2.9665 -2.9628 -2.8709 -2.8700 -2.5480 -2.5475 -2.4372 -2.4369 -2.2319 -2.2317 -2.1351 -2.1345 -2.0412 -2.0407 -1.8824 -1.8823 3.7150 3.7151 4.4205 4.4212 4.6501 4.6506 4.9232 4.9249 5.1505 5.1531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4450 0.6919 ( 8044 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2137 -21.2136 -21.2092 -21.2091 -20.8543 -20.8542 -20.8512 -20.8512 -20.8191 -20.8189 -20.8108 -20.8108 -8.1541 -8.1541 -7.8921 -7.8921 -7.7208 -7.7207 -7.6831 -7.6831 -3.8645 -3.8640 -3.6757 -3.6755 -3.2811 -3.2783 -3.2181 -3.2156 -3.0293 -3.0269 -2.9332 -2.9322 -2.7058 -2.7057 -2.5299 -2.5296 -2.2319 -2.2315 -2.0601 -2.0599 -1.9582 -1.9579 -1.9244 -1.9240 3.8592 3.8594 4.5815 4.5817 4.6987 4.6993 5.0159 5.0170 5.1726 5.1761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4450 1.0065 ( 8051 PWs) bands (ev): -39.9194 -39.9194 -39.9188 -39.9188 -21.2135 -21.2133 -21.2096 -21.2095 -20.8544 -20.8544 -20.8515 -20.8514 -20.8185 -20.8183 -20.8114 -20.8113 -8.1391 -8.1391 -7.8200 -7.8200 -7.7517 -7.7516 -7.7019 -7.7018 -3.8925 -3.8922 -3.7075 -3.7070 -3.2872 -3.2861 -3.2008 -3.1998 -3.1053 -3.1042 -2.8988 -2.8986 -2.7422 -2.7420 -2.5744 -2.5741 -2.2778 -2.2775 -2.0030 -2.0029 -1.9273 -1.9272 -1.9072 -1.9070 4.1048 4.1051 4.3361 4.3366 4.6957 4.6959 4.9584 4.9595 5.2370 5.2385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4450-0.5661 ( 8045 PWs) bands (ev): -39.9196 -39.9196 -39.9187 -39.9187 -21.2139 -21.2138 -21.2087 -21.2086 -20.8542 -20.8541 -20.8509 -20.8509 -20.8197 -20.8196 -20.8103 -20.8102 -8.1928 -8.1928 -7.9117 -7.9117 -7.7061 -7.7060 -7.6805 -7.6804 -3.8283 -3.8281 -3.6476 -3.6476 -3.2998 -3.2966 -3.1830 -3.1807 -3.0261 -3.0247 -2.9274 -2.9267 -2.6317 -2.6314 -2.4911 -2.4908 -2.1994 -2.1989 -2.1259 -2.1256 -2.0017 -2.0014 -1.9128 -1.9126 3.7621 3.7622 4.5044 4.5047 4.8606 4.8615 5.0125 5.0136 5.0967 5.0988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4450-0.2516 ( 8027 PWs) bands (ev): -39.9197 -39.9197 -39.9186 -39.9186 -21.2144 -21.2143 -21.2076 -21.2075 -20.8540 -20.8539 -20.8498 -20.8498 -20.8212 -20.8210 -20.8090 -20.8089 -8.3393 -8.3393 -7.8510 -7.8510 -7.7225 -7.7224 -7.6746 -7.6746 -3.7273 -3.7261 -3.5853 -3.5848 -3.3386 -3.3362 -3.2583 -3.2554 -2.9497 -2.9464 -2.8091 -2.8086 -2.5439 -2.5436 -2.4409 -2.4407 -2.2278 -2.2275 -2.1127 -2.1120 -2.0265 -2.0259 -1.8677 -1.8675 3.7456 3.7458 4.3770 4.3802 4.4091 4.4116 4.8722 4.8740 5.1681 5.1715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4450 0.0629 ( 8020 PWs) bands (ev): -39.9197 -39.9197 -39.9185 -39.9185 -21.2145 -21.2144 -21.2073 -21.2071 -20.8539 -20.8539 -20.8494 -20.8494 -20.8216 -20.8214 -20.8087 -20.8086 -8.3860 -8.3860 -7.8044 -7.8044 -7.7567 -7.7567 -7.6663 -7.6663 -3.6965 -3.6955 -3.5809 -3.5804 -3.3649 -3.3641 -3.2184 -3.2167 -3.0092 -3.0078 -2.7225 -2.7219 -2.5705 -2.5702 -2.4376 -2.4376 -2.2556 -2.2555 -2.0514 -2.0509 -1.9790 -1.9786 -1.8705 -1.8702 3.8865 3.8869 4.0589 4.0594 4.3838 4.3839 4.8208 4.8221 5.1821 5.1850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0976 0.1887 ( 8009 PWs) bands (ev): -39.9199 -39.9199 -39.9183 -39.9183 -21.2153 -21.2152 -21.2057 -21.2056 -20.8538 -20.8538 -20.8480 -20.8480 -20.8238 -20.8236 -20.8067 -20.8066 -8.5254 -8.5254 -7.7922 -7.7922 -7.7459 -7.7459 -7.6443 -7.6443 -3.5682 -3.5672 -3.5170 -3.5152 -3.4667 -3.4646 -3.2627 -3.2594 -2.9339 -2.9314 -2.7566 -2.7564 -2.3961 -2.3957 -2.2869 -2.2867 -2.2363 -2.2361 -2.0666 -2.0655 -1.9659 -1.9644 -1.8517 -1.8507 3.7880 3.7882 4.0480 4.0487 4.1971 4.1974 4.7826 4.7845 5.0929 5.1000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0976 0.5032 ( 8038 PWs) bands (ev): -39.9197 -39.9197 -39.9186 -39.9186 -21.2147 -21.2145 -21.2080 -21.2078 -20.8545 -20.8544 -20.8505 -20.8505 -20.8211 -20.8208 -20.8091 -20.8089 -8.2889 -8.2889 -7.8080 -7.8080 -7.6964 -7.6964 -7.6750 -7.6750 -3.8765 -3.8759 -3.6602 -3.6600 -3.3814 -3.3788 -3.1756 -3.1744 -3.0475 -3.0445 -2.8422 -2.8420 -2.7171 -2.7166 -2.3792 -2.3790 -2.2593 -2.2590 -2.0920 -2.0916 -1.9833 -1.9827 -1.8581 -1.8578 3.9167 3.9170 4.5318 4.5330 4.6142 4.6152 4.8931 4.8948 5.1594 5.1615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0976 0.8177 ( 8039 PWs) bands (ev): -39.9193 -39.9193 -39.9189 -39.9189 -21.2132 -21.2129 -21.2109 -21.2106 -20.8548 -20.8547 -20.8529 -20.8528 -20.8170 -20.8167 -20.8127 -20.8125 -7.9685 -7.9685 -7.8176 -7.8176 -7.7334 -7.7332 -7.7131 -7.7129 -4.0470 -4.0468 -3.9025 -3.9024 -3.3090 -3.3077 -3.2402 -3.2394 -3.0688 -3.0682 -3.0121 -3.0117 -2.8238 -2.8230 -2.5934 -2.5930 -2.2567 -2.2566 -2.1288 -2.1287 -1.8769 -1.8767 -1.8216 -1.8214 4.3601 4.3605 4.7812 4.7822 4.9243 4.9255 5.1320 5.1343 5.1572 5.1601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0976-0.7548 ( 8043 PWs) bands (ev): -39.9194 -39.9194 -39.9188 -39.9188 -21.2135 -21.2133 -21.2103 -21.2101 -20.8548 -20.8547 -20.8526 -20.8525 -20.8178 -20.8175 -20.8120 -20.8117 -8.0267 -8.0267 -7.8174 -7.8174 -7.7271 -7.7269 -7.6931 -7.6930 -4.0388 -4.0386 -3.8556 -3.8556 -3.3197 -3.3180 -3.2166 -3.2157 -3.0463 -3.0454 -2.9960 -2.9953 -2.8623 -2.8613 -2.5406 -2.5403 -2.2549 -2.2547 -2.1246 -2.1245 -1.8992 -1.8989 -1.8241 -1.8239 4.2515 4.2518 4.8224 4.8248 4.8880 4.8908 5.0692 5.0709 5.1608 5.1636 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0976-0.4403 ( 8032 PWs) bands (ev): -39.9197 -39.9197 -39.9185 -39.9185 -21.2149 -21.2147 -21.2074 -21.2072 -20.8543 -20.8543 -20.8499 -20.8499 -20.8217 -20.8215 -20.8085 -20.8083 -8.3491 -8.3491 -7.8046 -7.8046 -7.6967 -7.6967 -7.6752 -7.6751 -3.8116 -3.8108 -3.6194 -3.6192 -3.4039 -3.4014 -3.2005 -3.1990 -3.0248 -3.0218 -2.7979 -2.7975 -2.6435 -2.6431 -2.3504 -2.3502 -2.2636 -2.2633 -2.0855 -2.0849 -1.9947 -1.9940 -1.8611 -1.8607 3.8649 3.8652 4.4416 4.4431 4.4965 4.4977 4.8664 4.8682 5.1496 5.1515 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0976-0.1258 ( 8008 PWs) bands (ev): -39.9199 -39.9199 -39.9183 -39.9183 -21.2154 -21.2152 -21.2055 -21.2054 -20.8537 -20.8537 -20.8477 -20.8477 -20.8241 -20.8240 -20.8065 -20.8064 -8.5490 -8.5490 -7.7898 -7.7898 -7.7556 -7.7556 -7.6391 -7.6390 -3.5447 -3.5422 -3.5081 -3.5051 -3.4677 -3.4637 -3.2448 -3.2417 -2.9348 -2.9327 -2.7669 -2.7666 -2.3624 -2.3620 -2.2771 -2.2769 -2.2377 -2.2376 -2.0469 -2.0458 -1.9515 -1.9500 -1.8533 -1.8522 3.7996 3.7998 3.9722 3.9727 4.1574 4.1577 4.7719 4.7736 5.0789 5.0820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1250 0.3774 ( 8024 PWs) bands (ev): -39.9197 -39.9197 -39.9185 -39.9185 -21.2145 -21.2144 -21.2073 -21.2071 -20.8539 -20.8538 -20.8494 -20.8494 -20.8216 -20.8214 -20.8087 -20.8086 -8.3893 -8.3893 -7.7985 -7.7985 -7.7617 -7.7617 -7.6658 -7.6657 -3.6943 -3.6933 -3.5814 -3.5810 -3.3673 -3.3666 -3.2094 -3.2090 -3.0182 -3.0182 -2.7149 -2.7143 -2.5735 -2.5731 -2.4364 -2.4364 -2.2595 -2.2594 -2.0462 -2.0457 -1.9729 -1.9726 -1.8724 -1.8722 3.9399 3.9402 3.9920 3.9924 4.3835 4.3835 4.8168 4.8180 5.1859 5.1874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1250 0.6919 ( 8048 PWs) bands (ev): -39.9194 -39.9194 -39.9188 -39.9188 -21.2138 -21.2135 -21.2101 -21.2099 -20.8551 -20.8551 -20.8522 -20.8522 -20.8183 -20.8180 -20.8116 -20.8114 -8.0574 -8.0574 -7.7613 -7.7613 -7.7403 -7.7403 -7.6928 -7.6928 -4.0684 -4.0683 -3.8517 -3.8515 -3.3083 -3.3080 -3.2168 -3.2167 -3.0937 -3.0935 -3.0026 -3.0026 -2.8357 -2.8353 -2.5579 -2.5578 -2.2581 -2.2579 -2.0569 -2.0566 -1.8883 -1.8883 -1.8590 -1.8589 4.4899 4.4901 4.5604 4.5606 4.8374 4.8381 4.9875 4.9875 5.3080 5.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1250 1.0065 ( 8046 PWs) bands (ev): -39.9192 -39.9192 -39.9190 -39.9190 -21.2127 -21.2125 -21.2118 -21.2116 -20.8554 -20.8554 -20.8531 -20.8531 -20.8163 -20.8158 -20.8135 -20.8134 -7.8645 -7.8645 -7.7804 -7.7804 -7.7499 -7.7499 -7.7301 -7.7300 -4.1123 -4.1123 -4.0441 -4.0441 -3.2994 -3.2990 -3.2819 -3.2817 -3.0953 -3.0953 -3.0904 -3.0903 -2.7550 -2.7550 -2.6704 -2.6703 -2.2107 -2.2106 -2.1564 -2.1562 -1.8373 -1.8373 -1.8278 -1.8277 4.8472 4.8474 4.8690 4.8690 4.9743 4.9752 4.9985 4.9987 5.2949 5.2974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1250-0.5661 ( 8040 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2142 -21.2140 -21.2089 -21.2087 -20.8547 -20.8547 -20.8512 -20.8512 -20.8197 -20.8195 -20.8103 -20.8101 -8.1991 -8.1991 -7.7634 -7.7634 -7.7439 -7.7439 -7.6857 -7.6856 -3.9472 -3.9468 -3.7203 -3.7200 -3.3204 -3.3204 -3.1452 -3.1450 -3.1384 -3.1383 -2.8694 -2.8692 -2.8066 -2.8060 -2.4999 -2.4999 -2.2665 -2.2663 -2.0080 -2.0076 -1.9313 -1.9312 -1.8909 -1.8906 4.2390 4.2394 4.3158 4.3162 4.6653 4.6656 4.9280 4.9286 5.2702 5.2793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1250-0.2516 ( 8012 PWs) bands (ev): -39.9198 -39.9198 -39.9185 -39.9185 -21.2146 -21.2145 -21.2064 -21.2063 -20.8534 -20.8534 -20.8484 -20.8483 -20.8226 -20.8224 -20.8079 -20.8078 -8.4836 -8.4836 -7.8415 -7.8415 -7.7593 -7.7593 -7.6512 -7.6512 -3.5542 -3.5525 -3.5264 -3.5260 -3.4095 -3.4082 -3.1852 -3.1852 -2.9420 -2.9419 -2.7024 -2.7019 -2.4091 -2.4090 -2.3686 -2.3681 -2.2484 -2.2484 -2.0869 -2.0863 -1.9695 -1.9692 -1.8649 -1.8646 3.8101 3.8103 3.8376 3.8379 4.2222 4.2222 4.7429 4.7442 5.1447 5.1473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1250 0.0629 ( 7996 PWs) bands (ev): -39.9198 -39.9198 -39.9184 -39.9184 -21.2146 -21.2146 -21.2057 -21.2057 -20.8529 -20.8529 -20.8475 -20.8475 -20.8233 -20.8232 -20.8073 -20.8073 -8.5581 -8.5581 -7.8808 -7.8808 -7.7567 -7.7567 -7.6383 -7.6383 -3.4899 -3.4898 -3.4852 -3.4838 -3.4531 -3.4519 -2.9899 -2.9899 -2.8746 -2.8745 -2.8239 -2.8238 -2.3864 -2.3864 -2.2245 -2.2243 -2.2235 -2.2235 -2.0254 -2.0249 -1.9463 -1.9462 -1.9209 -1.9206 3.7183 3.7183 3.7216 3.7216 4.0829 4.0829 4.6672 4.6676 5.1074 5.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3475 0.5661 ( 8036 PWs) bands (ev): -39.9195 -39.9195 -39.9188 -39.9188 -21.2136 -21.2134 -21.2094 -21.2092 -20.8543 -20.8543 -20.8514 -20.8513 -20.8188 -20.8186 -20.8111 -20.8110 -8.1451 -8.1450 -7.8702 -7.8702 -7.7290 -7.7289 -7.6891 -7.6891 -3.8776 -3.8772 -3.6889 -3.6885 -3.2760 -3.2730 -3.2286 -3.2261 -3.0499 -3.0479 -2.9175 -2.9169 -2.7308 -2.7305 -2.5471 -2.5468 -2.2508 -2.2504 -2.0331 -2.0329 -1.9390 -1.9384 -1.9251 -1.9245 3.9283 3.9286 4.5744 4.5747 4.6310 4.6312 4.9994 5.0003 5.2028 5.2058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3475 0.8807 ( 8059 PWs) bands (ev): -39.9193 -39.9193 -39.9189 -39.9189 -21.2135 -21.2132 -21.2107 -21.2105 -20.8552 -20.8552 -20.8526 -20.8526 -20.8176 -20.8173 -20.8122 -20.8121 -7.9913 -7.9912 -7.7801 -7.7801 -7.7311 -7.7310 -7.7008 -7.7007 -4.0972 -4.0971 -3.9115 -3.9114 -3.3044 -3.3038 -3.2457 -3.2454 -3.0823 -3.0822 -3.0437 -3.0435 -2.8221 -2.8218 -2.5907 -2.5907 -2.2500 -2.2498 -2.0839 -2.0836 -1.8720 -1.8719 -1.8464 -1.8463 4.5178 4.5181 4.7672 4.7677 4.8940 4.8946 5.0062 5.0067 5.2834 5.2846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3475 1.1952 ( 8041 PWs) bands (ev): -39.9194 -39.9194 -39.9188 -39.9188 -21.2135 -21.2134 -21.2100 -21.2099 -20.8548 -20.8548 -20.8520 -20.8520 -20.8182 -20.8180 -20.8116 -20.8115 -8.0549 -8.0549 -7.8504 -7.8504 -7.7118 -7.7116 -7.6960 -7.6959 -4.0020 -4.0019 -3.7901 -3.7900 -3.2834 -3.2813 -3.2494 -3.2478 -3.0524 -3.0512 -2.9952 -2.9944 -2.7939 -2.7936 -2.5711 -2.5709 -2.2635 -2.2632 -2.0251 -2.0249 -1.9207 -1.9206 -1.8883 -1.8881 4.1412 4.1415 4.7436 4.7443 4.8064 4.8074 5.0821 5.0832 5.1659 5.1677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3475-0.3774 ( 8022 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2136 -21.2135 -21.2083 -21.2082 -20.8535 -20.8534 -20.8501 -20.8501 -20.8198 -20.8197 -20.8103 -20.8103 -8.2922 -8.2922 -7.8996 -7.8995 -7.7535 -7.7534 -7.6778 -7.6777 -3.6643 -3.6635 -3.5721 -3.5705 -3.3091 -3.3052 -3.2143 -3.2113 -2.9438 -2.9413 -2.7908 -2.7905 -2.6036 -2.6035 -2.4866 -2.4862 -2.2075 -2.2072 -2.1233 -2.1230 -2.0142 -2.0141 -1.8837 -1.8835 3.7067 3.7070 4.1867 4.1873 4.4374 4.4375 4.8273 4.8284 5.1886 5.1901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3475-0.0629 ( 8034 PWs) bands (ev): -39.9196 -39.9196 -39.9186 -39.9186 -21.2135 -21.2134 -21.2073 -21.2073 -20.8526 -20.8526 -20.8488 -20.8487 -20.8208 -20.8207 -20.8098 -20.8097 -8.4336 -8.4336 -7.9603 -7.9603 -7.7483 -7.7483 -7.6651 -7.6651 -3.5382 -3.5359 -3.5109 -3.5075 -3.3201 -3.3195 -3.0507 -3.0485 -2.8565 -2.8549 -2.6626 -2.6622 -2.5450 -2.5450 -2.3385 -2.3378 -2.2054 -2.2053 -2.1479 -2.1476 -2.0018 -2.0016 -1.9062 -1.9061 3.6406 3.6409 3.7228 3.7231 4.2308 4.2309 4.6318 4.6325 5.1863 5.1882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3475 0.2516 ( 8025 PWs) bands (ev): -39.9196 -39.9196 -39.9187 -39.9187 -21.2135 -21.2135 -21.2077 -21.2077 -20.8530 -20.8530 -20.8494 -20.8493 -20.8203 -20.8202 -20.8100 -20.8100 -8.3704 -8.3704 -7.9290 -7.9290 -7.7543 -7.7542 -7.6710 -7.6710 -3.5873 -3.5862 -3.5063 -3.5013 -3.3245 -3.3204 -3.1910 -3.1876 -2.8561 -2.8538 -2.7255 -2.7245 -2.5592 -2.5590 -2.4087 -2.4081 -2.2087 -2.2083 -2.1477 -2.1472 -2.0352 -2.0351 -1.8769 -1.8768 3.6342 3.6344 3.9596 3.9601 4.3274 4.3275 4.7245 4.7255 5.1745 5.1754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.5426-0.1887 ( 8040 PWs) bands (ev): -39.9196 -39.9196 -39.9186 -39.9186 -21.2145 -21.2142 -21.2086 -21.2083 -20.8546 -20.8546 -20.8511 -20.8510 -20.8203 -20.8200 -20.8097 -20.8095 -8.2246 -8.2246 -7.8111 -7.8110 -7.7038 -7.7037 -7.6714 -7.6714 -3.9343 -3.9338 -3.7053 -3.7051 -3.3612 -3.3587 -3.1634 -3.1626 -3.0535 -3.0510 -2.8940 -2.8937 -2.7833 -2.7826 -2.4121 -2.4119 -2.2553 -2.2550 -2.1012 -2.1009 -1.9661 -1.9656 -1.8508 -1.8506 3.9820 3.9823 4.6171 4.6183 4.7364 4.7373 4.9172 4.9187 5.1643 5.1666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.5426 0.1258 ( 8040 PWs) bands (ev): -39.9196 -39.9196 -39.9186 -39.9186 -21.2146 -21.2143 -21.2085 -21.2083 -20.8547 -20.8547 -20.8511 -20.8511 -20.8204 -20.8201 -20.8096 -20.8094 -8.2316 -8.2316 -7.7878 -7.7877 -7.7003 -7.7002 -7.6733 -7.6732 -3.9596 -3.9591 -3.7203 -3.7201 -3.3592 -3.3575 -3.1591 -3.1584 -3.0803 -3.0782 -2.8806 -2.8803 -2.8027 -2.8022 -2.4122 -2.4120 -2.2575 -2.2573 -2.0989 -2.0986 -1.9566 -1.9561 -1.8354 -1.8352 4.0846 4.0850 4.5696 4.5706 4.6742 4.6749 4.9135 4.9145 5.1877 5.1897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.5426 0.4403 ( 8038 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2137 -21.2135 -21.2089 -21.2087 -20.8539 -20.8538 -20.8509 -20.8509 -20.8195 -20.8193 -20.8106 -20.8104 -8.1889 -8.1889 -7.9214 -7.9213 -7.7477 -7.7476 -7.6638 -7.6638 -3.7562 -3.7558 -3.6411 -3.6410 -3.3667 -3.3622 -3.1068 -3.1043 -3.0223 -3.0194 -2.8901 -2.8891 -2.7205 -2.7197 -2.3784 -2.3779 -2.2187 -2.2183 -2.1577 -2.1575 -2.0015 -2.0009 -1.9312 -1.9307 3.6875 3.6877 4.5496 4.5507 4.7753 4.7769 4.9291 4.9309 5.1688 5.1718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.5426-1.1323 ( 8044 PWs) bands (ev): -39.9194 -39.9194 -39.9189 -39.9189 -21.2126 -21.2125 -21.2093 -21.2093 -20.8530 -20.8529 -20.8507 -20.8506 -20.8180 -20.8180 -20.8121 -20.8120 -8.2062 -8.2062 -7.9885 -7.9885 -7.7633 -7.7633 -7.6842 -7.6841 -3.6263 -3.6261 -3.5435 -3.5409 -3.3230 -3.3192 -3.1169 -3.1152 -2.9509 -2.9486 -2.8068 -2.8057 -2.7173 -2.7159 -2.4352 -2.4347 -2.2041 -2.2039 -2.1651 -2.1648 -2.0028 -2.0023 -1.9087 -1.9082 3.6420 3.6423 4.1271 4.1274 4.5189 4.5191 4.7677 4.7683 5.2124 5.2131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.5426-0.8177 ( 8040 PWs) bands (ev): -39.9194 -39.9194 -39.9189 -39.9189 -21.2124 -21.2123 -21.2094 -21.2094 -20.8529 -20.8528 -20.8507 -20.8506 -20.8178 -20.8177 -20.8124 -20.8123 -8.2137 -8.2136 -7.9930 -7.9930 -7.7551 -7.7550 -7.6927 -7.6927 -3.6163 -3.6158 -3.5532 -3.5511 -3.2864 -3.2834 -3.1083 -3.1065 -2.9705 -2.9687 -2.7981 -2.7971 -2.6880 -2.6865 -2.4768 -2.4762 -2.2195 -2.2192 -2.1541 -2.1539 -1.9781 -1.9777 -1.9045 -1.9041 3.6823 3.6826 4.0095 4.0099 4.5212 4.5213 4.7381 4.7387 5.2280 5.2287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.5426-0.5032 ( 8045 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2135 -21.2133 -21.2090 -21.2088 -20.8537 -20.8536 -20.8509 -20.8508 -20.8192 -20.8191 -20.8109 -20.8107 -8.1848 -8.1848 -7.9435 -7.9435 -7.7588 -7.7587 -7.6646 -7.6645 -3.7053 -3.7045 -3.6264 -3.6261 -3.3705 -3.3663 -3.0913 -3.0884 -3.0202 -3.0160 -2.8773 -2.8764 -2.7150 -2.7141 -2.3645 -2.3639 -2.2101 -2.2099 -2.1694 -2.1691 -2.0186 -2.0180 -1.9356 -1.9351 3.6473 3.6475 4.5351 4.5367 4.6608 4.6627 4.8994 4.9008 5.1840 5.1855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3201 0.3145 ( 8029 PWs) bands (ev): -39.9197 -39.9197 -39.9185 -39.9185 -21.2150 -21.2148 -21.2072 -21.2070 -20.8542 -20.8542 -20.8497 -20.8497 -20.8220 -20.8218 -20.8082 -20.8080 -8.3639 -8.3639 -7.8223 -7.8223 -7.6949 -7.6948 -7.6717 -7.6717 -3.7696 -3.7694 -3.5959 -3.5958 -3.4471 -3.4429 -3.1775 -3.1767 -3.0003 -2.9960 -2.7669 -2.7668 -2.6605 -2.6602 -2.2775 -2.2772 -2.2723 -2.2720 -2.0815 -2.0805 -2.0266 -2.0261 -1.8948 -1.8938 3.7521 3.7522 4.4532 4.4535 4.6383 4.6400 4.8467 4.8502 5.1011 5.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3201 0.6290 ( 8028 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2136 -21.2134 -21.2092 -21.2090 -20.8540 -20.8539 -20.8514 -20.8513 -20.8190 -20.8188 -20.8110 -20.8108 -8.1526 -8.1526 -7.8977 -7.8977 -7.7605 -7.7603 -7.6646 -7.6645 -3.7943 -3.7938 -3.6810 -3.6809 -3.3776 -3.3735 -3.1383 -3.1359 -2.9710 -2.9695 -2.8963 -2.8949 -2.8242 -2.8228 -2.3789 -2.3783 -2.2367 -2.2364 -2.1838 -2.1837 -1.9550 -1.9544 -1.9079 -1.9076 3.7612 3.7614 4.6498 4.6528 4.7600 4.7635 4.9405 4.9426 5.1922 5.1946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.1951 0.3774 ( 8025 PWs) bands (ev): -39.9196 -39.9196 -39.9186 -39.9186 -21.2142 -21.2141 -21.2080 -21.2079 -20.8540 -20.8540 -20.8502 -20.8502 -20.8207 -20.8205 -20.8094 -20.8093 -8.2838 -8.2838 -7.8848 -7.8848 -7.7006 -7.7006 -7.6850 -7.6850 -3.7640 -3.7630 -3.6057 -3.6053 -3.3246 -3.3202 -3.2278 -3.2239 -2.9666 -2.9629 -2.8709 -2.8700 -2.5480 -2.5476 -2.4373 -2.4369 -2.2319 -2.2317 -2.1351 -2.1345 -2.0413 -2.0407 -1.8825 -1.8823 3.7150 3.7151 4.4205 4.4212 4.6501 4.6507 4.9233 4.9249 5.1499 5.1527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.1951 0.6919 ( 8044 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2137 -21.2136 -21.2092 -21.2091 -20.8543 -20.8542 -20.8512 -20.8512 -20.8191 -20.8189 -20.8108 -20.8108 -8.1542 -8.1542 -7.8921 -7.8921 -7.7207 -7.7206 -7.6831 -7.6831 -3.8644 -3.8640 -3.6757 -3.6755 -3.2811 -3.2783 -3.2181 -3.2156 -3.0293 -3.0269 -2.9332 -2.9322 -2.7058 -2.7057 -2.5299 -2.5296 -2.2318 -2.2315 -2.0601 -2.0599 -1.9582 -1.9579 -1.9244 -1.9240 3.8592 3.8594 4.5815 4.5817 4.6987 4.6994 5.0160 5.0171 5.1727 5.1766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.1951 1.0065 ( 8051 PWs) bands (ev): -39.9194 -39.9194 -39.9188 -39.9188 -21.2135 -21.2133 -21.2096 -21.2095 -20.8544 -20.8544 -20.8515 -20.8514 -20.8185 -20.8183 -20.8114 -20.8113 -8.1391 -8.1391 -7.8200 -7.8200 -7.7518 -7.7517 -7.7019 -7.7018 -3.8925 -3.8922 -3.7075 -3.7070 -3.2872 -3.2861 -3.2009 -3.1999 -3.1052 -3.1041 -2.8988 -2.8986 -2.7422 -2.7420 -2.5744 -2.5741 -2.2778 -2.2775 -2.0030 -2.0029 -1.9273 -1.9272 -1.9072 -1.9070 4.1048 4.1052 4.3361 4.3365 4.6957 4.6959 4.9584 4.9594 5.2363 5.2384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.1951-0.5661 ( 8045 PWs) bands (ev): -39.9196 -39.9196 -39.9187 -39.9187 -21.2139 -21.2138 -21.2087 -21.2086 -20.8542 -20.8541 -20.8509 -20.8509 -20.8197 -20.8196 -20.8103 -20.8102 -8.1927 -8.1927 -7.9117 -7.9117 -7.7061 -7.7060 -7.6805 -7.6804 -3.8283 -3.8281 -3.6476 -3.6476 -3.2998 -3.2966 -3.1830 -3.1807 -3.0261 -3.0247 -2.9273 -2.9267 -2.6317 -2.6313 -2.4911 -2.4908 -2.1994 -2.1990 -2.1259 -2.1256 -2.0017 -2.0014 -1.9128 -1.9126 3.7621 3.7623 4.5044 4.5047 4.8606 4.8615 5.0124 5.0136 5.0967 5.0988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.1951-0.2516 ( 8027 PWs) bands (ev): -39.9197 -39.9197 -39.9186 -39.9186 -21.2144 -21.2143 -21.2076 -21.2075 -20.8540 -20.8539 -20.8498 -20.8498 -20.8212 -20.8210 -20.8090 -20.8089 -8.3392 -8.3392 -7.8509 -7.8509 -7.7226 -7.7225 -7.6746 -7.6745 -3.7273 -3.7261 -3.5853 -3.5848 -3.3386 -3.3362 -3.2583 -3.2555 -2.9496 -2.9464 -2.8091 -2.8086 -2.5439 -2.5435 -2.4409 -2.4407 -2.2279 -2.2275 -2.1127 -2.1120 -2.0265 -2.0259 -1.8677 -1.8675 3.7457 3.7459 4.3770 4.3801 4.4091 4.4116 4.8722 4.8740 5.1683 5.1715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.1951 0.0629 ( 8020 PWs) bands (ev): -39.9197 -39.9197 -39.9185 -39.9185 -21.2145 -21.2144 -21.2073 -21.2071 -20.8539 -20.8539 -20.8494 -20.8494 -20.8216 -20.8214 -20.8087 -20.8086 -8.3860 -8.3860 -7.8045 -7.8045 -7.7567 -7.7566 -7.6663 -7.6663 -3.6965 -3.6955 -3.5809 -3.5804 -3.3649 -3.3641 -3.2183 -3.2167 -3.0092 -3.0078 -2.7225 -2.7218 -2.5706 -2.5702 -2.4377 -2.4376 -2.2556 -2.2555 -2.0514 -2.0509 -1.9790 -1.9786 -1.8705 -1.8702 3.8865 3.8869 4.0589 4.0595 4.3838 4.3839 4.8208 4.8221 5.1819 5.1850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000-0.0274 0.5661 ( 8036 PWs) bands (ev): -39.9195 -39.9195 -39.9188 -39.9188 -21.2136 -21.2134 -21.2094 -21.2092 -20.8543 -20.8543 -20.8514 -20.8513 -20.8188 -20.8186 -20.8111 -20.8110 -8.1451 -8.1451 -7.8702 -7.8702 -7.7289 -7.7288 -7.6892 -7.6891 -3.8776 -3.8772 -3.6888 -3.6885 -3.2760 -3.2730 -3.2286 -3.2261 -3.0499 -3.0479 -2.9175 -2.9169 -2.7308 -2.7305 -2.5471 -2.5468 -2.2507 -2.2504 -2.0331 -2.0329 -1.9390 -1.9385 -1.9251 -1.9245 3.9283 3.9286 4.5744 4.5747 4.6310 4.6312 4.9994 5.0003 5.2027 5.2058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000-0.0274 0.8807 ( 8059 PWs) bands (ev): -39.9193 -39.9193 -39.9189 -39.9189 -21.2135 -21.2132 -21.2107 -21.2105 -20.8552 -20.8552 -20.8526 -20.8526 -20.8176 -20.8173 -20.8122 -20.8121 -7.9913 -7.9913 -7.7800 -7.7800 -7.7311 -7.7310 -7.7008 -7.7007 -4.0972 -4.0971 -3.9115 -3.9114 -3.3044 -3.3039 -3.2457 -3.2454 -3.0823 -3.0822 -3.0437 -3.0435 -2.8221 -2.8218 -2.5908 -2.5907 -2.2500 -2.2498 -2.0839 -2.0836 -1.8720 -1.8719 -1.8464 -1.8463 4.5178 4.5181 4.7673 4.7677 4.8940 4.8946 5.0062 5.0067 5.2833 5.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000-0.0274 1.1952 ( 8041 PWs) bands (ev): -39.9194 -39.9194 -39.9188 -39.9188 -21.2135 -21.2134 -21.2100 -21.2099 -20.8548 -20.8548 -20.8520 -20.8520 -20.8182 -20.8180 -20.8116 -20.8115 -8.0548 -8.0548 -7.8504 -7.8504 -7.7119 -7.7117 -7.6960 -7.6958 -4.0020 -4.0019 -3.7901 -3.7900 -3.2834 -3.2813 -3.2494 -3.2478 -3.0524 -3.0512 -2.9951 -2.9943 -2.7939 -2.7936 -2.5711 -2.5709 -2.2636 -2.2633 -2.0251 -2.0249 -1.9207 -1.9206 -1.8883 -1.8881 4.1412 4.1415 4.7436 4.7443 4.8064 4.8074 5.0821 5.0832 5.1657 5.1679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000-0.0274-0.3774 ( 8022 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2136 -21.2135 -21.2083 -21.2082 -20.8535 -20.8534 -20.8501 -20.8501 -20.8198 -20.8197 -20.8103 -20.8103 -8.2922 -8.2922 -7.8995 -7.8995 -7.7536 -7.7535 -7.6777 -7.6777 -3.6643 -3.6636 -3.5722 -3.5705 -3.3091 -3.3052 -3.2143 -3.2113 -2.9438 -2.9413 -2.7908 -2.7905 -2.6036 -2.6035 -2.4866 -2.4861 -2.2075 -2.2073 -2.1232 -2.1230 -2.0142 -2.0141 -1.8837 -1.8835 3.7068 3.7070 4.1867 4.1872 4.4374 4.4375 4.8273 4.8284 5.1886 5.1901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000-0.0274-0.0629 ( 8034 PWs) bands (ev): -39.9196 -39.9196 -39.9186 -39.9186 -21.2135 -21.2134 -21.2073 -21.2073 -20.8526 -20.8526 -20.8488 -20.8487 -20.8208 -20.8207 -20.8098 -20.8097 -8.4336 -8.4336 -7.9603 -7.9602 -7.7483 -7.7483 -7.6651 -7.6651 -3.5382 -3.5359 -3.5109 -3.5075 -3.3201 -3.3195 -3.0507 -3.0485 -2.8565 -2.8548 -2.6626 -2.6622 -2.5450 -2.5450 -2.3385 -2.3378 -2.2054 -2.2053 -2.1479 -2.1475 -2.0018 -2.0016 -1.9062 -1.9061 3.6406 3.6409 3.7227 3.7231 4.2308 4.2308 4.6317 4.6325 5.1848 5.1890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000-0.0274 0.2516 ( 8025 PWs) bands (ev): -39.9196 -39.9196 -39.9187 -39.9187 -21.2135 -21.2135 -21.2077 -21.2077 -20.8530 -20.8530 -20.8494 -20.8493 -20.8203 -20.8202 -20.8100 -20.8100 -8.3704 -8.3704 -7.9291 -7.9291 -7.7542 -7.7541 -7.6710 -7.6710 -3.5872 -3.5862 -3.5064 -3.5013 -3.3245 -3.3204 -3.1909 -3.1876 -2.8562 -2.8538 -2.7255 -2.7245 -2.5592 -2.5591 -2.4087 -2.4082 -2.2086 -2.2082 -2.1478 -2.1473 -2.0351 -2.0351 -1.8769 -1.8768 3.6342 3.6343 3.9596 3.9602 4.3274 4.3275 4.7245 4.7255 5.1747 5.1758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000-0.2499 0.7548 ( 8034 PWs) bands (ev): -39.9192 -39.9192 -39.9190 -39.9190 -21.2126 -21.2125 -21.2114 -21.2114 -20.8548 -20.8547 -20.8532 -20.8531 -20.8160 -20.8157 -20.8136 -20.8135 -7.9051 -7.9051 -7.8140 -7.8140 -7.7553 -7.7552 -7.7315 -7.7315 -4.0410 -4.0409 -3.9548 -3.9546 -3.2890 -3.2888 -3.2724 -3.2721 -3.0853 -3.0852 -3.0325 -3.0324 -2.7301 -2.7296 -2.6912 -2.6908 -2.2587 -2.2585 -2.1319 -2.1319 -1.8493 -1.8492 -1.8273 -1.8272 4.5715 4.5718 4.6021 4.6024 4.9836 4.9843 5.1454 5.1460 5.1834 5.1843 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000-0.2499 1.0694 ( 8034 PWs) bands (ev): -39.9192 -39.9192 -39.9190 -39.9190 -21.2125 -21.2124 -21.2117 -21.2116 -20.8549 -20.8549 -20.8534 -20.8534 -20.8158 -20.8154 -20.8138 -20.8137 -7.8651 -7.8651 -7.8068 -7.8068 -7.7527 -7.7527 -7.7324 -7.7323 -4.0798 -4.0797 -4.0185 -4.0184 -3.2865 -3.2864 -3.2702 -3.2700 -3.0950 -3.0949 -3.0606 -3.0605 -2.7340 -2.7337 -2.7061 -2.7058 -2.2401 -2.2400 -2.1494 -2.1494 -1.8372 -1.8371 -1.8200 -1.8199 4.7044 4.7045 4.7344 4.7347 5.0058 5.0066 5.1343 5.1352 5.2066 5.2077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000-0.2499 1.3839 ( 8032 PWs) bands (ev): -39.9193 -39.9193 -39.9189 -39.9189 -21.2125 -21.2124 -21.2101 -21.2101 -20.8536 -20.8535 -20.8516 -20.8515 -20.8171 -20.8170 -20.8128 -20.8128 -8.1171 -8.1171 -7.9229 -7.9229 -7.7494 -7.7494 -7.7176 -7.7176 -3.7419 -3.7417 -3.6551 -3.6544 -3.2841 -3.2838 -3.1995 -3.1993 -3.0438 -3.0437 -2.8781 -2.8778 -2.6622 -2.6617 -2.6113 -2.6105 -2.2688 -2.2686 -2.1231 -2.1229 -1.8993 -1.8991 -1.8874 -1.8871 4.0234 4.0238 4.0510 4.0514 4.7001 4.7001 4.8595 4.8603 5.2534 5.2539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000-0.2499-0.1887 ( 8023 PWs) bands (ev): -39.9194 -39.9194 -39.9189 -39.9189 -21.2120 -21.2120 -21.2087 -21.2087 -20.8518 -20.8517 -20.8496 -20.8496 -20.8181 -20.8181 -20.8123 -20.8123 -8.3334 -8.3334 -8.0847 -8.0847 -7.7322 -7.7322 -7.6883 -7.6883 -3.5394 -3.5391 -3.5326 -3.5323 -3.1581 -3.1576 -2.9190 -2.9187 -2.8480 -2.8476 -2.7353 -2.7349 -2.5764 -2.5760 -2.4002 -2.3995 -2.1823 -2.1823 -2.1676 -2.1675 -2.0177 -2.0176 -1.9614 -1.9612 3.5938 3.5940 3.6001 3.6003 4.3114 4.3115 4.5215 4.5220 5.2510 5.2516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000-0.2499 0.1258 ( 8023 PWs) bands (ev): -39.9194 -39.9194 -39.9189 -39.9189 -21.2119 -21.2119 -21.2086 -21.2086 -20.8515 -20.8515 -20.8494 -20.8494 -20.8182 -20.8182 -20.8123 -20.8123 -8.3557 -8.3557 -8.1027 -8.1027 -7.7300 -7.7300 -7.6847 -7.6847 -3.5363 -3.5361 -3.5322 -3.5320 -3.1475 -3.1471 -2.8536 -2.8534 -2.8051 -2.8047 -2.7268 -2.7265 -2.5856 -2.5853 -2.3412 -2.3406 -2.1779 -2.1779 -2.1722 -2.1721 -2.0258 -2.0258 -1.9902 -1.9900 3.5563 3.5564 3.5594 3.5595 4.2653 4.2653 4.4799 4.4802 5.2503 5.2512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000-0.2499 0.4403 ( 8042 PWs) bands (ev): -39.9193 -39.9193 -39.9189 -39.9189 -21.2124 -21.2123 -21.2098 -21.2098 -20.8532 -20.8531 -20.8511 -20.8510 -20.8174 -20.8173 -20.8127 -20.8127 -8.1707 -8.1706 -7.9602 -7.9602 -7.7459 -7.7459 -7.7114 -7.7114 -3.6615 -3.6612 -3.6069 -3.6061 -3.2749 -3.2748 -3.1355 -3.1351 -3.0373 -3.0372 -2.8377 -2.8373 -2.6370 -2.6365 -2.5843 -2.5834 -2.2534 -2.2532 -2.1332 -2.1330 -1.9251 -1.9248 -1.8944 -1.8941 3.9068 3.9072 3.9308 3.9312 4.6121 4.6122 4.7836 4.7845 5.2551 5.2570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.6401 0.3145 ( 8041 PWs) bands (ev): -39.9194 -39.9194 -39.9189 -39.9189 -21.2132 -21.2129 -21.2102 -21.2100 -20.8541 -20.8540 -20.8523 -20.8522 -20.8176 -20.8173 -20.8123 -20.8120 -8.0493 -8.0493 -7.8811 -7.8811 -7.7609 -7.7607 -7.6888 -7.6888 -3.8809 -3.8805 -3.7686 -3.7686 -3.3397 -3.3370 -3.2100 -3.2082 -2.9906 -2.9900 -2.9230 -2.9220 -2.8596 -2.8573 -2.4969 -2.4964 -2.2281 -2.2280 -2.2046 -2.2044 -1.9047 -1.9043 -1.8484 -1.8482 3.9850 3.9854 4.6413 4.6425 4.8082 4.8095 5.0085 5.0103 5.2315 5.2351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.6401 0.6290 ( 8032 PWs) bands (ev): -39.9193 -39.9193 -39.9190 -39.9190 -21.2117 -21.2115 -21.2100 -21.2098 -20.8523 -20.8522 -20.8508 -20.8507 -20.8168 -20.8166 -20.8135 -20.8133 -8.1603 -8.1602 -8.0999 -8.0999 -7.7591 -7.7590 -7.6877 -7.6877 -3.6000 -3.5998 -3.4856 -3.4836 -3.2717 -3.2707 -3.0307 -3.0300 -2.9316 -2.9297 -2.8206 -2.8190 -2.7322 -2.7303 -2.3819 -2.3813 -2.2004 -2.2003 -2.1699 -2.1694 -2.0316 -2.0310 -1.9301 -1.9296 3.5654 3.5656 3.9815 3.9818 4.5226 4.5230 4.6464 4.6469 5.2272 5.2286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.4176 0.1887 ( 8040 PWs) bands (ev): -39.9196 -39.9196 -39.9186 -39.9186 -21.2145 -21.2142 -21.2086 -21.2083 -20.8546 -20.8546 -20.8511 -20.8510 -20.8203 -20.8200 -20.8097 -20.8095 -8.2246 -8.2246 -7.8111 -7.8111 -7.7038 -7.7037 -7.6714 -7.6713 -3.9342 -3.9338 -3.7052 -3.7051 -3.3612 -3.3587 -3.1634 -3.1626 -3.0535 -3.0510 -2.8940 -2.8937 -2.7833 -2.7827 -2.4122 -2.4119 -2.2552 -2.2550 -2.1012 -2.1009 -1.9661 -1.9656 -1.8508 -1.8506 3.9820 3.9823 4.6171 4.6183 4.7364 4.7373 4.9172 4.9187 5.1644 5.1667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.4176 0.5032 ( 8045 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2135 -21.2133 -21.2090 -21.2088 -20.8537 -20.8536 -20.8509 -20.8508 -20.8192 -20.8191 -20.8109 -20.8107 -8.1849 -8.1849 -7.9435 -7.9435 -7.7587 -7.7586 -7.6646 -7.6645 -3.7052 -3.7044 -3.6263 -3.6261 -3.3705 -3.3663 -3.0913 -3.0884 -3.0202 -3.0160 -2.8774 -2.8765 -2.7150 -2.7142 -2.3646 -2.3639 -2.2100 -2.2099 -2.1693 -2.1691 -2.0187 -2.0180 -1.9356 -1.9351 3.6473 3.6475 4.5351 4.5367 4.6608 4.6627 4.8993 4.9008 5.1838 5.1856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.4176 0.8177 ( 8040 PWs) bands (ev): -39.9194 -39.9194 -39.9189 -39.9189 -21.2124 -21.2123 -21.2094 -21.2094 -20.8529 -20.8528 -20.8507 -20.8506 -20.8178 -20.8177 -20.8124 -20.8123 -8.2137 -8.2137 -7.9930 -7.9930 -7.7550 -7.7549 -7.6928 -7.6927 -3.6162 -3.6158 -3.5533 -3.5511 -3.2863 -3.2834 -3.1083 -3.1064 -2.9706 -2.9688 -2.7981 -2.7971 -2.6880 -2.6865 -2.4769 -2.4763 -2.2195 -2.2192 -2.1541 -2.1539 -1.9782 -1.9778 -1.9045 -1.9041 3.6823 3.6826 4.0095 4.0099 4.5211 4.5213 4.7381 4.7387 5.2279 5.2286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.4176-0.7548 ( 8044 PWs) bands (ev): -39.9194 -39.9194 -39.9189 -39.9189 -21.2126 -21.2125 -21.2093 -21.2093 -20.8530 -20.8529 -20.8507 -20.8506 -20.8181 -20.8180 -20.8121 -20.8120 -8.2062 -8.2062 -7.9885 -7.9885 -7.7634 -7.7634 -7.6841 -7.6841 -3.6264 -3.6262 -3.5435 -3.5409 -3.3230 -3.3192 -3.1170 -3.1152 -2.9509 -2.9485 -2.8068 -2.8056 -2.7172 -2.7159 -2.4352 -2.4346 -2.2042 -2.2039 -2.1651 -2.1648 -2.0027 -2.0023 -1.9087 -1.9082 3.6421 3.6423 4.1271 4.1274 4.5189 4.5191 4.7677 4.7683 5.2124 5.2133 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.4176-0.4403 ( 8038 PWs) bands (ev): -39.9195 -39.9195 -39.9187 -39.9187 -21.2137 -21.2135 -21.2089 -21.2087 -20.8539 -20.8538 -20.8509 -20.8509 -20.8195 -20.8193 -20.8106 -20.8104 -8.1888 -8.1888 -7.9214 -7.9214 -7.7478 -7.7477 -7.6638 -7.6638 -3.7562 -3.7558 -3.6411 -3.6410 -3.3667 -3.3622 -3.1069 -3.1044 -3.0223 -3.0194 -2.8901 -2.8890 -2.7205 -2.7197 -2.3783 -2.3778 -2.2187 -2.2183 -2.1577 -2.1576 -2.0015 -2.0008 -1.9312 -1.9307 3.6875 3.6877 4.5496 4.5507 4.7753 4.7768 4.9292 4.9309 5.1694 5.1718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.4176-0.1258 ( 8040 PWs) bands (ev): -39.9196 -39.9196 -39.9186 -39.9186 -21.2146 -21.2143 -21.2085 -21.2083 -20.8547 -20.8547 -20.8511 -20.8511 -20.8204 -20.8201 -20.8096 -20.8094 -8.2316 -8.2316 -7.7878 -7.7877 -7.7003 -7.7002 -7.6733 -7.6733 -3.9596 -3.9591 -3.7203 -3.7201 -3.3592 -3.3575 -3.1591 -3.1585 -3.0802 -3.0782 -2.8806 -2.8803 -2.8027 -2.8022 -2.4122 -2.4120 -2.2575 -2.2573 -2.0989 -2.0986 -1.9566 -1.9562 -1.8354 -1.8352 4.0847 4.0850 4.5696 4.5705 4.6742 4.6749 4.9134 4.9145 5.1877 5.1895 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is -0.3207 ev ! total energy = -194.48666488 Ry Harris-Foulkes estimate = -194.48666488 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -124.22947596 Ry hartree contribution = 69.68544778 Ry xc contribution = -48.16976561 Ry ewald contribution = -91.77287109 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CaxBH4x2.save init_run : 29.43s CPU 15.43s WALL ( 1 calls) electrons : 718.55s CPU 395.50s WALL ( 1 calls) Called by init_run: wfcinit : 28.05s CPU 14.59s WALL ( 1 calls) potinit : 0.34s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 635.01s CPU 351.27s WALL ( 9 calls) sum_band : 80.46s CPU 42.32s WALL ( 9 calls) v_of_rho : 0.37s CPU 0.19s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.35s CPU 0.18s WALL ( 10 calls) newd : 2.34s CPU 1.48s WALL ( 10 calls) mix_rho : 0.19s CPU 0.11s WALL ( 9 calls) Called by c_bands: init_us_2 : 2.12s CPU 1.21s WALL ( 2584 calls) cegterg : 619.08s CPU 343.04s WALL ( 1224 calls) Called by sum_band: sum_band:bec : 11.46s CPU 5.69s WALL ( 1224 calls) addusdens : 1.22s CPU 0.84s WALL ( 9 calls) Called by *egterg: h_psi : 363.38s CPU 194.75s WALL ( 8999 calls) s_psi : 22.14s CPU 11.45s WALL ( 8999 calls) g_psi : 0.87s CPU 0.44s WALL ( 7639 calls) cdiaghg : 179.96s CPU 105.97s WALL ( 8863 calls) cegterg:over : 29.28s CPU 15.86s WALL ( 7639 calls) cegterg:upda : 25.02s CPU 14.49s WALL ( 7639 calls) cegterg:last : 5.41s CPU 3.57s WALL ( 1342 calls) cdiaghg:chol : 9.87s CPU 5.95s WALL ( 8863 calls) cdiaghg:inve : 6.23s CPU 3.79s WALL ( 8863 calls) cdiaghg:para : 10.46s CPU 6.46s WALL ( 17726 calls) Called by h_psi: h_psi:vloc : 310.10s CPU 166.79s WALL ( 8999 calls) h_psi:vnl : 51.79s CPU 27.20s WALL ( 8999 calls) add_vuspsi : 27.08s CPU 14.07s WALL ( 8999 calls) General routines calbec : 32.01s CPU 16.97s WALL ( 10223 calls) fft : 0.74s CPU 0.43s WALL ( 294 calls) ffts : 0.05s CPU 0.03s WALL ( 76 calls) fftw : 315.76s CPU 169.14s WALL ( 1068936 calls) interpolate : 0.24s CPU 0.13s WALL ( 76 calls) Parallel routines fft_scatter : 191.70s CPU 102.41s WALL ( 1069306 calls) PWSCF : 12m40.18s CPU 7m11.39s WALL This run was terminated on: 18:54:38 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=