Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:58: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 37 11 1801 888 146 Max 61 38 12 1804 911 150 Sum 2165 1355 407 64913 32521 5301 bravais-lattice index = 14 lattice parameter (alat) = 10.0907 a.u. unit-cell volume = 680.1362 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 10.090672 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.541295 celldm(5)= 0.541295 celldm(6)= 0.541295 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.541295 0.840833 0.000000 ) a(3) = ( 0.541295 0.295296 0.787274 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.643760 -0.446090 ) b(2) = ( 0.000000 1.189297 -0.446090 ) b(3) = ( 0.000000 0.000000 1.270206 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Fe 8.00 55.84500 Fe( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2117010), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4234019), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6351029), wk = 0.0046296 k( 5) = ( 0.0000000 0.1982161 -0.0743483), wk = 0.0092593 k( 6) = ( 0.0000000 0.1982161 0.1373527), wk = 0.0092593 k( 7) = ( 0.0000000 0.1982161 0.3490537), wk = 0.0092593 k( 8) = ( 0.0000000 0.1982161 -0.7094511), wk = 0.0092593 k( 9) = ( 0.0000000 0.1982161 -0.4977502), wk = 0.0092593 k( 10) = ( 0.0000000 0.1982161 -0.2860492), wk = 0.0092593 k( 11) = ( 0.0000000 0.3964322 -0.1486965), wk = 0.0092593 k( 12) = ( 0.0000000 0.3964322 0.0630044), wk = 0.0092593 k( 13) = ( 0.0000000 0.3964322 0.2747054), wk = 0.0092593 k( 14) = ( 0.0000000 0.3964322 -0.7837994), wk = 0.0092593 k( 15) = ( 0.0000000 0.3964322 -0.5720985), wk = 0.0092593 k( 16) = ( 0.0000000 0.3964322 -0.3603975), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5946484 0.2230448), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5946484 0.4347458), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5946484 0.6464467), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5946484 -0.4120581), wk = 0.0046296 k( 21) = ( 0.1666667 -0.1072933 -0.0743483), wk = 0.0092593 k( 22) = ( 0.1666667 -0.1072933 0.1373527), wk = 0.0092593 k( 23) = ( 0.1666667 -0.1072933 0.3490537), wk = 0.0092593 k( 24) = ( 0.1666667 -0.1072933 -0.7094511), wk = 0.0092593 k( 25) = ( 0.1666667 -0.1072933 -0.4977502), wk = 0.0092593 k( 26) = ( 0.1666667 -0.1072933 -0.2860492), wk = 0.0092593 k( 27) = ( 0.1666667 0.0909228 -0.1486965), wk = 0.0092593 k( 28) = ( 0.1666667 0.0909228 0.0630044), wk = 0.0092593 k( 29) = ( 0.1666667 0.0909228 0.2747054), wk = 0.0092593 k( 30) = ( 0.1666667 0.0909228 -0.7837994), wk = 0.0092593 k( 31) = ( 0.1666667 0.0909228 -0.5720985), wk = 0.0092593 k( 32) = ( 0.1666667 0.0909228 -0.3603975), wk = 0.0092593 k( 33) = ( 0.1666667 0.2891389 -0.2230448), wk = 0.0092593 k( 34) = ( 0.1666667 0.2891389 -0.0113438), wk = 0.0092593 k( 35) = ( 0.1666667 0.2891389 0.2003571), wk = 0.0092593 k( 36) = ( 0.1666667 0.2891389 -0.8581477), wk = 0.0092593 k( 37) = ( 0.1666667 0.2891389 -0.6464467), wk = 0.0092593 k( 38) = ( 0.1666667 0.2891389 -0.4347458), wk = 0.0092593 k( 39) = ( 0.1666667 -0.7019417 0.1486965), wk = 0.0092593 k( 40) = ( 0.1666667 -0.7019417 0.3603975), wk = 0.0092593 k( 41) = ( 0.1666667 -0.7019417 0.5720985), wk = 0.0092593 k( 42) = ( 0.1666667 -0.7019417 -0.4864063), wk = 0.0092593 k( 43) = ( 0.1666667 -0.7019417 -0.2747054), wk = 0.0092593 k( 44) = ( 0.1666667 -0.7019417 -0.0630044), wk = 0.0092593 k( 45) = ( 0.1666667 -0.5037256 0.0743483), wk = 0.0092593 k( 46) = ( 0.1666667 -0.5037256 0.2860492), wk = 0.0092593 k( 47) = ( 0.1666667 -0.5037256 0.4977502), wk = 0.0092593 k( 48) = ( 0.1666667 -0.5037256 -0.5607546), wk = 0.0092593 k( 49) = ( 0.1666667 -0.5037256 -0.3490537), wk = 0.0092593 k( 50) = ( 0.1666667 -0.5037256 -0.1373527), wk = 0.0092593 k( 51) = ( 0.1666667 -0.3055094 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.3055094 0.2117010), wk = 0.0092593 k( 53) = ( 0.1666667 -0.3055094 0.4234019), wk = 0.0092593 k( 54) = ( 0.1666667 -0.3055094 -0.6351029), wk = 0.0092593 k( 55) = ( 0.1666667 -0.3055094 -0.4234019), wk = 0.0092593 k( 56) = ( 0.1666667 -0.3055094 -0.2117010), wk = 0.0092593 k( 57) = ( 0.3333333 -0.2145866 -0.1486965), wk = 0.0092593 k( 58) = ( 0.3333333 -0.2145866 0.0630044), wk = 0.0092593 k( 59) = ( 0.3333333 -0.2145866 0.2747054), wk = 0.0092593 k( 60) = ( 0.3333333 -0.2145866 -0.7837994), wk = 0.0092593 k( 61) = ( 0.3333333 -0.2145866 -0.5720985), wk = 0.0092593 k( 62) = ( 0.3333333 -0.2145866 -0.3603975), wk = 0.0092593 k( 63) = ( 0.3333333 -0.0163705 -0.2230448), wk = 0.0092593 k( 64) = ( 0.3333333 -0.0163705 -0.0113438), wk = 0.0092593 k( 65) = ( 0.3333333 -0.0163705 0.2003571), wk = 0.0092593 k( 66) = ( 0.3333333 -0.0163705 -0.8581477), wk = 0.0092593 k( 67) = ( 0.3333333 -0.0163705 -0.6464467), wk = 0.0092593 k( 68) = ( 0.3333333 -0.0163705 -0.4347458), wk = 0.0092593 k( 69) = ( 0.3333333 0.1818456 -0.2973931), wk = 0.0092593 k( 70) = ( 0.3333333 0.1818456 -0.0856921), wk = 0.0092593 k( 71) = ( 0.3333333 0.1818456 0.1260089), wk = 0.0092593 k( 72) = ( 0.3333333 0.1818456 -0.9324959), wk = 0.0092593 k( 73) = ( 0.3333333 0.1818456 -0.7207950), wk = 0.0092593 k( 74) = ( 0.3333333 0.1818456 -0.5090940), wk = 0.0092593 k( 75) = ( 0.3333333 -0.8092350 0.0743483), wk = 0.0092593 k( 76) = ( 0.3333333 -0.8092350 0.2860492), wk = 0.0092593 k( 77) = ( 0.3333333 -0.8092350 0.4977502), wk = 0.0092593 k( 78) = ( 0.3333333 -0.8092350 -0.5607546), wk = 0.0092593 k( 79) = ( 0.3333333 -0.8092350 -0.3490537), wk = 0.0092593 k( 80) = ( 0.3333333 -0.8092350 -0.1373527), wk = 0.0092593 k( 81) = ( 0.3333333 -0.6110189 -0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.6110189 0.2117010), wk = 0.0092593 k( 83) = ( 0.3333333 -0.6110189 0.4234019), wk = 0.0092593 k( 84) = ( 0.3333333 -0.6110189 -0.6351029), wk = 0.0092593 k( 85) = ( 0.3333333 -0.6110189 -0.4234019), wk = 0.0092593 k( 86) = ( 0.3333333 -0.6110189 -0.2117010), wk = 0.0092593 k( 87) = ( 0.3333333 -0.4128027 -0.0743483), wk = 0.0092593 k( 88) = ( 0.3333333 -0.4128027 0.1373527), wk = 0.0092593 k( 89) = ( 0.3333333 -0.4128027 0.3490537), wk = 0.0092593 k( 90) = ( 0.3333333 -0.4128027 -0.7094511), wk = 0.0092593 k( 91) = ( 0.3333333 -0.4128027 -0.4977502), wk = 0.0092593 k( 92) = ( 0.3333333 -0.4128027 -0.2860492), wk = 0.0092593 k( 93) = ( -0.5000000 0.3218799 0.2230448), wk = 0.0046296 k( 94) = ( -0.5000000 0.3218799 0.4347458), wk = 0.0092593 k( 95) = ( -0.5000000 0.3218799 0.6464467), wk = 0.0092593 k( 96) = ( -0.5000000 0.3218799 -0.4120581), wk = 0.0046296 k( 97) = ( -0.5000000 0.5200960 0.1486965), wk = 0.0092593 k( 98) = ( -0.5000000 0.5200960 0.3603975), wk = 0.0092593 k( 99) = ( -0.5000000 0.5200960 0.5720985), wk = 0.0092593 k( 100) = ( -0.5000000 0.5200960 -0.4864063), wk = 0.0092593 k( 101) = ( -0.5000000 0.5200960 -0.2747054), wk = 0.0092593 k( 102) = ( -0.5000000 0.5200960 -0.0630044), wk = 0.0092593 k( 103) = ( -0.5000000 0.7183122 0.0743483), wk = 0.0092593 k( 104) = ( -0.5000000 0.7183122 0.2860492), wk = 0.0092593 k( 105) = ( -0.5000000 0.7183122 0.4977502), wk = 0.0092593 k( 106) = ( -0.5000000 0.7183122 -0.5607546), wk = 0.0092593 k( 107) = ( -0.5000000 0.7183122 -0.3490537), wk = 0.0092593 k( 108) = ( -0.5000000 0.7183122 -0.1373527), wk = 0.0092593 k( 109) = ( -0.5000000 -0.2727684 0.4460896), wk = 0.0046296 k( 110) = ( -0.5000000 -0.2727684 0.6577906), wk = 0.0092593 k( 111) = ( -0.5000000 -0.2727684 0.8694915), wk = 0.0092593 k( 112) = ( -0.5000000 -0.2727684 -0.1890133), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0092593 k( 26) = ( 0.1666667 -0.0000000 -0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 k( 28) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 29) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 30) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 33) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 35) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 36) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 k( 38) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 k( 57) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.0000000 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0092593 k( 62) = ( 0.3333333 -0.0000000 -0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 64) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 65) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 66) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 67) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 k( 68) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 k( 69) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 70) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 71) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 72) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 73) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 74) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 k( 93) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0046296 k( 94) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 95) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 96) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 97) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0092593 k( 98) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 99) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 100) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 101) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 102) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 103) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 104) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 105) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 106) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 107) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 k( 108) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 64913 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 32521 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 242, 70) NL pseudopotentials 0.28 Mb ( 121, 152) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1804) G-vector shells 0.01 Mb ( 1486) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 242, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.32 Mb ( 152, 2, 70) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 57.99893, renormalised to 58.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 54.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 22.4 secs total energy = -413.83540174 Ry Harris-Foulkes estimate = -415.17144455 Ry estimated scf accuracy < 1.73033262 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 3.1 total cpu time spent up to now is 44.1 secs total energy = -410.86832341 Ry Harris-Foulkes estimate = -418.10330227 Ry estimated scf accuracy < 32.07833251 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 3.0 total cpu time spent up to now is 64.5 secs total energy = -414.84738290 Ry Harris-Foulkes estimate = -414.95469930 Ry estimated scf accuracy < 0.55467729 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 77.9 secs total energy = -414.83190229 Ry Harris-Foulkes estimate = -414.87192148 Ry estimated scf accuracy < 0.22320713 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 1.9 total cpu time spent up to now is 92.3 secs total energy = -414.80207308 Ry Harris-Foulkes estimate = -414.87237596 Ry estimated scf accuracy < 1.50597042 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 1.0 total cpu time spent up to now is 105.7 secs total energy = -414.82298933 Ry Harris-Foulkes estimate = -414.84683687 Ry estimated scf accuracy < 0.36601749 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 1.0 total cpu time spent up to now is 119.1 secs total energy = -414.83172732 Ry Harris-Foulkes estimate = -414.83349515 Ry estimated scf accuracy < 0.00935271 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-05, avg # of iterations = 2.1 total cpu time spent up to now is 134.3 secs total energy = -414.83254208 Ry Harris-Foulkes estimate = -414.83276277 Ry estimated scf accuracy < 0.00202424 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-06, avg # of iterations = 2.7 total cpu time spent up to now is 149.7 secs total energy = -414.83265467 Ry Harris-Foulkes estimate = -414.83269357 Ry estimated scf accuracy < 0.00018754 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-07, avg # of iterations = 2.2 total cpu time spent up to now is 164.5 secs total energy = -414.83267053 Ry Harris-Foulkes estimate = -414.83267316 Ry estimated scf accuracy < 0.00001149 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 2.5 total cpu time spent up to now is 180.7 secs total energy = -414.83267161 Ry Harris-Foulkes estimate = -414.83267198 Ry estimated scf accuracy < 0.00000116 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 2.3 total cpu time spent up to now is 196.8 secs total energy = -414.83267181 Ry Harris-Foulkes estimate = -414.83267191 Ry estimated scf accuracy < 0.00000043 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-10, avg # of iterations = 1.0 total cpu time spent up to now is 210.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4051 PWs) bands (ev): -20.6996 -20.6996 -19.9557 -19.9557 -19.9357 -19.9357 -19.9357 -19.9357 -19.9337 -19.9337 -19.9287 -19.9287 -4.4310 -4.4310 -3.5976 -3.5976 -3.5965 -3.5965 -2.9268 -2.9268 -2.9173 -2.9173 -2.7400 -2.7400 -2.7123 -2.7123 -2.6895 -2.6895 -2.6787 -2.6787 -0.9547 -0.9547 -0.5748 -0.5748 -0.5221 -0.5221 -0.5165 -0.5165 -0.3573 -0.3573 -0.3224 -0.3224 -0.3098 -0.3098 -0.2150 -0.2150 -0.1969 -0.1969 1.6871 1.6871 1.7196 1.7196 1.7828 1.7828 2.3238 2.3238 2.3757 2.3757 2.7678 2.7678 3.1836 3.1836 3.2063 3.2063 5.0268 5.0268 5.0319 5.0319 8.3886 8.3886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.2117 ( 4051 PWs) bands (ev): -20.6505 -20.6505 -19.9931 -19.9931 -19.9515 -19.9515 -19.9463 -19.9463 -19.9325 -19.9325 -19.9236 -19.9236 -4.3308 -4.3308 -3.5360 -3.5360 -3.5339 -3.5339 -3.0294 -3.0294 -2.9819 -2.9819 -2.8252 -2.8252 -2.6484 -2.6484 -2.5802 -2.5802 -2.5199 -2.5199 -1.0403 -1.0403 -0.7690 -0.7690 -0.7472 -0.7472 -0.5382 -0.5382 -0.4229 -0.4229 -0.4002 -0.4002 -0.3791 -0.3791 -0.2044 -0.2044 -0.1685 -0.1685 1.8032 1.8032 1.8360 1.8360 1.9016 1.9016 2.4310 2.4310 2.4841 2.4841 2.7183 2.7183 3.1914 3.1914 3.2228 3.2228 4.8717 4.8717 4.8829 4.8829 8.7790 8.7790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0001 0.0001 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 0.4234 ( 4070 PWs) bands (ev): -20.5150 -20.5150 -20.1347 -20.1347 -19.9579 -19.9579 -19.9561 -19.9561 -19.9296 -19.9296 -19.9209 -19.9209 -4.0570 -4.0570 -3.4046 -3.4046 -3.3782 -3.3782 -3.2898 -3.2898 -3.0511 -3.0511 -2.9528 -2.9528 -2.4513 -2.4513 -2.2882 -2.2882 -2.2602 -2.2602 -1.3736 -1.3736 -1.3526 -1.3526 -1.2350 -1.2350 -0.5642 -0.5642 -0.4803 -0.4803 -0.3963 -0.3963 -0.3721 -0.3721 -0.2353 -0.2353 -0.1893 -0.1893 2.0475 2.0475 2.0887 2.0887 2.1553 2.1553 2.5161 2.5161 2.5328 2.5328 2.6133 2.6133 3.3773 3.3773 3.4549 3.4549 4.4460 4.4460 4.4879 4.4879 9.8089 9.8089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9933 0.9933 0.9774 0.9774 0.1043 0.1043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6351 ( 4074 PWs) bands (ev): -20.3267 -20.3267 -20.3267 -20.3267 -19.9604 -19.9604 -19.9604 -19.9604 -19.9241 -19.9241 -19.9241 -19.9241 -3.6904 -3.6904 -3.6904 -3.6904 -3.2446 -3.2446 -3.2446 -3.2446 -3.0947 -3.0947 -3.0947 -3.0947 -2.1166 -2.1166 -2.1166 -2.1166 -1.8679 -1.8679 -1.8679 -1.8679 -1.6778 -1.6778 -1.6777 -1.6777 -0.5054 -0.5054 -0.5054 -0.5054 -0.3659 -0.3659 -0.3659 -0.3659 -0.2516 -0.2516 -0.2516 -0.2516 2.2958 2.2958 2.2958 2.2958 2.3471 2.3471 2.3471 2.3471 2.4573 2.4573 2.4574 2.4574 3.8810 3.8810 3.8810 3.8810 3.9566 3.9566 3.9566 3.9566 11.2061 11.2061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1982-0.0743 ( 4051 PWs) bands (ev): -20.6505 -20.6505 -19.9931 -19.9931 -19.9516 -19.9516 -19.9463 -19.9463 -19.9325 -19.9325 -19.9236 -19.9236 -4.3308 -4.3308 -3.5360 -3.5360 -3.5339 -3.5339 -3.0294 -3.0294 -2.9819 -2.9819 -2.8252 -2.8252 -2.6483 -2.6483 -2.5802 -2.5802 -2.5199 -2.5199 -1.0403 -1.0403 -0.7689 -0.7689 -0.7472 -0.7472 -0.5382 -0.5382 -0.4229 -0.4229 -0.4002 -0.4002 -0.3792 -0.3792 -0.2044 -0.2044 -0.1685 -0.1685 1.8032 1.8032 1.8360 1.8360 1.9016 1.9016 2.4310 2.4310 2.4841 2.4841 2.7183 2.7183 3.1914 3.1914 3.2228 3.2228 4.8717 4.8717 4.8829 4.8829 8.7790 8.7790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1982 0.1374 ( 4064 PWs) bands (ev): -20.6372 -20.6372 -19.9873 -19.9873 -19.9603 -19.9603 -19.9554 -19.9554 -19.9375 -19.9375 -19.9220 -19.9220 -4.3241 -4.3241 -3.6035 -3.6035 -3.4020 -3.4020 -3.1833 -3.1833 -2.9068 -2.9068 -2.7605 -2.7605 -2.7426 -2.7426 -2.4862 -2.4862 -2.4367 -2.4367 -1.0379 -1.0379 -0.7894 -0.7894 -0.7537 -0.7537 -0.6845 -0.6845 -0.4346 -0.4346 -0.4094 -0.4094 -0.3853 -0.3853 -0.2139 -0.2139 -0.1779 -0.1779 1.7205 1.7205 1.9270 1.9270 1.9798 1.9798 2.3049 2.3049 2.5760 2.5760 2.7174 2.7174 3.1802 3.1802 3.2856 3.2856 4.6388 4.6388 5.0287 5.0287 8.8949 8.8949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6440 0.6440 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1982 0.3491 ( 4054 PWs) bands (ev): -20.5378 -20.5378 -20.0832 -20.0832 -19.9687 -19.9687 -19.9605 -19.9605 -19.9487 -19.9487 -19.9138 -19.9138 -4.1816 -4.1816 -3.5549 -3.5549 -3.4695 -3.4695 -3.1432 -3.1432 -2.9134 -2.9134 -2.7812 -2.7812 -2.6686 -2.6686 -2.2391 -2.2391 -2.1679 -2.1679 -1.3993 -1.3993 -1.1936 -1.1936 -0.9123 -0.9123 -0.7062 -0.7062 -0.5500 -0.5500 -0.4757 -0.4757 -0.3779 -0.3779 -0.2843 -0.2843 -0.1925 -0.1925 1.8286 1.8286 2.1320 2.1320 2.1898 2.1898 2.3540 2.3540 2.5825 2.5825 2.6660 2.6660 3.1954 3.1954 3.5640 3.5640 4.1916 4.1916 4.8807 4.8807 9.6936 9.6936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5283 0.5283 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1982-0.7095 ( 4061 PWs) bands (ev): -20.3777 -20.3777 -20.2472 -20.2472 -19.9797 -19.9797 -19.9666 -19.9666 -19.9408 -19.9408 -19.9114 -19.9114 -3.9155 -3.9155 -3.7582 -3.7582 -3.4217 -3.4217 -3.0717 -3.0717 -2.8978 -2.8978 -2.8456 -2.8456 -2.4332 -2.4332 -2.0708 -2.0708 -1.8785 -1.8785 -1.7478 -1.7478 -1.5999 -1.5999 -1.2487 -1.2487 -0.6706 -0.6706 -0.5823 -0.5823 -0.4967 -0.4967 -0.3574 -0.3574 -0.3312 -0.3312 -0.2573 -0.2573 2.0722 2.0722 2.2694 2.2694 2.3387 2.3387 2.4026 2.4026 2.4839 2.4839 2.5876 2.5876 3.4279 3.4279 3.6816 3.6816 4.0301 4.0301 4.4822 4.4822 10.9346 10.9346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.4359 0.4359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1982-0.4978 ( 4071 PWs) bands (ev): -20.4270 -20.4270 -20.1997 -20.1997 -19.9869 -19.9869 -19.9585 -19.9585 -19.9336 -19.9336 -19.9153 -19.9153 -4.0177 -4.0177 -3.5865 -3.5865 -3.3308 -3.3308 -3.1970 -3.1970 -3.0897 -3.0897 -2.7664 -2.7664 -2.4452 -2.4452 -2.1984 -2.1984 -1.9486 -1.9486 -1.7902 -1.7902 -1.2628 -1.2628 -1.2221 -1.2221 -0.6980 -0.6980 -0.6421 -0.6421 -0.4113 -0.4113 -0.3692 -0.3692 -0.3112 -0.3112 -0.2269 -0.2269 2.1068 2.1068 2.1912 2.1912 2.3389 2.3389 2.3602 2.3602 2.4546 2.4546 2.6297 2.6297 3.3022 3.3022 3.9315 3.9315 3.9426 3.9426 4.5054 4.5054 10.5249 10.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0338 0.0338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1982-0.2860 ( 4059 PWs) bands (ev): -20.5741 -20.5741 -20.0561 -20.0561 -19.9773 -19.9773 -19.9452 -19.9452 -19.9358 -19.9358 -19.9196 -19.9196 -4.2201 -4.2201 -3.4897 -3.4897 -3.3534 -3.3534 -3.2585 -3.2585 -3.0439 -3.0439 -2.8105 -2.8105 -2.6300 -2.6300 -2.4560 -2.4560 -2.2039 -2.2039 -1.3892 -1.3892 -0.9425 -0.9425 -0.8415 -0.8415 -0.6528 -0.6528 -0.5697 -0.5697 -0.4385 -0.4385 -0.3573 -0.3573 -0.2484 -0.2484 -0.1592 -0.1592 1.9078 1.9078 1.9771 1.9771 2.1005 2.1005 2.4061 2.4061 2.5499 2.5499 2.6950 2.6950 3.1816 3.1816 3.4394 3.4394 4.4747 4.4747 4.8243 4.8243 9.3878 9.3878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9247 0.9247 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3964-0.1487 ( 4070 PWs) bands (ev): -20.5150 -20.5150 -20.1347 -20.1347 -19.9579 -19.9579 -19.9561 -19.9561 -19.9296 -19.9296 -19.9209 -19.9209 -4.0570 -4.0570 -3.4046 -3.4046 -3.3782 -3.3782 -3.2898 -3.2898 -3.0511 -3.0511 -2.9528 -2.9528 -2.4513 -2.4513 -2.2882 -2.2882 -2.2602 -2.2602 -1.3736 -1.3736 -1.3526 -1.3526 -1.2350 -1.2350 -0.5642 -0.5642 -0.4803 -0.4803 -0.3963 -0.3963 -0.3721 -0.3721 -0.2353 -0.2353 -0.1893 -0.1893 2.0475 2.0475 2.0887 2.0887 2.1553 2.1553 2.5161 2.5161 2.5328 2.5328 2.6133 2.6133 3.3773 3.3773 3.4549 3.4549 4.4460 4.4460 4.4879 4.4879 9.8089 9.8089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9933 0.9933 0.9774 0.9774 0.1043 0.1043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3964 0.0630 ( 4054 PWs) bands (ev): -20.5378 -20.5378 -20.0832 -20.0832 -19.9687 -19.9687 -19.9605 -19.9605 -19.9487 -19.9487 -19.9138 -19.9138 -4.1816 -4.1816 -3.5549 -3.5549 -3.4695 -3.4695 -3.1432 -3.1432 -2.9134 -2.9134 -2.7812 -2.7812 -2.6686 -2.6686 -2.2391 -2.2391 -2.1679 -2.1679 -1.3993 -1.3993 -1.1936 -1.1936 -0.9123 -0.9123 -0.7063 -0.7063 -0.5500 -0.5500 -0.4757 -0.4757 -0.3779 -0.3779 -0.2843 -0.2843 -0.1925 -0.1925 1.8286 1.8286 2.1320 2.1320 2.1898 2.1898 2.3540 2.3540 2.5825 2.5825 2.6660 2.6660 3.1954 3.1954 3.5640 3.5640 4.1916 4.1916 4.8807 4.8807 9.6936 9.6936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5283 0.5283 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3964 0.2747 ( 4077 PWs) bands (ev): -20.4923 -20.4923 -20.0717 -20.0717 -19.9933 -19.9933 -19.9792 -19.9792 -19.9715 -19.9715 -19.9103 -19.9103 -4.2383 -4.2383 -3.7266 -3.7266 -3.6152 -3.6152 -2.8483 -2.8483 -2.8346 -2.8346 -2.6612 -2.6612 -2.6594 -2.6594 -1.9611 -1.9611 -1.9445 -1.9445 -1.3459 -1.3459 -1.2609 -1.2609 -1.1411 -1.1411 -0.9039 -0.9039 -0.5882 -0.5882 -0.5042 -0.5042 -0.4183 -0.4183 -0.3936 -0.3936 -0.2046 -0.2046 1.7050 1.7050 2.1579 2.1579 2.2269 2.2269 2.3429 2.3429 2.5740 2.5740 2.6731 2.6731 3.1610 3.1610 3.7713 3.7713 3.8226 3.8226 5.0274 5.0274 10.2152 10.2152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6772 0.6772 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3964-0.7838 ( 4049 PWs) bands (ev): -20.3969 -20.3969 -20.1611 -20.1611 -20.0169 -20.0169 -19.9801 -19.9801 -19.9635 -19.9635 -19.9068 -19.9068 -4.1398 -4.1398 -3.9142 -3.9142 -3.5707 -3.5707 -2.8060 -2.8060 -2.7522 -2.7522 -2.6636 -2.6636 -2.4727 -2.4727 -1.9119 -1.9119 -1.6443 -1.6443 -1.6192 -1.6192 -1.3658 -1.3658 -1.1392 -1.1392 -0.8656 -0.8656 -0.7896 -0.7896 -0.5995 -0.5995 -0.5664 -0.5664 -0.3976 -0.3976 -0.2269 -0.2269 1.8123 1.8123 2.1795 2.1795 2.2816 2.2816 2.4280 2.4280 2.5543 2.5543 2.6490 2.6490 3.1857 3.1857 3.5067 3.5067 4.0449 4.0449 4.8810 4.8810 11.2052 11.2052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8989 0.8989 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3964-0.5721 ( 4061 PWs) bands (ev): -20.2968 -20.2968 -20.2877 -20.2877 -20.0176 -20.0176 -19.9718 -19.9718 -19.9447 -19.9447 -19.9081 -19.9081 -4.0061 -4.0061 -3.8977 -3.8977 -3.4367 -3.4367 -3.0105 -3.0105 -2.8264 -2.8264 -2.5180 -2.5180 -2.4646 -2.4646 -2.2612 -2.2612 -1.9430 -1.9430 -1.3584 -1.3584 -1.2740 -1.2740 -1.0965 -1.0965 -0.9279 -0.9279 -0.8575 -0.8575 -0.6511 -0.6511 -0.3990 -0.3990 -0.3766 -0.3766 -0.2773 -0.2773 2.0616 2.0616 2.1809 2.1809 2.3228 2.3228 2.3673 2.3673 2.5516 2.5516 2.6209 2.6209 3.3351 3.3351 3.4257 3.4257 4.3317 4.3317 4.4834 4.4834 11.6520 11.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9156 0.9156 0.0626 0.0626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3964-0.3604 ( 4071 PWs) bands (ev): -20.4270 -20.4270 -20.1997 -20.1997 -19.9869 -19.9869 -19.9585 -19.9585 -19.9336 -19.9336 -19.9152 -19.9152 -4.0177 -4.0177 -3.5865 -3.5865 -3.3308 -3.3308 -3.1970 -3.1970 -3.0897 -3.0897 -2.7664 -2.7664 -2.4452 -2.4452 -2.1985 -2.1985 -1.9486 -1.9486 -1.7902 -1.7902 -1.2628 -1.2628 -1.2221 -1.2221 -0.6980 -0.6980 -0.6421 -0.6421 -0.4113 -0.4113 -0.3692 -0.3692 -0.3112 -0.3112 -0.2269 -0.2269 2.1068 2.1068 2.1912 2.1912 2.3389 2.3389 2.3602 2.3602 2.4546 2.4546 2.6297 2.6297 3.3022 3.3022 3.9315 3.9315 3.9426 3.9426 4.5054 4.5054 10.5249 10.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0338 0.0338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5946 0.2230 ( 4074 PWs) bands (ev): -20.3267 -20.3267 -20.3267 -20.3267 -19.9604 -19.9604 -19.9604 -19.9604 -19.9241 -19.9241 -19.9241 -19.9241 -3.6904 -3.6904 -3.6904 -3.6904 -3.2446 -3.2446 -3.2446 -3.2446 -3.0947 -3.0947 -3.0947 -3.0947 -2.1166 -2.1166 -2.1166 -2.1166 -1.8679 -1.8679 -1.8679 -1.8679 -1.6778 -1.6778 -1.6777 -1.6777 -0.5054 -0.5054 -0.5054 -0.5054 -0.3659 -0.3659 -0.3659 -0.3659 -0.2516 -0.2516 -0.2516 -0.2516 2.2958 2.2958 2.2958 2.2958 2.3471 2.3471 2.3471 2.3471 2.4573 2.4573 2.4574 2.4574 3.8810 3.8810 3.8810 3.8810 3.9566 3.9566 3.9566 3.9566 11.2061 11.2061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5946 0.4347 ( 4061 PWs) bands (ev): -20.3777 -20.3777 -20.2472 -20.2472 -19.9798 -19.9798 -19.9666 -19.9666 -19.9408 -19.9408 -19.9114 -19.9114 -3.9155 -3.9155 -3.7582 -3.7582 -3.4217 -3.4217 -3.0717 -3.0717 -2.8978 -2.8978 -2.8456 -2.8456 -2.4332 -2.4332 -2.0708 -2.0708 -1.8785 -1.8785 -1.7478 -1.7478 -1.5999 -1.5999 -1.2487 -1.2487 -0.6706 -0.6706 -0.5823 -0.5823 -0.4967 -0.4967 -0.3574 -0.3574 -0.3312 -0.3312 -0.2573 -0.2573 2.0722 2.0722 2.2694 2.2694 2.3387 2.3387 2.4026 2.4026 2.4839 2.4839 2.5876 2.5876 3.4279 3.4279 3.6816 3.6816 4.0301 4.0301 4.4822 4.4822 10.9346 10.9346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.4359 0.4359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5946 0.6464 ( 4049 PWs) bands (ev): -20.3969 -20.3969 -20.1611 -20.1611 -20.0169 -20.0169 -19.9801 -19.9801 -19.9635 -19.9635 -19.9068 -19.9068 -4.1398 -4.1398 -3.9142 -3.9142 -3.5707 -3.5707 -2.8060 -2.8060 -2.7522 -2.7522 -2.6636 -2.6636 -2.4727 -2.4727 -1.9119 -1.9119 -1.6443 -1.6443 -1.6191 -1.6191 -1.3658 -1.3658 -1.1392 -1.1392 -0.8656 -0.8656 -0.7896 -0.7896 -0.5995 -0.5995 -0.5664 -0.5664 -0.3976 -0.3976 -0.2269 -0.2269 1.8123 1.8123 2.1795 2.1795 2.2816 2.2816 2.4280 2.4280 2.5543 2.5543 2.6490 2.6490 3.1857 3.1857 3.5067 3.5067 4.0449 4.0449 4.8810 4.8810 11.2052 11.2052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8989 0.8989 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5946-0.4121 ( 4074 PWs) bands (ev): -20.3993 -20.3993 -20.1142 -20.1142 -20.0365 -20.0365 -19.9881 -19.9881 -19.9824 -19.9824 -19.9058 -19.9058 -4.2283 -4.2283 -3.9741 -3.9741 -3.6233 -3.6233 -2.8657 -2.8657 -2.6675 -2.6675 -2.5836 -2.5836 -2.2821 -2.2821 -1.6692 -1.6692 -1.5625 -1.5625 -1.5483 -1.5483 -1.2560 -1.2560 -1.1984 -1.1984 -1.0434 -1.0434 -1.0364 -1.0364 -0.7656 -0.7656 -0.4289 -0.4289 -0.3941 -0.3941 -0.2187 -0.2187 1.6910 1.6910 2.0927 2.0927 2.2401 2.2401 2.4418 2.4418 2.5789 2.5789 2.6559 2.6559 3.1542 3.1542 3.4495 3.4495 4.0333 4.0333 5.0268 5.0268 11.8265 11.8265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5933 0.5933 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1073-0.0743 ( 4051 PWs) bands (ev): -20.6505 -20.6505 -19.9931 -19.9931 -19.9515 -19.9515 -19.9463 -19.9463 -19.9325 -19.9325 -19.9236 -19.9236 -4.3308 -4.3308 -3.5360 -3.5360 -3.5339 -3.5339 -3.0294 -3.0294 -2.9819 -2.9819 -2.8252 -2.8252 -2.6483 -2.6483 -2.5802 -2.5802 -2.5199 -2.5199 -1.0403 -1.0403 -0.7689 -0.7689 -0.7472 -0.7472 -0.5382 -0.5382 -0.4229 -0.4229 -0.4002 -0.4002 -0.3792 -0.3792 -0.2044 -0.2044 -0.1685 -0.1685 1.8032 1.8032 1.8360 1.8360 1.9016 1.9016 2.4310 2.4310 2.4841 2.4841 2.7183 2.7183 3.1914 3.1914 3.2228 3.2228 4.8717 4.8717 4.8829 4.8829 8.7790 8.7790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1073 0.1374 ( 4064 PWs) bands (ev): -20.6372 -20.6372 -19.9874 -19.9874 -19.9603 -19.9603 -19.9554 -19.9554 -19.9375 -19.9375 -19.9220 -19.9220 -4.3241 -4.3241 -3.6035 -3.6035 -3.4020 -3.4020 -3.1833 -3.1833 -2.9068 -2.9068 -2.7605 -2.7605 -2.7426 -2.7426 -2.4862 -2.4862 -2.4367 -2.4367 -1.0379 -1.0379 -0.7894 -0.7894 -0.7537 -0.7537 -0.6845 -0.6845 -0.4346 -0.4346 -0.4094 -0.4094 -0.3853 -0.3853 -0.2139 -0.2139 -0.1779 -0.1779 1.7205 1.7205 1.9270 1.9270 1.9798 1.9798 2.3049 2.3049 2.5760 2.5760 2.7174 2.7174 3.1802 3.1802 3.2856 3.2856 4.6388 4.6388 5.0287 5.0287 8.8949 8.8949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6438 0.6438 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1073 0.3491 ( 4054 PWs) bands (ev): -20.5378 -20.5378 -20.0832 -20.0832 -19.9687 -19.9687 -19.9605 -19.9605 -19.9487 -19.9487 -19.9138 -19.9138 -4.1816 -4.1816 -3.5549 -3.5549 -3.4695 -3.4695 -3.1433 -3.1433 -2.9134 -2.9134 -2.7812 -2.7812 -2.6686 -2.6686 -2.2391 -2.2391 -2.1679 -2.1679 -1.3993 -1.3993 -1.1936 -1.1936 -0.9123 -0.9123 -0.7063 -0.7063 -0.5500 -0.5500 -0.4757 -0.4757 -0.3779 -0.3779 -0.2843 -0.2843 -0.1925 -0.1925 1.8286 1.8286 2.1320 2.1320 2.1898 2.1898 2.3540 2.3540 2.5825 2.5825 2.6660 2.6660 3.1954 3.1954 3.5640 3.5640 4.1916 4.1916 4.8807 4.8807 9.6936 9.6936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5281 0.5281 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1073-0.7095 ( 4061 PWs) bands (ev): -20.3777 -20.3777 -20.2472 -20.2472 -19.9797 -19.9797 -19.9666 -19.9666 -19.9408 -19.9408 -19.9114 -19.9114 -3.9155 -3.9155 -3.7582 -3.7582 -3.4217 -3.4217 -3.0717 -3.0717 -2.8978 -2.8978 -2.8456 -2.8456 -2.4332 -2.4332 -2.0708 -2.0708 -1.8785 -1.8785 -1.7478 -1.7478 -1.5999 -1.5999 -1.2487 -1.2487 -0.6706 -0.6706 -0.5823 -0.5823 -0.4967 -0.4967 -0.3574 -0.3574 -0.3312 -0.3312 -0.2573 -0.2573 2.0722 2.0722 2.2694 2.2694 2.3387 2.3387 2.4026 2.4026 2.4839 2.4839 2.5876 2.5876 3.4279 3.4279 3.6816 3.6816 4.0301 4.0301 4.4821 4.4821 10.9346 10.9346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.4358 0.4358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1073-0.4978 ( 4071 PWs) bands (ev): -20.4270 -20.4270 -20.1997 -20.1997 -19.9869 -19.9869 -19.9585 -19.9585 -19.9336 -19.9336 -19.9153 -19.9153 -4.0177 -4.0177 -3.5865 -3.5865 -3.3308 -3.3308 -3.1970 -3.1970 -3.0897 -3.0897 -2.7664 -2.7664 -2.4452 -2.4452 -2.1985 -2.1985 -1.9486 -1.9486 -1.7902 -1.7902 -1.2628 -1.2628 -1.2221 -1.2221 -0.6980 -0.6980 -0.6421 -0.6421 -0.4113 -0.4113 -0.3692 -0.3692 -0.3112 -0.3112 -0.2269 -0.2269 2.1068 2.1068 2.1912 2.1912 2.3389 2.3389 2.3602 2.3602 2.4546 2.4546 2.6297 2.6297 3.3022 3.3022 3.9315 3.9315 3.9426 3.9426 4.5054 4.5054 10.5249 10.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0338 0.0338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1073-0.2860 ( 4059 PWs) bands (ev): -20.5741 -20.5741 -20.0561 -20.0561 -19.9773 -19.9773 -19.9452 -19.9452 -19.9358 -19.9358 -19.9196 -19.9196 -4.2201 -4.2201 -3.4897 -3.4897 -3.3534 -3.3534 -3.2585 -3.2585 -3.0439 -3.0439 -2.8105 -2.8105 -2.6300 -2.6300 -2.4560 -2.4560 -2.2039 -2.2039 -1.3892 -1.3892 -0.9425 -0.9425 -0.8415 -0.8415 -0.6528 -0.6528 -0.5697 -0.5697 -0.4385 -0.4385 -0.3573 -0.3573 -0.2484 -0.2484 -0.1592 -0.1592 1.9078 1.9078 1.9771 1.9771 2.1005 2.1005 2.4061 2.4061 2.5499 2.5499 2.6950 2.6950 3.1816 3.1816 3.4394 3.4394 4.4747 4.4747 4.8243 4.8243 9.3878 9.3878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9247 0.9247 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0909-0.1487 ( 4064 PWs) bands (ev): -20.6372 -20.6372 -19.9873 -19.9873 -19.9603 -19.9603 -19.9554 -19.9554 -19.9375 -19.9375 -19.9220 -19.9220 -4.3241 -4.3241 -3.6036 -3.6036 -3.4020 -3.4020 -3.1833 -3.1833 -2.9068 -2.9068 -2.7605 -2.7605 -2.7426 -2.7426 -2.4862 -2.4862 -2.4367 -2.4367 -1.0379 -1.0379 -0.7894 -0.7894 -0.7537 -0.7537 -0.6845 -0.6845 -0.4347 -0.4347 -0.4094 -0.4094 -0.3853 -0.3853 -0.2139 -0.2139 -0.1779 -0.1779 1.7205 1.7205 1.9270 1.9270 1.9798 1.9798 2.3049 2.3049 2.5760 2.5760 2.7174 2.7174 3.1802 3.1802 3.2856 3.2856 4.6388 4.6388 5.0287 5.0287 8.8949 8.8949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6438 0.6438 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0909 0.0630 ( 4045 PWs) bands (ev): -20.6531 -20.6531 -20.0089 -20.0089 -19.9360 -19.9360 -19.9356 -19.9356 -19.9345 -19.9345 -19.9295 -19.9295 -4.2978 -4.2978 -3.5491 -3.5491 -3.5484 -3.5484 -2.9646 -2.9646 -2.9565 -2.9565 -2.7923 -2.7923 -2.6653 -2.6653 -2.6039 -2.6039 -2.5832 -2.5832 -0.9048 -0.9048 -0.7467 -0.7467 -0.7459 -0.7459 -0.6926 -0.6926 -0.4938 -0.4938 -0.4102 -0.4102 -0.3895 -0.3895 -0.1934 -0.1934 -0.1725 -0.1725 1.8071 1.8071 1.8555 1.8555 1.9125 1.9125 2.4350 2.4350 2.4895 2.4895 2.7135 2.7135 3.2022 3.2022 3.2166 3.2166 4.8692 4.8692 4.8734 4.8734 8.7368 8.7368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0909 0.2747 ( 4061 PWs) bands (ev): -20.5787 -20.5787 -20.0677 -20.0677 -19.9640 -19.9640 -19.9456 -19.9456 -19.9370 -19.9370 -19.9153 -19.9153 -4.1737 -4.1737 -3.5074 -3.5074 -3.3722 -3.3722 -3.1913 -3.1913 -3.0939 -3.0939 -2.7274 -2.7274 -2.5734 -2.5734 -2.4696 -2.4696 -2.3232 -2.3232 -1.3010 -1.3010 -0.9790 -0.9790 -0.7513 -0.7513 -0.7295 -0.7295 -0.6483 -0.6483 -0.4514 -0.4514 -0.4164 -0.4164 -0.2259 -0.2259 -0.2069 -0.2069 1.9153 1.9153 1.9841 1.9841 2.1194 2.1194 2.4290 2.4290 2.5544 2.5544 2.6953 2.6953 3.2254 3.2254 3.3897 3.3897 4.4507 4.4507 4.8276 4.8276 9.3165 9.3165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8987 0.8987 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0909-0.7838 ( 4062 PWs) bands (ev): -20.4320 -20.4320 -20.2010 -20.2010 -19.9801 -19.9801 -19.9585 -19.9585 -19.9440 -19.9440 -19.9055 -19.9055 -3.9883 -3.9883 -3.5668 -3.5668 -3.3689 -3.3689 -3.1730 -3.1730 -3.1331 -3.1331 -2.7062 -2.7062 -2.3323 -2.3323 -2.2802 -2.2802 -1.9069 -1.9069 -1.8627 -1.8627 -1.2936 -1.2936 -1.2100 -1.2100 -0.6715 -0.6715 -0.6112 -0.6112 -0.4505 -0.4505 -0.4310 -0.4310 -0.3120 -0.3120 -0.2676 -0.2676 2.1094 2.1094 2.1750 2.1750 2.3567 2.3567 2.4073 2.4073 2.4690 2.4690 2.6008 2.6008 3.3625 3.3625 3.8804 3.8804 3.8894 3.8894 4.5294 4.5294 10.4444 10.4444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.2268 0.2268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0909-0.5721 ( 4071 PWs) bands (ev): -20.3755 -20.3755 -20.2502 -20.2502 -19.9802 -19.9802 -19.9602 -19.9602 -19.9508 -19.9508 -19.9064 -19.9064 -3.9242 -3.9242 -3.7474 -3.7474 -3.4384 -3.4384 -3.0008 -3.0008 -2.9557 -2.9557 -2.8555 -2.8555 -2.4847 -2.4847 -1.9056 -1.9056 -1.8381 -1.8381 -1.7715 -1.7715 -1.7192 -1.7192 -1.2517 -1.2517 -0.5867 -0.5867 -0.5691 -0.5691 -0.4788 -0.4788 -0.4696 -0.4696 -0.3824 -0.3824 -0.2134 -0.2134 2.0829 2.0829 2.2777 2.2777 2.3624 2.3624 2.4082 2.4082 2.4626 2.4626 2.5675 2.5675 3.3805 3.3805 3.7257 3.7257 4.0711 4.0711 4.4422 4.4422 11.0033 11.0033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7716 0.7716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0909-0.3604 ( 4066 PWs) bands (ev): -20.5358 -20.5358 -20.0816 -20.0816 -19.9728 -19.9728 -19.9598 -19.9598 -19.9489 -19.9489 -19.9138 -19.9138 -4.1975 -4.1975 -3.5517 -3.5517 -3.4683 -3.4683 -3.1311 -3.1311 -2.9055 -2.9055 -2.8297 -2.8297 -2.7019 -2.7019 -2.1809 -2.1809 -2.1567 -2.1567 -1.3555 -1.3555 -1.3107 -1.3107 -0.8549 -0.8549 -0.6282 -0.6282 -0.5897 -0.5897 -0.4502 -0.4502 -0.3929 -0.3929 -0.3199 -0.3199 -0.1673 -0.1673 1.8384 1.8384 2.1273 2.1273 2.1867 2.1867 2.3518 2.3518 2.5784 2.5784 2.6517 2.6517 3.1734 3.1734 3.5923 3.5923 4.2094 4.2094 4.8706 4.8706 9.7275 9.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6027 0.6027 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2891-0.2230 ( 4054 PWs) bands (ev): -20.5378 -20.5378 -20.0831 -20.0831 -19.9687 -19.9687 -19.9605 -19.9605 -19.9487 -19.9487 -19.9138 -19.9138 -4.1816 -4.1816 -3.5550 -3.5550 -3.4695 -3.4695 -3.1432 -3.1432 -2.9134 -2.9134 -2.7812 -2.7812 -2.6686 -2.6686 -2.2391 -2.2391 -2.1679 -2.1679 -1.3993 -1.3993 -1.1936 -1.1936 -0.9123 -0.9123 -0.7063 -0.7063 -0.5500 -0.5500 -0.4757 -0.4757 -0.3779 -0.3779 -0.2843 -0.2843 -0.1925 -0.1925 1.8286 1.8286 2.1320 2.1320 2.1898 2.1898 2.3540 2.3540 2.5825 2.5825 2.6660 2.6660 3.1954 3.1954 3.5640 3.5640 4.1916 4.1916 4.8806 4.8806 9.6936 9.6936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5281 0.5281 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2891-0.0113 ( 4061 PWs) bands (ev): -20.5787 -20.5787 -20.0677 -20.0677 -19.9641 -19.9641 -19.9456 -19.9456 -19.9370 -19.9370 -19.9153 -19.9153 -4.1737 -4.1737 -3.5074 -3.5074 -3.3722 -3.3722 -3.1913 -3.1913 -3.0939 -3.0939 -2.7274 -2.7274 -2.5734 -2.5734 -2.4696 -2.4696 -2.3232 -2.3232 -1.3010 -1.3010 -0.9790 -0.9790 -0.7513 -0.7513 -0.7295 -0.7295 -0.6483 -0.6483 -0.4514 -0.4514 -0.4164 -0.4164 -0.2259 -0.2259 -0.2069 -0.2069 1.9153 1.9153 1.9841 1.9841 2.1194 2.1194 2.4290 2.4290 2.5544 2.5544 2.6953 2.6953 3.2254 3.2254 3.3897 3.3897 4.4507 4.4507 4.8276 4.8276 9.3165 9.3165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8987 0.8987 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2891 0.2004 ( 4065 PWs) bands (ev): -20.5422 -20.5422 -20.0960 -20.0960 -19.9630 -19.9630 -19.9525 -19.9525 -19.9404 -19.9404 -19.9188 -19.9188 -4.1387 -4.1387 -3.5741 -3.5741 -3.4336 -3.4336 -3.1635 -3.1635 -2.8666 -2.8666 -2.7825 -2.7825 -2.6721 -2.6721 -2.2430 -2.2430 -2.1909 -2.1909 -1.3058 -1.3058 -1.2196 -1.2196 -0.8615 -0.8615 -0.7355 -0.7355 -0.6871 -0.6871 -0.4817 -0.4817 -0.4492 -0.4492 -0.2624 -0.2624 -0.2248 -0.2248 1.8471 1.8471 2.1487 2.1487 2.1993 2.1993 2.3594 2.3594 2.5937 2.5937 2.6679 2.6679 3.2039 3.2039 3.5506 3.5506 4.1858 4.1858 4.8681 4.8681 9.6219 9.6219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3303 0.3303 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2891-0.8581 ( 4061 PWs) bands (ev): -20.4381 -20.4381 -20.1681 -20.1681 -19.9879 -19.9879 -19.9819 -19.9819 -19.9359 -19.9359 -19.9104 -19.9104 -4.0794 -4.0794 -3.7236 -3.7236 -3.4861 -3.4861 -3.0463 -3.0463 -2.8237 -2.8237 -2.6476 -2.6476 -2.5739 -2.5739 -2.0743 -2.0743 -1.8142 -1.8142 -1.7411 -1.7411 -1.2295 -1.2295 -1.0299 -1.0299 -0.8656 -0.8656 -0.6887 -0.6887 -0.5827 -0.5827 -0.4498 -0.4498 -0.4020 -0.4020 -0.2712 -0.2712 1.9339 1.9339 2.2292 2.2292 2.3015 2.3015 2.4090 2.4090 2.4963 2.4963 2.6586 2.6586 3.2337 3.2337 3.7309 3.7309 3.9289 3.9289 4.7501 4.7501 10.5163 10.5163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2891-0.6464 ( 4062 PWs) bands (ev): -20.2961 -20.2961 -20.2928 -20.2928 -20.0015 -20.0015 -19.9948 -19.9948 -19.9335 -19.9335 -19.9079 -19.9079 -3.9598 -3.9598 -3.9462 -3.9462 -3.3286 -3.3286 -3.2115 -3.2115 -2.6454 -2.6454 -2.5964 -2.5964 -2.4314 -2.4314 -2.3279 -2.3279 -1.6586 -1.6586 -1.5799 -1.5799 -1.3251 -1.3251 -1.1852 -1.1852 -0.7942 -0.7942 -0.7770 -0.7770 -0.6744 -0.6744 -0.4942 -0.4942 -0.3769 -0.3769 -0.3026 -0.3026 2.1013 2.1013 2.1427 2.1427 2.3478 2.3478 2.3911 2.3911 2.5475 2.5475 2.5988 2.5988 3.3602 3.3602 3.3977 3.3977 4.3865 4.3865 4.4188 4.4188 11.7708 11.7714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9361 0.9361 0.2525 0.2525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2891-0.4347 ( 4067 PWs) bands (ev): -20.4318 -20.4318 -20.1616 -20.1616 -19.9965 -19.9965 -19.9815 -19.9815 -19.9388 -19.9388 -19.9117 -19.9117 -4.1152 -4.1152 -3.7399 -3.7399 -3.4767 -3.4767 -3.0328 -3.0328 -2.8024 -2.8024 -2.6809 -2.6809 -2.6394 -2.6394 -2.0144 -2.0144 -1.9075 -1.9075 -1.7151 -1.7151 -1.2168 -1.2168 -1.0877 -1.0877 -0.7618 -0.7618 -0.6457 -0.6457 -0.5138 -0.5138 -0.4749 -0.4749 -0.4145 -0.4145 -0.2134 -0.2134 1.9240 1.9240 2.2297 2.2297 2.3019 2.3019 2.3809 2.3809 2.4721 2.4721 2.6612 2.6612 3.2003 3.2003 3.7535 3.7535 3.9701 3.9701 4.7504 4.7504 10.6273 10.6273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7019 0.1487 ( 4061 PWs) bands (ev): -20.3777 -20.3777 -20.2472 -20.2472 -19.9797 -19.9797 -19.9666 -19.9666 -19.9408 -19.9408 -19.9114 -19.9114 -3.9155 -3.9155 -3.7581 -3.7581 -3.4217 -3.4217 -3.0717 -3.0717 -2.8978 -2.8978 -2.8456 -2.8456 -2.4332 -2.4332 -2.0708 -2.0708 -1.8785 -1.8785 -1.7478 -1.7478 -1.5999 -1.5999 -1.2487 -1.2487 -0.6706 -0.6706 -0.5823 -0.5823 -0.4967 -0.4967 -0.3574 -0.3574 -0.3312 -0.3312 -0.2573 -0.2573 2.0722 2.0722 2.2694 2.2694 2.3387 2.3387 2.4026 2.4026 2.4839 2.4839 2.5876 2.5876 3.4279 3.4279 3.6816 3.6816 4.0301 4.0301 4.4821 4.4821 10.9346 10.9346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.4357 0.4357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7019 0.3604 ( 4062 PWs) bands (ev): -20.4320 -20.4320 -20.2010 -20.2010 -19.9802 -19.9802 -19.9585 -19.9585 -19.9440 -19.9440 -19.9055 -19.9055 -3.9883 -3.9883 -3.5668 -3.5668 -3.3688 -3.3688 -3.1730 -3.1730 -3.1331 -3.1331 -2.7063 -2.7063 -2.3323 -2.3323 -2.2802 -2.2802 -1.9069 -1.9069 -1.8626 -1.8626 -1.2936 -1.2936 -1.2101 -1.2101 -0.6715 -0.6715 -0.6112 -0.6112 -0.4505 -0.4505 -0.4310 -0.4310 -0.3120 -0.3120 -0.2676 -0.2676 2.1094 2.1094 2.1750 2.1750 2.3567 2.3567 2.4073 2.4073 2.4690 2.4690 2.6008 2.6008 3.3625 3.3625 3.8804 3.8804 3.8894 3.8894 4.5294 4.5294 10.4444 10.4444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.2268 0.2268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7019 0.5721 ( 4061 PWs) bands (ev): -20.4381 -20.4381 -20.1680 -20.1680 -19.9880 -19.9880 -19.9819 -19.9819 -19.9359 -19.9359 -19.9104 -19.9104 -4.0794 -4.0794 -3.7236 -3.7236 -3.4861 -3.4861 -3.0463 -3.0463 -2.8237 -2.8237 -2.6476 -2.6476 -2.5739 -2.5739 -2.0743 -2.0743 -1.8141 -1.8141 -1.7411 -1.7411 -1.2295 -1.2295 -1.0300 -1.0300 -0.8656 -0.8656 -0.6887 -0.6887 -0.5827 -0.5827 -0.4498 -0.4498 -0.4020 -0.4020 -0.2712 -0.2712 1.9339 1.9339 2.2292 2.2292 2.3015 2.3015 2.4091 2.4091 2.4963 2.4963 2.6586 2.6586 3.2337 3.2337 3.7309 3.7309 3.9289 3.9289 4.7501 4.7501 10.5163 10.5163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7019-0.4864 ( 4058 PWs) bands (ev): -20.4003 -20.4003 -20.1688 -20.1688 -20.0147 -20.0147 -19.9780 -19.9780 -19.9554 -19.9554 -19.9082 -19.9082 -4.1207 -4.1207 -3.9035 -3.9035 -3.5802 -3.5802 -2.7667 -2.7667 -2.7504 -2.7504 -2.7012 -2.7012 -2.4614 -2.4614 -1.8329 -1.8329 -1.7434 -1.7434 -1.4402 -1.4402 -1.4207 -1.4207 -1.1141 -1.1141 -1.0053 -1.0053 -0.7763 -0.7763 -0.6215 -0.6215 -0.5817 -0.5817 -0.4373 -0.4373 -0.2460 -0.2460 1.8276 1.8276 2.1924 2.1924 2.2899 2.2899 2.4317 2.4317 2.5565 2.5565 2.6478 2.6478 3.1890 3.1890 3.5088 3.5088 4.0368 4.0368 4.8663 4.8663 11.1350 11.1350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8837 0.8837 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7019-0.2747 ( 4053 PWs) bands (ev): -20.3432 -20.3432 -20.2113 -20.2113 -20.0254 -20.0254 -20.0005 -20.0005 -19.9386 -19.9386 -19.9088 -19.9088 -4.0861 -4.0861 -3.9835 -3.9835 -3.4912 -3.4912 -2.9757 -2.9757 -2.6726 -2.6726 -2.5591 -2.5591 -2.3966 -2.3966 -2.1551 -2.1551 -1.4840 -1.4840 -1.4147 -1.4147 -1.2928 -1.2928 -1.1737 -1.1737 -1.0053 -1.0053 -0.8719 -0.8719 -0.6240 -0.6240 -0.5828 -0.5828 -0.5079 -0.5079 -0.2625 -0.2625 1.9160 1.9160 2.1657 2.1657 2.2984 2.2984 2.3957 2.3957 2.5637 2.5637 2.6458 2.6458 3.2188 3.2188 3.3913 3.3913 4.2241 4.2241 4.7413 4.7413 12.1043 12.1043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8174 0.8174 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7019-0.0630 ( 4082 PWs) bands (ev): -20.2925 -20.2925 -20.2923 -20.2923 -20.0002 -20.0002 -20.0000 -20.0000 -19.9214 -19.9214 -19.9205 -19.9205 -3.9613 -3.9613 -3.9603 -3.9603 -3.2669 -3.2669 -3.2656 -3.2656 -2.6228 -2.6228 -2.6190 -2.6190 -2.3921 -2.3921 -2.3872 -2.3872 -1.6850 -1.6850 -1.6728 -1.6728 -1.1682 -1.1682 -1.1674 -1.1674 -0.8618 -0.8618 -0.8583 -0.8583 -0.5313 -0.5313 -0.5111 -0.5111 -0.3271 -0.3271 -0.3264 -0.3264 2.1063 2.1063 2.1313 2.1313 2.3346 2.3346 2.3586 2.3586 2.5618 2.5618 2.6151 2.6151 3.3745 3.3745 3.3759 3.3759 4.4117 4.4117 4.4122 4.4122 11.8609 11.8620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8374 0.8374 0.0927 0.0927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5037 0.0743 ( 4071 PWs) bands (ev): -20.4270 -20.4270 -20.1997 -20.1997 -19.9869 -19.9869 -19.9586 -19.9586 -19.9336 -19.9336 -19.9152 -19.9152 -4.0176 -4.0176 -3.5865 -3.5865 -3.3308 -3.3308 -3.1970 -3.1970 -3.0897 -3.0897 -2.7664 -2.7664 -2.4452 -2.4452 -2.1984 -2.1984 -1.9486 -1.9486 -1.7902 -1.7902 -1.2628 -1.2628 -1.2221 -1.2221 -0.6980 -0.6980 -0.6421 -0.6421 -0.4113 -0.4113 -0.3693 -0.3693 -0.3112 -0.3112 -0.2269 -0.2269 2.1068 2.1068 2.1912 2.1912 2.3389 2.3389 2.3602 2.3602 2.4546 2.4546 2.6297 2.6297 3.3022 3.3022 3.9315 3.9315 3.9426 3.9426 4.5054 4.5054 10.5249 10.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0338 0.0338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5037 0.2860 ( 4071 PWs) bands (ev): -20.3755 -20.3755 -20.2502 -20.2502 -19.9803 -19.9803 -19.9602 -19.9602 -19.9508 -19.9508 -19.9064 -19.9064 -3.9242 -3.9242 -3.7475 -3.7475 -3.4384 -3.4384 -3.0007 -3.0007 -2.9557 -2.9557 -2.8555 -2.8555 -2.4847 -2.4847 -1.9056 -1.9056 -1.8381 -1.8381 -1.7715 -1.7715 -1.7193 -1.7193 -1.2517 -1.2517 -0.5867 -0.5867 -0.5691 -0.5691 -0.4788 -0.4788 -0.4696 -0.4696 -0.3824 -0.3824 -0.2134 -0.2134 2.0829 2.0829 2.2777 2.2777 2.3624 2.3624 2.4082 2.4082 2.4626 2.4626 2.5675 2.5675 3.3805 3.3805 3.7257 3.7257 4.0711 4.0711 4.4422 4.4422 11.0033 11.0033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7716 0.7716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5037 0.4978 ( 4062 PWs) bands (ev): -20.2961 -20.2961 -20.2928 -20.2928 -20.0016 -20.0016 -19.9948 -19.9948 -19.9335 -19.9335 -19.9079 -19.9079 -3.9598 -3.9598 -3.9462 -3.9462 -3.3286 -3.3286 -3.2115 -3.2115 -2.6454 -2.6454 -2.5965 -2.5965 -2.4314 -2.4314 -2.3279 -2.3279 -1.6586 -1.6586 -1.5799 -1.5799 -1.3251 -1.3251 -1.1852 -1.1852 -0.7942 -0.7942 -0.7770 -0.7770 -0.6744 -0.6744 -0.4942 -0.4942 -0.3768 -0.3768 -0.3026 -0.3026 2.1012 2.1012 2.1428 2.1428 2.3478 2.3478 2.3911 2.3911 2.5475 2.5475 2.5988 2.5988 3.3602 3.3602 3.3977 3.3977 4.3866 4.3866 4.4188 4.4188 11.7708 11.7720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9361 0.9361 0.2526 0.2526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5037-0.5608 ( 4053 PWs) bands (ev): -20.3432 -20.3432 -20.2112 -20.2112 -20.0254 -20.0254 -20.0005 -20.0005 -19.9386 -19.9386 -19.9088 -19.9088 -4.0861 -4.0861 -3.9835 -3.9835 -3.4912 -3.4912 -2.9757 -2.9757 -2.6726 -2.6726 -2.5591 -2.5591 -2.3966 -2.3966 -2.1551 -2.1551 -1.4840 -1.4840 -1.4147 -1.4147 -1.2928 -1.2928 -1.1737 -1.1737 -1.0053 -1.0053 -0.8719 -0.8719 -0.6240 -0.6240 -0.5828 -0.5828 -0.5079 -0.5079 -0.2625 -0.2625 1.9160 1.9160 2.1657 2.1657 2.2984 2.2984 2.3957 2.3957 2.5637 2.5637 2.6458 2.6458 3.2188 3.2188 3.3913 3.3913 4.2241 4.2241 4.7413 4.7413 12.1043 12.1043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8175 0.8175 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5037-0.3491 ( 4069 PWs) bands (ev): -20.3956 -20.3956 -20.1638 -20.1638 -20.0170 -20.0170 -19.9805 -19.9805 -19.9627 -19.9627 -19.9056 -19.9056 -4.1440 -4.1440 -3.9114 -3.9114 -3.5729 -3.5729 -2.8042 -2.8042 -2.7197 -2.7197 -2.7144 -2.7144 -2.4769 -2.4769 -1.7526 -1.7526 -1.6999 -1.6999 -1.6405 -1.6405 -1.5150 -1.5150 -0.9565 -0.9565 -0.8562 -0.8562 -0.7848 -0.7848 -0.6651 -0.6651 -0.5922 -0.5922 -0.4369 -0.4369 -0.2113 -0.2113 1.8207 1.8207 2.1854 2.1854 2.3011 2.3011 2.4275 2.4275 2.5427 2.5427 2.6293 2.6293 3.1734 3.1734 3.5214 3.5214 4.0595 4.0595 4.8678 4.8678 11.2677 11.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9545 0.9545 0.0347 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5037-0.1374 ( 4067 PWs) bands (ev): -20.4318 -20.4318 -20.1617 -20.1617 -19.9965 -19.9965 -19.9815 -19.9815 -19.9388 -19.9388 -19.9117 -19.9117 -4.1152 -4.1152 -3.7399 -3.7399 -3.4767 -3.4767 -3.0328 -3.0328 -2.8024 -2.8024 -2.6809 -2.6809 -2.6394 -2.6394 -2.0144 -2.0144 -1.9075 -1.9075 -1.7151 -1.7151 -1.2168 -1.2168 -1.0877 -1.0877 -0.7618 -0.7618 -0.6457 -0.6457 -0.5139 -0.5139 -0.4749 -0.4749 -0.4145 -0.4145 -0.2134 -0.2134 1.9240 1.9240 2.2297 2.2297 2.3019 2.3019 2.3809 2.3809 2.4721 2.4721 2.6612 2.6612 3.2003 3.2003 3.7535 3.7535 3.9701 3.9701 4.7504 4.7504 10.6273 10.6273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3055-0.0000 ( 4059 PWs) bands (ev): -20.5741 -20.5741 -20.0561 -20.0561 -19.9773 -19.9773 -19.9452 -19.9452 -19.9358 -19.9358 -19.9195 -19.9195 -4.2201 -4.2201 -3.4897 -3.4897 -3.3534 -3.3534 -3.2585 -3.2585 -3.0439 -3.0439 -2.8104 -2.8104 -2.6300 -2.6300 -2.4560 -2.4560 -2.2039 -2.2039 -1.3892 -1.3892 -0.9425 -0.9425 -0.8415 -0.8415 -0.6528 -0.6528 -0.5696 -0.5696 -0.4385 -0.4385 -0.3573 -0.3573 -0.2484 -0.2484 -0.1592 -0.1592 1.9078 1.9078 1.9771 1.9771 2.1005 2.1005 2.4061 2.4061 2.5499 2.5499 2.6950 2.6950 3.1816 3.1816 3.4394 3.4394 4.4747 4.4747 4.8243 4.8243 9.3878 9.3878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9247 0.9247 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3055 0.2117 ( 4066 PWs) bands (ev): -20.5358 -20.5358 -20.0816 -20.0816 -19.9728 -19.9728 -19.9598 -19.9598 -19.9489 -19.9489 -19.9138 -19.9138 -4.1975 -4.1975 -3.5517 -3.5517 -3.4683 -3.4683 -3.1311 -3.1311 -2.9055 -2.9055 -2.8296 -2.8296 -2.7019 -2.7019 -2.1809 -2.1809 -2.1567 -2.1567 -1.3555 -1.3555 -1.3107 -1.3107 -0.8549 -0.8549 -0.6282 -0.6282 -0.5897 -0.5897 -0.4502 -0.4502 -0.3929 -0.3929 -0.3199 -0.3199 -0.1673 -0.1673 1.8383 1.8383 2.1273 2.1273 2.1867 2.1867 2.3518 2.3518 2.5784 2.5784 2.6517 2.6517 3.1734 3.1734 3.5923 3.5923 4.2094 4.2094 4.8706 4.8706 9.7275 9.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6026 0.6026 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3055 0.4234 ( 4067 PWs) bands (ev): -20.4318 -20.4318 -20.1617 -20.1617 -19.9966 -19.9966 -19.9815 -19.9815 -19.9388 -19.9388 -19.9117 -19.9117 -4.1152 -4.1152 -3.7399 -3.7399 -3.4767 -3.4767 -3.0328 -3.0328 -2.8024 -2.8024 -2.6809 -2.6809 -2.6394 -2.6394 -2.0145 -2.0145 -1.9075 -1.9075 -1.7151 -1.7151 -1.2168 -1.2168 -1.0877 -1.0877 -0.7617 -0.7617 -0.6457 -0.6457 -0.5139 -0.5139 -0.4749 -0.4749 -0.4145 -0.4145 -0.2134 -0.2134 1.9240 1.9240 2.2297 2.2297 2.3019 2.3019 2.3809 2.3809 2.4721 2.4721 2.6612 2.6612 3.2003 3.2003 3.7535 3.7535 3.9701 3.9701 4.7504 4.7504 10.6273 10.6273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3055-0.6351 ( 4082 PWs) bands (ev): -20.2925 -20.2925 -20.2923 -20.2923 -20.0002 -20.0002 -20.0000 -20.0000 -19.9213 -19.9213 -19.9205 -19.9205 -3.9614 -3.9614 -3.9604 -3.9604 -3.2669 -3.2669 -3.2656 -3.2656 -2.6228 -2.6228 -2.6191 -2.6191 -2.3921 -2.3921 -2.3872 -2.3872 -1.6850 -1.6850 -1.6728 -1.6728 -1.1682 -1.1682 -1.1674 -1.1674 -0.8618 -0.8618 -0.8583 -0.8583 -0.5313 -0.5313 -0.5111 -0.5111 -0.3271 -0.3271 -0.3263 -0.3263 2.1063 2.1063 2.1313 2.1313 2.3346 2.3346 2.3586 2.3586 2.5618 2.5618 2.6151 2.6151 3.3745 3.3745 3.3759 3.3759 4.4117 4.4117 4.4122 4.4122 11.8599 11.8615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8375 0.8375 0.0927 0.0927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3055-0.4234 ( 4067 PWs) bands (ev): -20.4318 -20.4318 -20.1617 -20.1617 -19.9966 -19.9966 -19.9815 -19.9815 -19.9388 -19.9388 -19.9117 -19.9117 -4.1152 -4.1152 -3.7399 -3.7399 -3.4767 -3.4767 -3.0328 -3.0328 -2.8024 -2.8024 -2.6809 -2.6809 -2.6394 -2.6394 -2.0145 -2.0145 -1.9075 -1.9075 -1.7151 -1.7151 -1.2168 -1.2168 -1.0877 -1.0877 -0.7617 -0.7617 -0.6457 -0.6457 -0.5139 -0.5139 -0.4749 -0.4749 -0.4145 -0.4145 -0.2134 -0.2134 1.9240 1.9240 2.2297 2.2297 2.3019 2.3019 2.3809 2.3809 2.4721 2.4721 2.6612 2.6612 3.2003 3.2003 3.7535 3.7535 3.9701 3.9701 4.7504 4.7504 10.6273 10.6273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3055-0.2117 ( 4066 PWs) bands (ev): -20.5358 -20.5358 -20.0816 -20.0816 -19.9728 -19.9728 -19.9598 -19.9598 -19.9489 -19.9489 -19.9138 -19.9138 -4.1975 -4.1975 -3.5517 -3.5517 -3.4683 -3.4683 -3.1311 -3.1311 -2.9055 -2.9055 -2.8296 -2.8296 -2.7019 -2.7019 -2.1809 -2.1809 -2.1567 -2.1567 -1.3555 -1.3555 -1.3107 -1.3107 -0.8549 -0.8549 -0.6282 -0.6282 -0.5897 -0.5897 -0.4502 -0.4502 -0.3929 -0.3929 -0.3199 -0.3199 -0.1673 -0.1673 1.8383 1.8383 2.1273 2.1273 2.1867 2.1867 2.3518 2.3518 2.5784 2.5784 2.6516 2.6516 3.1734 3.1734 3.5923 3.5923 4.2094 4.2094 4.8706 4.8706 9.7275 9.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6028 0.6028 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2146-0.1487 ( 4070 PWs) bands (ev): -20.5150 -20.5150 -20.1347 -20.1347 -19.9579 -19.9579 -19.9561 -19.9561 -19.9296 -19.9296 -19.9209 -19.9209 -4.0570 -4.0570 -3.4046 -3.4046 -3.3782 -3.3782 -3.2898 -3.2898 -3.0511 -3.0511 -2.9528 -2.9528 -2.4513 -2.4513 -2.2882 -2.2882 -2.2602 -2.2602 -1.3736 -1.3736 -1.3526 -1.3526 -1.2350 -1.2350 -0.5642 -0.5642 -0.4803 -0.4803 -0.3963 -0.3963 -0.3721 -0.3721 -0.2353 -0.2353 -0.1893 -0.1893 2.0475 2.0475 2.0887 2.0887 2.1553 2.1553 2.5161 2.5161 2.5328 2.5328 2.6133 2.6133 3.3773 3.3773 3.4549 3.4549 4.4460 4.4460 4.4879 4.4879 9.8089 9.8089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9933 0.9933 0.9774 0.9774 0.1043 0.1043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2146 0.0630 ( 4054 PWs) bands (ev): -20.5378 -20.5378 -20.0832 -20.0832 -19.9687 -19.9687 -19.9605 -19.9605 -19.9487 -19.9487 -19.9138 -19.9138 -4.1816 -4.1816 -3.5549 -3.5549 -3.4695 -3.4695 -3.1433 -3.1433 -2.9134 -2.9134 -2.7812 -2.7812 -2.6686 -2.6686 -2.2391 -2.2391 -2.1679 -2.1679 -1.3993 -1.3993 -1.1936 -1.1936 -0.9123 -0.9123 -0.7063 -0.7063 -0.5500 -0.5500 -0.4757 -0.4757 -0.3779 -0.3779 -0.2843 -0.2843 -0.1925 -0.1925 1.8286 1.8286 2.1320 2.1320 2.1898 2.1898 2.3540 2.3540 2.5825 2.5825 2.6660 2.6660 3.1954 3.1954 3.5640 3.5640 4.1916 4.1916 4.8807 4.8807 9.6936 9.6936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5280 0.5280 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2146 0.2747 ( 4077 PWs) bands (ev): -20.4923 -20.4923 -20.0717 -20.0717 -19.9933 -19.9933 -19.9792 -19.9792 -19.9715 -19.9715 -19.9103 -19.9103 -4.2383 -4.2383 -3.7266 -3.7266 -3.6152 -3.6152 -2.8483 -2.8483 -2.8346 -2.8346 -2.6613 -2.6613 -2.6594 -2.6594 -1.9611 -1.9611 -1.9445 -1.9445 -1.3459 -1.3459 -1.2609 -1.2609 -1.1411 -1.1411 -0.9039 -0.9039 -0.5882 -0.5882 -0.5042 -0.5042 -0.4183 -0.4183 -0.3936 -0.3936 -0.2046 -0.2046 1.7050 1.7050 2.1579 2.1579 2.2269 2.2269 2.3429 2.3429 2.5740 2.5740 2.6731 2.6731 3.1610 3.1610 3.7713 3.7713 3.8226 3.8226 5.0274 5.0274 10.2152 10.2152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6770 0.6770 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2146-0.7838 ( 4049 PWs) bands (ev): -20.3969 -20.3969 -20.1611 -20.1611 -20.0169 -20.0169 -19.9801 -19.9801 -19.9635 -19.9635 -19.9068 -19.9068 -4.1398 -4.1398 -3.9142 -3.9142 -3.5707 -3.5707 -2.8060 -2.8060 -2.7522 -2.7522 -2.6636 -2.6636 -2.4727 -2.4727 -1.9119 -1.9119 -1.6443 -1.6443 -1.6192 -1.6192 -1.3658 -1.3658 -1.1392 -1.1392 -0.8656 -0.8656 -0.7896 -0.7896 -0.5995 -0.5995 -0.5664 -0.5664 -0.3975 -0.3975 -0.2269 -0.2269 1.8123 1.8123 2.1795 2.1795 2.2816 2.2816 2.4280 2.4280 2.5543 2.5543 2.6490 2.6490 3.1857 3.1857 3.5067 3.5067 4.0449 4.0449 4.8810 4.8810 11.2052 11.2052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8989 0.8989 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2146-0.5721 ( 4061 PWs) bands (ev): -20.2968 -20.2968 -20.2877 -20.2877 -20.0176 -20.0176 -19.9718 -19.9718 -19.9447 -19.9447 -19.9081 -19.9081 -4.0061 -4.0061 -3.8977 -3.8977 -3.4367 -3.4367 -3.0105 -3.0105 -2.8264 -2.8264 -2.5180 -2.5180 -2.4646 -2.4646 -2.2612 -2.2612 -1.9430 -1.9430 -1.3584 -1.3584 -1.2740 -1.2740 -1.0965 -1.0965 -0.9279 -0.9279 -0.8575 -0.8575 -0.6511 -0.6511 -0.3990 -0.3990 -0.3766 -0.3766 -0.2773 -0.2773 2.0616 2.0616 2.1808 2.1808 2.3228 2.3228 2.3673 2.3673 2.5516 2.5516 2.6209 2.6209 3.3351 3.3351 3.4257 3.4257 4.3317 4.3317 4.4834 4.4834 11.6520 11.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9156 0.9156 0.0626 0.0626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2146-0.3604 ( 4071 PWs) bands (ev): -20.4270 -20.4270 -20.1997 -20.1997 -19.9869 -19.9869 -19.9585 -19.9585 -19.9336 -19.9336 -19.9153 -19.9153 -4.0177 -4.0177 -3.5865 -3.5865 -3.3308 -3.3308 -3.1970 -3.1970 -3.0897 -3.0897 -2.7664 -2.7664 -2.4452 -2.4452 -2.1985 -2.1985 -1.9486 -1.9486 -1.7902 -1.7902 -1.2628 -1.2628 -1.2221 -1.2221 -0.6980 -0.6980 -0.6421 -0.6421 -0.4113 -0.4113 -0.3692 -0.3692 -0.3112 -0.3112 -0.2269 -0.2269 2.1068 2.1068 2.1912 2.1912 2.3389 2.3389 2.3602 2.3602 2.4546 2.4546 2.6297 2.6297 3.3022 3.3022 3.9315 3.9315 3.9426 3.9426 4.5054 4.5054 10.5249 10.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0338 0.0338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0164-0.2230 ( 4054 PWs) bands (ev): -20.5378 -20.5378 -20.0831 -20.0831 -19.9687 -19.9687 -19.9605 -19.9605 -19.9487 -19.9487 -19.9138 -19.9138 -4.1816 -4.1816 -3.5550 -3.5550 -3.4695 -3.4695 -3.1432 -3.1432 -2.9134 -2.9134 -2.7812 -2.7812 -2.6686 -2.6686 -2.2391 -2.2391 -2.1679 -2.1679 -1.3993 -1.3993 -1.1936 -1.1936 -0.9123 -0.9123 -0.7063 -0.7063 -0.5500 -0.5500 -0.4757 -0.4757 -0.3779 -0.3779 -0.2843 -0.2843 -0.1925 -0.1925 1.8286 1.8286 2.1320 2.1320 2.1898 2.1898 2.3540 2.3540 2.5825 2.5825 2.6660 2.6660 3.1954 3.1954 3.5640 3.5640 4.1916 4.1916 4.8806 4.8806 9.6936 9.6936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5281 0.5281 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0164-0.0113 ( 4061 PWs) bands (ev): -20.5787 -20.5787 -20.0677 -20.0677 -19.9641 -19.9641 -19.9456 -19.9456 -19.9370 -19.9370 -19.9153 -19.9153 -4.1737 -4.1737 -3.5074 -3.5074 -3.3722 -3.3722 -3.1913 -3.1913 -3.0939 -3.0939 -2.7274 -2.7274 -2.5734 -2.5734 -2.4696 -2.4696 -2.3232 -2.3232 -1.3010 -1.3010 -0.9790 -0.9790 -0.7513 -0.7513 -0.7295 -0.7295 -0.6483 -0.6483 -0.4514 -0.4514 -0.4164 -0.4164 -0.2259 -0.2259 -0.2069 -0.2069 1.9153 1.9153 1.9841 1.9841 2.1194 2.1194 2.4290 2.4290 2.5544 2.5544 2.6953 2.6953 3.2254 3.2254 3.3897 3.3897 4.4507 4.4507 4.8276 4.8276 9.3165 9.3165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8987 0.8987 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0164 0.2004 ( 4065 PWs) bands (ev): -20.5422 -20.5422 -20.0960 -20.0960 -19.9630 -19.9630 -19.9525 -19.9525 -19.9404 -19.9404 -19.9188 -19.9188 -4.1387 -4.1387 -3.5741 -3.5741 -3.4336 -3.4336 -3.1635 -3.1635 -2.8666 -2.8666 -2.7825 -2.7825 -2.6721 -2.6721 -2.2430 -2.2430 -2.1909 -2.1909 -1.3058 -1.3058 -1.2196 -1.2196 -0.8615 -0.8615 -0.7355 -0.7355 -0.6871 -0.6871 -0.4817 -0.4817 -0.4492 -0.4492 -0.2624 -0.2624 -0.2248 -0.2248 1.8471 1.8471 2.1487 2.1487 2.1993 2.1993 2.3594 2.3594 2.5937 2.5937 2.6679 2.6679 3.2039 3.2039 3.5506 3.5506 4.1858 4.1858 4.8681 4.8681 9.6219 9.6219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3301 0.3301 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0164-0.8581 ( 4061 PWs) bands (ev): -20.4381 -20.4381 -20.1681 -20.1681 -19.9879 -19.9879 -19.9819 -19.9819 -19.9359 -19.9359 -19.9104 -19.9104 -4.0793 -4.0793 -3.7236 -3.7236 -3.4861 -3.4861 -3.0463 -3.0463 -2.8237 -2.8237 -2.6476 -2.6476 -2.5739 -2.5739 -2.0743 -2.0743 -1.8142 -1.8142 -1.7411 -1.7411 -1.2295 -1.2295 -1.0299 -1.0299 -0.8656 -0.8656 -0.6887 -0.6887 -0.5827 -0.5827 -0.4498 -0.4498 -0.4020 -0.4020 -0.2712 -0.2712 1.9339 1.9339 2.2292 2.2292 2.3015 2.3015 2.4090 2.4090 2.4963 2.4963 2.6586 2.6586 3.2337 3.2337 3.7309 3.7309 3.9289 3.9289 4.7501 4.7501 10.5163 10.5163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0164-0.6464 ( 4062 PWs) bands (ev): -20.2961 -20.2961 -20.2928 -20.2928 -20.0015 -20.0015 -19.9948 -19.9948 -19.9335 -19.9335 -19.9079 -19.9079 -3.9598 -3.9598 -3.9462 -3.9462 -3.3286 -3.3286 -3.2115 -3.2115 -2.6454 -2.6454 -2.5964 -2.5964 -2.4314 -2.4314 -2.3279 -2.3279 -1.6586 -1.6586 -1.5799 -1.5799 -1.3251 -1.3251 -1.1852 -1.1852 -0.7942 -0.7942 -0.7770 -0.7770 -0.6744 -0.6744 -0.4942 -0.4942 -0.3769 -0.3769 -0.3026 -0.3026 2.1013 2.1013 2.1428 2.1428 2.3478 2.3478 2.3911 2.3911 2.5475 2.5475 2.5988 2.5988 3.3602 3.3602 3.3977 3.3977 4.3866 4.3866 4.4188 4.4188 11.7705 11.7710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9362 0.9362 0.2526 0.2526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0164-0.4347 ( 4067 PWs) bands (ev): -20.4318 -20.4318 -20.1616 -20.1616 -19.9966 -19.9966 -19.9815 -19.9815 -19.9388 -19.9388 -19.9117 -19.9117 -4.1152 -4.1152 -3.7399 -3.7399 -3.4767 -3.4767 -3.0328 -3.0328 -2.8024 -2.8024 -2.6809 -2.6809 -2.6394 -2.6394 -2.0144 -2.0144 -1.9075 -1.9075 -1.7151 -1.7151 -1.2168 -1.2168 -1.0877 -1.0877 -0.7618 -0.7618 -0.6457 -0.6457 -0.5139 -0.5139 -0.4749 -0.4749 -0.4145 -0.4145 -0.2134 -0.2134 1.9240 1.9240 2.2297 2.2297 2.3019 2.3019 2.3809 2.3809 2.4721 2.4721 2.6612 2.6612 3.2003 3.2003 3.7535 3.7535 3.9701 3.9701 4.7504 4.7504 10.6273 10.6273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1818-0.2974 ( 4077 PWs) bands (ev): -20.4924 -20.4924 -20.0717 -20.0717 -19.9933 -19.9933 -19.9792 -19.9792 -19.9716 -19.9716 -19.9103 -19.9103 -4.2384 -4.2384 -3.7266 -3.7266 -3.6152 -3.6152 -2.8483 -2.8483 -2.8346 -2.8346 -2.6613 -2.6613 -2.6594 -2.6594 -1.9611 -1.9611 -1.9445 -1.9445 -1.3459 -1.3459 -1.2609 -1.2609 -1.1411 -1.1411 -0.9039 -0.9039 -0.5882 -0.5882 -0.5042 -0.5042 -0.4183 -0.4183 -0.3936 -0.3936 -0.2046 -0.2046 1.7050 1.7050 2.1579 2.1579 2.2269 2.2269 2.3429 2.3429 2.5740 2.5740 2.6731 2.6731 3.1610 3.1610 3.7713 3.7713 3.8226 3.8226 5.0274 5.0274 10.2152 10.2152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6771 0.6771 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1818-0.0857 ( 4065 PWs) bands (ev): -20.5422 -20.5422 -20.0960 -20.0960 -19.9630 -19.9630 -19.9525 -19.9525 -19.9404 -19.9404 -19.9188 -19.9188 -4.1387 -4.1387 -3.5741 -3.5741 -3.4336 -3.4336 -3.1634 -3.1634 -2.8666 -2.8666 -2.7825 -2.7825 -2.6721 -2.6721 -2.2430 -2.2430 -2.1909 -2.1909 -1.3058 -1.3058 -1.2196 -1.2196 -0.8615 -0.8615 -0.7355 -0.7355 -0.6871 -0.6871 -0.4817 -0.4817 -0.4492 -0.4492 -0.2624 -0.2624 -0.2248 -0.2248 1.8471 1.8471 2.1487 2.1487 2.1993 2.1993 2.3594 2.3594 2.5937 2.5937 2.6679 2.6679 3.2039 3.2039 3.5506 3.5506 4.1858 4.1858 4.8681 4.8681 9.6219 9.6219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3301 0.3301 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1818 0.1260 ( 4033 PWs) bands (ev): -20.5239 -20.5239 -20.1524 -20.1524 -19.9365 -19.9365 -19.9354 -19.9354 -19.9349 -19.9349 -19.9313 -19.9313 -3.9458 -3.9458 -3.4181 -3.4181 -3.4174 -3.4174 -3.0911 -3.0911 -3.0731 -3.0731 -3.0685 -3.0685 -2.4199 -2.4199 -2.2976 -2.2976 -2.2788 -2.2788 -1.3107 -1.3107 -1.2602 -1.2602 -1.2452 -1.2452 -0.7790 -0.7790 -0.5509 -0.5509 -0.4415 -0.4415 -0.4181 -0.4181 -0.2471 -0.2471 -0.2247 -0.2247 2.0516 2.0516 2.1396 2.1396 2.1913 2.1913 2.5298 2.5298 2.5447 2.5447 2.6288 2.6288 3.4062 3.4062 3.4079 3.4079 4.4492 4.4492 4.4516 4.4516 9.6568 9.6568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9818 0.9818 0.9474 0.9474 0.0360 0.0360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1818-0.9325 ( 4037 PWs) bands (ev): -20.4380 -20.4380 -20.2131 -20.2131 -19.9728 -19.9728 -19.9539 -19.9539 -19.9296 -19.9296 -19.9139 -19.9139 -3.9407 -3.9407 -3.4909 -3.4909 -3.3366 -3.3366 -3.2271 -3.2271 -3.1608 -3.1608 -2.7306 -2.7306 -2.3446 -2.3446 -2.2231 -2.2231 -1.8873 -1.8873 -1.8472 -1.8472 -1.2222 -1.2222 -1.1859 -1.1859 -0.8378 -0.8378 -0.7066 -0.7066 -0.4818 -0.4818 -0.4223 -0.4223 -0.3217 -0.3217 -0.3021 -0.3021 2.1210 2.1210 2.2110 2.2110 2.3717 2.3717 2.4042 2.4042 2.4784 2.4784 2.6213 2.6213 3.3369 3.3369 3.8881 3.8881 3.8996 3.8996 4.4994 4.4994 10.3368 10.3368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0608 0.0608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1818-0.7208 ( 4055 PWs) bands (ev): -20.3057 -20.3057 -20.2916 -20.2916 -20.0124 -20.0124 -19.9724 -19.9724 -19.9397 -19.9397 -19.9050 -19.9050 -3.9816 -3.9816 -3.8723 -3.8723 -3.4603 -3.4603 -2.9576 -2.9576 -2.8914 -2.8914 -2.5277 -2.5277 -2.4453 -2.4453 -2.1390 -2.1390 -1.9423 -1.9423 -1.3639 -1.3639 -1.1828 -1.1828 -1.0942 -1.0942 -1.0232 -1.0232 -0.9516 -0.9516 -0.5855 -0.5855 -0.5598 -0.5598 -0.4105 -0.4105 -0.2800 -0.2800 2.0693 2.0693 2.2051 2.2051 2.3607 2.3607 2.3906 2.3906 2.5445 2.5445 2.5999 2.5999 3.3598 3.3598 3.4040 3.4040 4.3378 4.3378 4.4411 4.4411 11.4803 11.4803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9483 0.9483 0.2378 0.2378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1818-0.5091 ( 4069 PWs) bands (ev): -20.3956 -20.3956 -20.1638 -20.1638 -20.0170 -20.0170 -19.9805 -19.9805 -19.9628 -19.9628 -19.9057 -19.9057 -4.1440 -4.1440 -3.9114 -3.9114 -3.5729 -3.5729 -2.8042 -2.8042 -2.7197 -2.7197 -2.7144 -2.7144 -2.4769 -2.4769 -1.7526 -1.7526 -1.6999 -1.6999 -1.6405 -1.6405 -1.5150 -1.5150 -0.9565 -0.9565 -0.8562 -0.8562 -0.7848 -0.7848 -0.6651 -0.6651 -0.5922 -0.5922 -0.4369 -0.4369 -0.2113 -0.2113 1.8207 1.8207 2.1854 2.1854 2.3011 2.3011 2.4275 2.4275 2.5427 2.5427 2.6293 2.6293 3.1734 3.1734 3.5214 3.5214 4.0596 4.0596 4.8678 4.8678 11.2677 11.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9545 0.9545 0.0347 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8092 0.0743 ( 4049 PWs) bands (ev): -20.3969 -20.3969 -20.1610 -20.1610 -20.0169 -20.0169 -19.9801 -19.9801 -19.9635 -19.9635 -19.9069 -19.9069 -4.1398 -4.1398 -3.9141 -3.9141 -3.5707 -3.5707 -2.8060 -2.8060 -2.7522 -2.7522 -2.6636 -2.6636 -2.4727 -2.4727 -1.9119 -1.9119 -1.6443 -1.6443 -1.6191 -1.6191 -1.3658 -1.3658 -1.1392 -1.1392 -0.8656 -0.8656 -0.7896 -0.7896 -0.5995 -0.5995 -0.5664 -0.5664 -0.3976 -0.3976 -0.2269 -0.2269 1.8123 1.8123 2.1795 2.1795 2.2816 2.2816 2.4280 2.4280 2.5543 2.5543 2.6490 2.6490 3.1857 3.1857 3.5067 3.5067 4.0449 4.0449 4.8810 4.8810 11.2052 11.2052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8989 0.8989 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8092 0.2860 ( 4061 PWs) bands (ev): -20.4381 -20.4381 -20.1680 -20.1680 -19.9880 -19.9880 -19.9818 -19.9818 -19.9359 -19.9359 -19.9104 -19.9104 -4.0794 -4.0794 -3.7236 -3.7236 -3.4861 -3.4861 -3.0463 -3.0463 -2.8237 -2.8237 -2.6476 -2.6476 -2.5739 -2.5739 -2.0743 -2.0743 -1.8142 -1.8142 -1.7411 -1.7411 -1.2295 -1.2295 -1.0300 -1.0300 -0.8656 -0.8656 -0.6887 -0.6887 -0.5827 -0.5827 -0.4498 -0.4498 -0.4020 -0.4020 -0.2712 -0.2712 1.9339 1.9339 2.2292 2.2292 2.3015 2.3015 2.4090 2.4090 2.4963 2.4963 2.6586 2.6586 3.2337 3.2337 3.7309 3.7309 3.9289 3.9289 4.7501 4.7501 10.5163 10.5163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8092 0.4978 ( 4037 PWs) bands (ev): -20.4380 -20.4380 -20.2131 -20.2131 -19.9728 -19.9728 -19.9539 -19.9539 -19.9296 -19.9296 -19.9139 -19.9139 -3.9407 -3.9407 -3.4909 -3.4909 -3.3366 -3.3366 -3.2271 -3.2271 -3.1607 -3.1607 -2.7306 -2.7306 -2.3446 -2.3446 -2.2231 -2.2231 -1.8873 -1.8873 -1.8472 -1.8472 -1.2222 -1.2222 -1.1859 -1.1859 -0.8378 -0.8378 -0.7066 -0.7066 -0.4818 -0.4818 -0.4223 -0.4223 -0.3217 -0.3217 -0.3021 -0.3021 2.1210 2.1210 2.2110 2.2110 2.3717 2.3717 2.4042 2.4042 2.4784 2.4784 2.6213 2.6213 3.3369 3.3369 3.8881 3.8881 3.8996 3.8996 4.4994 4.4994 10.3368 10.3368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0608 0.0608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8092-0.5608 ( 4045 PWs) bands (ev): -20.3878 -20.3878 -20.2619 -20.2619 -19.9698 -19.9698 -19.9581 -19.9581 -19.9290 -19.9290 -19.9171 -19.9171 -3.8316 -3.8316 -3.6965 -3.6965 -3.4504 -3.4504 -2.9948 -2.9948 -2.9891 -2.9891 -2.8743 -2.8743 -2.4023 -2.4023 -1.9424 -1.9424 -1.8411 -1.8411 -1.7054 -1.7054 -1.6751 -1.6751 -1.2476 -1.2476 -0.7554 -0.7554 -0.7360 -0.7360 -0.4586 -0.4586 -0.4453 -0.4453 -0.3885 -0.3885 -0.3087 -0.3087 2.0999 2.0999 2.2986 2.2986 2.3826 2.3826 2.4230 2.4230 2.4919 2.4919 2.5917 2.5917 3.4129 3.4129 3.6868 3.6868 4.0168 4.0168 4.4449 4.4449 10.7502 10.7502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.3636 0.3636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8092-0.3491 ( 4044 PWs) bands (ev): -20.3012 -20.3012 -20.3011 -20.3011 -19.9944 -19.9944 -19.9939 -19.9939 -19.9185 -19.9185 -19.9178 -19.9178 -3.9290 -3.9290 -3.9277 -3.9277 -3.2753 -3.2753 -3.2737 -3.2737 -2.6272 -2.6272 -2.6235 -2.6235 -2.3621 -2.3621 -2.3513 -2.3513 -1.5819 -1.5819 -1.5815 -1.5815 -1.1997 -1.1997 -1.1992 -1.1992 -0.9621 -0.9621 -0.9573 -0.9573 -0.5550 -0.5550 -0.5440 -0.5440 -0.3734 -0.3734 -0.3701 -0.3701 2.1130 2.1130 2.1518 2.1518 2.3808 2.3808 2.3928 2.3928 2.5507 2.5507 2.6023 2.6023 3.3772 3.3772 3.3806 3.3806 4.3874 4.3874 4.3882 4.3882 11.6676 11.6681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9206 0.9206 0.2074 0.2074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8092-0.1374 ( 4053 PWs) bands (ev): -20.3432 -20.3432 -20.2112 -20.2112 -20.0253 -20.0253 -20.0005 -20.0005 -19.9386 -19.9386 -19.9088 -19.9088 -4.0861 -4.0861 -3.9834 -3.9834 -3.4912 -3.4912 -2.9757 -2.9757 -2.6726 -2.6726 -2.5591 -2.5591 -2.3966 -2.3966 -2.1551 -2.1551 -1.4840 -1.4840 -1.4147 -1.4147 -1.2928 -1.2928 -1.1737 -1.1737 -1.0053 -1.0053 -0.8719 -0.8719 -0.6240 -0.6240 -0.5828 -0.5828 -0.5079 -0.5079 -0.2625 -0.2625 1.9160 1.9160 2.1657 2.1657 2.2984 2.2984 2.3957 2.3957 2.5637 2.5637 2.6458 2.6458 3.2188 3.2188 3.3913 3.3913 4.2241 4.2241 4.7413 4.7413 12.1043 12.1043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8174 0.8174 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6110-0.0000 ( 4061 PWs) bands (ev): -20.2967 -20.2967 -20.2877 -20.2877 -20.0176 -20.0176 -19.9718 -19.9718 -19.9447 -19.9447 -19.9081 -19.9081 -4.0060 -4.0060 -3.8977 -3.8977 -3.4368 -3.4368 -3.0105 -3.0105 -2.8264 -2.8264 -2.5180 -2.5180 -2.4646 -2.4646 -2.2612 -2.2612 -1.9430 -1.9430 -1.3584 -1.3584 -1.2740 -1.2740 -1.0964 -1.0964 -0.9279 -0.9279 -0.8575 -0.8575 -0.6511 -0.6511 -0.3990 -0.3990 -0.3766 -0.3766 -0.2773 -0.2773 2.0616 2.0616 2.1808 2.1808 2.3228 2.3228 2.3673 2.3673 2.5516 2.5516 2.6209 2.6209 3.3351 3.3351 3.4257 3.4257 4.3317 4.3317 4.4834 4.4834 11.6520 11.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9156 0.9156 0.0626 0.0626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6110 0.2117 ( 4062 PWs) bands (ev): -20.2961 -20.2961 -20.2928 -20.2928 -20.0016 -20.0016 -19.9948 -19.9948 -19.9335 -19.9335 -19.9079 -19.9079 -3.9598 -3.9598 -3.9462 -3.9462 -3.3286 -3.3286 -3.2115 -3.2115 -2.6454 -2.6454 -2.5964 -2.5964 -2.4314 -2.4314 -2.3279 -2.3279 -1.6586 -1.6586 -1.5799 -1.5799 -1.3251 -1.3251 -1.1852 -1.1852 -0.7942 -0.7942 -0.7770 -0.7770 -0.6744 -0.6744 -0.4942 -0.4942 -0.3769 -0.3769 -0.3026 -0.3026 2.1013 2.1013 2.1428 2.1428 2.3478 2.3478 2.3911 2.3911 2.5475 2.5475 2.5988 2.5988 3.3602 3.3602 3.3977 3.3977 4.3866 4.3866 4.4187 4.4187 11.7712 11.7718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9361 0.9361 0.2526 0.2526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6110 0.4234 ( 4055 PWs) bands (ev): -20.3057 -20.3057 -20.2916 -20.2916 -20.0125 -20.0125 -19.9724 -19.9724 -19.9397 -19.9397 -19.9050 -19.9050 -3.9817 -3.9817 -3.8723 -3.8723 -3.4603 -3.4603 -2.9576 -2.9576 -2.8913 -2.8913 -2.5277 -2.5277 -2.4454 -2.4454 -2.1390 -2.1390 -1.9423 -1.9423 -1.3639 -1.3639 -1.1827 -1.1827 -1.0942 -1.0942 -1.0232 -1.0232 -0.9516 -0.9516 -0.5855 -0.5855 -0.5598 -0.5598 -0.4105 -0.4105 -0.2800 -0.2800 2.0693 2.0693 2.2051 2.2051 2.3607 2.3607 2.3906 2.3906 2.5445 2.5445 2.5999 2.5999 3.3598 3.3598 3.4040 3.4040 4.3378 4.3378 4.4411 4.4411 11.4803 11.4803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9483 0.9483 0.2379 0.2379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6110-0.6351 ( 4044 PWs) bands (ev): -20.3012 -20.3012 -20.3011 -20.3011 -19.9944 -19.9944 -19.9939 -19.9939 -19.9185 -19.9185 -19.9178 -19.9178 -3.9290 -3.9290 -3.9277 -3.9277 -3.2753 -3.2753 -3.2736 -3.2736 -2.6272 -2.6272 -2.6236 -2.6236 -2.3621 -2.3621 -2.3513 -2.3513 -1.5819 -1.5819 -1.5815 -1.5815 -1.1997 -1.1997 -1.1992 -1.1992 -0.9621 -0.9621 -0.9573 -0.9573 -0.5550 -0.5550 -0.5440 -0.5440 -0.3734 -0.3734 -0.3701 -0.3701 2.1130 2.1130 2.1518 2.1518 2.3808 2.3808 2.3928 2.3928 2.5507 2.5507 2.6023 2.6023 3.3772 3.3772 3.3806 3.3806 4.3874 4.3874 4.3882 4.3882 11.6675 11.6683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9206 0.9206 0.2075 0.2075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6110-0.4234 ( 4055 PWs) bands (ev): -20.3057 -20.3057 -20.2916 -20.2916 -20.0125 -20.0125 -19.9724 -19.9724 -19.9397 -19.9397 -19.9050 -19.9050 -3.9817 -3.9817 -3.8723 -3.8723 -3.4603 -3.4603 -2.9576 -2.9576 -2.8913 -2.8913 -2.5277 -2.5277 -2.4453 -2.4453 -2.1390 -2.1390 -1.9423 -1.9423 -1.3639 -1.3639 -1.1827 -1.1827 -1.0942 -1.0942 -1.0232 -1.0232 -0.9516 -0.9516 -0.5855 -0.5855 -0.5598 -0.5598 -0.4105 -0.4105 -0.2800 -0.2800 2.0693 2.0693 2.2051 2.2051 2.3607 2.3607 2.3906 2.3906 2.5445 2.5445 2.5999 2.5999 3.3598 3.3598 3.4040 3.4040 4.3378 4.3378 4.4411 4.4411 11.4803 11.4803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9482 0.9482 0.2378 0.2378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6110-0.2117 ( 4062 PWs) bands (ev): -20.2961 -20.2961 -20.2928 -20.2928 -20.0015 -20.0015 -19.9948 -19.9948 -19.9335 -19.9335 -19.9079 -19.9079 -3.9598 -3.9598 -3.9462 -3.9462 -3.3286 -3.3286 -3.2115 -3.2115 -2.6454 -2.6454 -2.5964 -2.5964 -2.4314 -2.4314 -2.3279 -2.3279 -1.6586 -1.6586 -1.5799 -1.5799 -1.3251 -1.3251 -1.1852 -1.1852 -0.7942 -0.7942 -0.7770 -0.7770 -0.6744 -0.6744 -0.4942 -0.4942 -0.3769 -0.3769 -0.3026 -0.3026 2.1012 2.1012 2.1428 2.1428 2.3478 2.3478 2.3911 2.3911 2.5475 2.5475 2.5988 2.5988 3.3602 3.3602 3.3977 3.3977 4.3866 4.3866 4.4187 4.4187 11.7705 11.7714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9361 0.9361 0.2525 0.2525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4128-0.0743 ( 4071 PWs) bands (ev): -20.4270 -20.4270 -20.1997 -20.1997 -19.9869 -19.9869 -19.9586 -19.9586 -19.9336 -19.9336 -19.9152 -19.9152 -4.0176 -4.0176 -3.5865 -3.5865 -3.3308 -3.3308 -3.1970 -3.1970 -3.0897 -3.0897 -2.7664 -2.7664 -2.4452 -2.4452 -2.1984 -2.1984 -1.9486 -1.9486 -1.7902 -1.7902 -1.2628 -1.2628 -1.2221 -1.2221 -0.6980 -0.6980 -0.6421 -0.6421 -0.4113 -0.4113 -0.3693 -0.3693 -0.3112 -0.3112 -0.2269 -0.2269 2.1068 2.1068 2.1912 2.1912 2.3389 2.3389 2.3602 2.3602 2.4546 2.4546 2.6297 2.6297 3.3022 3.3022 3.9315 3.9315 3.9426 3.9426 4.5054 4.5054 10.5249 10.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0338 0.0338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4128 0.1374 ( 4067 PWs) bands (ev): -20.4318 -20.4318 -20.1617 -20.1617 -19.9965 -19.9965 -19.9815 -19.9815 -19.9388 -19.9388 -19.9117 -19.9117 -4.1152 -4.1152 -3.7399 -3.7399 -3.4767 -3.4767 -3.0328 -3.0328 -2.8024 -2.8024 -2.6809 -2.6809 -2.6394 -2.6394 -2.0144 -2.0144 -1.9075 -1.9075 -1.7151 -1.7151 -1.2168 -1.2168 -1.0877 -1.0877 -0.7618 -0.7618 -0.6457 -0.6457 -0.5139 -0.5139 -0.4749 -0.4749 -0.4145 -0.4145 -0.2134 -0.2134 1.9240 1.9240 2.2297 2.2297 2.3019 2.3019 2.3809 2.3809 2.4721 2.4721 2.6612 2.6612 3.2003 3.2003 3.7535 3.7535 3.9701 3.9701 4.7504 4.7504 10.6273 10.6273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4128 0.3491 ( 4069 PWs) bands (ev): -20.3956 -20.3956 -20.1638 -20.1638 -20.0170 -20.0170 -19.9805 -19.9805 -19.9627 -19.9627 -19.9056 -19.9056 -4.1440 -4.1440 -3.9114 -3.9114 -3.5729 -3.5729 -2.8042 -2.8042 -2.7197 -2.7197 -2.7144 -2.7144 -2.4769 -2.4769 -1.7526 -1.7526 -1.6999 -1.6999 -1.6405 -1.6405 -1.5150 -1.5150 -0.9565 -0.9565 -0.8562 -0.8562 -0.7848 -0.7848 -0.6651 -0.6651 -0.5922 -0.5922 -0.4369 -0.4369 -0.2113 -0.2113 1.8207 1.8207 2.1854 2.1854 2.3011 2.3011 2.4275 2.4275 2.5427 2.5427 2.6293 2.6293 3.1734 3.1734 3.5214 3.5214 4.0596 4.0596 4.8678 4.8678 11.2677 11.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9544 0.9544 0.0347 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4128-0.7095 ( 4053 PWs) bands (ev): -20.3432 -20.3432 -20.2113 -20.2113 -20.0254 -20.0254 -20.0005 -20.0005 -19.9386 -19.9386 -19.9088 -19.9088 -4.0861 -4.0861 -3.9835 -3.9835 -3.4912 -3.4912 -2.9757 -2.9757 -2.6726 -2.6726 -2.5591 -2.5591 -2.3966 -2.3966 -2.1551 -2.1551 -1.4840 -1.4840 -1.4147 -1.4147 -1.2928 -1.2928 -1.1737 -1.1737 -1.0053 -1.0053 -0.8719 -0.8719 -0.6240 -0.6240 -0.5828 -0.5828 -0.5079 -0.5079 -0.2625 -0.2625 1.9160 1.9160 2.1657 2.1657 2.2984 2.2984 2.3958 2.3958 2.5637 2.5637 2.6458 2.6458 3.2188 3.2188 3.3913 3.3913 4.2241 4.2241 4.7413 4.7413 12.1043 12.1043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8174 0.8174 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4128-0.4978 ( 4062 PWs) bands (ev): -20.2961 -20.2961 -20.2928 -20.2928 -20.0016 -20.0016 -19.9948 -19.9948 -19.9335 -19.9335 -19.9079 -19.9079 -3.9598 -3.9598 -3.9462 -3.9462 -3.3285 -3.3285 -3.2115 -3.2115 -2.6454 -2.6454 -2.5964 -2.5964 -2.4314 -2.4314 -2.3279 -2.3279 -1.6586 -1.6586 -1.5799 -1.5799 -1.3251 -1.3251 -1.1852 -1.1852 -0.7942 -0.7942 -0.7770 -0.7770 -0.6744 -0.6744 -0.4942 -0.4942 -0.3768 -0.3768 -0.3026 -0.3026 2.1012 2.1012 2.1428 2.1428 2.3478 2.3478 2.3911 2.3911 2.5475 2.5475 2.5988 2.5988 3.3602 3.3602 3.3977 3.3977 4.3866 4.3866 4.4187 4.4187 11.7705 11.7717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9361 0.9361 0.2526 0.2526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4128-0.2860 ( 4071 PWs) bands (ev): -20.3755 -20.3755 -20.2502 -20.2502 -19.9803 -19.9803 -19.9602 -19.9602 -19.9508 -19.9508 -19.9064 -19.9064 -3.9242 -3.9242 -3.7474 -3.7474 -3.4384 -3.4384 -3.0007 -3.0007 -2.9557 -2.9557 -2.8555 -2.8555 -2.4847 -2.4847 -1.9056 -1.9056 -1.8381 -1.8381 -1.7715 -1.7715 -1.7193 -1.7193 -1.2517 -1.2517 -0.5867 -0.5867 -0.5691 -0.5691 -0.4788 -0.4788 -0.4696 -0.4696 -0.3824 -0.3824 -0.2134 -0.2134 2.0829 2.0829 2.2777 2.2777 2.3624 2.3624 2.4082 2.4082 2.4626 2.4626 2.5675 2.5675 3.3805 3.3805 3.7257 3.7257 4.0711 4.0711 4.4422 4.4422 11.0033 11.0033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7716 0.7716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3219 0.2230 ( 4074 PWs) bands (ev): -20.3267 -20.3267 -20.3267 -20.3267 -19.9604 -19.9604 -19.9604 -19.9604 -19.9241 -19.9241 -19.9241 -19.9241 -3.6904 -3.6904 -3.6904 -3.6904 -3.2446 -3.2446 -3.2446 -3.2446 -3.0947 -3.0947 -3.0947 -3.0947 -2.1166 -2.1166 -2.1166 -2.1166 -1.8679 -1.8679 -1.8679 -1.8679 -1.6777 -1.6777 -1.6777 -1.6777 -0.5054 -0.5054 -0.5054 -0.5054 -0.3659 -0.3659 -0.3659 -0.3659 -0.2516 -0.2516 -0.2516 -0.2516 2.2958 2.2958 2.2958 2.2958 2.3471 2.3471 2.3471 2.3471 2.4574 2.4574 2.4574 2.4574 3.8810 3.8810 3.8810 3.8810 3.9565 3.9565 3.9566 3.9566 11.2061 11.2061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3219 0.4347 ( 4061 PWs) bands (ev): -20.3777 -20.3777 -20.2472 -20.2472 -19.9798 -19.9798 -19.9666 -19.9666 -19.9408 -19.9408 -19.9113 -19.9113 -3.9155 -3.9155 -3.7582 -3.7582 -3.4217 -3.4217 -3.0717 -3.0717 -2.8978 -2.8978 -2.8456 -2.8456 -2.4332 -2.4332 -2.0708 -2.0708 -1.8785 -1.8785 -1.7478 -1.7478 -1.5999 -1.5999 -1.2487 -1.2487 -0.6706 -0.6706 -0.5823 -0.5823 -0.4967 -0.4967 -0.3574 -0.3574 -0.3312 -0.3312 -0.2573 -0.2573 2.0722 2.0722 2.2694 2.2694 2.3387 2.3387 2.4026 2.4026 2.4839 2.4839 2.5876 2.5876 3.4279 3.4279 3.6816 3.6816 4.0301 4.0301 4.4821 4.4821 10.9346 10.9346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.4359 0.4359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3219 0.6464 ( 4049 PWs) bands (ev): -20.3969 -20.3969 -20.1611 -20.1611 -20.0169 -20.0169 -19.9801 -19.9801 -19.9635 -19.9635 -19.9068 -19.9068 -4.1398 -4.1398 -3.9142 -3.9142 -3.5707 -3.5707 -2.8060 -2.8060 -2.7522 -2.7522 -2.6636 -2.6636 -2.4727 -2.4727 -1.9119 -1.9119 -1.6443 -1.6443 -1.6191 -1.6191 -1.3658 -1.3658 -1.1392 -1.1392 -0.8656 -0.8656 -0.7896 -0.7896 -0.5995 -0.5995 -0.5664 -0.5664 -0.3976 -0.3976 -0.2269 -0.2269 1.8123 1.8123 2.1795 2.1795 2.2816 2.2816 2.4280 2.4280 2.5543 2.5543 2.6490 2.6490 3.1857 3.1857 3.5067 3.5067 4.0449 4.0449 4.8810 4.8810 11.2052 11.2052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8988 0.8988 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3219-0.4121 ( 4074 PWs) bands (ev): -20.3993 -20.3993 -20.1142 -20.1142 -20.0365 -20.0365 -19.9881 -19.9881 -19.9824 -19.9824 -19.9058 -19.9058 -4.2283 -4.2283 -3.9741 -3.9741 -3.6233 -3.6233 -2.8657 -2.8657 -2.6675 -2.6675 -2.5836 -2.5836 -2.2821 -2.2821 -1.6692 -1.6692 -1.5625 -1.5625 -1.5483 -1.5483 -1.2560 -1.2560 -1.1984 -1.1984 -1.0434 -1.0434 -1.0364 -1.0364 -0.7656 -0.7656 -0.4289 -0.4289 -0.3941 -0.3941 -0.2187 -0.2187 1.6910 1.6910 2.0927 2.0927 2.2401 2.2401 2.4418 2.4418 2.5789 2.5789 2.6559 2.6559 3.1542 3.1542 3.4495 3.4495 4.0333 4.0333 5.0268 5.0268 11.8265 11.8265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5932 0.5932 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5201 0.1487 ( 4061 PWs) bands (ev): -20.3777 -20.3777 -20.2472 -20.2472 -19.9797 -19.9797 -19.9666 -19.9666 -19.9408 -19.9408 -19.9114 -19.9114 -3.9155 -3.9155 -3.7581 -3.7581 -3.4217 -3.4217 -3.0717 -3.0717 -2.8978 -2.8978 -2.8456 -2.8456 -2.4332 -2.4332 -2.0707 -2.0707 -1.8785 -1.8785 -1.7478 -1.7478 -1.5999 -1.5999 -1.2487 -1.2487 -0.6706 -0.6706 -0.5823 -0.5823 -0.4967 -0.4967 -0.3574 -0.3574 -0.3312 -0.3312 -0.2573 -0.2573 2.0722 2.0722 2.2694 2.2694 2.3387 2.3387 2.4026 2.4026 2.4839 2.4839 2.5876 2.5876 3.4279 3.4279 3.6816 3.6816 4.0301 4.0301 4.4821 4.4821 10.9346 10.9346 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10.7502 10.7502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.3636 0.3636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7183-0.3491 ( 4044 PWs) bands (ev): -20.3012 -20.3012 -20.3011 -20.3011 -19.9944 -19.9944 -19.9939 -19.9939 -19.9185 -19.9185 -19.9178 -19.9178 -3.9290 -3.9290 -3.9277 -3.9277 -3.2753 -3.2753 -3.2737 -3.2737 -2.6272 -2.6272 -2.6235 -2.6235 -2.3621 -2.3621 -2.3513 -2.3513 -1.5819 -1.5819 -1.5815 -1.5815 -1.1997 -1.1997 -1.1992 -1.1992 -0.9621 -0.9621 -0.9573 -0.9573 -0.5550 -0.5550 -0.5440 -0.5440 -0.3734 -0.3734 -0.3701 -0.3701 2.1130 2.1130 2.1518 2.1518 2.3808 2.3808 2.3928 2.3928 2.5507 2.5507 2.6023 2.6023 3.3772 3.3772 3.3806 3.3806 4.3874 4.3874 4.3882 4.3882 11.6676 11.6682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9206 0.9206 0.2074 0.2074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7183-0.1374 ( 4053 PWs) bands (ev): -20.3432 -20.3432 -20.2112 -20.2112 -20.0253 -20.0253 -20.0005 -20.0005 -19.9386 -19.9386 -19.9088 -19.9088 -4.0861 -4.0861 -3.9834 -3.9834 -3.4912 -3.4912 -2.9757 -2.9757 -2.6726 -2.6726 -2.5591 -2.5591 -2.3966 -2.3966 -2.1551 -2.1551 -1.4840 -1.4840 -1.4147 -1.4147 -1.2928 -1.2928 -1.1737 -1.1737 -1.0053 -1.0053 -0.8719 -0.8719 -0.6240 -0.6240 -0.5828 -0.5828 -0.5079 -0.5079 -0.2625 -0.2625 1.9160 1.9160 2.1657 2.1657 2.2984 2.2984 2.3958 2.3958 2.5637 2.5637 2.6458 2.6458 3.2188 3.2188 3.3913 3.3913 4.2241 4.2241 4.7413 4.7413 12.1043 12.1043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8174 0.8174 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2728 0.4461 ( 4074 PWs) bands (ev): -20.3993 -20.3993 -20.1142 -20.1142 -20.0364 -20.0364 -19.9882 -19.9882 -19.9825 -19.9825 -19.9059 -19.9059 -4.2283 -4.2283 -3.9741 -3.9741 -3.6233 -3.6233 -2.8657 -2.8657 -2.6675 -2.6675 -2.5836 -2.5836 -2.2821 -2.2821 -1.6692 -1.6692 -1.5625 -1.5625 -1.5483 -1.5483 -1.2559 -1.2559 -1.1984 -1.1984 -1.0434 -1.0434 -1.0363 -1.0363 -0.7656 -0.7656 -0.4289 -0.4289 -0.3941 -0.3941 -0.2188 -0.2188 1.6910 1.6910 2.0927 2.0927 2.2401 2.2401 2.4418 2.4418 2.5789 2.5789 2.6559 2.6559 3.1542 3.1542 3.4495 3.4495 4.0333 4.0333 5.0268 5.0268 11.8265 11.8265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5933 0.5933 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2728 0.6578 ( 4058 PWs) bands (ev): -20.4003 -20.4003 -20.1688 -20.1688 -20.0146 -20.0146 -19.9781 -19.9781 -19.9554 -19.9554 -19.9082 -19.9082 -4.1207 -4.1207 -3.9034 -3.9034 -3.5802 -3.5802 -2.7667 -2.7667 -2.7504 -2.7504 -2.7012 -2.7012 -2.4614 -2.4614 -1.8329 -1.8329 -1.7434 -1.7434 -1.4401 -1.4401 -1.4207 -1.4207 -1.1141 -1.1141 -1.0053 -1.0053 -0.7763 -0.7763 -0.6215 -0.6215 -0.5817 -0.5817 -0.4373 -0.4373 -0.2460 -0.2460 1.8276 1.8276 2.1924 2.1924 2.2899 2.2899 2.4317 2.4317 2.5565 2.5565 2.6478 2.6478 3.1890 3.1890 3.5088 3.5088 4.0368 4.0368 4.8663 4.8663 11.1350 11.1350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8837 0.8837 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2728 0.8695 ( 4045 PWs) bands (ev): -20.3879 -20.3879 -20.2619 -20.2619 -19.9698 -19.9698 -19.9581 -19.9581 -19.9290 -19.9290 -19.9171 -19.9171 -3.8316 -3.8316 -3.6965 -3.6965 -3.4504 -3.4504 -2.9948 -2.9948 -2.9891 -2.9891 -2.8743 -2.8743 -2.4024 -2.4024 -1.9424 -1.9424 -1.8411 -1.8411 -1.7054 -1.7054 -1.6751 -1.6751 -1.2476 -1.2476 -0.7554 -0.7554 -0.7360 -0.7360 -0.4586 -0.4586 -0.4453 -0.4453 -0.3885 -0.3885 -0.3087 -0.3087 2.0999 2.0999 2.2986 2.2986 2.3826 2.3826 2.4229 2.4229 2.4919 2.4919 2.5917 2.5917 3.4129 3.4129 3.6868 3.6868 4.0168 4.0168 4.4449 4.4449 10.7502 10.7502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.3635 0.3635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2728-0.1890 ( 4026 PWs) bands (ev): -20.3417 -20.3417 -20.3417 -20.3417 -19.9363 -19.9363 -19.9363 -19.9363 -19.9334 -19.9334 -19.9334 -19.9334 -3.5005 -3.5005 -3.5005 -3.5005 -3.2418 -3.2418 -3.2418 -3.2418 -3.2391 -3.2391 -3.2391 -3.2391 -1.9574 -1.9574 -1.9574 -1.9574 -1.8246 -1.8246 -1.8246 -1.8246 -1.8079 -1.8079 -1.8079 -1.8079 -0.6423 -0.6423 -0.6423 -0.6423 -0.3629 -0.3629 -0.3629 -0.3629 -0.3396 -0.3396 -0.3396 -0.3396 2.3052 2.3052 2.3052 2.3052 2.4095 2.4095 2.4096 2.4096 2.4759 2.4759 2.4759 2.4759 3.8980 3.8980 3.8980 3.8980 3.8993 3.8993 3.8993 3.8993 10.9035 10.9035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.5841 ev ! total energy = -414.83267186 Ry Harris-Foulkes estimate = -414.83267186 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -184.21665276 Ry hartree contribution = 132.70882959 Ry xc contribution = -118.38179229 Ry ewald contribution = -244.94214317 Ry smearing contrib. (-TS) = -0.00091323 Ry convergence has been achieved in 13 iterations Writing output data file FeF3.save init_run : 5.94s CPU 6.22s WALL ( 1 calls) electrons : 198.45s CPU 202.71s WALL ( 1 calls) Called by init_run: wfcinit : 5.71s CPU 5.88s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 166.20s CPU 169.98s WALL ( 13 calls) sum_band : 31.46s CPU 31.85s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.06s WALL ( 14 calls) newd : 0.65s CPU 0.67s WALL ( 14 calls) mix_rho : 0.03s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.45s WALL ( 3024 calls) cegterg : 160.78s CPU 162.71s WALL ( 1456 calls) Called by sum_band: sum_band:bec : 4.11s CPU 4.09s WALL ( 1456 calls) addusdens : 0.44s CPU 0.44s WALL ( 13 calls) Called by *egterg: h_psi : 117.75s CPU 119.40s WALL ( 4464 calls) s_psi : 5.62s CPU 5.74s WALL ( 4464 calls) g_psi : 0.16s CPU 0.18s WALL ( 2896 calls) cdiaghg : 29.12s CPU 29.21s WALL ( 4352 calls) cegterg:over : 4.52s CPU 4.41s WALL ( 2896 calls) cegterg:upda : 2.64s CPU 2.92s WALL ( 2896 calls) cegterg:last : 1.49s CPU 1.56s WALL ( 1456 calls) cdiaghg:chol : 1.56s CPU 1.74s WALL ( 4352 calls) cdiaghg:inve : 0.92s CPU 0.97s WALL ( 4352 calls) cdiaghg:para : 1.90s CPU 1.82s WALL ( 8704 calls) Called by h_psi: h_psi:vloc : 104.31s CPU 105.94s WALL ( 4464 calls) h_psi:vnl : 13.08s CPU 13.10s WALL ( 4464 calls) add_vuspsi : 6.28s CPU 6.46s WALL ( 4464 calls) General routines calbec : 9.24s CPU 9.15s WALL ( 5920 calls) fft : 0.12s CPU 0.14s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 119.29s CPU 120.90s WALL ( 1143488 calls) interpolate : 0.05s CPU 0.06s WALL ( 108 calls) Parallel routines fft_scatter : 40.20s CPU 40.33s WALL ( 1144014 calls) PWSCF : 3m31.86s CPU 3m40.31s WALL This run was terminated on: 18: 1:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=