Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:25:35 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 71 59 17 2359 1774 275 Max 72 60 18 2361 1789 277 Sum 2585 2131 621 84963 64103 9937 bravais-lattice index = 14 lattice parameter (alat) = 9.9696 a.u. unit-cell volume = 663.6003 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 386.0000 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)= 9.969552 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.534390 celldm(5)= 0.534390 celldm(6)= 0.534390 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.534390 0.845238 0.000000 ) a(3) = ( 0.534390 0.294375 0.792320 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.632236 -0.439564 ) b(2) = ( 0.000000 1.183098 -0.439564 ) b(3) = ( 0.000000 0.000000 1.262116 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) F 7.00 18.99840 F( 1.00) Mg 10.00 24.30500 Mg( 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 0.2103527), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4207055), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6310582), wk = 0.0046296 k( 5) = ( 0.0000000 0.1971831 -0.0732606), wk = 0.0092593 k( 6) = ( 0.0000000 0.1971831 0.1370921), wk = 0.0092593 k( 7) = ( 0.0000000 0.1971831 0.3474449), wk = 0.0092593 k( 8) = ( 0.0000000 0.1971831 -0.7043189), wk = 0.0092593 k( 9) = ( 0.0000000 0.1971831 -0.4939661), wk = 0.0092593 k( 10) = ( 0.0000000 0.1971831 -0.2836134), wk = 0.0092593 k( 11) = ( 0.0000000 0.3943661 -0.1465212), wk = 0.0092593 k( 12) = ( 0.0000000 0.3943661 0.0638315), wk = 0.0092593 k( 13) = ( 0.0000000 0.3943661 0.2741843), wk = 0.0092593 k( 14) = ( 0.0000000 0.3943661 -0.7775795), wk = 0.0092593 k( 15) = ( 0.0000000 0.3943661 -0.5672267), wk = 0.0092593 k( 16) = ( 0.0000000 0.3943661 -0.3568740), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5915492 0.2197819), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5915492 0.4301346), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5915492 0.6404874), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5915492 -0.4112764), wk = 0.0046296 k( 21) = ( 0.1666667 -0.1053726 -0.0732606), wk = 0.0092593 k( 22) = ( 0.1666667 -0.1053726 0.1370921), wk = 0.0092593 k( 23) = ( 0.1666667 -0.1053726 0.3474449), wk = 0.0092593 k( 24) = ( 0.1666667 -0.1053726 -0.7043189), wk = 0.0092593 k( 25) = ( 0.1666667 -0.1053726 -0.4939661), wk = 0.0092593 k( 26) = ( 0.1666667 -0.1053726 -0.2836134), wk = 0.0092593 k( 27) = ( 0.1666667 0.0918105 -0.1465212), wk = 0.0092593 k( 28) = ( 0.1666667 0.0918105 0.0638315), wk = 0.0092593 k( 29) = ( 0.1666667 0.0918105 0.2741843), wk = 0.0092593 k( 30) = ( 0.1666667 0.0918105 -0.7775795), wk = 0.0092593 k( 31) = ( 0.1666667 0.0918105 -0.5672267), wk = 0.0092593 k( 32) = ( 0.1666667 0.0918105 -0.3568740), wk = 0.0092593 k( 33) = ( 0.1666667 0.2889935 -0.2197819), wk = 0.0092593 k( 34) = ( 0.1666667 0.2889935 -0.0094291), wk = 0.0092593 k( 35) = ( 0.1666667 0.2889935 0.2009236), wk = 0.0092593 k( 36) = ( 0.1666667 0.2889935 -0.8508401), wk = 0.0092593 k( 37) = ( 0.1666667 0.2889935 -0.6404874), wk = 0.0092593 k( 38) = ( 0.1666667 0.2889935 -0.4301346), wk = 0.0092593 k( 39) = ( 0.1666667 -0.6969218 0.1465212), wk = 0.0092593 k( 40) = ( 0.1666667 -0.6969218 0.3568740), wk = 0.0092593 k( 41) = ( 0.1666667 -0.6969218 0.5672267), wk = 0.0092593 k( 42) = ( 0.1666667 -0.6969218 -0.4845370), wk = 0.0092593 k( 43) = ( 0.1666667 -0.6969218 -0.2741843), wk = 0.0092593 k( 44) = ( 0.1666667 -0.6969218 -0.0638315), wk = 0.0092593 k( 45) = ( 0.1666667 -0.4997387 0.0732606), wk = 0.0092593 k( 46) = ( 0.1666667 -0.4997387 0.2836134), wk = 0.0092593 k( 47) = ( 0.1666667 -0.4997387 0.4939661), wk = 0.0092593 k( 48) = ( 0.1666667 -0.4997387 -0.5577976), wk = 0.0092593 k( 49) = ( 0.1666667 -0.4997387 -0.3474449), wk = 0.0092593 k( 50) = ( 0.1666667 -0.4997387 -0.1370921), wk = 0.0092593 k( 51) = ( 0.1666667 -0.3025557 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.3025557 0.2103527), wk = 0.0092593 k( 53) = ( 0.1666667 -0.3025557 0.4207055), wk = 0.0092593 k( 54) = ( 0.1666667 -0.3025557 -0.6310582), wk = 0.0092593 k( 55) = ( 0.1666667 -0.3025557 -0.4207055), wk = 0.0092593 k( 56) = ( 0.1666667 -0.3025557 -0.2103527), wk = 0.0092593 k( 57) = ( 0.3333333 -0.2107452 -0.1465212), wk = 0.0092593 k( 58) = ( 0.3333333 -0.2107452 0.0638315), wk = 0.0092593 k( 59) = ( 0.3333333 -0.2107452 0.2741843), wk = 0.0092593 k( 60) = ( 0.3333333 -0.2107452 -0.7775795), wk = 0.0092593 k( 61) = ( 0.3333333 -0.2107452 -0.5672267), wk = 0.0092593 k( 62) = ( 0.3333333 -0.2107452 -0.3568740), wk = 0.0092593 k( 63) = ( 0.3333333 -0.0135621 -0.2197819), wk = 0.0092593 k( 64) = ( 0.3333333 -0.0135621 -0.0094291), wk = 0.0092593 k( 65) = ( 0.3333333 -0.0135621 0.2009236), wk = 0.0092593 k( 66) = ( 0.3333333 -0.0135621 -0.8508401), wk = 0.0092593 k( 67) = ( 0.3333333 -0.0135621 -0.6404874), wk = 0.0092593 k( 68) = ( 0.3333333 -0.0135621 -0.4301346), wk = 0.0092593 k( 69) = ( 0.3333333 0.1836209 -0.2930425), wk = 0.0092593 k( 70) = ( 0.3333333 0.1836209 -0.0826897), wk = 0.0092593 k( 71) = ( 0.3333333 0.1836209 0.1276630), wk = 0.0092593 k( 72) = ( 0.3333333 0.1836209 -0.9241007), wk = 0.0092593 k( 73) = ( 0.3333333 0.1836209 -0.7137480), wk = 0.0092593 k( 74) = ( 0.3333333 0.1836209 -0.5033952), wk = 0.0092593 k( 75) = ( 0.3333333 -0.8022944 0.0732606), wk = 0.0092593 k( 76) = ( 0.3333333 -0.8022944 0.2836134), wk = 0.0092593 k( 77) = ( 0.3333333 -0.8022944 0.4939661), wk = 0.0092593 k( 78) = ( 0.3333333 -0.8022944 -0.5577976), wk = 0.0092593 k( 79) = ( 0.3333333 -0.8022944 -0.3474449), wk = 0.0092593 k( 80) = ( 0.3333333 -0.8022944 -0.1370921), wk = 0.0092593 k( 81) = ( 0.3333333 -0.6051113 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.6051113 0.2103527), wk = 0.0092593 k( 83) = ( 0.3333333 -0.6051113 0.4207055), wk = 0.0092593 k( 84) = ( 0.3333333 -0.6051113 -0.6310582), wk = 0.0092593 k( 85) = ( 0.3333333 -0.6051113 -0.4207055), wk = 0.0092593 k( 86) = ( 0.3333333 -0.6051113 -0.2103527), wk = 0.0092593 k( 87) = ( 0.3333333 -0.4079283 -0.0732606), wk = 0.0092593 k( 88) = ( 0.3333333 -0.4079283 0.1370921), wk = 0.0092593 k( 89) = ( 0.3333333 -0.4079283 0.3474449), wk = 0.0092593 k( 90) = ( 0.3333333 -0.4079283 -0.7043189), wk = 0.0092593 k( 91) = ( 0.3333333 -0.4079283 -0.4939661), wk = 0.0092593 k( 92) = ( 0.3333333 -0.4079283 -0.2836134), wk = 0.0092593 k( 93) = ( -0.5000000 0.3161178 0.2197819), wk = 0.0046296 k( 94) = ( -0.5000000 0.3161178 0.4301346), wk = 0.0092593 k( 95) = ( -0.5000000 0.3161178 0.6404874), wk = 0.0092593 k( 96) = ( -0.5000000 0.3161178 -0.4112764), wk = 0.0046296 k( 97) = ( -0.5000000 0.5133008 0.1465212), wk = 0.0092593 k( 98) = ( -0.5000000 0.5133008 0.3568740), wk = 0.0092593 k( 99) = ( -0.5000000 0.5133008 0.5672267), wk = 0.0092593 k( 100) = ( -0.5000000 0.5133008 -0.4845370), wk = 0.0092593 k( 101) = ( -0.5000000 0.5133008 -0.2741843), wk = 0.0092593 k( 102) = ( -0.5000000 0.5133008 -0.0638315), wk = 0.0092593 k( 103) = ( -0.5000000 0.7104839 0.0732606), wk = 0.0092593 k( 104) = ( -0.5000000 0.7104839 0.2836134), wk = 0.0092593 k( 105) = ( -0.5000000 0.7104839 0.4939661), wk = 0.0092593 k( 106) = ( -0.5000000 0.7104839 -0.5577976), wk = 0.0092593 k( 107) = ( -0.5000000 0.7104839 -0.3474449), wk = 0.0092593 k( 108) = ( -0.5000000 0.7104839 -0.1370921), wk = 0.0092593 k( 109) = ( -0.5000000 -0.2754314 0.4395637), wk = 0.0046296 k( 110) = ( -0.5000000 -0.2754314 0.6499165), wk = 0.0092593 k( 111) = ( -0.5000000 -0.2754314 0.8602692), wk = 0.0092593 k( 112) = ( -0.5000000 -0.2754314 -0.1914945), 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: 84963 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 64103 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 456, 80) NL pseudopotentials 0.46 Mb ( 228, 132) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2361) G-vector shells 0.01 Mb ( 1934) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.23 Mb ( 456, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.32 Mb ( 132, 2, 80) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 65.99766, renormalised to 66.00000 Starting wfc are 78 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 9.9 secs per-process dynamical memory: 96.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 42.9 secs total energy = -588.78665547 Ry Harris-Foulkes estimate = -591.89279584 Ry estimated scf accuracy < 3.70728696 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-03, avg # of iterations = 3.0 total cpu time spent up to now is 78.6 secs total energy = -585.11585253 Ry Harris-Foulkes estimate = -597.16107490 Ry estimated scf accuracy < 44.66403958 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-03, avg # of iterations = 2.1 total cpu time spent up to now is 109.7 secs total energy = -591.00063204 Ry Harris-Foulkes estimate = -591.16402179 Ry estimated scf accuracy < 0.94648601 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 2.0 total cpu time spent up to now is 134.5 secs total energy = -590.98889679 Ry Harris-Foulkes estimate = -591.03517827 Ry estimated scf accuracy < 0.51500927 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-04, avg # of iterations = 1.0 total cpu time spent up to now is 157.3 secs total energy = -590.88847240 Ry Harris-Foulkes estimate = -590.99695544 Ry estimated scf accuracy < 0.33114871 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 181.7 secs total energy = -590.93415082 Ry Harris-Foulkes estimate = -590.93540248 Ry estimated scf accuracy < 0.00501419 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-06, avg # of iterations = 5.6 total cpu time spent up to now is 218.0 secs total energy = -590.93496659 Ry Harris-Foulkes estimate = -590.93591832 Ry estimated scf accuracy < 0.01009224 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-06, avg # of iterations = 1.0 total cpu time spent up to now is 241.0 secs total energy = -590.93468746 Ry Harris-Foulkes estimate = -590.93582301 Ry estimated scf accuracy < 0.00623220 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-06, avg # of iterations = 1.0 total cpu time spent up to now is 263.8 secs total energy = -590.93509616 Ry Harris-Foulkes estimate = -590.93514556 Ry estimated scf accuracy < 0.00037485 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-07, avg # of iterations = 1.0 total cpu time spent up to now is 286.8 secs total energy = -590.93510565 Ry Harris-Foulkes estimate = -590.93512723 Ry estimated scf accuracy < 0.00010748 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 2.0 total cpu time spent up to now is 311.3 secs total energy = -590.93511645 Ry Harris-Foulkes estimate = -590.93511860 Ry estimated scf accuracy < 0.00000553 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-09, avg # of iterations = 2.0 total cpu time spent up to now is 336.6 secs total energy = -590.93511719 Ry Harris-Foulkes estimate = -590.93511860 Ry estimated scf accuracy < 0.00001459 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-09, avg # of iterations = 1.0 total cpu time spent up to now is 359.8 secs total energy = -590.93511779 Ry Harris-Foulkes estimate = -590.93511790 Ry estimated scf accuracy < 0.00000059 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-10, avg # of iterations = 1.7 total cpu time spent up to now is 383.8 secs total energy = -590.93511781 Ry Harris-Foulkes estimate = -590.93511784 Ry estimated scf accuracy < 0.00000010 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 2.8 total cpu time spent up to now is 410.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8045 PWs) bands (ev): -69.7552 -69.7552 -69.0981 -69.0981 -41.1305 -41.1305 -40.1493 -40.1493 -40.1493 -40.1493 -36.7257 -36.7257 -36.4403 -36.4403 -36.4366 -36.4366 -19.8982 -19.8982 -19.1360 -19.1360 -19.1360 -19.1360 -19.0278 -19.0278 -19.0138 -19.0138 -19.0132 -19.0132 -3.2952 -3.2952 -2.4433 -2.4433 -2.4399 -2.4399 -2.0009 -2.0009 -1.9414 -1.9414 -1.9395 -1.9395 -1.9065 -1.9065 -1.8900 -1.8900 -1.6848 -1.6848 -0.1556 -0.1556 0.3160 0.3160 0.3210 0.3210 0.3894 0.3894 0.4206 0.4206 0.4607 0.4607 0.5081 0.5081 0.7253 0.7253 0.7471 0.7471 3.8920 3.8920 3.9354 3.9354 3.9809 3.9809 6.4507 6.4507 6.4513 6.4513 9.5468 9.5468 14.7264 14.7264 16.0696 16.0696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9723 0.9723 0.5549 0.5549 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 0.2104 ( 8010 PWs) bands (ev): -69.7552 -69.7552 -69.0963 -69.0963 -41.1303 -41.1303 -40.1491 -40.1491 -40.1490 -40.1490 -36.7257 -36.7257 -36.4403 -36.4403 -36.4365 -36.4365 -19.8462 -19.8462 -19.1568 -19.1568 -19.1429 -19.1429 -19.0729 -19.0729 -19.0157 -19.0157 -18.9982 -18.9982 -3.2021 -3.2021 -2.5416 -2.5416 -2.4984 -2.4984 -2.0832 -2.0832 -1.9913 -1.9913 -1.9387 -1.9387 -1.8487 -1.8487 -1.6367 -1.6367 -1.4236 -1.4236 -0.1870 -0.1870 0.1358 0.1358 0.1518 0.1518 0.3346 0.3346 0.3846 0.3846 0.4607 0.4607 0.4873 0.4873 0.7097 0.7097 0.7354 0.7354 3.9237 3.9237 3.9512 3.9512 4.0059 4.0059 6.4274 6.4274 6.4426 6.4426 9.9278 9.9278 14.7027 14.7027 15.6759 15.6759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9881 0.9169 0.9169 0.1652 0.1652 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 0.4207 ( 8004 PWs) bands (ev): -69.7552 -69.7552 -69.0957 -69.0957 -41.1302 -41.1302 -40.1491 -40.1491 -40.1489 -40.1489 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.7083 -19.7083 -19.2311 -19.2311 -19.1790 -19.1790 -19.1486 -19.1486 -19.0101 -19.0101 -18.9711 -18.9711 -2.9657 -2.9657 -2.7049 -2.7049 -2.5983 -2.5983 -2.2943 -2.2943 -1.8251 -1.8251 -1.7474 -1.7474 -1.6486 -1.6486 -1.3318 -1.3318 -1.1570 -1.1570 -0.4449 -0.4449 -0.2808 -0.2808 -0.1869 -0.1869 0.3360 0.3360 0.3919 0.3919 0.4358 0.4358 0.5096 0.5096 0.6159 0.6159 0.6872 0.6872 3.9362 3.9362 3.9843 3.9843 4.0640 4.0640 6.3661 6.3661 6.4259 6.4259 10.9335 10.9335 13.7280 13.7280 15.5072 15.5072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9707 0.9707 0.4911 0.4911 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6311 ( 8006 PWs) bands (ev): -69.7552 -69.7552 -69.0958 -69.0958 -41.1303 -41.1303 -40.1492 -40.1492 -40.1489 -40.1489 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5871 -19.5871 -19.3519 -19.3519 -19.1941 -19.1941 -19.1551 -19.1551 -19.0079 -19.0079 -18.9598 -18.9598 -2.8142 -2.8142 -2.7324 -2.7324 -2.6135 -2.6135 -2.4868 -2.4868 -1.7010 -1.7010 -1.5146 -1.5146 -1.4220 -1.4220 -1.3090 -1.3090 -1.1252 -1.1252 -0.8009 -0.8009 -0.3854 -0.3854 -0.3228 -0.3228 0.3596 0.3596 0.4119 0.4119 0.4547 0.4547 0.4922 0.4922 0.5371 0.5371 0.6473 0.6473 3.9315 3.9315 4.0007 4.0007 4.0940 4.0940 6.3354 6.3354 6.4183 6.4183 12.2447 12.2447 12.3302 12.3302 15.5541 15.5541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9791 0.9791 0.2249 0.2249 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 0.1972-0.0733 ( 8010 PWs) bands (ev): -69.7552 -69.7552 -69.0963 -69.0963 -41.1303 -41.1303 -40.1491 -40.1491 -40.1490 -40.1490 -36.7257 -36.7257 -36.4403 -36.4403 -36.4365 -36.4365 -19.8462 -19.8462 -19.1568 -19.1568 -19.1429 -19.1429 -19.0729 -19.0729 -19.0157 -19.0157 -18.9982 -18.9982 -3.2021 -3.2021 -2.5416 -2.5416 -2.4984 -2.4984 -2.0832 -2.0832 -1.9913 -1.9913 -1.9387 -1.9387 -1.8487 -1.8487 -1.6367 -1.6367 -1.4236 -1.4236 -0.1870 -0.1870 0.1358 0.1358 0.1518 0.1518 0.3346 0.3346 0.3845 0.3845 0.4607 0.4607 0.4873 0.4873 0.7097 0.7097 0.7354 0.7354 3.9237 3.9237 3.9512 3.9512 4.0059 4.0059 6.4274 6.4274 6.4426 6.4426 9.9278 9.9278 14.7027 14.7027 15.6759 15.6759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9881 0.9169 0.9169 0.1653 0.1653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1972 0.1371 ( 8020 PWs) bands (ev): -69.7552 -69.7552 -69.0968 -69.0968 -41.1303 -41.1303 -40.1492 -40.1492 -40.1491 -40.1491 -36.7257 -36.7257 -36.4403 -36.4403 -36.4366 -36.4366 -19.8323 -19.8323 -19.1793 -19.1793 -19.1302 -19.1302 -19.0425 -19.0425 -19.0290 -19.0290 -19.0218 -19.0218 -3.1909 -3.1909 -2.6389 -2.6389 -2.4458 -2.4458 -2.0346 -2.0346 -1.9704 -1.9704 -1.9029 -1.9029 -1.7681 -1.7681 -1.6670 -1.6670 -1.4137 -1.4137 -0.1688 -0.1688 0.1129 0.1129 0.1486 0.1486 0.2173 0.2173 0.3671 0.3671 0.4233 0.4233 0.4977 0.4977 0.6986 0.6986 0.7232 0.7232 3.9174 3.9174 3.9721 3.9721 4.0190 4.0190 6.3876 6.3876 6.4529 6.4529 10.0427 10.0427 14.7186 14.7186 15.7434 15.7434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9925 0.9925 0.7033 0.7033 0.0703 0.0703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1972 0.3474 ( 8030 PWs) bands (ev): -69.7552 -69.7552 -69.0971 -69.0971 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.7311 -19.7311 -19.2158 -19.2158 -19.1562 -19.1562 -19.1266 -19.1266 -19.0165 -19.0165 -19.0013 -19.0013 -3.0910 -3.0910 -2.7394 -2.7394 -2.5022 -2.5022 -2.1111 -2.1111 -1.9420 -1.9420 -1.6668 -1.6668 -1.6234 -1.6234 -1.4112 -1.4112 -1.2122 -1.2122 -0.3510 -0.3510 -0.2780 -0.2780 -0.0410 -0.0410 0.2346 0.2346 0.3002 0.3002 0.4058 0.4058 0.4970 0.4970 0.6052 0.6052 0.6967 0.6967 3.9351 3.9351 3.9882 3.9882 4.0741 4.0741 6.3062 6.3062 6.4431 6.4431 10.8387 10.8387 14.2899 14.2899 15.2187 15.2188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9731 0.9731 0.4201 0.4201 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1972-0.7043 ( 8009 PWs) bands (ev): -69.7552 -69.7552 -69.0960 -69.0960 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5916 -19.5916 -19.3413 -19.3413 -19.1808 -19.1808 -19.1399 -19.1399 -19.0284 -19.0284 -18.9752 -18.9752 -3.0395 -3.0395 -2.6787 -2.6787 -2.5962 -2.5962 -2.1912 -2.1912 -1.7529 -1.7529 -1.6177 -1.6177 -1.4291 -1.4291 -1.2604 -1.2604 -1.1300 -1.1300 -0.5802 -0.5802 -0.4577 -0.4577 -0.2207 -0.2207 0.1752 0.1752 0.3403 0.3403 0.4197 0.4197 0.4853 0.4853 0.5171 0.5171 0.6411 0.6411 3.9552 3.9552 3.9986 3.9986 4.1065 4.1065 6.2857 6.2857 6.4191 6.4191 12.0591 12.0591 12.9667 12.9667 14.9706 14.9706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8914 0.8914 0.2526 0.2526 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 0.1972-0.4940 ( 8006 PWs) bands (ev): -69.7552 -69.7552 -69.0959 -69.0959 -41.1303 -41.1303 -40.1491 -40.1491 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6246 -19.6246 -19.3204 -19.3204 -19.1849 -19.1849 -19.1050 -19.1050 -19.0536 -19.0536 -18.9663 -18.9663 -3.0015 -3.0015 -2.7370 -2.7370 -2.6272 -2.6272 -2.0948 -2.0948 -1.8832 -1.8832 -1.6419 -1.6419 -1.4449 -1.4449 -1.2636 -1.2636 -1.2096 -1.2096 -0.6368 -0.6368 -0.1879 -0.1879 -0.1589 -0.1589 0.1604 0.1604 0.2170 0.2170 0.4490 0.4490 0.5166 0.5166 0.5725 0.5725 0.6458 0.6458 3.9522 3.9522 4.0147 4.0147 4.0730 4.0730 6.3343 6.3343 6.3994 6.3994 11.6152 11.6152 13.4348 13.4348 14.7519 14.7519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9113 0.9113 0.0942 0.0942 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 0.1972-0.2836 ( 8004 PWs) bands (ev): -69.7552 -69.7552 -69.0958 -69.0958 -41.1302 -41.1302 -40.1491 -40.1491 -40.1489 -40.1489 -36.7257 -36.7257 -36.4403 -36.4403 -36.4365 -36.4365 -19.7666 -19.7666 -19.1981 -19.1981 -19.1641 -19.1641 -19.0984 -19.0984 -19.0358 -19.0358 -18.9796 -18.9796 -3.0915 -3.0915 -2.6583 -2.6583 -2.6138 -2.6138 -2.0554 -2.0554 -1.9197 -1.9197 -1.8786 -1.8786 -1.7158 -1.7158 -1.4802 -1.4802 -1.2068 -1.2068 -0.3848 -0.3848 -0.0452 -0.0452 0.0874 0.0874 0.2441 0.2441 0.2702 0.2702 0.4237 0.4237 0.5269 0.5269 0.6621 0.6621 0.7173 0.7173 3.9455 3.9455 3.9758 3.9758 4.0325 4.0325 6.3989 6.3989 6.4129 6.4129 10.5210 10.5210 14.4661 14.4661 15.1518 15.1518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9438 0.9438 0.6444 0.6444 0.0273 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3944-0.1465 ( 8004 PWs) bands (ev): -69.7552 -69.7552 -69.0957 -69.0957 -41.1302 -41.1302 -40.1491 -40.1491 -40.1489 -40.1489 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.7083 -19.7083 -19.2311 -19.2311 -19.1790 -19.1790 -19.1486 -19.1486 -19.0101 -19.0101 -18.9711 -18.9711 -2.9657 -2.9657 -2.7049 -2.7049 -2.5983 -2.5983 -2.2943 -2.2943 -1.8251 -1.8251 -1.7474 -1.7474 -1.6486 -1.6486 -1.3318 -1.3318 -1.1569 -1.1569 -0.4449 -0.4449 -0.2807 -0.2807 -0.1869 -0.1869 0.3360 0.3360 0.3919 0.3919 0.4358 0.4358 0.5096 0.5096 0.6159 0.6159 0.6872 0.6872 3.9362 3.9362 3.9843 3.9843 4.0640 4.0640 6.3660 6.3660 6.4259 6.4259 10.9335 10.9335 13.7280 13.7280 15.5072 15.5072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9707 0.9707 0.4910 0.4910 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3944 0.0638 ( 8030 PWs) bands (ev): -69.7552 -69.7552 -69.0971 -69.0971 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.7289 -19.7289 -19.2482 -19.2482 -19.1293 -19.1293 -19.1055 -19.1055 -19.0348 -19.0348 -19.0006 -19.0006 -3.1352 -3.1352 -2.6591 -2.6591 -2.5345 -2.5345 -2.0252 -2.0252 -1.9454 -1.9454 -1.7572 -1.7572 -1.6806 -1.6806 -1.3645 -1.3645 -1.2074 -1.2074 -0.4312 -0.4312 -0.1410 -0.1410 0.0066 0.0066 0.1719 0.1719 0.2544 0.2544 0.3942 0.3942 0.5187 0.5187 0.6303 0.6303 0.6724 0.6724 3.9393 3.9393 4.0036 4.0036 4.0570 4.0570 6.3219 6.3219 6.4361 6.4361 10.8074 10.8074 14.3422 14.3422 15.2764 15.2765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9635 0.9635 0.1901 0.1901 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3944 0.2742 ( 8023 PWs) bands (ev): -69.7552 -69.7552 -69.0968 -69.0968 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.6850 -19.6850 -19.2654 -19.2654 -19.1161 -19.1161 -19.0846 -19.0846 -19.0611 -19.0611 -19.0410 -19.0410 -3.2936 -3.2936 -2.5796 -2.5796 -2.4658 -2.4658 -2.0419 -2.0419 -1.8084 -1.8084 -1.7054 -1.7054 -1.4688 -1.4688 -1.2738 -1.2738 -1.1638 -1.1638 -0.4811 -0.4811 -0.2838 -0.2838 -0.1811 -0.1811 0.0308 0.0308 0.3159 0.3159 0.3922 0.3922 0.4601 0.4601 0.5115 0.5115 0.6823 0.6823 3.9131 3.9131 4.0355 4.0355 4.1128 4.1128 6.2140 6.2140 6.4506 6.4506 11.3312 11.3312 14.6615 14.6615 14.8367 14.8367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.0219 0.0219 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 0.3944-0.7776 ( 8025 PWs) bands (ev): -69.7552 -69.7552 -69.0969 -69.0969 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5974 -19.5974 -19.3182 -19.3182 -19.1438 -19.1438 -19.1167 -19.1167 -19.0676 -19.0676 -19.0161 -19.0161 -3.3219 -3.3219 -2.5209 -2.5209 -2.4766 -2.4766 -2.0426 -2.0426 -1.7917 -1.7917 -1.5320 -1.5320 -1.3819 -1.3819 -1.1961 -1.1961 -1.1021 -1.1021 -0.5310 -0.5310 -0.4970 -0.4970 -0.2455 -0.2455 0.1186 0.1186 0.1964 0.1964 0.3666 0.3666 0.3890 0.3890 0.4482 0.4482 0.6586 0.6586 3.9343 3.9343 4.0290 4.0290 4.1435 4.1435 6.1716 6.1716 6.4378 6.4378 12.3221 12.3221 13.9140 13.9140 14.0166 14.0166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.9745 0.0351 0.0351 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 0.3944-0.5672 ( 8022 PWs) bands (ev): -69.7552 -69.7552 -69.0967 -69.0967 -41.1304 -41.1304 -40.1493 -40.1493 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5390 -19.5390 -19.3872 -19.3872 -19.1667 -19.1667 -19.1102 -19.1102 -19.0698 -19.0698 -18.9877 -18.9877 -3.1980 -3.1980 -2.6547 -2.6547 -2.5409 -2.5409 -1.8448 -1.8448 -1.7854 -1.7854 -1.6427 -1.6427 -1.4413 -1.4413 -1.3127 -1.3127 -1.1828 -1.1828 -0.3852 -0.3852 -0.3040 -0.3040 -0.1591 -0.1591 -0.0118 -0.0118 0.0087 0.0087 0.4232 0.4232 0.4478 0.4478 0.5264 0.5264 0.6031 0.6031 3.9689 3.9689 4.0319 4.0319 4.0998 4.0998 6.2343 6.2343 6.4123 6.4123 12.7114 12.7114 13.3229 13.3229 13.7209 13.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7496 0.7496 0.0284 0.0284 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3944-0.3569 ( 8006 PWs) bands (ev): -69.7552 -69.7552 -69.0959 -69.0959 -41.1303 -41.1303 -40.1491 -40.1491 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6264 -19.6264 -19.3087 -19.3087 -19.1732 -19.1732 -19.1524 -19.1524 -19.0201 -19.0201 -18.9739 -18.9739 -2.9547 -2.9547 -2.7779 -2.7779 -2.6881 -2.6881 -2.0555 -2.0555 -1.7033 -1.7033 -1.6561 -1.6561 -1.5961 -1.5961 -1.3583 -1.3583 -1.1234 -1.1234 -0.5290 -0.5290 -0.3597 -0.3597 -0.1568 -0.1568 0.1984 0.1984 0.2667 0.2667 0.4466 0.4466 0.5108 0.5108 0.5498 0.5498 0.6610 0.6610 3.9549 3.9549 4.0103 4.0103 4.0753 4.0753 6.3261 6.3261 6.4040 6.4040 11.6396 11.6396 13.3593 13.3593 14.8854 14.8854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8934 0.8934 0.1255 0.1255 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5915 0.2198 ( 8006 PWs) bands (ev): -69.7552 -69.7552 -69.0958 -69.0958 -41.1303 -41.1303 -40.1492 -40.1492 -40.1489 -40.1489 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5871 -19.5871 -19.3519 -19.3519 -19.1941 -19.1941 -19.1551 -19.1551 -19.0079 -19.0079 -18.9598 -18.9598 -2.8142 -2.8142 -2.7324 -2.7324 -2.6136 -2.6136 -2.4868 -2.4868 -1.7010 -1.7010 -1.5146 -1.5146 -1.4220 -1.4220 -1.3090 -1.3090 -1.1252 -1.1252 -0.8009 -0.8009 -0.3854 -0.3854 -0.3228 -0.3228 0.3596 0.3596 0.4119 0.4119 0.4547 0.4547 0.4923 0.4923 0.5371 0.5371 0.6473 0.6473 3.9315 3.9315 4.0007 4.0007 4.0940 4.0940 6.3354 6.3354 6.4183 6.4183 12.2447 12.2447 12.3302 12.3302 15.5541 15.5541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9791 0.9791 0.2248 0.2248 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 = 0.0000-0.5915 0.4301 ( 8009 PWs) bands (ev): -69.7552 -69.7552 -69.0960 -69.0960 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5871 -19.5871 -19.3537 -19.3537 -19.1710 -19.1710 -19.1430 -19.1430 -19.0218 -19.0218 -18.9804 -18.9804 -3.0498 -3.0498 -2.6933 -2.6933 -2.6316 -2.6316 -2.0557 -2.0557 -1.7916 -1.7916 -1.5515 -1.5515 -1.4262 -1.4262 -1.3409 -1.3409 -1.1896 -1.1896 -0.6820 -0.6820 -0.3152 -0.3152 -0.1774 -0.1774 0.1944 0.1944 0.2689 0.2689 0.3842 0.3842 0.4818 0.4818 0.5872 0.5872 0.6094 0.6094 3.9559 3.9559 4.0248 4.0248 4.0838 4.0838 6.2921 6.2921 6.4160 6.4160 11.9964 11.9964 13.0173 13.0173 15.0740 15.0740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8864 0.8864 0.0469 0.0469 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5915 0.6405 ( 8025 PWs) bands (ev): -69.7552 -69.7552 -69.0969 -69.0969 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5934 -19.5934 -19.3307 -19.3307 -19.1353 -19.1353 -19.1172 -19.1172 -19.0578 -19.0578 -19.0253 -19.0253 -3.3312 -3.3312 -2.5465 -2.5465 -2.4666 -2.4666 -2.0269 -2.0269 -1.6897 -1.6897 -1.4889 -1.4889 -1.4412 -1.4412 -1.2539 -1.2539 -1.1440 -1.1440 -0.7039 -0.7039 -0.2087 -0.2087 -0.1693 -0.1693 -0.0736 -0.0736 0.1820 0.1820 0.3479 0.3479 0.4281 0.4281 0.4665 0.4665 0.6556 0.6556 3.9341 3.9341 4.0496 4.0496 4.1249 4.1249 6.1777 6.1777 6.4364 6.4364 12.2632 12.2632 13.9767 13.9767 14.0552 14.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9748 0.9748 0.0079 0.0079 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 = 0.0000-0.5915-0.4113 ( 8010 PWs) bands (ev): -69.7552 -69.7552 -69.0962 -69.0962 -41.1303 -41.1303 -40.1492 -40.1492 -40.1491 -40.1491 -36.7257 -36.7257 -36.4403 -36.4403 -36.4366 -36.4366 -19.5990 -19.5990 -19.3037 -19.3037 -19.1263 -19.1263 -19.1034 -19.1034 -19.0749 -19.0749 -19.0537 -19.0537 -3.4310 -3.4310 -2.4798 -2.4798 -2.3880 -2.3880 -2.0557 -2.0557 -1.6761 -1.6761 -1.5727 -1.5727 -1.2328 -1.2328 -1.1467 -1.1467 -1.0157 -1.0157 -0.8189 -0.8189 -0.4895 -0.4895 -0.2340 -0.2340 -0.0003 -0.0003 0.2682 0.2682 0.3145 0.3145 0.3633 0.3633 0.4290 0.4290 0.6713 0.6713 3.9081 3.9081 4.0505 4.0505 4.1655 4.1655 6.1213 6.1213 6.4514 6.4514 12.8725 12.8725 13.1782 13.1782 14.7371 14.7374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0074 0.0074 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 = 0.1667-0.1054-0.0733 ( 8010 PWs) bands (ev): -69.7552 -69.7552 -69.0963 -69.0963 -41.1303 -41.1303 -40.1491 -40.1491 -40.1490 -40.1490 -36.7257 -36.7257 -36.4403 -36.4403 -36.4365 -36.4365 -19.8462 -19.8462 -19.1569 -19.1569 -19.1429 -19.1429 -19.0729 -19.0729 -19.0157 -19.0157 -18.9982 -18.9982 -3.2021 -3.2021 -2.5416 -2.5416 -2.4984 -2.4984 -2.0832 -2.0832 -1.9913 -1.9913 -1.9387 -1.9387 -1.8487 -1.8487 -1.6367 -1.6367 -1.4236 -1.4236 -0.1870 -0.1870 0.1358 0.1358 0.1518 0.1518 0.3346 0.3346 0.3845 0.3845 0.4607 0.4607 0.4873 0.4873 0.7097 0.7097 0.7354 0.7354 3.9237 3.9237 3.9512 3.9512 4.0059 4.0059 6.4274 6.4274 6.4426 6.4426 9.9278 9.9278 14.7027 14.7027 15.6759 15.6760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9881 0.9169 0.9169 0.1652 0.1652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1054 0.1371 ( 8020 PWs) bands (ev): -69.7552 -69.7552 -69.0968 -69.0968 -41.1303 -41.1303 -40.1492 -40.1492 -40.1491 -40.1491 -36.7257 -36.7257 -36.4403 -36.4403 -36.4366 -36.4366 -19.8323 -19.8323 -19.1792 -19.1792 -19.1302 -19.1302 -19.0425 -19.0425 -19.0291 -19.0291 -19.0218 -19.0218 -3.1909 -3.1909 -2.6388 -2.6388 -2.4459 -2.4459 -2.0346 -2.0346 -1.9704 -1.9704 -1.9029 -1.9029 -1.7681 -1.7681 -1.6670 -1.6670 -1.4137 -1.4137 -0.1687 -0.1687 0.1129 0.1129 0.1486 0.1486 0.2173 0.2173 0.3671 0.3671 0.4233 0.4233 0.4977 0.4977 0.6986 0.6986 0.7232 0.7232 3.9174 3.9174 3.9721 3.9721 4.0190 4.0190 6.3876 6.3876 6.4529 6.4529 10.0427 10.0427 14.7186 14.7186 15.7434 15.7435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9925 0.9925 0.7034 0.7034 0.0703 0.0703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1054 0.3474 ( 8030 PWs) bands (ev): -69.7552 -69.7552 -69.0971 -69.0971 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.7289 -19.7289 -19.2482 -19.2482 -19.1294 -19.1294 -19.1055 -19.1055 -19.0348 -19.0348 -19.0006 -19.0006 -3.1352 -3.1352 -2.6590 -2.6590 -2.5345 -2.5345 -2.0253 -2.0253 -1.9454 -1.9454 -1.7572 -1.7572 -1.6806 -1.6806 -1.3645 -1.3645 -1.2074 -1.2074 -0.4312 -0.4312 -0.1410 -0.1410 0.0066 0.0066 0.1719 0.1719 0.2544 0.2544 0.3941 0.3941 0.5187 0.5187 0.6302 0.6302 0.6724 0.6724 3.9393 3.9393 4.0036 4.0036 4.0570 4.0570 6.3219 6.3219 6.4361 6.4361 10.8074 10.8074 14.3422 14.3422 15.2764 15.2765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9635 0.9635 0.1902 0.1902 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1054-0.7043 ( 8009 PWs) bands (ev): -69.7552 -69.7552 -69.0960 -69.0960 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5871 -19.5871 -19.3537 -19.3537 -19.1710 -19.1710 -19.1430 -19.1430 -19.0218 -19.0218 -18.9804 -18.9804 -3.0498 -3.0498 -2.6933 -2.6933 -2.6315 -2.6315 -2.0557 -2.0557 -1.7916 -1.7916 -1.5515 -1.5515 -1.4262 -1.4262 -1.3409 -1.3409 -1.1896 -1.1896 -0.6820 -0.6820 -0.3152 -0.3152 -0.1774 -0.1774 0.1945 0.1945 0.2689 0.2689 0.3842 0.3842 0.4818 0.4818 0.5872 0.5872 0.6093 0.6093 3.9559 3.9559 4.0248 4.0248 4.0838 4.0838 6.2921 6.2921 6.4160 6.4160 11.9964 11.9964 13.0173 13.0173 15.0740 15.0740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8864 0.8864 0.0469 0.0469 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1054-0.4940 ( 8006 PWs) bands (ev): -69.7552 -69.7552 -69.0959 -69.0959 -41.1303 -41.1303 -40.1491 -40.1491 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6264 -19.6264 -19.3087 -19.3087 -19.1732 -19.1732 -19.1524 -19.1524 -19.0201 -19.0201 -18.9740 -18.9740 -2.9547 -2.9547 -2.7779 -2.7779 -2.6881 -2.6881 -2.0555 -2.0555 -1.7033 -1.7033 -1.6561 -1.6561 -1.5961 -1.5961 -1.3583 -1.3583 -1.1234 -1.1234 -0.5290 -0.5290 -0.3596 -0.3596 -0.1568 -0.1568 0.1985 0.1985 0.2667 0.2667 0.4466 0.4466 0.5108 0.5108 0.5498 0.5498 0.6610 0.6610 3.9549 3.9549 4.0103 4.0103 4.0753 4.0753 6.3261 6.3261 6.4040 6.4040 11.6396 11.6396 13.3593 13.3593 14.8854 14.8854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8934 0.8934 0.1256 0.1256 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1054-0.2836 ( 8004 PWs) bands (ev): -69.7552 -69.7552 -69.0958 -69.0958 -41.1302 -41.1302 -40.1491 -40.1491 -40.1489 -40.1489 -36.7257 -36.7257 -36.4403 -36.4403 -36.4365 -36.4365 -19.7665 -19.7665 -19.1981 -19.1981 -19.1641 -19.1641 -19.0984 -19.0984 -19.0357 -19.0357 -18.9797 -18.9797 -3.0915 -3.0915 -2.6583 -2.6583 -2.6139 -2.6139 -2.0554 -2.0554 -1.9197 -1.9197 -1.8786 -1.8786 -1.7158 -1.7158 -1.4802 -1.4802 -1.2068 -1.2068 -0.3848 -0.3848 -0.0452 -0.0452 0.0874 0.0874 0.2441 0.2441 0.2702 0.2702 0.4237 0.4237 0.5269 0.5269 0.6622 0.6622 0.7173 0.7173 3.9455 3.9455 3.9758 3.9758 4.0325 4.0325 6.3989 6.3989 6.4129 6.4129 10.5210 10.5210 14.4661 14.4661 15.1518 15.1518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9439 0.9439 0.6444 0.6444 0.0273 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0918-0.1465 ( 8020 PWs) bands (ev): -69.7552 -69.7552 -69.0968 -69.0968 -41.1303 -41.1303 -40.1492 -40.1492 -40.1491 -40.1491 -36.7257 -36.7257 -36.4403 -36.4403 -36.4366 -36.4366 -19.8323 -19.8323 -19.1793 -19.1793 -19.1302 -19.1302 -19.0425 -19.0425 -19.0291 -19.0291 -19.0218 -19.0218 -3.1909 -3.1909 -2.6389 -2.6389 -2.4458 -2.4458 -2.0346 -2.0346 -1.9704 -1.9704 -1.9029 -1.9029 -1.7682 -1.7682 -1.6670 -1.6670 -1.4137 -1.4137 -0.1688 -0.1688 0.1129 0.1129 0.1486 0.1486 0.2173 0.2173 0.3671 0.3671 0.4233 0.4233 0.4976 0.4976 0.6986 0.6986 0.7232 0.7232 3.9174 3.9174 3.9721 3.9721 4.0190 4.0190 6.3876 6.3876 6.4529 6.4529 10.0427 10.0427 14.7186 14.7186 15.7434 15.7434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9925 0.9925 0.7034 0.7034 0.0703 0.0703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0918 0.0638 ( 8042 PWs) bands (ev): -69.7552 -69.7552 -69.0979 -69.0979 -41.1305 -41.1305 -40.1494 -40.1494 -40.1492 -40.1492 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.8492 -19.8492 -19.1460 -19.1460 -19.1456 -19.1456 -19.0762 -19.0762 -19.0126 -19.0126 -19.0039 -19.0039 -3.1628 -3.1628 -2.5418 -2.5418 -2.5378 -2.5378 -1.9769 -1.9769 -1.9412 -1.9412 -1.9312 -1.9312 -1.7437 -1.7437 -1.6618 -1.6618 -1.6555 -1.6555 -0.1032 -0.1032 0.1710 0.1710 0.1717 0.1717 0.2239 0.2239 0.4031 0.4031 0.4207 0.4207 0.4477 0.4477 0.6957 0.6957 0.7163 0.7163 3.9217 3.9217 3.9664 3.9664 4.0113 4.0113 6.4277 6.4277 6.4280 6.4280 9.8919 9.8919 14.3962 14.3962 15.8080 15.8080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.7831 0.7831 0.1174 0.1174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0918 0.2742 ( 8029 PWs) bands (ev): -69.7552 -69.7552 -69.0972 -69.0972 -41.1304 -41.1304 -40.1493 -40.1493 -40.1491 -40.1491 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.7720 -19.7720 -19.1976 -19.1976 -19.1624 -19.1624 -19.0801 -19.0801 -19.0431 -19.0431 -18.9884 -18.9884 -3.0380 -3.0380 -2.6784 -2.6784 -2.5809 -2.5809 -2.0445 -2.0445 -1.9135 -1.9135 -1.7382 -1.7382 -1.7200 -1.7200 -1.5006 -1.5006 -1.3785 -1.3785 -0.2441 -0.2441 -0.1120 -0.1120 0.1230 0.1230 0.1877 0.1877 0.2479 0.2479 0.3906 0.3906 0.4752 0.4752 0.6482 0.6482 0.6765 0.6765 3.9521 3.9521 3.9880 3.9880 4.0476 4.0476 6.3734 6.3734 6.4172 6.4172 10.4608 10.4608 14.2772 14.2772 15.1344 15.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9118 0.9118 0.4249 0.4249 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 0.0918-0.7776 ( 8015 PWs) bands (ev): -69.7552 -69.7552 -69.0963 -69.0963 -41.1303 -41.1303 -40.1492 -40.1492 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6312 -19.6312 -19.3145 -19.3145 -19.1733 -19.1733 -19.1300 -19.1300 -19.0234 -19.0234 -18.9830 -18.9830 -2.9443 -2.9443 -2.7711 -2.7711 -2.6300 -2.6300 -2.1031 -2.1031 -1.7260 -1.7260 -1.6585 -1.6585 -1.4972 -1.4972 -1.3334 -1.3334 -1.1719 -1.1719 -0.5589 -0.5589 -0.2621 -0.2621 -0.2454 -0.2454 0.2163 0.2163 0.2675 0.2675 0.3978 0.3978 0.4664 0.4664 0.5448 0.5448 0.6277 0.6277 3.9610 3.9610 4.0192 4.0192 4.0899 4.0899 6.3391 6.3391 6.3724 6.3724 11.5592 11.5592 13.4944 13.4944 14.7372 14.7372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8433 0.8433 0.0692 0.0692 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0918-0.5672 ( 8012 PWs) bands (ev): -69.7552 -69.7552 -69.0962 -69.0962 -41.1303 -41.1303 -40.1491 -40.1491 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5889 -19.5889 -19.3473 -19.3473 -19.1765 -19.1765 -19.1451 -19.1451 -19.0198 -19.0198 -18.9796 -18.9796 -3.0361 -3.0361 -2.7021 -2.7021 -2.6253 -2.6253 -2.1032 -2.1032 -1.8498 -1.8498 -1.5205 -1.5205 -1.3711 -1.3711 -1.2618 -1.2618 -1.2071 -1.2071 -0.7023 -0.7023 -0.3738 -0.3738 -0.1741 -0.1741 0.2402 0.2402 0.3106 0.3106 0.3996 0.3996 0.4364 0.4364 0.4958 0.4958 0.6640 0.6640 3.9372 3.9372 4.0381 4.0381 4.0880 4.0880 6.3403 6.3403 6.3638 6.3638 12.0862 12.0862 12.9140 12.9140 15.1118 15.1118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9685 0.9685 0.0182 0.0182 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0918-0.3569 ( 8025 PWs) bands (ev): -69.7552 -69.7552 -69.0968 -69.0968 -41.1304 -41.1304 -40.1493 -40.1493 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.7278 -19.7278 -19.2308 -19.2308 -19.1550 -19.1550 -19.1097 -19.1097 -19.0344 -19.0344 -18.9892 -18.9892 -3.1255 -3.1255 -2.7048 -2.7048 -2.5385 -2.5385 -2.0757 -2.0757 -1.9368 -1.9368 -1.7199 -1.7199 -1.6600 -1.6600 -1.3846 -1.3846 -1.1679 -1.1679 -0.4026 -0.4026 -0.3026 -0.3026 0.0832 0.0832 0.2435 0.2435 0.3073 0.3073 0.3569 0.3569 0.5029 0.5029 0.6053 0.6053 0.7133 0.7133 3.9256 3.9256 4.0080 4.0080 4.0533 4.0533 6.3423 6.3423 6.4189 6.4189 10.8514 10.8514 14.2473 14.2473 15.3494 15.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9863 0.9863 0.1454 0.1454 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2890-0.2198 ( 8030 PWs) bands (ev): -69.7552 -69.7552 -69.0971 -69.0971 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.7311 -19.7311 -19.2158 -19.2158 -19.1562 -19.1562 -19.1266 -19.1266 -19.0165 -19.0165 -19.0013 -19.0013 -3.0910 -3.0910 -2.7394 -2.7394 -2.5022 -2.5022 -2.1111 -2.1111 -1.9420 -1.9420 -1.6668 -1.6668 -1.6235 -1.6235 -1.4112 -1.4112 -1.2122 -1.2122 -0.3510 -0.3510 -0.2780 -0.2780 -0.0410 -0.0410 0.2346 0.2346 0.3002 0.3002 0.4058 0.4058 0.4970 0.4970 0.6052 0.6052 0.6967 0.6967 3.9351 3.9351 3.9882 3.9882 4.0741 4.0741 6.3062 6.3062 6.4431 6.4431 10.8387 10.8387 14.2899 14.2899 15.2187 15.2187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9730 0.9730 0.4201 0.4201 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2890-0.0094 ( 8029 PWs) bands (ev): -69.7552 -69.7552 -69.0972 -69.0972 -41.1304 -41.1304 -40.1493 -40.1493 -40.1491 -40.1491 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.7720 -19.7720 -19.1976 -19.1976 -19.1624 -19.1624 -19.0801 -19.0801 -19.0430 -19.0430 -18.9885 -18.9885 -3.0379 -3.0379 -2.6784 -2.6784 -2.5809 -2.5809 -2.0445 -2.0445 -1.9134 -1.9134 -1.7382 -1.7382 -1.7199 -1.7199 -1.5006 -1.5006 -1.3785 -1.3785 -0.2441 -0.2441 -0.1119 -0.1119 0.1230 0.1230 0.1877 0.1877 0.2479 0.2479 0.3906 0.3906 0.4752 0.4752 0.6482 0.6482 0.6765 0.6765 3.9521 3.9521 3.9880 3.9880 4.0475 4.0475 6.3734 6.3734 6.4172 6.4172 10.4608 10.4608 14.2772 14.2772 15.1344 15.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9117 0.9117 0.4249 0.4249 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 0.2890 0.2009 ( 8010 PWs) bands (ev): -69.7552 -69.7552 -69.0964 -69.0964 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7257 -36.7257 -36.4403 -36.4403 -36.4366 -36.4366 -19.7356 -19.7356 -19.2331 -19.2331 -19.1376 -19.1376 -19.1077 -19.1077 -19.0261 -19.0261 -19.0082 -19.0082 -3.0790 -3.0790 -2.6640 -2.6640 -2.5418 -2.5418 -1.9957 -1.9957 -1.8287 -1.8287 -1.7942 -1.7942 -1.5539 -1.5539 -1.4715 -1.4715 -1.3417 -1.3417 -0.3078 -0.3078 -0.1380 -0.1380 -0.0556 -0.0556 0.1495 0.1495 0.2206 0.2206 0.3678 0.3678 0.4674 0.4674 0.6058 0.6058 0.6513 0.6513 3.9507 3.9507 4.0253 4.0253 4.0708 4.0708 6.3140 6.3140 6.4324 6.4324 10.7618 10.7618 13.9669 13.9669 15.5789 15.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9198 0.9198 0.0454 0.0454 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2890-0.8508 ( 8028 PWs) bands (ev): -69.7552 -69.7552 -69.0971 -69.0971 -41.1304 -41.1304 -40.1494 -40.1494 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6360 -19.6360 -19.3041 -19.3041 -19.1621 -19.1621 -19.0886 -19.0886 -19.0645 -19.0645 -19.0017 -19.0017 -3.1479 -3.1479 -2.5916 -2.5916 -2.5789 -2.5789 -1.9780 -1.9780 -1.8669 -1.8669 -1.5388 -1.5388 -1.4489 -1.4489 -1.2958 -1.2958 -1.2307 -1.2307 -0.4972 -0.4972 -0.2727 -0.2727 -0.1647 -0.1647 0.0624 0.0624 0.2217 0.2217 0.2853 0.2853 0.4570 0.4570 0.5051 0.5051 0.6274 0.6274 3.9659 3.9659 4.0218 4.0218 4.1178 4.1178 6.2458 6.2458 6.4110 6.4110 11.6492 11.6492 13.9212 13.9212 14.4844 14.4844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7894 0.7894 0.0580 0.0580 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 0.2890-0.6405 ( 8023 PWs) bands (ev): -69.7552 -69.7552 -69.0968 -69.0968 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5441 -19.5441 -19.3857 -19.3857 -19.1566 -19.1566 -19.1144 -19.1144 -19.0666 -19.0666 -18.9935 -18.9935 -3.1867 -3.1867 -2.6443 -2.6443 -2.5123 -2.5123 -1.9340 -1.9340 -1.7921 -1.7921 -1.7084 -1.7084 -1.2902 -1.2902 -1.2599 -1.2599 -1.1563 -1.1563 -0.4514 -0.4514 -0.3719 -0.3719 -0.2055 -0.2055 -0.0076 -0.0076 0.2264 0.2264 0.2777 0.2777 0.4089 0.4089 0.5201 0.5201 0.6042 0.6042 3.9606 3.9606 4.0405 4.0405 4.1146 4.1146 6.2471 6.2471 6.3880 6.3880 12.8496 12.8496 12.9675 12.9675 14.3369 14.3369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8465 0.8465 0.0153 0.0153 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 0.2890-0.4301 ( 8011 PWs) bands (ev): -69.7552 -69.7552 -69.0962 -69.0962 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6280 -19.6280 -19.3050 -19.3050 -19.1663 -19.1663 -19.1042 -19.1042 -19.0655 -19.0655 -18.9871 -18.9871 -3.1711 -3.1711 -2.6331 -2.6331 -2.5872 -2.5872 -2.0503 -2.0503 -1.7780 -1.7780 -1.6155 -1.6155 -1.4636 -1.4636 -1.3597 -1.3597 -1.0973 -1.0973 -0.5740 -0.5740 -0.2856 -0.2856 -0.1499 -0.1499 0.1698 0.1698 0.2442 0.2442 0.3463 0.3463 0.4682 0.4682 0.4940 0.4940 0.6710 0.6710 3.9452 3.9452 4.0274 4.0274 4.0951 4.0951 6.2632 6.2632 6.4180 6.4180 11.7434 11.7434 13.9773 13.9773 14.3813 14.3813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9449 0.9449 0.0392 0.0392 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 = 0.1667-0.6969 0.1465 ( 8009 PWs) bands (ev): -69.7552 -69.7552 -69.0960 -69.0960 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5916 -19.5916 -19.3413 -19.3413 -19.1808 -19.1808 -19.1399 -19.1399 -19.0284 -19.0284 -18.9752 -18.9752 -3.0395 -3.0395 -2.6786 -2.6786 -2.5963 -2.5963 -2.1913 -2.1913 -1.7529 -1.7529 -1.6177 -1.6177 -1.4291 -1.4291 -1.2604 -1.2604 -1.1300 -1.1300 -0.5802 -0.5802 -0.4576 -0.4576 -0.2207 -0.2207 0.1752 0.1752 0.3403 0.3403 0.4197 0.4197 0.4853 0.4853 0.5171 0.5171 0.6411 0.6411 3.9552 3.9552 3.9986 3.9986 4.1065 4.1065 6.2857 6.2857 6.4192 6.4192 12.0591 12.0591 12.9667 12.9667 14.9706 14.9706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8914 0.8914 0.2525 0.2525 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 = 0.1667-0.6969 0.3569 ( 8015 PWs) bands (ev): -69.7552 -69.7552 -69.0963 -69.0963 -41.1303 -41.1303 -40.1492 -40.1492 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6312 -19.6312 -19.3146 -19.3146 -19.1734 -19.1734 -19.1300 -19.1300 -19.0233 -19.0233 -18.9830 -18.9830 -2.9442 -2.9442 -2.7711 -2.7711 -2.6300 -2.6300 -2.1031 -2.1031 -1.7260 -1.7260 -1.6585 -1.6585 -1.4972 -1.4972 -1.3334 -1.3334 -1.1719 -1.1719 -0.5590 -0.5590 -0.2621 -0.2621 -0.2454 -0.2454 0.2163 0.2163 0.2676 0.2676 0.3978 0.3978 0.4664 0.4664 0.5448 0.5448 0.6277 0.6277 3.9609 3.9609 4.0192 4.0192 4.0899 4.0899 6.3390 6.3390 6.3724 6.3724 11.5592 11.5592 13.4944 13.4944 14.7372 14.7372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8434 0.8434 0.0692 0.0692 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6969 0.5672 ( 8028 PWs) bands (ev): -69.7552 -69.7552 -69.0971 -69.0971 -41.1304 -41.1304 -40.1494 -40.1494 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6329 -19.6329 -19.3167 -19.3167 -19.1537 -19.1537 -19.0845 -19.0845 -19.0622 -19.0622 -19.0071 -19.0071 -3.1626 -3.1626 -2.6391 -2.6391 -2.5390 -2.5390 -1.9334 -1.9334 -1.7451 -1.7451 -1.6241 -1.6241 -1.4975 -1.4975 -1.3553 -1.3553 -1.1779 -1.1779 -0.5814 -0.5814 -0.1837 -0.1837 -0.1369 -0.1369 0.0428 0.0428 0.2156 0.2156 0.2745 0.2745 0.4509 0.4509 0.5310 0.5310 0.6053 0.6053 3.9712 3.9712 4.0455 4.0455 4.0924 4.0924 6.2554 6.2554 6.4051 6.4051 11.6157 11.6157 13.9211 13.9211 14.5380 14.5380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7169 0.7169 0.0106 0.0106 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 = 0.1667-0.6969-0.4845 ( 8013 PWs) bands (ev): -69.7552 -69.7552 -69.0965 -69.0965 -41.1304 -41.1304 -40.1493 -40.1493 -40.1490 -40.1490 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.6005 -19.6005 -19.3261 -19.3261 -19.1355 -19.1355 -19.1046 -19.1046 -19.0565 -19.0565 -19.0372 -19.0372 -3.3141 -3.3141 -2.5385 -2.5385 -2.4389 -2.4389 -2.0118 -2.0118 -1.6752 -1.6752 -1.5939 -1.5939 -1.3216 -1.3216 -1.2583 -1.2583 -1.1594 -1.1594 -0.5997 -0.5997 -0.3336 -0.3336 -0.2130 -0.2130 -0.0574 -0.0574 0.2228 0.2228 0.3357 0.3357 0.3865 0.3865 0.4177 0.4177 0.6346 0.6346 3.9428 3.9428 4.0579 4.0579 4.1388 4.1388 6.1744 6.1744 6.4284 6.4284 12.2328 12.2328 13.7649 13.7649 14.1359 14.1359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9535 0.9535 0.0043 0.0043 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 = 0.1667-0.6969-0.2742 ( 8015 PWs) bands (ev): -69.7552 -69.7552 -69.0965 -69.0965 -41.1304 -41.1304 -40.1493 -40.1493 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5515 -19.5515 -19.3644 -19.3644 -19.1438 -19.1438 -19.1128 -19.1128 -19.0708 -19.0708 -19.0189 -19.0189 -3.3136 -3.3136 -2.6171 -2.6171 -2.3988 -2.3988 -1.9568 -1.9568 -1.6900 -1.6900 -1.5484 -1.5484 -1.4303 -1.4303 -1.2730 -1.2730 -1.0496 -1.0496 -0.5353 -0.5353 -0.4175 -0.4175 -0.1543 -0.1543 -0.0051 -0.0051 0.1908 0.1908 0.2289 0.2289 0.3517 0.3517 0.4718 0.4718 0.6244 0.6244 3.9659 3.9659 4.0308 4.0308 4.1430 4.1430 6.1768 6.1768 6.4182 6.4182 13.1060 13.1060 13.4339 13.4339 13.8172 13.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7894 0.7894 0.0308 0.0308 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 = 0.1667-0.6969-0.0638 ( 8012 PWs) bands (ev): -69.7552 -69.7552 -69.0963 -69.0963 -41.1303 -41.1303 -40.1493 -40.1493 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5390 -19.5390 -19.3870 -19.3870 -19.1685 -19.1685 -19.1060 -19.1060 -19.0726 -19.0726 -18.9874 -18.9874 -3.1943 -3.1943 -2.6956 -2.6956 -2.4908 -2.4908 -1.9110 -1.9110 -1.7721 -1.7721 -1.5561 -1.5561 -1.5138 -1.5138 -1.2351 -1.2351 -1.1998 -1.1998 -0.5424 -0.5424 -0.2513 -0.2513 -0.1072 -0.1072 -0.0726 -0.0726 0.1965 0.1965 0.3059 0.3059 0.4386 0.4386 0.5532 0.5532 0.5936 0.5936 3.9831 3.9831 4.0181 4.0181 4.1043 4.1043 6.2345 6.2345 6.4124 6.4124 12.8663 12.8663 12.9554 12.9554 14.2249 14.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5144 0.5144 0.0748 0.0748 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 = 0.1667-0.4997 0.0733 ( 8006 PWs) bands (ev): -69.7552 -69.7552 -69.0959 -69.0959 -41.1303 -41.1303 -40.1491 -40.1491 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6246 -19.6246 -19.3204 -19.3204 -19.1849 -19.1849 -19.1050 -19.1050 -19.0536 -19.0536 -18.9663 -18.9663 -3.0015 -3.0015 -2.7370 -2.7370 -2.6272 -2.6272 -2.0948 -2.0948 -1.8832 -1.8832 -1.6419 -1.6419 -1.4449 -1.4449 -1.2636 -1.2636 -1.2096 -1.2096 -0.6368 -0.6368 -0.1879 -0.1879 -0.1589 -0.1589 0.1604 0.1604 0.2170 0.2170 0.4489 0.4489 0.5166 0.5166 0.5726 0.5726 0.6458 0.6458 3.9522 3.9522 4.0147 4.0147 4.0730 4.0730 6.3343 6.3343 6.3994 6.3994 11.6152 11.6152 13.4348 13.4348 14.7519 14.7519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9113 0.9113 0.0941 0.0941 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 = 0.1667-0.4997 0.2836 ( 8012 PWs) bands (ev): -69.7552 -69.7552 -69.0962 -69.0962 -41.1303 -41.1303 -40.1491 -40.1491 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5889 -19.5889 -19.3473 -19.3473 -19.1765 -19.1765 -19.1451 -19.1451 -19.0198 -19.0198 -18.9796 -18.9796 -3.0361 -3.0361 -2.7021 -2.7021 -2.6253 -2.6253 -2.1032 -2.1032 -1.8498 -1.8498 -1.5205 -1.5205 -1.3711 -1.3711 -1.2618 -1.2618 -1.2071 -1.2071 -0.7023 -0.7023 -0.3738 -0.3738 -0.1741 -0.1741 0.2402 0.2402 0.3106 0.3106 0.3995 0.3995 0.4364 0.4364 0.4958 0.4958 0.6639 0.6639 3.9372 3.9372 4.0381 4.0381 4.0880 4.0880 6.3403 6.3403 6.3638 6.3638 12.0862 12.0862 12.9140 12.9140 15.1118 15.1118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9685 0.9685 0.0182 0.0182 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4997 0.4940 ( 8023 PWs) bands (ev): -69.7552 -69.7552 -69.0968 -69.0968 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5418 -19.5418 -19.3860 -19.3860 -19.1594 -19.1594 -19.1359 -19.1359 -19.0289 -19.0289 -19.0090 -19.0090 -3.1787 -3.1787 -2.7363 -2.7363 -2.4915 -2.4915 -1.7769 -1.7769 -1.7376 -1.7376 -1.6237 -1.6237 -1.4778 -1.4778 -1.3194 -1.3194 -1.1749 -1.1749 -0.5299 -0.5299 -0.3327 -0.3327 -0.1123 -0.1123 0.0254 0.0254 0.1675 0.1675 0.2805 0.2805 0.4023 0.4023 0.5312 0.5312 0.5992 0.5992 3.9828 3.9828 4.0378 4.0378 4.1022 4.1022 6.2436 6.2436 6.3887 6.3887 12.8009 12.8009 12.9559 12.9559 14.3669 14.3669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5201 0.5201 0.0186 0.0186 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4997-0.5578 ( 8015 PWs) bands (ev): -69.7552 -69.7552 -69.0965 -69.0965 -41.1304 -41.1304 -40.1493 -40.1493 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5508 -19.5508 -19.3666 -19.3666 -19.1381 -19.1381 -19.1128 -19.1128 -19.0762 -19.0762 -19.0177 -19.0177 -3.3148 -3.3148 -2.6084 -2.6084 -2.4017 -2.4017 -2.0042 -2.0042 -1.5883 -1.5883 -1.5406 -1.5406 -1.4819 -1.4819 -1.2717 -1.2717 -1.0681 -1.0681 -0.5730 -0.5730 -0.3920 -0.3920 -0.1467 -0.1467 0.0136 0.0136 0.1721 0.1721 0.2537 0.2537 0.3559 0.3559 0.4446 0.4446 0.6290 0.6290 3.9542 3.9542 4.0601 4.0601 4.1286 4.1286 6.1792 6.1792 6.4124 6.4124 13.0934 13.0934 13.4472 13.4472 13.8294 13.8294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8983 0.8983 0.0037 0.0037 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 = 0.1667-0.4997-0.3474 ( 8025 PWs) bands (ev): -69.7552 -69.7552 -69.0969 -69.0969 -41.1304 -41.1304 -40.1494 -40.1494 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5950 -19.5950 -19.3240 -19.3240 -19.1387 -19.1387 -19.1276 -19.1276 -19.0489 -19.0489 -19.0256 -19.0256 -3.3249 -3.3249 -2.5431 -2.5431 -2.4802 -2.4802 -2.0402 -2.0402 -1.7404 -1.7404 -1.4963 -1.4963 -1.3636 -1.3636 -1.2454 -1.2454 -1.1200 -1.1200 -0.6572 -0.6572 -0.4334 -0.4334 -0.1224 -0.1224 0.0752 0.0752 0.2284 0.2284 0.3461 0.3461 0.3727 0.3727 0.4066 0.4066 0.6717 0.6717 3.9259 3.9259 4.0514 4.0514 4.1308 4.1308 6.1913 6.1913 6.4202 6.4202 12.3450 12.3450 13.7438 13.7438 14.1463 14.1463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.0069 0.0069 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 = 0.1667-0.4997-0.1371 ( 8011 PWs) bands (ev): -69.7552 -69.7552 -69.0962 -69.0962 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6252 -19.6252 -19.3148 -19.3148 -19.1599 -19.1599 -19.1105 -19.1105 -19.0531 -19.0531 -18.9925 -18.9925 -3.1844 -3.1844 -2.6799 -2.6799 -2.5357 -2.5357 -2.0005 -2.0005 -1.7853 -1.7853 -1.6236 -1.6236 -1.4740 -1.4740 -1.2829 -1.2829 -1.2098 -1.2098 -0.6067 -0.6067 -0.2466 -0.2466 -0.0455 -0.0455 0.1135 0.1135 0.2068 0.2068 0.2943 0.2943 0.4887 0.4887 0.5328 0.5328 0.6652 0.6652 3.9546 3.9546 4.0280 4.0280 4.0861 4.0861 6.2718 6.2718 6.4153 6.4153 11.7092 11.7092 13.9716 13.9716 14.4725 14.4725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8958 0.8958 0.0375 0.0375 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3026-0.0000 ( 8004 PWs) bands (ev): -69.7552 -69.7552 -69.0958 -69.0958 -41.1302 -41.1302 -40.1491 -40.1491 -40.1489 -40.1489 -36.7257 -36.7257 -36.4403 -36.4403 -36.4365 -36.4365 -19.7666 -19.7666 -19.1981 -19.1981 -19.1641 -19.1641 -19.0984 -19.0984 -19.0358 -19.0358 -18.9797 -18.9797 -3.0915 -3.0915 -2.6583 -2.6583 -2.6139 -2.6139 -2.0554 -2.0554 -1.9197 -1.9197 -1.8786 -1.8786 -1.7158 -1.7158 -1.4802 -1.4802 -1.2068 -1.2068 -0.3848 -0.3848 -0.0452 -0.0452 0.0874 0.0874 0.2441 0.2441 0.2701 0.2701 0.4237 0.4237 0.5269 0.5269 0.6622 0.6622 0.7173 0.7173 3.9455 3.9455 3.9758 3.9758 4.0325 4.0325 6.3989 6.3989 6.4129 6.4129 10.5210 10.5210 14.4661 14.4661 15.1518 15.1518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9439 0.9439 0.6445 0.6445 0.0273 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3026 0.2104 ( 8025 PWs) bands (ev): -69.7552 -69.7552 -69.0968 -69.0968 -41.1304 -41.1304 -40.1493 -40.1493 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.7278 -19.7278 -19.2308 -19.2308 -19.1550 -19.1550 -19.1097 -19.1097 -19.0345 -19.0345 -18.9892 -18.9892 -3.1255 -3.1255 -2.7047 -2.7047 -2.5385 -2.5385 -2.0757 -2.0757 -1.9368 -1.9368 -1.7199 -1.7199 -1.6599 -1.6599 -1.3846 -1.3846 -1.1678 -1.1678 -0.4026 -0.4026 -0.3025 -0.3025 0.0832 0.0832 0.2435 0.2435 0.3073 0.3073 0.3568 0.3568 0.5029 0.5029 0.6053 0.6053 0.7133 0.7133 3.9256 3.9256 4.0080 4.0080 4.0533 4.0533 6.3423 6.3423 6.4189 6.4189 10.8514 10.8514 14.2473 14.2473 15.3494 15.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9864 0.9864 0.1454 0.1454 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3026 0.4207 ( 8011 PWs) bands (ev): -69.7552 -69.7552 -69.0962 -69.0962 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6252 -19.6252 -19.3147 -19.3147 -19.1600 -19.1600 -19.1105 -19.1105 -19.0531 -19.0531 -18.9925 -18.9925 -3.1844 -3.1844 -2.6799 -2.6799 -2.5357 -2.5357 -2.0005 -2.0005 -1.7853 -1.7853 -1.6236 -1.6236 -1.4740 -1.4740 -1.2829 -1.2829 -1.2098 -1.2098 -0.6067 -0.6067 -0.2466 -0.2466 -0.0455 -0.0455 0.1134 0.1134 0.2068 0.2068 0.2943 0.2943 0.4887 0.4887 0.5328 0.5328 0.6652 0.6652 3.9546 3.9546 4.0280 4.0280 4.0861 4.0861 6.2718 6.2718 6.4152 6.4152 11.7092 11.7092 13.9716 13.9716 14.4725 14.4725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8957 0.8957 0.0375 0.0375 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3026-0.6311 ( 8012 PWs) bands (ev): -69.7552 -69.7552 -69.0963 -69.0963 -41.1303 -41.1303 -40.1493 -40.1493 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5390 -19.5390 -19.3870 -19.3870 -19.1685 -19.1685 -19.1060 -19.1060 -19.0726 -19.0726 -18.9874 -18.9874 -3.1943 -3.1943 -2.6956 -2.6956 -2.4908 -2.4908 -1.9111 -1.9111 -1.7721 -1.7721 -1.5561 -1.5561 -1.5137 -1.5137 -1.2351 -1.2351 -1.1998 -1.1998 -0.5424 -0.5424 -0.2513 -0.2513 -0.1072 -0.1072 -0.0726 -0.0726 0.1965 0.1965 0.3059 0.3059 0.4386 0.4386 0.5532 0.5532 0.5936 0.5936 3.9831 3.9831 4.0181 4.0181 4.1043 4.1043 6.2345 6.2345 6.4124 6.4124 12.8663 12.8663 12.9554 12.9554 14.2249 14.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5146 0.5146 0.0748 0.0748 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 = 0.1667-0.3026-0.4207 ( 8011 PWs) bands (ev): -69.7552 -69.7552 -69.0962 -69.0962 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6280 -19.6280 -19.3050 -19.3050 -19.1663 -19.1663 -19.1042 -19.1042 -19.0655 -19.0655 -18.9871 -18.9871 -3.1710 -3.1710 -2.6332 -2.6332 -2.5872 -2.5872 -2.0503 -2.0503 -1.7780 -1.7780 -1.6154 -1.6154 -1.4635 -1.4635 -1.3597 -1.3597 -1.0973 -1.0973 -0.5740 -0.5740 -0.2855 -0.2855 -0.1499 -0.1499 0.1698 0.1698 0.2441 0.2441 0.3463 0.3463 0.4681 0.4681 0.4941 0.4941 0.6710 0.6710 3.9452 3.9452 4.0274 4.0274 4.0951 4.0951 6.2632 6.2632 6.4180 6.4180 11.7434 11.7434 13.9773 13.9773 14.3813 14.3813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9450 0.9450 0.0392 0.0392 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 = 0.1667-0.3026-0.2104 ( 8025 PWs) bands (ev): -69.7552 -69.7552 -69.0968 -69.0968 -41.1304 -41.1304 -40.1493 -40.1493 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.7278 -19.7278 -19.2308 -19.2308 -19.1550 -19.1550 -19.1096 -19.1096 -19.0344 -19.0344 -18.9893 -18.9893 -3.1255 -3.1255 -2.7048 -2.7048 -2.5385 -2.5385 -2.0757 -2.0757 -1.9368 -1.9368 -1.7199 -1.7199 -1.6599 -1.6599 -1.3846 -1.3846 -1.1679 -1.1679 -0.4026 -0.4026 -0.3025 -0.3025 0.0832 0.0832 0.2435 0.2435 0.3073 0.3073 0.3568 0.3568 0.5029 0.5029 0.6053 0.6053 0.7133 0.7133 3.9256 3.9256 4.0080 4.0080 4.0533 4.0533 6.3423 6.3423 6.4189 6.4189 10.8514 10.8514 14.2473 14.2473 15.3494 15.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9864 0.9864 0.1453 0.1453 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2107-0.1465 ( 8004 PWs) bands (ev): -69.7552 -69.7552 -69.0957 -69.0957 -41.1302 -41.1302 -40.1491 -40.1491 -40.1489 -40.1489 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.7083 -19.7083 -19.2311 -19.2311 -19.1790 -19.1790 -19.1485 -19.1485 -19.0101 -19.0101 -18.9711 -18.9711 -2.9656 -2.9656 -2.7049 -2.7049 -2.5983 -2.5983 -2.2943 -2.2943 -1.8251 -1.8251 -1.7474 -1.7474 -1.6486 -1.6486 -1.3318 -1.3318 -1.1569 -1.1569 -0.4449 -0.4449 -0.2807 -0.2807 -0.1869 -0.1869 0.3360 0.3360 0.3919 0.3919 0.4358 0.4358 0.5096 0.5096 0.6159 0.6159 0.6872 0.6872 3.9362 3.9362 3.9843 3.9843 4.0640 4.0640 6.3660 6.3660 6.4259 6.4259 10.9335 10.9335 13.7280 13.7280 15.5072 15.5072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9707 0.9707 0.4910 0.4910 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2107 0.0638 ( 8030 PWs) bands (ev): -69.7552 -69.7552 -69.0971 -69.0971 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.7311 -19.7311 -19.2158 -19.2158 -19.1563 -19.1563 -19.1266 -19.1266 -19.0164 -19.0164 -19.0013 -19.0013 -3.0910 -3.0910 -2.7393 -2.7393 -2.5022 -2.5022 -2.1111 -2.1111 -1.9420 -1.9420 -1.6668 -1.6668 -1.6235 -1.6235 -1.4112 -1.4112 -1.2121 -1.2121 -0.3510 -0.3510 -0.2780 -0.2780 -0.0410 -0.0410 0.2346 0.2346 0.3002 0.3002 0.4057 0.4057 0.4970 0.4970 0.6053 0.6053 0.6967 0.6967 3.9351 3.9351 3.9882 3.9882 4.0741 4.0741 6.3062 6.3062 6.4431 6.4431 10.8387 10.8387 14.2899 14.2899 15.2187 15.2187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9731 0.9731 0.4201 0.4201 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2107 0.2742 ( 8023 PWs) bands (ev): -69.7552 -69.7552 -69.0968 -69.0968 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.6850 -19.6850 -19.2654 -19.2654 -19.1161 -19.1161 -19.0845 -19.0845 -19.0611 -19.0611 -19.0410 -19.0410 -3.2936 -3.2936 -2.5795 -2.5795 -2.4659 -2.4659 -2.0419 -2.0419 -1.8085 -1.8085 -1.7054 -1.7054 -1.4688 -1.4688 -1.2738 -1.2738 -1.1638 -1.1638 -0.4811 -0.4811 -0.2838 -0.2838 -0.1810 -0.1810 0.0308 0.0308 0.3159 0.3159 0.3922 0.3922 0.4601 0.4601 0.5115 0.5115 0.6823 0.6823 3.9131 3.9131 4.0355 4.0355 4.1128 4.1128 6.2140 6.2140 6.4506 6.4506 11.3312 11.3312 14.6615 14.6615 14.8367 14.8367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.0219 0.0219 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 = 0.3333-0.2107-0.7776 ( 8025 PWs) bands (ev): -69.7552 -69.7552 -69.0969 -69.0969 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5935 -19.5935 -19.3306 -19.3306 -19.1353 -19.1353 -19.1172 -19.1172 -19.0578 -19.0578 -19.0254 -19.0254 -3.3312 -3.3312 -2.5465 -2.5465 -2.4666 -2.4666 -2.0269 -2.0269 -1.6897 -1.6897 -1.4888 -1.4888 -1.4412 -1.4412 -1.2538 -1.2538 -1.1440 -1.1440 -0.7039 -0.7039 -0.2086 -0.2086 -0.1692 -0.1692 -0.0736 -0.0736 0.1820 0.1820 0.3479 0.3479 0.4281 0.4281 0.4665 0.4665 0.6556 0.6556 3.9341 3.9341 4.0496 4.0496 4.1249 4.1249 6.1777 6.1777 6.4364 6.4364 12.2632 12.2632 13.9767 13.9767 14.0552 14.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9748 0.9748 0.0079 0.0079 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 = 0.3333-0.2107-0.5672 ( 8022 PWs) bands (ev): -69.7552 -69.7552 -69.0967 -69.0967 -41.1304 -41.1304 -40.1493 -40.1493 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5390 -19.5390 -19.3872 -19.3872 -19.1668 -19.1668 -19.1101 -19.1101 -19.0698 -19.0698 -18.9877 -18.9877 -3.1979 -3.1979 -2.6547 -2.6547 -2.5409 -2.5409 -1.8448 -1.8448 -1.7854 -1.7854 -1.6427 -1.6427 -1.4413 -1.4413 -1.3127 -1.3127 -1.1828 -1.1828 -0.3852 -0.3852 -0.3039 -0.3039 -0.1591 -0.1591 -0.0118 -0.0118 0.0087 0.0087 0.4232 0.4232 0.4478 0.4478 0.5264 0.5264 0.6030 0.6030 3.9689 3.9689 4.0319 4.0319 4.0998 4.0998 6.2343 6.2343 6.4123 6.4123 12.7114 12.7114 13.3229 13.3229 13.7209 13.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7496 0.7496 0.0284 0.0284 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2107-0.3569 ( 8006 PWs) bands (ev): -69.7552 -69.7552 -69.0959 -69.0959 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6245 -19.6245 -19.3204 -19.3204 -19.1850 -19.1850 -19.1049 -19.1049 -19.0536 -19.0536 -18.9663 -18.9663 -3.0015 -3.0015 -2.7370 -2.7370 -2.6272 -2.6272 -2.0948 -2.0948 -1.8832 -1.8832 -1.6419 -1.6419 -1.4449 -1.4449 -1.2636 -1.2636 -1.2096 -1.2096 -0.6368 -0.6368 -0.1879 -0.1879 -0.1588 -0.1588 0.1604 0.1604 0.2170 0.2170 0.4489 0.4489 0.5166 0.5166 0.5726 0.5726 0.6458 0.6458 3.9521 3.9521 4.0147 4.0147 4.0730 4.0730 6.3343 6.3343 6.3994 6.3994 11.6152 11.6152 13.4348 13.4348 14.7519 14.7519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9114 0.9114 0.0941 0.0941 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 = 0.3333-0.0136-0.2198 ( 8030 PWs) bands (ev): -69.7552 -69.7552 -69.0971 -69.0971 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.7289 -19.7289 -19.2482 -19.2482 -19.1294 -19.1294 -19.1055 -19.1055 -19.0347 -19.0347 -19.0007 -19.0007 -3.1352 -3.1352 -2.6591 -2.6591 -2.5344 -2.5344 -2.0252 -2.0252 -1.9454 -1.9454 -1.7572 -1.7572 -1.6806 -1.6806 -1.3645 -1.3645 -1.2074 -1.2074 -0.4312 -0.4312 -0.1410 -0.1410 0.0066 0.0066 0.1718 0.1718 0.2544 0.2544 0.3942 0.3942 0.5187 0.5187 0.6302 0.6302 0.6724 0.6724 3.9393 3.9393 4.0036 4.0036 4.0570 4.0570 6.3219 6.3219 6.4361 6.4361 10.8074 10.8074 14.3422 14.3422 15.2764 15.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9635 0.9635 0.1902 0.1902 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0136-0.0094 ( 8029 PWs) bands (ev): -69.7552 -69.7552 -69.0972 -69.0972 -41.1304 -41.1304 -40.1493 -40.1493 -40.1491 -40.1491 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.7720 -19.7720 -19.1976 -19.1976 -19.1623 -19.1623 -19.0801 -19.0801 -19.0430 -19.0430 -18.9885 -18.9885 -3.0380 -3.0380 -2.6783 -2.6783 -2.5809 -2.5809 -2.0445 -2.0445 -1.9135 -1.9135 -1.7382 -1.7382 -1.7200 -1.7200 -1.5006 -1.5006 -1.3785 -1.3785 -0.2441 -0.2441 -0.1119 -0.1119 0.1230 0.1230 0.1876 0.1876 0.2479 0.2479 0.3906 0.3906 0.4752 0.4752 0.6482 0.6482 0.6765 0.6765 3.9521 3.9521 3.9880 3.9880 4.0476 4.0476 6.3734 6.3734 6.4172 6.4172 10.4608 10.4608 14.2772 14.2772 15.1344 15.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9118 0.9118 0.4249 0.4249 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 = 0.3333-0.0136 0.2009 ( 8010 PWs) bands (ev): -69.7552 -69.7552 -69.0964 -69.0964 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7257 -36.7257 -36.4403 -36.4403 -36.4366 -36.4366 -19.7356 -19.7356 -19.2331 -19.2331 -19.1377 -19.1377 -19.1077 -19.1077 -19.0262 -19.0262 -19.0082 -19.0082 -3.0790 -3.0790 -2.6640 -2.6640 -2.5419 -2.5419 -1.9957 -1.9957 -1.8287 -1.8287 -1.7942 -1.7942 -1.5539 -1.5539 -1.4715 -1.4715 -1.3417 -1.3417 -0.3078 -0.3078 -0.1379 -0.1379 -0.0557 -0.0557 0.1495 0.1495 0.2206 0.2206 0.3678 0.3678 0.4674 0.4674 0.6058 0.6058 0.6513 0.6513 3.9507 3.9507 4.0253 4.0253 4.0709 4.0709 6.3140 6.3140 6.4323 6.4323 10.7618 10.7618 13.9669 13.9669 15.5789 15.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9198 0.9198 0.0454 0.0454 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0136-0.8508 ( 8028 PWs) bands (ev): -69.7552 -69.7552 -69.0971 -69.0971 -41.1304 -41.1304 -40.1494 -40.1494 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6329 -19.6329 -19.3167 -19.3167 -19.1537 -19.1537 -19.0845 -19.0845 -19.0623 -19.0623 -19.0070 -19.0070 -3.1626 -3.1626 -2.6391 -2.6391 -2.5390 -2.5390 -1.9334 -1.9334 -1.7451 -1.7451 -1.6241 -1.6241 -1.4974 -1.4974 -1.3553 -1.3553 -1.1779 -1.1779 -0.5814 -0.5814 -0.1836 -0.1836 -0.1369 -0.1369 0.0428 0.0428 0.2155 0.2155 0.2745 0.2745 0.4509 0.4509 0.5311 0.5311 0.6053 0.6053 3.9712 3.9712 4.0455 4.0455 4.0924 4.0924 6.2554 6.2554 6.4051 6.4051 11.6157 11.6157 13.9211 13.9211 14.5381 14.5381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7168 0.7168 0.0106 0.0106 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 = 0.3333-0.0136-0.6405 ( 8023 PWs) bands (ev): -69.7552 -69.7552 -69.0968 -69.0968 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5418 -19.5418 -19.3860 -19.3860 -19.1594 -19.1594 -19.1359 -19.1359 -19.0289 -19.0289 -19.0090 -19.0090 -3.1787 -3.1787 -2.7363 -2.7363 -2.4915 -2.4915 -1.7769 -1.7769 -1.7376 -1.7376 -1.6237 -1.6237 -1.4778 -1.4778 -1.3194 -1.3194 -1.1749 -1.1749 -0.5299 -0.5299 -0.3327 -0.3327 -0.1123 -0.1123 0.0254 0.0254 0.1675 0.1675 0.2805 0.2805 0.4023 0.4023 0.5312 0.5312 0.5992 0.5992 3.9828 3.9828 4.0378 4.0378 4.1022 4.1022 6.2436 6.2436 6.3887 6.3887 12.8009 12.8009 12.9559 12.9559 14.3669 14.3669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5201 0.5201 0.0186 0.0186 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0136-0.4301 ( 8011 PWs) bands (ev): -69.7552 -69.7552 -69.0962 -69.0962 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6252 -19.6252 -19.3148 -19.3148 -19.1600 -19.1600 -19.1105 -19.1105 -19.0531 -19.0531 -18.9925 -18.9925 -3.1844 -3.1844 -2.6800 -2.6800 -2.5357 -2.5357 -2.0005 -2.0005 -1.7853 -1.7853 -1.6236 -1.6236 -1.4740 -1.4740 -1.2829 -1.2829 -1.2098 -1.2098 -0.6067 -0.6067 -0.2466 -0.2466 -0.0455 -0.0455 0.1134 0.1134 0.2069 0.2069 0.2943 0.2943 0.4887 0.4887 0.5328 0.5328 0.6652 0.6652 3.9546 3.9546 4.0280 4.0280 4.0861 4.0861 6.2718 6.2718 6.4153 6.4153 11.7092 11.7092 13.9716 13.9716 14.4725 14.4725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8957 0.8957 0.0375 0.0375 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1836-0.2930 ( 8023 PWs) bands (ev): -69.7552 -69.7552 -69.0968 -69.0968 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.6850 -19.6850 -19.2654 -19.2654 -19.1161 -19.1161 -19.0846 -19.0846 -19.0611 -19.0611 -19.0410 -19.0410 -3.2936 -3.2936 -2.5796 -2.5796 -2.4658 -2.4658 -2.0419 -2.0419 -1.8084 -1.8084 -1.7054 -1.7054 -1.4688 -1.4688 -1.2738 -1.2738 -1.1638 -1.1638 -0.4811 -0.4811 -0.2839 -0.2839 -0.1811 -0.1811 0.0308 0.0308 0.3159 0.3159 0.3923 0.3923 0.4600 0.4600 0.5115 0.5115 0.6823 0.6823 3.9131 3.9131 4.0355 4.0355 4.1128 4.1128 6.2140 6.2140 6.4506 6.4506 11.3312 11.3312 14.6615 14.6615 14.8367 14.8367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.0219 0.0219 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 = 0.3333 0.1836-0.0827 ( 8010 PWs) bands (ev): -69.7552 -69.7552 -69.0964 -69.0964 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7257 -36.7257 -36.4403 -36.4403 -36.4366 -36.4366 -19.7356 -19.7356 -19.2331 -19.2331 -19.1376 -19.1376 -19.1077 -19.1077 -19.0261 -19.0261 -19.0082 -19.0082 -3.0790 -3.0790 -2.6640 -2.6640 -2.5418 -2.5418 -1.9957 -1.9957 -1.8287 -1.8287 -1.7941 -1.7941 -1.5539 -1.5539 -1.4715 -1.4715 -1.3417 -1.3417 -0.3078 -0.3078 -0.1380 -0.1380 -0.0556 -0.0556 0.1495 0.1495 0.2206 0.2206 0.3678 0.3678 0.4674 0.4674 0.6058 0.6058 0.6513 0.6513 3.9507 3.9507 4.0253 4.0253 4.0708 4.0708 6.3140 6.3140 6.4324 6.4324 10.7618 10.7618 13.9669 13.9669 15.5789 15.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9198 0.9198 0.0454 0.0454 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1836 0.1277 ( 8064 PWs) bands (ev): -69.7552 -69.7552 -69.0990 -69.0990 -41.1307 -41.1307 -40.1496 -40.1496 -40.1494 -40.1494 -36.7258 -36.7258 -36.4404 -36.4404 -36.4367 -36.4367 -19.7202 -19.7202 -19.2204 -19.2204 -19.1624 -19.1624 -19.1618 -19.1618 -18.9971 -18.9971 -18.9882 -18.9882 -2.8292 -2.8292 -2.6871 -2.6871 -2.6815 -2.6815 -2.0646 -2.0646 -1.7173 -1.7173 -1.7140 -1.7140 -1.6962 -1.6962 -1.4150 -1.4150 -1.4088 -1.4088 -0.3479 -0.3479 -0.1318 -0.1318 -0.1305 -0.1305 0.0259 0.0259 0.3634 0.3634 0.4093 0.4093 0.4388 0.4388 0.5971 0.5971 0.6180 0.6180 3.9644 3.9644 4.0215 4.0215 4.0643 4.0643 6.3775 6.3775 6.3777 6.3777 10.8020 10.8020 13.3401 13.3401 15.9165 15.9165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8066 0.8066 0.0592 0.0592 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1836-0.9241 ( 8039 PWs) bands (ev): -69.7552 -69.7552 -69.0979 -69.0979 -41.1305 -41.1305 -40.1494 -40.1494 -40.1493 -40.1493 -36.7258 -36.7258 -36.4404 -36.4404 -36.4367 -36.4367 -19.6411 -19.6411 -19.3099 -19.3099 -19.1735 -19.1735 -19.1168 -19.1168 -19.0304 -19.0304 -18.9851 -18.9851 -2.9247 -2.9247 -2.7313 -2.7313 -2.5975 -2.5975 -1.9872 -1.9872 -1.7319 -1.7319 -1.5664 -1.5664 -1.4850 -1.4850 -1.4432 -1.4432 -1.3116 -1.3116 -0.5178 -0.5178 -0.1899 -0.1899 -0.1128 -0.1128 -0.0066 -0.0066 0.1645 0.1645 0.4024 0.4024 0.4413 0.4413 0.5367 0.5367 0.5724 0.5724 3.9950 3.9950 4.0329 4.0329 4.0853 4.0853 6.3423 6.3423 6.3528 6.3528 11.4649 11.4649 13.1593 13.1593 15.0885 15.0885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3057 0.3057 0.0264 0.0264 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1836-0.7137 ( 8012 PWs) bands (ev): -69.7552 -69.7552 -69.0964 -69.0964 -41.1303 -41.1303 -40.1492 -40.1492 -40.1491 -40.1491 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.5506 -19.5506 -19.3832 -19.3832 -19.1645 -19.1645 -19.0979 -19.0979 -19.0621 -19.0621 -19.0032 -19.0032 -3.1734 -3.1734 -2.6651 -2.6651 -2.4983 -2.4983 -1.8270 -1.8270 -1.7736 -1.7736 -1.5875 -1.5875 -1.4492 -1.4492 -1.2807 -1.2807 -1.1954 -1.1954 -0.4103 -0.4103 -0.2689 -0.2689 -0.1523 -0.1523 -0.0667 -0.0667 -0.0236 -0.0236 0.3630 0.3630 0.4119 0.4119 0.4618 0.4618 0.5962 0.5962 3.9736 3.9736 4.0656 4.0656 4.1142 4.1142 6.2499 6.2499 6.3707 6.3707 12.5545 12.5545 13.3325 13.3325 13.7929 13.7929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6796 0.6796 0.0025 0.0025 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 = 0.3333 0.1836-0.5034 ( 8025 PWs) bands (ev): -69.7552 -69.7552 -69.0969 -69.0969 -41.1304 -41.1304 -40.1494 -40.1494 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5950 -19.5950 -19.3240 -19.3240 -19.1386 -19.1386 -19.1277 -19.1277 -19.0490 -19.0490 -19.0255 -19.0255 -3.3249 -3.3249 -2.5431 -2.5431 -2.4802 -2.4802 -2.0402 -2.0402 -1.7403 -1.7403 -1.4963 -1.4963 -1.3636 -1.3636 -1.2454 -1.2454 -1.1200 -1.1200 -0.6572 -0.6572 -0.4334 -0.4334 -0.1224 -0.1224 0.0752 0.0752 0.2283 0.2283 0.3462 0.3462 0.3727 0.3727 0.4066 0.4066 0.6717 0.6717 3.9260 3.9260 4.0514 4.0514 4.1308 4.1308 6.1913 6.1913 6.4202 6.4202 12.3450 12.3450 13.7438 13.7438 14.1463 14.1463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.0069 0.0069 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 = 0.3333-0.8023 0.0733 ( 8025 PWs) bands (ev): -69.7552 -69.7552 -69.0969 -69.0969 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5974 -19.5974 -19.3182 -19.3182 -19.1438 -19.1438 -19.1167 -19.1167 -19.0676 -19.0676 -19.0161 -19.0161 -3.3219 -3.3219 -2.5209 -2.5209 -2.4766 -2.4766 -2.0426 -2.0426 -1.7917 -1.7917 -1.5320 -1.5320 -1.3819 -1.3819 -1.1961 -1.1961 -1.1021 -1.1021 -0.5309 -0.5309 -0.4970 -0.4970 -0.2455 -0.2455 0.1187 0.1187 0.1964 0.1964 0.3667 0.3667 0.3889 0.3889 0.4482 0.4482 0.6586 0.6586 3.9343 3.9343 4.0290 4.0290 4.1435 4.1435 6.1716 6.1716 6.4379 6.4379 12.3221 12.3221 13.9140 13.9140 14.0166 14.0166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.9745 0.0351 0.0351 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 = 0.3333-0.8023 0.2836 ( 8028 PWs) bands (ev): -69.7552 -69.7552 -69.0971 -69.0971 -41.1304 -41.1304 -40.1494 -40.1494 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6360 -19.6360 -19.3041 -19.3041 -19.1622 -19.1622 -19.0886 -19.0886 -19.0644 -19.0644 -19.0018 -19.0018 -3.1479 -3.1479 -2.5917 -2.5917 -2.5788 -2.5788 -1.9780 -1.9780 -1.8668 -1.8668 -1.5387 -1.5387 -1.4490 -1.4490 -1.2958 -1.2958 -1.2307 -1.2307 -0.4972 -0.4972 -0.2727 -0.2727 -0.1647 -0.1647 0.0624 0.0624 0.2216 0.2216 0.2853 0.2853 0.4571 0.4571 0.5051 0.5051 0.6274 0.6274 3.9659 3.9659 4.0218 4.0218 4.1178 4.1178 6.2458 6.2458 6.4110 6.4110 11.6492 11.6492 13.9212 13.9212 14.4844 14.4844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7893 0.7893 0.0580 0.0580 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 = 0.3333-0.8023 0.4940 ( 8039 PWs) bands (ev): -69.7552 -69.7552 -69.0979 -69.0979 -41.1305 -41.1305 -40.1494 -40.1494 -40.1493 -40.1493 -36.7258 -36.7258 -36.4404 -36.4404 -36.4367 -36.4367 -19.6411 -19.6411 -19.3099 -19.3099 -19.1735 -19.1735 -19.1167 -19.1167 -19.0303 -19.0303 -18.9851 -18.9851 -2.9247 -2.9247 -2.7314 -2.7314 -2.5975 -2.5975 -1.9872 -1.9872 -1.7319 -1.7319 -1.5664 -1.5664 -1.4850 -1.4850 -1.4433 -1.4433 -1.3116 -1.3116 -0.5178 -0.5178 -0.1899 -0.1899 -0.1128 -0.1128 -0.0066 -0.0066 0.1646 0.1646 0.4024 0.4024 0.4413 0.4413 0.5367 0.5367 0.5724 0.5724 3.9950 3.9950 4.0329 4.0329 4.0853 4.0853 6.3423 6.3423 6.3528 6.3528 11.4649 11.4649 13.1593 13.1593 15.0885 15.0885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3057 0.3057 0.0264 0.0264 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8023-0.5578 ( 8033 PWs) bands (ev): -69.7552 -69.7552 -69.0976 -69.0976 -41.1305 -41.1305 -40.1493 -40.1493 -40.1493 -40.1493 -36.7258 -36.7258 -36.4404 -36.4404 -36.4367 -36.4367 -19.6072 -19.6072 -19.3409 -19.3409 -19.1606 -19.1606 -19.1404 -19.1404 -19.0112 -19.0112 -18.9988 -18.9988 -3.0069 -3.0069 -2.6744 -2.6744 -2.5221 -2.5221 -2.0059 -2.0059 -1.7309 -1.7309 -1.5036 -1.5036 -1.4528 -1.4528 -1.3655 -1.3655 -1.3081 -1.3081 -0.5991 -0.5991 -0.3061 -0.3061 -0.1465 -0.1465 0.0319 0.0319 0.1691 0.1691 0.3866 0.3866 0.4389 0.4389 0.5015 0.5015 0.5534 0.5534 3.9923 3.9923 4.0504 4.0504 4.0964 4.0964 6.2930 6.2930 6.3802 6.3802 11.8630 11.8630 12.7361 12.7361 15.3441 15.3441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3495 0.3495 0.0075 0.0075 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 = 0.3333-0.8023-0.3474 ( 8010 PWs) bands (ev): -69.7552 -69.7552 -69.0964 -69.0964 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.5544 -19.5544 -19.3819 -19.3819 -19.1596 -19.1596 -19.0990 -19.0990 -19.0604 -19.0604 -19.0065 -19.0065 -3.1663 -3.1663 -2.6841 -2.6841 -2.4461 -2.4461 -1.8218 -1.8218 -1.7636 -1.7636 -1.5771 -1.5771 -1.4875 -1.4875 -1.2999 -1.2999 -1.1465 -1.1465 -0.4864 -0.4864 -0.2616 -0.2616 -0.1573 -0.1573 -0.0560 -0.0560 0.0396 0.0396 0.2815 0.2815 0.4056 0.4056 0.5203 0.5203 0.5425 0.5425 4.0017 4.0017 4.0434 4.0434 4.1205 4.1205 6.2407 6.2407 6.3791 6.3791 12.6348 12.6348 12.8901 12.8901 14.5352 14.5352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2126 0.2126 0.0124 0.0124 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 = 0.3333-0.8023-0.1371 ( 8015 PWs) bands (ev): -69.7552 -69.7552 -69.0965 -69.0965 -41.1304 -41.1304 -40.1493 -40.1493 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5508 -19.5508 -19.3666 -19.3666 -19.1380 -19.1380 -19.1129 -19.1129 -19.0762 -19.0762 -19.0177 -19.0177 -3.3149 -3.3149 -2.6084 -2.6084 -2.4017 -2.4017 -2.0042 -2.0042 -1.5882 -1.5882 -1.5405 -1.5405 -1.4819 -1.4819 -1.2717 -1.2717 -1.0681 -1.0681 -0.5730 -0.5730 -0.3920 -0.3920 -0.1467 -0.1467 0.0136 0.0136 0.1721 0.1721 0.2538 0.2538 0.3559 0.3559 0.4446 0.4446 0.6290 0.6290 3.9542 3.9542 4.0601 4.0601 4.1286 4.1286 6.1792 6.1792 6.4124 6.4124 13.0934 13.0934 13.4472 13.4472 13.8294 13.8294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8982 0.8982 0.0037 0.0037 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 = 0.3333-0.6051 0.0000 ( 8022 PWs) bands (ev): -69.7552 -69.7552 -69.0967 -69.0967 -41.1304 -41.1304 -40.1493 -40.1493 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5390 -19.5390 -19.3872 -19.3872 -19.1667 -19.1667 -19.1102 -19.1102 -19.0698 -19.0698 -18.9877 -18.9877 -3.1980 -3.1980 -2.6547 -2.6547 -2.5409 -2.5409 -1.8448 -1.8448 -1.7854 -1.7854 -1.6427 -1.6427 -1.4413 -1.4413 -1.3127 -1.3127 -1.1828 -1.1828 -0.3852 -0.3852 -0.3040 -0.3040 -0.1591 -0.1591 -0.0118 -0.0118 0.0087 0.0087 0.4232 0.4232 0.4478 0.4478 0.5264 0.5264 0.6031 0.6031 3.9689 3.9689 4.0319 4.0319 4.0998 4.0998 6.2343 6.2343 6.4123 6.4123 12.7114 12.7114 13.3229 13.3229 13.7209 13.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7495 0.7495 0.0284 0.0284 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6051 0.2104 ( 8023 PWs) bands (ev): -69.7552 -69.7552 -69.0968 -69.0968 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5442 -19.5442 -19.3857 -19.3857 -19.1566 -19.1566 -19.1144 -19.1144 -19.0665 -19.0665 -18.9935 -18.9935 -3.1867 -3.1867 -2.6444 -2.6444 -2.5123 -2.5123 -1.9341 -1.9341 -1.7921 -1.7921 -1.7084 -1.7084 -1.2902 -1.2902 -1.2599 -1.2599 -1.1563 -1.1563 -0.4514 -0.4514 -0.3719 -0.3719 -0.2055 -0.2055 -0.0075 -0.0075 0.2263 0.2263 0.2777 0.2777 0.4089 0.4089 0.5200 0.5200 0.6042 0.6042 3.9606 3.9606 4.0405 4.0405 4.1146 4.1146 6.2471 6.2471 6.3880 6.3880 12.8496 12.8496 12.9675 12.9675 14.3369 14.3369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8466 0.8466 0.0153 0.0153 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 = 0.3333-0.6051 0.4207 ( 8012 PWs) bands (ev): -69.7552 -69.7552 -69.0964 -69.0964 -41.1303 -41.1303 -40.1492 -40.1492 -40.1491 -40.1491 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.5506 -19.5506 -19.3831 -19.3831 -19.1645 -19.1645 -19.0978 -19.0978 -19.0621 -19.0621 -19.0033 -19.0033 -3.1734 -3.1734 -2.6651 -2.6651 -2.4983 -2.4983 -1.8270 -1.8270 -1.7736 -1.7736 -1.5875 -1.5875 -1.4491 -1.4491 -1.2807 -1.2807 -1.1954 -1.1954 -0.4103 -0.4103 -0.2689 -0.2689 -0.1522 -0.1522 -0.0666 -0.0666 -0.0236 -0.0236 0.3630 0.3630 0.4119 0.4119 0.4618 0.4618 0.5962 0.5962 3.9736 3.9736 4.0656 4.0656 4.1142 4.1142 6.2499 6.2499 6.3707 6.3707 12.5545 12.5545 13.3325 13.3325 13.7929 13.7929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6797 0.6797 0.0025 0.0025 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 = 0.3333-0.6051-0.6311 ( 8010 PWs) bands (ev): -69.7552 -69.7552 -69.0964 -69.0964 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.5544 -19.5544 -19.3819 -19.3819 -19.1597 -19.1597 -19.0989 -19.0989 -19.0603 -19.0603 -19.0066 -19.0066 -3.1663 -3.1663 -2.6842 -2.6842 -2.4461 -2.4461 -1.8218 -1.8218 -1.7637 -1.7637 -1.5771 -1.5771 -1.4875 -1.4875 -1.2999 -1.2999 -1.1465 -1.1465 -0.4864 -0.4864 -0.2616 -0.2616 -0.1573 -0.1573 -0.0560 -0.0560 0.0396 0.0396 0.2814 0.2814 0.4056 0.4056 0.5203 0.5203 0.5425 0.5425 4.0017 4.0017 4.0434 4.0434 4.1205 4.1205 6.2407 6.2407 6.3791 6.3791 12.6348 12.6348 12.8901 12.8901 14.5352 14.5352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2128 0.2128 0.0124 0.0124 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 = 0.3333-0.6051-0.4207 ( 8012 PWs) bands (ev): -69.7552 -69.7552 -69.0964 -69.0964 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.5506 -19.5506 -19.3832 -19.3832 -19.1645 -19.1645 -19.0979 -19.0979 -19.0621 -19.0621 -19.0033 -19.0033 -3.1734 -3.1734 -2.6651 -2.6651 -2.4984 -2.4984 -1.8270 -1.8270 -1.7736 -1.7736 -1.5875 -1.5875 -1.4492 -1.4492 -1.2807 -1.2807 -1.1954 -1.1954 -0.4103 -0.4103 -0.2690 -0.2690 -0.1522 -0.1522 -0.0667 -0.0667 -0.0235 -0.0235 0.3630 0.3630 0.4119 0.4119 0.4618 0.4618 0.5962 0.5962 3.9736 3.9736 4.0656 4.0656 4.1142 4.1142 6.2499 6.2499 6.3707 6.3707 12.5545 12.5545 13.3325 13.3325 13.7929 13.7929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6798 0.6798 0.0025 0.0025 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 = 0.3333-0.6051-0.2104 ( 8023 PWs) bands (ev): -69.7552 -69.7552 -69.0968 -69.0968 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5418 -19.5418 -19.3860 -19.3860 -19.1594 -19.1594 -19.1359 -19.1359 -19.0289 -19.0289 -19.0090 -19.0090 -3.1787 -3.1787 -2.7363 -2.7363 -2.4916 -2.4916 -1.7769 -1.7769 -1.7376 -1.7376 -1.6237 -1.6237 -1.4778 -1.4778 -1.3193 -1.3193 -1.1749 -1.1749 -0.5299 -0.5299 -0.3327 -0.3327 -0.1123 -0.1123 0.0254 0.0254 0.1675 0.1675 0.2805 0.2805 0.4023 0.4023 0.5312 0.5312 0.5993 0.5993 3.9828 3.9828 4.0378 4.0378 4.1022 4.1022 6.2436 6.2436 6.3887 6.3887 12.8009 12.8009 12.9559 12.9559 14.3668 14.3668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5201 0.5201 0.0186 0.0186 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4079-0.0733 ( 8006 PWs) bands (ev): -69.7552 -69.7552 -69.0959 -69.0959 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6264 -19.6264 -19.3087 -19.3087 -19.1732 -19.1732 -19.1524 -19.1524 -19.0201 -19.0201 -18.9740 -18.9740 -2.9547 -2.9547 -2.7779 -2.7779 -2.6881 -2.6881 -2.0555 -2.0555 -1.7033 -1.7033 -1.6561 -1.6561 -1.5961 -1.5961 -1.3583 -1.3583 -1.1233 -1.1233 -0.5290 -0.5290 -0.3597 -0.3597 -0.1567 -0.1567 0.1984 0.1984 0.2667 0.2667 0.4466 0.4466 0.5108 0.5108 0.5498 0.5498 0.6610 0.6610 3.9549 3.9549 4.0103 4.0103 4.0753 4.0753 6.3261 6.3261 6.4040 6.4040 11.6396 11.6396 13.3593 13.3593 14.8854 14.8854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8934 0.8934 0.1256 0.1256 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4079 0.1371 ( 8011 PWs) bands (ev): -69.7552 -69.7552 -69.0962 -69.0962 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6280 -19.6280 -19.3050 -19.3050 -19.1663 -19.1663 -19.1042 -19.1042 -19.0655 -19.0655 -18.9871 -18.9871 -3.1710 -3.1710 -2.6331 -2.6331 -2.5872 -2.5872 -2.0503 -2.0503 -1.7780 -1.7780 -1.6155 -1.6155 -1.4635 -1.4635 -1.3597 -1.3597 -1.0973 -1.0973 -0.5740 -0.5740 -0.2856 -0.2856 -0.1498 -0.1498 0.1698 0.1698 0.2441 0.2441 0.3463 0.3463 0.4682 0.4682 0.4941 0.4941 0.6710 0.6710 3.9452 3.9452 4.0274 4.0274 4.0951 4.0951 6.2632 6.2632 6.4180 6.4180 11.7434 11.7434 13.9773 13.9773 14.3813 14.3813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9449 0.9449 0.0392 0.0392 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 = 0.3333-0.4079 0.3474 ( 8025 PWs) bands (ev): -69.7552 -69.7552 -69.0969 -69.0969 -41.1304 -41.1304 -40.1494 -40.1494 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5950 -19.5950 -19.3239 -19.3239 -19.1387 -19.1387 -19.1276 -19.1276 -19.0490 -19.0490 -19.0256 -19.0256 -3.3249 -3.3249 -2.5431 -2.5431 -2.4802 -2.4802 -2.0402 -2.0402 -1.7404 -1.7404 -1.4963 -1.4963 -1.3636 -1.3636 -1.2454 -1.2454 -1.1200 -1.1200 -0.6572 -0.6572 -0.4334 -0.4334 -0.1223 -0.1223 0.0752 0.0752 0.2283 0.2283 0.3461 0.3461 0.3727 0.3727 0.4066 0.4066 0.6717 0.6717 3.9260 3.9260 4.0514 4.0514 4.1308 4.1308 6.1913 6.1913 6.4202 6.4202 12.3450 12.3450 13.7438 13.7438 14.1463 14.1463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.0070 0.0070 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 = 0.3333-0.4079-0.7043 ( 8015 PWs) bands (ev): -69.7552 -69.7552 -69.0965 -69.0965 -41.1304 -41.1304 -40.1493 -40.1493 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5515 -19.5515 -19.3644 -19.3644 -19.1438 -19.1438 -19.1127 -19.1127 -19.0708 -19.0708 -19.0189 -19.0189 -3.3136 -3.3136 -2.6172 -2.6172 -2.3987 -2.3987 -1.9568 -1.9568 -1.6900 -1.6900 -1.5484 -1.5484 -1.4303 -1.4303 -1.2729 -1.2729 -1.0496 -1.0496 -0.5353 -0.5353 -0.4175 -0.4175 -0.1543 -0.1543 -0.0051 -0.0051 0.1908 0.1908 0.2289 0.2289 0.3517 0.3517 0.4718 0.4718 0.6244 0.6244 3.9659 3.9659 4.0308 4.0308 4.1430 4.1430 6.1768 6.1768 6.4182 6.4182 13.1060 13.1060 13.4339 13.4339 13.8172 13.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7894 0.7894 0.0308 0.0308 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 = 0.3333-0.4079-0.4940 ( 8023 PWs) bands (ev): -69.7552 -69.7552 -69.0968 -69.0968 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5442 -19.5442 -19.3857 -19.3857 -19.1566 -19.1566 -19.1144 -19.1144 -19.0665 -19.0665 -18.9935 -18.9935 -3.1867 -3.1867 -2.6444 -2.6444 -2.5123 -2.5123 -1.9341 -1.9341 -1.7921 -1.7921 -1.7084 -1.7084 -1.2902 -1.2902 -1.2599 -1.2599 -1.1563 -1.1563 -0.4514 -0.4514 -0.3719 -0.3719 -0.2055 -0.2055 -0.0076 -0.0076 0.2263 0.2263 0.2777 0.2777 0.4089 0.4089 0.5200 0.5200 0.6042 0.6042 3.9606 3.9606 4.0405 4.0405 4.1146 4.1146 6.2471 6.2471 6.3880 6.3880 12.8496 12.8496 12.9675 12.9675 14.3369 14.3369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8467 0.8467 0.0153 0.0153 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 = 0.3333-0.4079-0.2836 ( 8012 PWs) bands (ev): -69.7552 -69.7552 -69.0962 -69.0962 -41.1303 -41.1303 -40.1491 -40.1491 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5889 -19.5889 -19.3473 -19.3473 -19.1765 -19.1765 -19.1450 -19.1450 -19.0198 -19.0198 -18.9797 -18.9797 -3.0361 -3.0361 -2.7021 -2.7021 -2.6253 -2.6253 -2.1032 -2.1032 -1.8498 -1.8498 -1.5205 -1.5205 -1.3711 -1.3711 -1.2618 -1.2618 -1.2071 -1.2071 -0.7023 -0.7023 -0.3738 -0.3738 -0.1740 -0.1740 0.2402 0.2402 0.3106 0.3106 0.3996 0.3996 0.4364 0.4364 0.4958 0.4958 0.6640 0.6640 3.9372 3.9372 4.0381 4.0381 4.0880 4.0880 6.3403 6.3403 6.3638 6.3638 12.0862 12.0862 12.9140 12.9140 15.1118 15.1118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9685 0.9685 0.0182 0.0182 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3161 0.2198 ( 8006 PWs) bands (ev): -69.7552 -69.7552 -69.0958 -69.0958 -41.1303 -41.1303 -40.1492 -40.1492 -40.1489 -40.1489 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5871 -19.5871 -19.3519 -19.3519 -19.1941 -19.1941 -19.1550 -19.1550 -19.0078 -19.0078 -18.9598 -18.9598 -2.8142 -2.8142 -2.7324 -2.7324 -2.6136 -2.6136 -2.4868 -2.4868 -1.7010 -1.7010 -1.5146 -1.5146 -1.4220 -1.4220 -1.3090 -1.3090 -1.1252 -1.1252 -0.8009 -0.8009 -0.3854 -0.3854 -0.3228 -0.3228 0.3596 0.3596 0.4119 0.4119 0.4547 0.4547 0.4922 0.4922 0.5371 0.5371 0.6473 0.6473 3.9315 3.9315 4.0007 4.0007 4.0940 4.0940 6.3354 6.3354 6.4183 6.4183 12.2447 12.2447 12.3302 12.3302 15.5541 15.5541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9791 0.9791 0.2248 0.2248 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 =-0.5000 0.3161 0.4301 ( 8009 PWs) bands (ev): -69.7552 -69.7552 -69.0960 -69.0960 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5916 -19.5916 -19.3413 -19.3413 -19.1808 -19.1808 -19.1399 -19.1399 -19.0284 -19.0284 -18.9752 -18.9752 -3.0395 -3.0395 -2.6786 -2.6786 -2.5963 -2.5963 -2.1913 -2.1913 -1.7529 -1.7529 -1.6177 -1.6177 -1.4291 -1.4291 -1.2604 -1.2604 -1.1300 -1.1300 -0.5802 -0.5802 -0.4576 -0.4576 -0.2207 -0.2207 0.1752 0.1752 0.3403 0.3403 0.4197 0.4197 0.4853 0.4853 0.5171 0.5171 0.6410 0.6410 3.9552 3.9552 3.9986 3.9986 4.1065 4.1065 6.2857 6.2857 6.4191 6.4191 12.0591 12.0591 12.9667 12.9667 14.9706 14.9706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8915 0.8915 0.2525 0.2525 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 =-0.5000 0.3161 0.6405 ( 8025 PWs) bands (ev): -69.7552 -69.7552 -69.0969 -69.0969 -41.1304 -41.1304 -40.1493 -40.1493 -40.1492 -40.1492 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5974 -19.5974 -19.3182 -19.3182 -19.1438 -19.1438 -19.1166 -19.1166 -19.0676 -19.0676 -19.0162 -19.0162 -3.3219 -3.3219 -2.5209 -2.5209 -2.4765 -2.4765 -2.0426 -2.0426 -1.7917 -1.7917 -1.5320 -1.5320 -1.3819 -1.3819 -1.1961 -1.1961 -1.1021 -1.1021 -0.5309 -0.5309 -0.4970 -0.4970 -0.2455 -0.2455 0.1186 0.1186 0.1964 0.1964 0.3667 0.3667 0.3889 0.3889 0.4482 0.4482 0.6586 0.6586 3.9343 3.9343 4.0290 4.0290 4.1435 4.1435 6.1716 6.1716 6.4378 6.4378 12.3221 12.3221 13.9140 13.9140 14.0166 14.0166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.9745 0.0351 0.0351 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 =-0.5000 0.3161-0.4113 ( 8010 PWs) bands (ev): -69.7552 -69.7552 -69.0962 -69.0962 -41.1303 -41.1303 -40.1492 -40.1492 -40.1491 -40.1491 -36.7257 -36.7257 -36.4403 -36.4403 -36.4366 -36.4366 -19.5990 -19.5990 -19.3036 -19.3036 -19.1263 -19.1263 -19.1035 -19.1035 -19.0750 -19.0750 -19.0537 -19.0537 -3.4310 -3.4310 -2.4799 -2.4799 -2.3879 -2.3879 -2.0557 -2.0557 -1.6761 -1.6761 -1.5727 -1.5727 -1.2327 -1.2327 -1.1466 -1.1466 -1.0157 -1.0157 -0.8189 -0.8189 -0.4894 -0.4894 -0.2339 -0.2339 -0.0003 -0.0003 0.2682 0.2682 0.3145 0.3145 0.3633 0.3633 0.4289 0.4289 0.6712 0.6712 3.9081 3.9081 4.0505 4.0505 4.1655 4.1655 6.1213 6.1213 6.4514 6.4514 12.8725 12.8725 13.1782 13.1782 14.7370 14.7371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0074 0.0074 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 =-0.5000 0.5133 0.1465 ( 8009 PWs) bands (ev): -69.7552 -69.7552 -69.0960 -69.0960 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5871 -19.5871 -19.3537 -19.3537 -19.1710 -19.1710 -19.1430 -19.1430 -19.0218 -19.0218 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=-0.5000 0.5133 0.3569 ( 8015 PWs) bands (ev): -69.7552 -69.7552 -69.0963 -69.0963 -41.1303 -41.1303 -40.1492 -40.1492 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6312 -19.6312 -19.3145 -19.3145 -19.1733 -19.1733 -19.1300 -19.1300 -19.0233 -19.0233 -18.9830 -18.9830 -2.9443 -2.9443 -2.7710 -2.7710 -2.6300 -2.6300 -2.1031 -2.1031 -1.7261 -1.7261 -1.6585 -1.6585 -1.4972 -1.4972 -1.3334 -1.3334 -1.1719 -1.1719 -0.5590 -0.5590 -0.2621 -0.2621 -0.2454 -0.2454 0.2163 0.2163 0.2675 0.2675 0.3978 0.3978 0.4664 0.4664 0.5448 0.5448 0.6277 0.6277 3.9609 3.9609 4.0192 4.0192 4.0899 4.0899 6.3390 6.3390 6.3724 6.3724 11.5592 11.5592 13.4944 13.4944 14.7372 14.7372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7894 0.7894 0.0580 0.0580 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 =-0.5000 0.5133-0.4845 ( 8013 PWs) bands (ev): -69.7552 -69.7552 -69.0965 -69.0965 -41.1304 -41.1304 -40.1493 -40.1493 -40.1490 -40.1490 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.6005 -19.6005 -19.3260 -19.3260 -19.1355 -19.1355 -19.1045 -19.1045 -19.0565 -19.0565 -19.0373 -19.0373 -3.3141 -3.3141 -2.5385 -2.5385 -2.4388 -2.4388 -2.0118 -2.0118 -1.6752 -1.6752 -1.5939 -1.5939 -1.3216 -1.3216 -1.2583 -1.2583 -1.1593 -1.1593 -0.5997 -0.5997 -0.3336 -0.3336 -0.2129 -0.2129 -0.0574 -0.0574 0.2228 0.2228 0.3357 0.3357 0.3865 0.3865 0.4177 0.4177 0.6346 0.6346 3.9428 3.9428 4.0578 4.0578 4.1388 4.1388 6.1744 6.1744 6.4284 6.4284 12.2328 12.2328 13.7649 13.7649 14.1359 14.1359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9534 0.9534 0.0043 0.0043 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 =-0.5000 0.5133-0.2742 ( 8015 PWs) bands (ev): -69.7552 -69.7552 -69.0965 -69.0965 -41.1304 -41.1304 -40.1493 -40.1493 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5509 -19.5509 -19.3665 -19.3665 -19.1381 -19.1381 -19.1128 -19.1128 -19.0762 -19.0762 -19.0177 -19.0177 -3.3148 -3.3148 -2.6084 -2.6084 -2.4017 -2.4017 -2.0042 -2.0042 -1.5883 -1.5883 -1.5405 -1.5405 -1.4819 -1.4819 -1.2717 -1.2717 -1.0681 -1.0681 -0.5730 -0.5730 -0.3920 -0.3920 -0.1467 -0.1467 0.0136 0.0136 0.1721 0.1721 0.2537 0.2537 0.3559 0.3559 0.4446 0.4446 0.6290 0.6290 3.9542 3.9542 4.0601 4.0601 4.1286 4.1286 6.1792 6.1792 6.4124 6.4124 13.0934 13.0934 13.4472 13.4472 13.8294 13.8294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8983 0.8983 0.0037 0.0037 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 =-0.5000 0.5133-0.0638 ( 8012 PWs) bands (ev): -69.7552 -69.7552 -69.0963 -69.0963 -41.1303 -41.1303 -40.1493 -40.1493 -40.1490 -40.1490 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5390 -19.5390 -19.3870 -19.3870 -19.1685 -19.1685 -19.1059 -19.1059 -19.0726 -19.0726 -18.9875 -18.9875 -3.1943 -3.1943 -2.6956 -2.6956 -2.4908 -2.4908 -1.9111 -1.9111 -1.7721 -1.7721 -1.5561 -1.5561 -1.5138 -1.5138 -1.2351 -1.2351 -1.1998 -1.1998 -0.5424 -0.5424 -0.2513 -0.2513 -0.1072 -0.1072 -0.0726 -0.0726 0.1965 0.1965 0.3059 0.3059 0.4386 0.4386 0.5532 0.5532 0.5936 0.5936 3.9831 3.9831 4.0181 4.0181 4.1043 4.1043 6.2345 6.2345 6.4124 6.4124 12.8663 12.8663 12.9554 12.9554 14.2249 14.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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6.1777 6.1777 6.4364 6.4364 12.2632 12.2632 13.9767 13.9767 14.0552 14.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9748 0.9748 0.0079 0.0079 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 =-0.5000 0.7105 0.2836 ( 8028 PWs) bands (ev): -69.7552 -69.7552 -69.0971 -69.0971 -41.1304 -41.1304 -40.1494 -40.1494 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.6329 -19.6329 -19.3167 -19.3167 -19.1537 -19.1537 -19.0845 -19.0845 -19.0623 -19.0623 -19.0070 -19.0070 -3.1626 -3.1626 -2.6390 -2.6390 -2.5390 -2.5390 -1.9334 -1.9334 -1.7451 -1.7451 -1.6241 -1.6241 -1.4974 -1.4974 -1.3553 -1.3553 -1.1779 -1.1779 -0.5814 -0.5814 -0.1837 -0.1837 -0.1369 -0.1369 0.0428 0.0428 0.2155 0.2155 0.2746 0.2746 0.4509 0.4509 0.5310 0.5310 0.6053 0.6053 3.9712 3.9712 4.0455 4.0455 4.0924 4.0924 6.2554 6.2554 6.4051 6.4051 11.6157 11.6157 13.9211 13.9211 14.5380 14.5380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7167 0.7167 0.0106 0.0106 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 =-0.5000 0.7105 0.4940 ( 8039 PWs) bands (ev): -69.7552 -69.7552 -69.0979 -69.0979 -41.1305 -41.1305 -40.1494 -40.1494 -40.1493 -40.1493 -36.7258 -36.7258 -36.4404 -36.4404 -36.4367 -36.4367 -19.6411 -19.6411 -19.3099 -19.3099 -19.1735 -19.1735 -19.1168 -19.1168 -19.0304 -19.0304 -18.9851 -18.9851 -2.9247 -2.9247 -2.7313 -2.7313 -2.5975 -2.5975 -1.9872 -1.9872 -1.7319 -1.7319 -1.5664 -1.5664 -1.4850 -1.4850 -1.4433 -1.4433 -1.3115 -1.3115 -0.5178 -0.5178 -0.1899 -0.1899 -0.1128 -0.1128 -0.0066 -0.0066 0.1646 0.1646 0.4024 0.4024 0.4413 0.4413 0.5367 0.5367 0.5724 0.5724 3.9950 3.9950 4.0329 4.0329 4.0853 4.0853 6.3423 6.3423 6.3528 6.3528 11.4649 11.4649 13.1593 13.1593 15.0885 15.0885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3494 0.3494 0.0075 0.0075 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 =-0.5000 0.7105-0.3474 ( 8010 PWs) bands (ev): -69.7552 -69.7552 -69.0964 -69.0964 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.5544 -19.5544 -19.3819 -19.3819 -19.1597 -19.1597 -19.0990 -19.0990 -19.0603 -19.0603 -19.0066 -19.0066 -3.1663 -3.1663 -2.6842 -2.6842 -2.4461 -2.4461 -1.8218 -1.8218 -1.7637 -1.7637 -1.5771 -1.5771 -1.4875 -1.4875 -1.2999 -1.2999 -1.1465 -1.1465 -0.4864 -0.4864 -0.2616 -0.2616 -0.1573 -0.1573 -0.0560 -0.0560 0.0396 0.0396 0.2815 0.2815 0.4056 0.4056 0.5203 0.5203 0.5425 0.5425 4.0017 4.0017 4.0434 4.0434 4.1205 4.1205 6.2407 6.2407 6.3791 6.3791 12.6348 12.6348 12.8901 12.8901 14.5352 14.5352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2126 0.2126 0.0124 0.0124 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 =-0.5000 0.7105-0.1371 ( 8015 PWs) bands (ev): -69.7552 -69.7552 -69.0965 -69.0965 -41.1304 -41.1304 -40.1493 -40.1493 -40.1491 -40.1491 -36.7258 -36.7258 -36.4404 -36.4404 -36.4366 -36.4366 -19.5515 -19.5515 -19.3645 -19.3645 -19.1438 -19.1438 -19.1128 -19.1128 -19.0708 -19.0708 -19.0189 -19.0189 -3.3136 -3.3136 -2.6172 -2.6172 -2.3988 -2.3988 -1.9568 -1.9568 -1.6900 -1.6900 -1.5484 -1.5484 -1.4303 -1.4303 -1.2730 -1.2730 -1.0496 -1.0496 -0.5353 -0.5353 -0.4176 -0.4176 -0.1543 -0.1543 -0.0051 -0.0051 0.1908 0.1908 0.2290 0.2290 0.3517 0.3517 0.4717 0.4717 0.6244 0.6244 3.9659 3.9659 4.0308 4.0308 4.1430 4.1430 6.1768 6.1768 6.4183 6.4183 13.1060 13.1060 13.4339 13.4339 13.8172 13.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7893 0.7893 0.0308 0.0308 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 =-0.5000-0.2754 0.4396 ( 8010 PWs) bands (ev): -69.7552 -69.7552 -69.0962 -69.0962 -41.1303 -41.1303 -40.1492 -40.1492 -40.1491 -40.1491 -36.7257 -36.7257 -36.4403 -36.4403 -36.4366 -36.4366 -19.5990 -19.5990 -19.3037 -19.3037 -19.1263 -19.1263 -19.1034 -19.1034 -19.0749 -19.0749 -19.0537 -19.0537 -3.4310 -3.4310 -2.4798 -2.4798 -2.3880 -2.3880 -2.0557 -2.0557 -1.6760 -1.6760 -1.5727 -1.5727 -1.2328 -1.2328 -1.1467 -1.1467 -1.0157 -1.0157 -0.8189 -0.8189 -0.4895 -0.4895 -0.2340 -0.2340 -0.0003 -0.0003 0.2682 0.2682 0.3145 0.3145 0.3634 0.3634 0.4290 0.4290 0.6713 0.6713 3.9082 3.9082 4.0505 4.0505 4.1655 4.1655 6.1213 6.1213 6.4514 6.4514 12.8725 12.8725 13.1782 13.1782 14.7371 14.7372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0074 0.0074 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 =-0.5000-0.2754 0.6499 ( 8013 PWs) bands (ev): -69.7552 -69.7552 -69.0965 -69.0965 -41.1304 -41.1304 -40.1493 -40.1493 -40.1490 -40.1490 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.6005 -19.6005 -19.3261 -19.3261 -19.1355 -19.1355 -19.1046 -19.1046 -19.0565 -19.0565 -19.0372 -19.0372 -3.3141 -3.3141 -2.5385 -2.5385 -2.4389 -2.4389 -2.0118 -2.0118 -1.6752 -1.6752 -1.5938 -1.5938 -1.3216 -1.3216 -1.2583 -1.2583 -1.1594 -1.1594 -0.5997 -0.5997 -0.3336 -0.3336 -0.2130 -0.2130 -0.0574 -0.0574 0.2228 0.2228 0.3357 0.3357 0.3866 0.3866 0.4177 0.4177 0.6346 0.6346 3.9428 3.9428 4.0578 4.0578 4.1387 4.1387 6.1744 6.1744 6.4284 6.4284 12.2328 12.2328 13.7649 13.7649 14.1359 14.1359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9534 0.9534 0.0043 0.0043 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 =-0.5000-0.2754 0.8603 ( 8033 PWs) bands (ev): -69.7552 -69.7552 -69.0976 -69.0976 -41.1305 -41.1305 -40.1493 -40.1493 -40.1493 -40.1493 -36.7258 -36.7258 -36.4404 -36.4404 -36.4367 -36.4367 -19.6072 -19.6072 -19.3409 -19.3409 -19.1606 -19.1606 -19.1405 -19.1405 -19.0112 -19.0112 -18.9988 -18.9988 -3.0069 -3.0069 -2.6744 -2.6744 -2.5221 -2.5221 -2.0059 -2.0059 -1.7309 -1.7309 -1.5035 -1.5035 -1.4528 -1.4528 -1.3655 -1.3655 -1.3081 -1.3081 -0.5991 -0.5991 -0.3061 -0.3061 -0.1465 -0.1465 0.0319 0.0319 0.1691 0.1691 0.3867 0.3867 0.4389 0.4389 0.5015 0.5015 0.5534 0.5534 3.9923 3.9923 4.0504 4.0504 4.0964 4.0964 6.2930 6.2930 6.3803 6.3803 11.8630 11.8630 12.7361 12.7361 15.3441 15.3441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3493 0.3493 0.0075 0.0075 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 =-0.5000-0.2754-0.1915 ( 8010 PWs) bands (ev): -69.7552 -69.7552 -69.0965 -69.0965 -41.1303 -41.1303 -40.1492 -40.1492 -40.1490 -40.1490 -36.7258 -36.7258 -36.4403 -36.4403 -36.4366 -36.4366 -19.6122 -19.6122 -19.3361 -19.3361 -19.1696 -19.1696 -19.1689 -19.1689 -18.9903 -18.9903 -18.9813 -18.9813 -2.7431 -2.7431 -2.7369 -2.7369 -2.5447 -2.5447 -2.2640 -2.2640 -1.5351 -1.5351 -1.4810 -1.4810 -1.4655 -1.4655 -1.4090 -1.4090 -1.4049 -1.4049 -0.7340 -0.7340 -0.2929 -0.2929 -0.2919 -0.2919 0.1142 0.1142 0.3172 0.3172 0.4434 0.4434 0.4714 0.4714 0.4991 0.4991 0.5213 0.5213 3.9820 3.9820 4.0561 4.0561 4.0971 4.0971 6.3620 6.3620 6.3625 6.3625 11.9179 11.9179 12.1529 12.1529 16.0229 16.0229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5340 0.5340 0.0049 0.0049 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.9839 ev ! total energy = -590.93511783 Ry Harris-Foulkes estimate = -590.93511783 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -399.20369182 Ry hartree contribution = 223.70959339 Ry xc contribution = -94.87046189 Ry ewald contribution = -320.56934836 Ry smearing contrib. (-TS) = -0.00120913 Ry convergence has been achieved in 15 iterations Writing output data file MgCrF6.save init_run : 8.47s CPU 8.99s WALL ( 1 calls) electrons : 392.05s CPU 400.49s WALL ( 1 calls) Called by init_run: wfcinit : 8.22s CPU 8.44s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 333.10s CPU 340.59s WALL ( 15 calls) sum_band : 58.38s CPU 59.04s WALL ( 15 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.09s CPU 0.08s WALL ( 16 calls) newd : 0.35s CPU 0.35s WALL ( 16 calls) mix_rho : 0.07s CPU 0.08s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.32s CPU 1.26s WALL ( 3472 calls) cegterg : 323.68s CPU 327.12s WALL ( 1680 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.24s WALL ( 1680 calls) addusdens : 0.18s CPU 0.18s WALL ( 15 calls) Called by *egterg: h_psi : 241.46s CPU 244.13s WALL ( 5602 calls) s_psi : 6.47s CPU 6.55s WALL ( 5602 calls) g_psi : 0.48s CPU 0.47s WALL ( 3810 calls) cdiaghg : 45.98s CPU 46.49s WALL ( 5490 calls) cegterg:over : 11.02s CPU 10.96s WALL ( 3810 calls) cegterg:upda : 7.92s CPU 8.05s WALL ( 3810 calls) cegterg:last : 3.96s CPU 3.97s WALL ( 1680 calls) cdiaghg:chol : 2.73s CPU 2.73s WALL ( 5490 calls) cdiaghg:inve : 1.68s CPU 1.73s WALL ( 5490 calls) cdiaghg:para : 3.22s CPU 3.12s WALL ( 10980 calls) Called by h_psi: h_psi:vloc : 221.62s CPU 224.03s WALL ( 5602 calls) h_psi:vnl : 18.77s CPU 18.99s WALL ( 5602 calls) add_vuspsi : 8.59s CPU 8.71s WALL ( 5602 calls) General routines calbec : 14.33s CPU 14.55s WALL ( 7282 calls) fft : 0.17s CPU 0.17s WALL ( 480 calls) ffts : 0.05s CPU 0.04s WALL ( 124 calls) fftw : 255.76s CPU 258.27s WALL ( 1490500 calls) interpolate : 0.09s CPU 0.09s WALL ( 124 calls) Parallel routines fft_scatter : 82.62s CPU 83.68s WALL ( 1491104 calls) PWSCF : 6m52.74s CPU 7m12.53s WALL This run was terminated on: 17:32:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=