Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 0:37 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 68 41 11 2531 1178 180 Max 69 42 12 2535 1193 187 Sum 2483 1489 427 91239 42729 6653 bravais-lattice index = 14 lattice parameter (alat) = 9.2881 a.u. unit-cell volume = 776.9469 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 9.288105 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.135222 celldm(5)= -0.135222 celldm(6)= -0.135222 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.135222 0.990815 0.000000 ) a(3) = ( -0.135222 -0.154930 0.978627 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.136476 0.159781 ) b(2) = ( 0.000000 1.009270 0.159781 ) b(3) = ( 0.000000 0.000000 1.021839 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Rh 17.00 102.90550 Rh( 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= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2043679), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4087358), wk = 0.0160000 k( 4) = ( 0.0000000 0.2018540 0.0319563), wk = 0.0160000 k( 5) = ( 0.0000000 0.2018540 0.2363242), wk = 0.0160000 k( 6) = ( 0.0000000 0.2018540 0.4406921), wk = 0.0160000 k( 7) = ( 0.0000000 0.2018540 -0.3767795), wk = 0.0160000 k( 8) = ( 0.0000000 0.2018540 -0.1724116), wk = 0.0160000 k( 9) = ( 0.0000000 0.4037079 0.0639126), wk = 0.0160000 k( 10) = ( 0.0000000 0.4037079 0.2682805), wk = 0.0160000 k( 11) = ( 0.0000000 0.4037079 0.4726483), wk = 0.0160000 k( 12) = ( 0.0000000 0.4037079 -0.3448232), wk = 0.0160000 k( 13) = ( 0.0000000 0.4037079 -0.1404553), wk = 0.0160000 k( 14) = ( 0.2000000 0.0272952 0.0319563), wk = 0.0160000 k( 15) = ( 0.2000000 0.0272952 0.2363242), wk = 0.0160000 k( 16) = ( 0.2000000 0.0272952 0.4406921), wk = 0.0160000 k( 17) = ( 0.2000000 0.0272952 -0.3767795), wk = 0.0160000 k( 18) = ( 0.2000000 0.0272952 -0.1724116), wk = 0.0160000 k( 19) = ( 0.2000000 0.2291491 0.0639126), wk = 0.0160000 k( 20) = ( 0.2000000 0.2291491 0.2682805), wk = 0.0160000 k( 21) = ( 0.2000000 0.2291491 0.4726483), wk = 0.0160000 k( 22) = ( 0.2000000 0.2291491 -0.3448232), wk = 0.0160000 k( 23) = ( 0.2000000 0.2291491 -0.1404553), wk = 0.0160000 k( 24) = ( 0.2000000 0.4310031 0.0958689), wk = 0.0160000 k( 25) = ( 0.2000000 0.4310031 0.3002368), wk = 0.0160000 k( 26) = ( 0.2000000 0.4310031 0.5046046), wk = 0.0160000 k( 27) = ( 0.2000000 0.4310031 -0.3128669), wk = 0.0160000 k( 28) = ( 0.2000000 0.4310031 -0.1084990), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3764128 -0.0319563), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3764128 0.1724116), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3764128 0.3767795), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3764128 -0.4406921), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3764128 -0.2363242), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1745588 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1745588 0.2043679), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1745588 0.4087358), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1745588 -0.4087358), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1745588 -0.2043679), wk = 0.0160000 k( 39) = ( 0.4000000 0.0545903 0.0639126), wk = 0.0160000 k( 40) = ( 0.4000000 0.0545903 0.2682805), wk = 0.0160000 k( 41) = ( 0.4000000 0.0545903 0.4726483), wk = 0.0160000 k( 42) = ( 0.4000000 0.0545903 -0.3448232), wk = 0.0160000 k( 43) = ( 0.4000000 0.0545903 -0.1404553), wk = 0.0160000 k( 44) = ( 0.4000000 0.2564443 0.0958689), wk = 0.0160000 k( 45) = ( 0.4000000 0.2564443 0.3002368), wk = 0.0160000 k( 46) = ( 0.4000000 0.2564443 0.5046046), wk = 0.0160000 k( 47) = ( 0.4000000 0.2564443 -0.3128669), wk = 0.0160000 k( 48) = ( 0.4000000 0.2564443 -0.1084990), wk = 0.0160000 k( 49) = ( 0.4000000 0.4582982 0.1278252), wk = 0.0160000 k( 50) = ( 0.4000000 0.4582982 0.3321931), wk = 0.0160000 k( 51) = ( 0.4000000 0.4582982 0.5365609), wk = 0.0160000 k( 52) = ( 0.4000000 0.4582982 -0.2809106), wk = 0.0160000 k( 53) = ( 0.4000000 0.4582982 -0.0765427), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3491176 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3491176 0.2043679), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3491176 0.4087358), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3491176 -0.4087358), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3491176 -0.2043679), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1472637 0.0319563), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1472637 0.2363242), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1472637 0.4406921), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1472637 -0.3767795), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1472637 -0.1724116), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 91239 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 42729 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 310, 82) NL pseudopotentials 0.36 Mb ( 155, 152) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2535) G-vector shells 0.02 Mb ( 2057) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.55 Mb ( 310, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.38 Mb ( 152, 2, 82) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 67.98068, renormalised to 68.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 59.2 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 21.5 secs total energy = -576.61937592 Ry Harris-Foulkes estimate = -577.92440389 Ry estimated scf accuracy < 1.61420562 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 2.5 total cpu time spent up to now is 35.5 secs total energy = -576.25043784 Ry Harris-Foulkes estimate = -579.57201916 Ry estimated scf accuracy < 9.90335368 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 2.0 total cpu time spent up to now is 47.9 secs total energy = -577.62449230 Ry Harris-Foulkes estimate = -577.64379275 Ry estimated scf accuracy < 0.04466517 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-05, avg # of iterations = 6.1 total cpu time spent up to now is 66.5 secs total energy = -577.63395274 Ry Harris-Foulkes estimate = -577.63436209 Ry estimated scf accuracy < 0.00234470 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-06, avg # of iterations = 5.0 total cpu time spent up to now is 82.5 secs total energy = -577.63418027 Ry Harris-Foulkes estimate = -577.63454861 Ry estimated scf accuracy < 0.00097129 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 2.0 total cpu time spent up to now is 92.7 secs total energy = -577.63432985 Ry Harris-Foulkes estimate = -577.63443292 Ry estimated scf accuracy < 0.00027010 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-07, avg # of iterations = 2.0 total cpu time spent up to now is 103.2 secs total energy = -577.63434605 Ry Harris-Foulkes estimate = -577.63443662 Ry estimated scf accuracy < 0.00041986 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-07, avg # of iterations = 1.0 total cpu time spent up to now is 112.5 secs total energy = -577.63439054 Ry Harris-Foulkes estimate = -577.63439101 Ry estimated scf accuracy < 0.00000290 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-09, avg # of iterations = 2.7 total cpu time spent up to now is 125.4 secs total energy = -577.63439114 Ry Harris-Foulkes estimate = -577.63439118 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-10, avg # of iterations = 2.3 total cpu time spent up to now is 137.9 secs total energy = -577.63439110 Ry Harris-Foulkes estimate = -577.63439128 Ry estimated scf accuracy < 0.00000083 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-10, avg # of iterations = 2.0 total cpu time spent up to now is 149.2 secs total energy = -577.63439120 Ry Harris-Foulkes estimate = -577.63439120 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 2.0 total cpu time spent up to now is 159.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5327 PWs) bands (ev): -77.3855 -77.3855 -47.9337 -47.9337 -44.0252 -44.0252 -44.0157 -44.0157 -23.8962 -23.8962 -19.5375 -19.5375 -19.0876 -19.0876 -19.0874 -19.0874 -18.7639 -18.7639 -18.7028 -18.7028 -18.7013 -18.7013 -7.5726 -7.5726 -7.3191 -7.3191 -7.2961 -7.2961 -3.5873 -3.5873 -3.5741 -3.5741 -2.6379 -2.6379 -2.6199 -2.6199 -2.5438 -2.5438 -2.1357 -2.1357 -0.9175 -0.9175 -0.7746 -0.7746 -0.7269 -0.7269 0.1194 0.1194 0.1227 0.1227 0.2407 0.2407 0.4524 0.4524 0.6377 0.6377 0.6595 0.6595 0.7551 0.7551 0.7904 0.7904 1.0947 1.0947 2.6222 2.6222 2.7464 2.7464 2.9676 2.9676 6.1624 6.1624 6.1796 6.1796 9.7815 9.7815 13.5866 13.5866 13.5887 13.5887 14.3986 14.3986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2044 ( 5336 PWs) bands (ev): -77.3855 -77.3855 -47.9337 -47.9337 -44.0252 -44.0252 -44.0157 -44.0157 -23.8948 -23.8948 -19.5121 -19.5121 -19.0954 -19.0954 -19.0830 -19.0830 -18.7823 -18.7823 -18.7202 -18.7202 -18.6945 -18.6945 -7.5769 -7.5769 -7.3252 -7.3252 -7.2987 -7.2987 -3.5491 -3.5491 -3.5332 -3.5332 -2.6541 -2.6541 -2.5753 -2.5753 -2.4745 -2.4745 -2.0918 -2.0918 -0.9572 -0.9572 -0.8271 -0.8271 -0.7597 -0.7597 0.0445 0.0445 0.1732 0.1732 0.2601 0.2601 0.3138 0.3138 0.5277 0.5277 0.6745 0.6745 0.7648 0.7648 0.8036 0.8036 1.0700 1.0700 2.6496 2.6496 2.7821 2.7821 2.9709 2.9709 6.1986 6.1986 6.2285 6.2285 10.2065 10.2065 13.4490 13.4490 13.5593 13.5593 14.1213 14.1213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4087 ( 5328 PWs) bands (ev): -77.3855 -77.3855 -47.9337 -47.9337 -44.0252 -44.0252 -44.0157 -44.0157 -23.8924 -23.8924 -19.4679 -19.4679 -19.1032 -19.1032 -19.0694 -19.0694 -18.8485 -18.8485 -18.7292 -18.7292 -18.6805 -18.6805 -7.5844 -7.5844 -7.3361 -7.3361 -7.3010 -7.3010 -3.5030 -3.5030 -3.4607 -3.4607 -2.6963 -2.6963 -2.5114 -2.5114 -2.2906 -2.2906 -1.9442 -1.9442 -1.1021 -1.1021 -0.9354 -0.9354 -0.8365 -0.8365 -0.1235 -0.1235 -0.0156 -0.0156 0.2561 0.2561 0.3783 0.3783 0.4634 0.4634 0.6771 0.6771 0.7566 0.7566 0.9043 0.9043 1.0068 1.0068 2.6409 2.6409 2.8295 2.8295 2.9997 2.9997 6.2457 6.2457 6.3188 6.3188 11.3056 11.3056 12.6786 12.6786 13.4884 13.4884 13.6248 13.6248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.0007 0.0007 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 0.2019 0.0320 ( 5336 PWs) bands (ev): -77.3855 -77.3855 -47.9337 -47.9337 -44.0252 -44.0252 -44.0157 -44.0157 -23.8948 -23.8948 -19.5121 -19.5121 -19.0954 -19.0954 -19.0830 -19.0830 -18.7823 -18.7823 -18.7202 -18.7202 -18.6945 -18.6945 -7.5769 -7.5769 -7.3252 -7.3252 -7.2987 -7.2987 -3.5491 -3.5491 -3.5332 -3.5332 -2.6541 -2.6541 -2.5753 -2.5753 -2.4745 -2.4745 -2.0918 -2.0918 -0.9572 -0.9572 -0.8271 -0.8271 -0.7597 -0.7597 0.0445 0.0445 0.1731 0.1731 0.2602 0.2602 0.3138 0.3138 0.5277 0.5277 0.6745 0.6745 0.7648 0.7648 0.8036 0.8036 1.0700 1.0700 2.6496 2.6496 2.7821 2.7821 2.9709 2.9709 6.1986 6.1986 6.2285 6.2285 10.2065 10.2065 13.4490 13.4490 13.5593 13.5593 14.1213 14.1213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0057 0.0057 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 0.2019 0.2363 ( 5349 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8933 -23.8933 -19.4836 -19.4836 -19.0935 -19.0935 -19.0814 -19.0814 -18.7955 -18.7955 -18.7420 -18.7420 -18.6999 -18.6999 -7.5793 -7.5793 -7.3298 -7.3298 -7.2966 -7.2966 -3.5231 -3.5231 -3.4843 -3.4843 -2.6145 -2.6145 -2.5505 -2.5505 -2.4465 -2.4465 -2.0146 -2.0146 -0.9963 -0.9963 -0.9014 -0.9014 -0.7959 -0.7959 0.0552 0.0552 0.1191 0.1191 0.1870 0.1870 0.3094 0.3094 0.4030 0.4030 0.6277 0.6277 0.7712 0.7712 0.8604 0.8604 1.0490 1.0490 2.6848 2.6848 2.8068 2.8068 2.9772 2.9772 6.2244 6.2244 6.2888 6.2888 10.7382 10.7382 13.3300 13.3300 13.4451 13.4451 13.7389 13.7389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0036 0.0036 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 0.2019 0.4407 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8913 -23.8913 -19.4372 -19.4372 -19.1080 -19.1080 -19.0766 -19.0766 -18.8489 -18.8489 -18.7446 -18.7446 -18.6896 -18.6896 -7.5829 -7.5829 -7.3351 -7.3351 -7.2962 -7.2962 -3.5172 -3.5172 -3.4628 -3.4628 -2.6666 -2.6666 -2.4904 -2.4904 -2.2996 -2.2996 -1.9475 -1.9475 -1.0862 -1.0862 -0.8937 -0.8937 -0.8321 -0.8321 -0.1340 -0.1340 0.0424 0.0424 0.1970 0.1970 0.3241 0.3241 0.4553 0.4553 0.5934 0.5934 0.7820 0.7820 0.9132 0.9132 0.9912 0.9912 2.6602 2.6602 2.8356 2.8356 2.9978 2.9978 6.2452 6.2452 6.3110 6.3110 11.8453 11.8453 12.5426 12.5426 13.4422 13.4422 13.6125 13.6125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 0.0008 0.0008 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 0.2019-0.3768 ( 5354 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8915 -23.8915 -19.4396 -19.4396 -19.1236 -19.1236 -19.0781 -19.0781 -18.8361 -18.8361 -18.7418 -18.7418 -18.6828 -18.6828 -7.5821 -7.5821 -7.3331 -7.3331 -7.2991 -7.2991 -3.5693 -3.5693 -3.4598 -3.4598 -2.6812 -2.6812 -2.5163 -2.5163 -2.3059 -2.3059 -1.9859 -1.9859 -1.0967 -1.0967 -0.8881 -0.8881 -0.6992 -0.6992 -0.1069 -0.1069 0.0507 0.0507 0.2225 0.2225 0.3808 0.3808 0.4659 0.4659 0.5921 0.5921 0.7642 0.7642 0.8920 0.8920 0.9865 0.9865 2.6498 2.6498 2.8253 2.8253 2.9886 2.9886 6.1787 6.1787 6.3187 6.3187 11.3622 11.3622 12.9840 12.9840 13.5365 13.5365 13.8301 13.8301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0016 0.0016 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 0.2019-0.1724 ( 5367 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8937 -23.8937 -19.4876 -19.4876 -19.1123 -19.1123 -19.0867 -19.0867 -18.7840 -18.7840 -18.7312 -18.7312 -18.6896 -18.6896 -7.5784 -7.5784 -7.3266 -7.3266 -7.3012 -7.3012 -3.5787 -3.5787 -3.5087 -3.5087 -2.6440 -2.6440 -2.5661 -2.5661 -2.4548 -2.4548 -2.1055 -2.1055 -0.9667 -0.9667 -0.8285 -0.8285 -0.7013 -0.7013 0.0906 0.0906 0.1898 0.1898 0.3075 0.3075 0.3190 0.3190 0.4007 0.4007 0.6218 0.6218 0.7193 0.7193 0.8427 0.8427 1.0415 1.0415 2.6751 2.6751 2.7874 2.7874 2.9599 2.9599 6.1592 6.1592 6.2564 6.2564 10.4595 10.4595 13.4647 13.4647 13.6140 13.6142 14.0430 14.0446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0126 0.0126 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 0.4037 0.0639 ( 5328 PWs) bands (ev): -77.3855 -77.3855 -47.9337 -47.9337 -44.0252 -44.0252 -44.0157 -44.0157 -23.8924 -23.8924 -19.4679 -19.4679 -19.1032 -19.1032 -19.0694 -19.0694 -18.8485 -18.8485 -18.7292 -18.7292 -18.6805 -18.6805 -7.5844 -7.5844 -7.3361 -7.3361 -7.3010 -7.3010 -3.5031 -3.5031 -3.4607 -3.4607 -2.6963 -2.6963 -2.5115 -2.5115 -2.2906 -2.2906 -1.9442 -1.9442 -1.1021 -1.1021 -0.9354 -0.9354 -0.8366 -0.8366 -0.1235 -0.1235 -0.0156 -0.0156 0.2561 0.2561 0.3783 0.3783 0.4634 0.4634 0.6771 0.6771 0.7566 0.7566 0.9042 0.9042 1.0068 1.0068 2.6409 2.6409 2.8295 2.8295 2.9997 2.9997 6.2457 6.2457 6.3188 6.3188 11.3056 11.3056 12.6786 12.6786 13.4885 13.4885 13.6248 13.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0007 0.0007 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 0.4037 0.2683 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8913 -23.8913 -19.4372 -19.4372 -19.1128 -19.1128 -19.0714 -19.0714 -18.8413 -18.8413 -18.7617 -18.7617 -18.6805 -18.6805 -7.5828 -7.5828 -7.3350 -7.3350 -7.2963 -7.2963 -3.4954 -3.4954 -3.4840 -3.4840 -2.6185 -2.6185 -2.5556 -2.5556 -2.2926 -2.2926 -1.9439 -1.9439 -1.0493 -1.0493 -0.9446 -0.9446 -0.8230 -0.8230 -0.1079 -0.1079 0.0650 0.0650 0.2306 0.2306 0.2730 0.2730 0.4437 0.4437 0.5856 0.5856 0.7504 0.7504 0.9277 0.9277 1.0063 1.0063 2.6738 2.6738 2.8114 2.8114 3.0086 3.0086 6.2686 6.2686 6.2884 6.2884 11.8383 11.8383 12.6068 12.6068 13.3733 13.3733 13.5726 13.5726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0004 0.0004 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 0.4037 0.4726 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0158 -44.0158 -23.8897 -23.8897 -19.3847 -19.3847 -19.1372 -19.1372 -19.0723 -19.0723 -18.8491 -18.8491 -18.8011 -18.8011 -18.6676 -18.6676 -7.5802 -7.5802 -7.3325 -7.3325 -7.2895 -7.2895 -3.6125 -3.6125 -3.4538 -3.4538 -2.6661 -2.6661 -2.4989 -2.4989 -2.1980 -2.1980 -1.9641 -1.9641 -1.1149 -1.1149 -0.8838 -0.8838 -0.7332 -0.7332 -0.1606 -0.1606 0.0342 0.0342 0.1798 0.1798 0.3726 0.3726 0.4892 0.4892 0.5652 0.5652 0.7402 0.7402 0.9257 0.9257 0.9801 0.9801 2.6361 2.6361 2.7848 2.7848 3.0376 3.0376 6.1607 6.1607 6.3232 6.3232 12.5223 12.5223 12.8281 12.8281 13.2616 13.2616 13.6763 13.6763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4037-0.3448 ( 5340 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0158 -44.0158 -23.8898 -23.8898 -19.3868 -19.3868 -19.1443 -19.1443 -19.0738 -19.0738 -18.8447 -18.8447 -18.7973 -18.7973 -18.6632 -18.6632 -7.5796 -7.5796 -7.3314 -7.3314 -7.2913 -7.2913 -3.6463 -3.6463 -3.4488 -3.4488 -2.6791 -2.6791 -2.5140 -2.5140 -2.1932 -2.1932 -1.9802 -1.9802 -1.1236 -1.1236 -0.8817 -0.8817 -0.6821 -0.6821 -0.1810 -0.1810 0.0898 0.0898 0.2138 0.2138 0.4000 0.4000 0.4930 0.4930 0.6033 0.6033 0.6972 0.6972 0.9095 0.9095 0.9761 0.9761 2.6278 2.6278 2.7774 2.7774 3.0321 3.0321 6.1117 6.1117 6.3336 6.3336 11.9970 11.9970 13.0977 13.0977 13.5852 13.5852 13.7846 13.7846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 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 0.4037-0.1405 ( 5354 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8915 -23.8915 -19.4404 -19.4404 -19.1210 -19.1210 -19.0775 -19.0775 -18.8354 -18.8354 -18.7541 -18.7541 -18.6735 -18.6735 -7.5821 -7.5821 -7.3333 -7.3333 -7.2989 -7.2989 -3.5525 -3.5525 -3.4778 -3.4778 -2.6319 -2.6319 -2.5746 -2.5746 -2.2958 -2.2958 -1.9972 -1.9972 -1.0299 -1.0299 -0.8832 -0.8832 -0.8049 -0.8049 -0.0351 -0.0351 0.1020 0.1020 0.2430 0.2430 0.2883 0.2883 0.4696 0.4696 0.5943 0.5943 0.7157 0.7157 0.9274 0.9274 0.9858 0.9858 2.6720 2.6720 2.7956 2.7956 2.9988 2.9988 6.2062 6.2062 6.2873 6.2873 11.3944 11.3944 12.9910 12.9910 13.6052 13.6052 13.8219 13.8220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0007 0.0007 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 = 0.2000 0.0273 0.0320 ( 5336 PWs) bands (ev): -77.3855 -77.3855 -47.9337 -47.9337 -44.0252 -44.0252 -44.0157 -44.0157 -23.8948 -23.8948 -19.5121 -19.5121 -19.0954 -19.0954 -19.0830 -19.0830 -18.7823 -18.7823 -18.7201 -18.7201 -18.6945 -18.6945 -7.5769 -7.5769 -7.3252 -7.3252 -7.2987 -7.2987 -3.5491 -3.5491 -3.5332 -3.5332 -2.6540 -2.6540 -2.5753 -2.5753 -2.4746 -2.4746 -2.0918 -2.0918 -0.9572 -0.9572 -0.8271 -0.8271 -0.7597 -0.7597 0.0445 0.0445 0.1731 0.1731 0.2601 0.2601 0.3138 0.3138 0.5277 0.5277 0.6745 0.6745 0.7648 0.7648 0.8036 0.8036 1.0700 1.0700 2.6496 2.6496 2.7821 2.7821 2.9709 2.9709 6.1986 6.1986 6.2285 6.2285 10.2065 10.2065 13.4490 13.4490 13.5593 13.5593 14.1213 14.1213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0057 0.0057 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 = 0.2000 0.0273 0.2363 ( 5349 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8933 -23.8933 -19.4836 -19.4836 -19.0935 -19.0935 -19.0814 -19.0814 -18.7956 -18.7956 -18.7420 -18.7420 -18.6999 -18.6999 -7.5793 -7.5793 -7.3298 -7.3298 -7.2966 -7.2966 -3.5231 -3.5231 -3.4843 -3.4843 -2.6145 -2.6145 -2.5505 -2.5505 -2.4465 -2.4465 -2.0146 -2.0146 -0.9963 -0.9963 -0.9014 -0.9014 -0.7959 -0.7959 0.0552 0.0552 0.1191 0.1191 0.1870 0.1870 0.3094 0.3094 0.4030 0.4030 0.6277 0.6277 0.7712 0.7712 0.8604 0.8604 1.0490 1.0490 2.6849 2.6849 2.8068 2.8068 2.9772 2.9772 6.2244 6.2244 6.2888 6.2888 10.7382 10.7382 13.3300 13.3300 13.4451 13.4451 13.7389 13.7389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0036 0.0036 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 = 0.2000 0.0273 0.4407 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8913 -23.8913 -19.4372 -19.4372 -19.1128 -19.1128 -19.0714 -19.0714 -18.8413 -18.8413 -18.7617 -18.7617 -18.6805 -18.6805 -7.5828 -7.5828 -7.3350 -7.3350 -7.2963 -7.2963 -3.4954 -3.4954 -3.4840 -3.4840 -2.6185 -2.6185 -2.5556 -2.5556 -2.2926 -2.2926 -1.9439 -1.9439 -1.0493 -1.0493 -0.9446 -0.9446 -0.8230 -0.8230 -0.1079 -0.1079 0.0649 0.0649 0.2306 0.2306 0.2730 0.2730 0.4437 0.4437 0.5856 0.5856 0.7504 0.7504 0.9278 0.9278 1.0063 1.0063 2.6738 2.6738 2.8114 2.8114 3.0086 3.0086 6.2686 6.2686 6.2884 6.2884 11.8383 11.8383 12.6068 12.6068 13.3733 13.3734 13.5726 13.5726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0004 0.0004 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 = 0.2000 0.0273-0.3768 ( 5354 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8915 -23.8915 -19.4404 -19.4404 -19.1211 -19.1211 -19.0775 -19.0775 -18.8354 -18.8354 -18.7541 -18.7541 -18.6735 -18.6735 -7.5821 -7.5821 -7.3333 -7.3333 -7.2989 -7.2989 -3.5525 -3.5525 -3.4778 -3.4778 -2.6319 -2.6319 -2.5746 -2.5746 -2.2958 -2.2958 -1.9972 -1.9972 -1.0299 -1.0299 -0.8832 -0.8832 -0.8049 -0.8049 -0.0351 -0.0351 0.1020 0.1020 0.2430 0.2430 0.2883 0.2883 0.4696 0.4696 0.5943 0.5943 0.7157 0.7157 0.9274 0.9274 0.9857 0.9857 2.6720 2.6720 2.7956 2.7956 2.9988 2.9988 6.2062 6.2062 6.2873 6.2873 11.3944 11.3944 12.9910 12.9910 13.6052 13.6052 13.8219 13.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0007 0.0007 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 = 0.2000 0.0273-0.1724 ( 5367 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8937 -23.8937 -19.4876 -19.4876 -19.1123 -19.1123 -19.0867 -19.0867 -18.7840 -18.7840 -18.7311 -18.7311 -18.6896 -18.6896 -7.5784 -7.5784 -7.3266 -7.3266 -7.3012 -7.3012 -3.5787 -3.5787 -3.5087 -3.5087 -2.6440 -2.6440 -2.5661 -2.5661 -2.4548 -2.4548 -2.1054 -2.1054 -0.9667 -0.9667 -0.8285 -0.8285 -0.7013 -0.7013 0.0906 0.0906 0.1898 0.1898 0.3075 0.3075 0.3190 0.3190 0.4007 0.4007 0.6218 0.6218 0.7193 0.7193 0.8427 0.8427 1.0415 1.0415 2.6751 2.6751 2.7874 2.7874 2.9599 2.9599 6.1592 6.1592 6.2564 6.2564 10.4595 10.4595 13.4647 13.4647 13.6140 13.6141 14.0431 14.0442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0126 0.0126 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 = 0.2000 0.2291 0.0639 ( 5349 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8933 -23.8933 -19.4836 -19.4836 -19.0935 -19.0935 -19.0813 -19.0813 -18.7956 -18.7956 -18.7420 -18.7420 -18.6999 -18.6999 -7.5793 -7.5793 -7.3298 -7.3298 -7.2966 -7.2966 -3.5231 -3.5231 -3.4843 -3.4843 -2.6145 -2.6145 -2.5505 -2.5505 -2.4465 -2.4465 -2.0146 -2.0146 -0.9963 -0.9963 -0.9014 -0.9014 -0.7959 -0.7959 0.0552 0.0552 0.1191 0.1191 0.1870 0.1870 0.3094 0.3094 0.4030 0.4030 0.6277 0.6277 0.7712 0.7712 0.8604 0.8604 1.0490 1.0490 2.6849 2.6849 2.8068 2.8068 2.9772 2.9772 6.2244 6.2244 6.2888 6.2888 10.7382 10.7382 13.3300 13.3300 13.4451 13.4451 13.7389 13.7390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0036 0.0036 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 = 0.2000 0.2291 0.2683 ( 5336 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8919 -23.8919 -19.4492 -19.4492 -19.0834 -19.0834 -19.0830 -19.0830 -18.8050 -18.8050 -18.7470 -18.7470 -18.7379 -18.7379 -7.5789 -7.5789 -7.3297 -7.3297 -7.2953 -7.2953 -3.4528 -3.4528 -3.4505 -3.4505 -2.5827 -2.5827 -2.5237 -2.5237 -2.4442 -2.4442 -1.9321 -1.9321 -1.0259 -1.0259 -0.9372 -0.9372 -0.9127 -0.9127 0.0157 0.0157 0.1294 0.1294 0.1468 0.1468 0.3246 0.3246 0.3545 0.3545 0.3812 0.3812 0.8787 0.8787 0.9028 0.9028 1.0306 1.0306 2.7498 2.7498 2.7893 2.7893 2.9709 2.9709 6.3218 6.3218 6.3293 6.3293 11.2992 11.2992 13.3690 13.3690 13.3858 13.3858 13.5182 13.5182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0057 0.0057 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 = 0.2000 0.2291 0.4726 ( 5348 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0158 -44.0158 -23.8902 -23.8902 -19.4015 -19.4015 -19.1132 -19.1132 -19.0805 -19.0805 -18.8400 -18.8400 -18.7657 -18.7657 -18.7112 -18.7112 -7.5807 -7.5807 -7.3322 -7.3322 -7.2960 -7.2960 -3.4828 -3.4828 -3.4533 -3.4533 -2.6337 -2.6337 -2.5162 -2.5162 -2.2938 -2.2938 -1.9160 -1.9160 -1.0543 -1.0543 -0.9658 -0.9658 -0.8475 -0.8475 -0.0918 -0.0918 0.1086 0.1086 0.1498 0.1498 0.3050 0.3050 0.3473 0.3473 0.4523 0.4523 0.8579 0.8579 0.9335 0.9335 0.9992 0.9992 2.7104 2.7104 2.8063 2.8063 2.9886 2.9886 6.2972 6.2972 6.3283 6.3283 12.3238 12.3238 12.6461 12.6461 13.4903 13.4903 13.6742 13.6742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0016 0.0016 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 = 0.2000 0.2291-0.3448 ( 5347 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8905 -23.8905 -19.4106 -19.4106 -19.1315 -19.1315 -19.0920 -19.0920 -18.8226 -18.8226 -18.7576 -18.7576 -18.6919 -18.6919 -7.5818 -7.5818 -7.3328 -7.3328 -7.2994 -7.2994 -3.5559 -3.5559 -3.4938 -3.4938 -2.6363 -2.6363 -2.5341 -2.5341 -2.2966 -2.2966 -2.0165 -2.0165 -1.0132 -1.0132 -0.9137 -0.9137 -0.7114 -0.7114 -0.0060 -0.0060 0.1367 0.1367 0.1666 0.1666 0.3215 0.3215 0.3981 0.3981 0.4934 0.4934 0.8185 0.8185 0.9012 0.9012 0.9700 0.9700 2.7005 2.7005 2.7990 2.7990 2.9800 2.9800 6.1870 6.1870 6.2875 6.2875 11.5769 11.5769 13.2823 13.2823 13.4279 13.4279 13.8659 13.8659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0029 0.0029 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 = 0.2000 0.2291-0.1405 ( 5357 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8924 -23.8924 -19.4624 -19.4624 -19.1176 -19.1176 -19.0951 -19.0951 -18.7932 -18.7932 -18.7267 -18.7267 -18.7014 -18.7014 -7.5809 -7.5809 -7.3308 -7.3308 -7.3005 -7.3005 -3.5778 -3.5778 -3.5089 -3.5089 -2.5762 -2.5762 -2.5530 -2.5530 -2.4633 -2.4633 -2.0812 -2.0812 -0.9735 -0.9735 -0.8367 -0.8367 -0.7000 -0.7000 0.1171 0.1171 0.1962 0.1962 0.2592 0.2592 0.3455 0.3455 0.3993 0.3993 0.4322 0.4322 0.7923 0.7923 0.8259 0.8259 1.0156 1.0156 2.7275 2.7275 2.7821 2.7821 2.9602 2.9602 6.1415 6.1415 6.2628 6.2628 10.8478 10.8478 13.3533 13.3533 13.6980 13.6980 13.8231 13.8231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0123 0.0123 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 = 0.2000 0.4310 0.0959 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8913 -23.8913 -19.4372 -19.4372 -19.1080 -19.1080 -19.0766 -19.0766 -18.8489 -18.8489 -18.7446 -18.7446 -18.6896 -18.6896 -7.5829 -7.5829 -7.3351 -7.3351 -7.2962 -7.2962 -3.5173 -3.5173 -3.4628 -3.4628 -2.6666 -2.6666 -2.4904 -2.4904 -2.2996 -2.2996 -1.9475 -1.9475 -1.0862 -1.0862 -0.8937 -0.8937 -0.8321 -0.8321 -0.1340 -0.1340 0.0424 0.0424 0.1970 0.1970 0.3240 0.3240 0.4553 0.4553 0.5935 0.5935 0.7820 0.7820 0.9132 0.9132 0.9912 0.9912 2.6602 2.6602 2.8356 2.8356 2.9978 2.9978 6.2452 6.2452 6.3110 6.3110 11.8453 11.8453 12.5426 12.5426 13.4422 13.4422 13.6125 13.6125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 0.0008 0.0008 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 = 0.2000 0.4310 0.3002 ( 5348 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0158 -44.0158 -23.8902 -23.8902 -19.4015 -19.4015 -19.1132 -19.1132 -19.0805 -19.0805 -18.8400 -18.8400 -18.7657 -18.7657 -18.7112 -18.7112 -7.5807 -7.5807 -7.3322 -7.3322 -7.2960 -7.2960 -3.4828 -3.4828 -3.4533 -3.4533 -2.6337 -2.6337 -2.5162 -2.5162 -2.2938 -2.2938 -1.9160 -1.9160 -1.0543 -1.0543 -0.9658 -0.9658 -0.8475 -0.8475 -0.0918 -0.0918 0.1086 0.1086 0.1498 0.1498 0.3049 0.3049 0.3473 0.3473 0.4523 0.4523 0.8579 0.8579 0.9335 0.9335 0.9992 0.9992 2.7104 2.7104 2.8063 2.8063 2.9886 2.9886 6.2972 6.2972 6.3283 6.3283 12.3238 12.3238 12.6461 12.6461 13.4903 13.4903 13.6742 13.6742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0016 0.0016 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 = 0.2000 0.4310 0.5046 ( 5339 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0158 -44.0158 -23.8886 -23.8886 -19.3541 -19.3541 -19.1394 -19.1394 -19.0970 -19.0970 -18.8431 -18.8431 -18.7855 -18.7855 -18.6969 -18.6969 -7.5826 -7.5826 -7.3347 -7.3347 -7.2958 -7.2958 -3.5719 -3.5719 -3.4669 -3.4669 -2.6656 -2.6656 -2.4536 -2.4536 -2.2041 -2.2041 -1.9639 -1.9639 -1.0619 -1.0619 -0.9171 -0.9171 -0.7492 -0.7492 -0.1709 -0.1709 0.0427 0.0427 0.2080 0.2080 0.2912 0.2912 0.3677 0.3677 0.5245 0.5245 0.8379 0.8379 0.9346 0.9346 0.9866 0.9866 2.6811 2.6811 2.8006 2.8006 3.0087 3.0087 6.1939 6.1939 6.3095 6.3095 12.7393 12.7393 13.1918 13.1918 13.4179 13.4179 13.5981 13.5981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0004 0.0004 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 = 0.2000 0.4310-0.3129 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0158 -44.0158 -23.8887 -23.8887 -19.3662 -19.3662 -19.1481 -19.1481 -19.1077 -19.1077 -18.8361 -18.8361 -18.7729 -18.7729 -18.6804 -18.6804 -7.5858 -7.5858 -7.3387 -7.3387 -7.2967 -7.2967 -3.6308 -3.6308 -3.5055 -3.5055 -2.6341 -2.6341 -2.4447 -2.4447 -2.2183 -2.2183 -2.0371 -2.0371 -1.0122 -1.0122 -0.8969 -0.8969 -0.6866 -0.6866 -0.1274 -0.1274 0.0995 0.0995 0.2232 0.2232 0.2955 0.2955 0.4133 0.4133 0.5734 0.5734 0.7971 0.7971 0.8865 0.8865 0.9637 0.9637 2.6826 2.6826 2.8067 2.8067 3.0034 3.0034 6.1109 6.1109 6.2485 6.2485 12.2833 12.2833 13.1074 13.1074 13.6081 13.6081 13.8038 13.8038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0005 0.0005 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 = 0.2000 0.4310-0.1085 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8903 -23.8903 -19.4182 -19.4182 -19.1212 -19.1212 -19.1064 -19.1064 -18.8345 -18.8345 -18.7372 -18.7372 -18.6869 -18.6869 -7.5858 -7.5858 -7.3387 -7.3387 -7.2973 -7.2973 -3.5655 -3.5655 -3.5327 -3.5327 -2.5828 -2.5828 -2.5135 -2.5135 -2.3150 -2.3150 -2.0406 -2.0406 -0.9685 -0.9685 -0.8352 -0.8352 -0.7821 -0.7821 -0.0727 -0.0727 0.1469 0.1469 0.2638 0.2638 0.3169 0.3169 0.4020 0.4020 0.4833 0.4833 0.7705 0.7705 0.9100 0.9100 0.9563 0.9563 2.7153 2.7153 2.8053 2.8053 2.9916 2.9916 6.1761 6.1761 6.2140 6.2140 11.8326 11.8326 12.8940 12.8940 13.4292 13.4293 13.7139 13.7140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0012 0.0012 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 = 0.2000-0.3764-0.0320 ( 5354 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8915 -23.8915 -19.4396 -19.4396 -19.1237 -19.1237 -19.0781 -19.0781 -18.8361 -18.8361 -18.7418 -18.7418 -18.6828 -18.6828 -7.5821 -7.5821 -7.3331 -7.3331 -7.2991 -7.2991 -3.5693 -3.5693 -3.4598 -3.4598 -2.6811 -2.6811 -2.5163 -2.5163 -2.3059 -2.3059 -1.9859 -1.9859 -1.0967 -1.0967 -0.8881 -0.8881 -0.6993 -0.6993 -0.1069 -0.1069 0.0507 0.0507 0.2225 0.2225 0.3808 0.3808 0.4659 0.4659 0.5921 0.5921 0.7642 0.7642 0.8919 0.8919 0.9865 0.9865 2.6498 2.6498 2.8253 2.8253 2.9886 2.9886 6.1787 6.1787 6.3187 6.3187 11.3622 11.3622 12.9840 12.9840 13.5365 13.5365 13.8301 13.8301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0016 0.0016 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 = 0.2000-0.3764 0.1724 ( 5347 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8905 -23.8905 -19.4106 -19.4106 -19.1315 -19.1315 -19.0920 -19.0920 -18.8226 -18.8226 -18.7577 -18.7577 -18.6919 -18.6919 -7.5818 -7.5818 -7.3328 -7.3328 -7.2994 -7.2994 -3.5559 -3.5559 -3.4938 -3.4938 -2.6362 -2.6362 -2.5341 -2.5341 -2.2966 -2.2966 -2.0165 -2.0165 -1.0132 -1.0132 -0.9137 -0.9137 -0.7114 -0.7114 -0.0060 -0.0060 0.1367 0.1367 0.1666 0.1666 0.3215 0.3215 0.3981 0.3981 0.4934 0.4934 0.8185 0.8185 0.9012 0.9012 0.9700 0.9700 2.7006 2.7006 2.7990 2.7990 2.9800 2.9800 6.1870 6.1870 6.2875 6.2875 11.5769 11.5769 13.2823 13.2823 13.4279 13.4279 13.8658 13.8659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0029 0.0029 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 = 0.2000-0.3764 0.3768 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0158 -44.0158 -23.8887 -23.8887 -19.3646 -19.3646 -19.1517 -19.1517 -19.1082 -19.1082 -18.8354 -18.8354 -18.7646 -18.7646 -18.6869 -18.6869 -7.5858 -7.5858 -7.3390 -7.3390 -7.2963 -7.2963 -3.6277 -3.6277 -3.5083 -3.5083 -2.6209 -2.6209 -2.4735 -2.4735 -2.2005 -2.2005 -2.0409 -2.0409 -1.0436 -1.0436 -0.8616 -0.8616 -0.6617 -0.6617 -0.1802 -0.1802 0.1260 0.1260 0.2126 0.2126 0.3295 0.3295 0.3813 0.3813 0.5827 0.5827 0.7753 0.7753 0.9046 0.9046 0.9670 0.9670 2.6846 2.6846 2.7939 2.7939 3.0126 3.0126 6.1032 6.1032 6.2580 6.2580 12.2699 12.2699 13.1448 13.1448 13.4644 13.4644 13.7761 13.7762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0003 0.0003 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 = 0.2000-0.3764-0.4407 ( 5353 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0253 -44.0253 -44.0158 -44.0158 -23.8886 -23.8886 -19.3698 -19.3698 -19.1444 -19.1444 -19.1195 -19.1195 -18.8332 -18.8332 -18.7627 -18.7627 -18.6807 -18.6807 -7.5884 -7.5884 -7.3420 -7.3420 -7.2954 -7.2954 -3.6285 -3.6285 -3.5370 -3.5370 -2.5889 -2.5889 -2.4446 -2.4446 -2.2276 -2.2276 -2.0648 -2.0648 -1.0085 -1.0085 -0.8375 -0.8375 -0.6844 -0.6844 -0.0980 -0.0980 0.0363 0.0363 0.2102 0.2102 0.3401 0.3401 0.3975 0.3975 0.5593 0.5593 0.7974 0.7974 0.8809 0.8809 0.9620 0.9620 2.6989 2.6989 2.8028 2.8028 3.0136 3.0136 6.1169 6.1169 6.1936 6.1936 12.5672 12.5672 13.0263 13.0263 13.1054 13.1055 13.8464 13.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0002 0.0002 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 = 0.2000-0.3764-0.2363 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8903 -23.8903 -19.4172 -19.4172 -19.1298 -19.1298 -19.1010 -19.1010 -18.8292 -18.8292 -18.7370 -18.7370 -18.6903 -18.6903 -7.5858 -7.5858 -7.3387 -7.3387 -7.2972 -7.2972 -3.5785 -3.5785 -3.5177 -3.5177 -2.5860 -2.5860 -2.5148 -2.5148 -2.3246 -2.3246 -2.0259 -2.0259 -1.0074 -1.0074 -0.8493 -0.8493 -0.7000 -0.7000 -0.1193 -0.1193 0.1351 0.1351 0.2738 0.2738 0.3073 0.3073 0.4327 0.4327 0.4794 0.4794 0.7770 0.7770 0.8896 0.8896 0.9712 0.9712 2.7067 2.7067 2.8094 2.8094 2.9940 2.9940 6.1505 6.1505 6.2430 6.2430 11.8077 11.8077 12.8681 12.8681 13.4871 13.4871 13.6701 13.6702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0010 0.0010 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 = 0.2000-0.1746 0.0000 ( 5367 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8937 -23.8937 -19.4876 -19.4876 -19.1123 -19.1123 -19.0867 -19.0867 -18.7840 -18.7840 -18.7312 -18.7312 -18.6896 -18.6896 -7.5784 -7.5784 -7.3266 -7.3266 -7.3012 -7.3012 -3.5787 -3.5787 -3.5087 -3.5087 -2.6440 -2.6440 -2.5661 -2.5661 -2.4549 -2.4549 -2.1054 -2.1054 -0.9667 -0.9667 -0.8285 -0.8285 -0.7013 -0.7013 0.0906 0.0906 0.1898 0.1898 0.3075 0.3075 0.3190 0.3190 0.4007 0.4007 0.6218 0.6218 0.7193 0.7193 0.8427 0.8427 1.0415 1.0415 2.6751 2.6751 2.7874 2.7874 2.9599 2.9599 6.1592 6.1592 6.2564 6.2564 10.4595 10.4595 13.4647 13.4647 13.6140 13.6141 14.0431 14.0439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0126 0.0126 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 = 0.2000-0.1746 0.2044 ( 5357 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8924 -23.8924 -19.4624 -19.4624 -19.1176 -19.1176 -19.0952 -19.0952 -18.7932 -18.7932 -18.7267 -18.7267 -18.7014 -18.7014 -7.5809 -7.5809 -7.3308 -7.3308 -7.3005 -7.3005 -3.5778 -3.5778 -3.5089 -3.5089 -2.5762 -2.5762 -2.5530 -2.5530 -2.4633 -2.4633 -2.0812 -2.0812 -0.9736 -0.9736 -0.8367 -0.8367 -0.7000 -0.7000 0.1171 0.1171 0.1962 0.1962 0.2592 0.2592 0.3455 0.3455 0.3993 0.3993 0.4322 0.4322 0.7923 0.7923 0.8259 0.8259 1.0156 1.0156 2.7275 2.7275 2.7821 2.7821 2.9602 2.9602 6.1415 6.1415 6.2628 6.2628 10.8478 10.8478 13.3533 13.3534 13.6979 13.6980 13.8230 13.8231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0123 0.0123 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 = 0.2000-0.1746 0.4087 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8903 -23.8903 -19.4172 -19.4172 -19.1298 -19.1298 -19.1010 -19.1010 -18.8293 -18.8293 -18.7370 -18.7370 -18.6903 -18.6903 -7.5858 -7.5858 -7.3387 -7.3387 -7.2972 -7.2972 -3.5785 -3.5785 -3.5177 -3.5177 -2.5860 -2.5860 -2.5148 -2.5148 -2.3246 -2.3246 -2.0259 -2.0259 -1.0074 -1.0074 -0.8493 -0.8493 -0.7000 -0.7000 -0.1193 -0.1193 0.1351 0.1351 0.2738 0.2738 0.3073 0.3073 0.4327 0.4327 0.4794 0.4794 0.7770 0.7770 0.8896 0.8896 0.9712 0.9712 2.7067 2.7067 2.8094 2.8094 2.9940 2.9940 6.1505 6.1505 6.2430 6.2430 11.8077 11.8077 12.8681 12.8681 13.4871 13.4871 13.6701 13.6701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0010 0.0010 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 = 0.2000-0.1746-0.4087 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8903 -23.8903 -19.4182 -19.4182 -19.1212 -19.1212 -19.1064 -19.1064 -18.8345 -18.8345 -18.7372 -18.7372 -18.6870 -18.6870 -7.5858 -7.5858 -7.3387 -7.3387 -7.2973 -7.2973 -3.5655 -3.5655 -3.5327 -3.5327 -2.5828 -2.5828 -2.5135 -2.5135 -2.3150 -2.3150 -2.0406 -2.0406 -0.9685 -0.9685 -0.8352 -0.8352 -0.7821 -0.7821 -0.0727 -0.0727 0.1469 0.1469 0.2638 0.2638 0.3170 0.3170 0.4020 0.4020 0.4833 0.4833 0.7704 0.7704 0.9100 0.9100 0.9563 0.9563 2.7153 2.7153 2.8053 2.8053 2.9916 2.9916 6.1761 6.1761 6.2140 6.2140 11.8326 11.8326 12.8940 12.8940 13.4293 13.4293 13.7139 13.7139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0012 0.0012 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 = 0.2000-0.1746-0.2044 ( 5357 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8924 -23.8924 -19.4624 -19.4624 -19.1176 -19.1176 -19.0951 -19.0951 -18.7932 -18.7932 -18.7267 -18.7267 -18.7014 -18.7014 -7.5809 -7.5809 -7.3308 -7.3308 -7.3005 -7.3005 -3.5778 -3.5778 -3.5089 -3.5089 -2.5762 -2.5762 -2.5530 -2.5530 -2.4633 -2.4633 -2.0812 -2.0812 -0.9735 -0.9735 -0.8367 -0.8367 -0.7000 -0.7000 0.1171 0.1171 0.1962 0.1962 0.2592 0.2592 0.3455 0.3455 0.3993 0.3993 0.4322 0.4322 0.7923 0.7923 0.8259 0.8259 1.0156 1.0156 2.7275 2.7275 2.7821 2.7821 2.9602 2.9602 6.1415 6.1415 6.2628 6.2628 10.8478 10.8478 13.3533 13.3533 13.6980 13.6980 13.8230 13.8231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0123 0.0123 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 = 0.4000 0.0546 0.0639 ( 5328 PWs) bands (ev): -77.3855 -77.3855 -47.9337 -47.9337 -44.0252 -44.0252 -44.0157 -44.0157 -23.8924 -23.8924 -19.4679 -19.4679 -19.1033 -19.1033 -19.0694 -19.0694 -18.8485 -18.8485 -18.7291 -18.7291 -18.6805 -18.6805 -7.5844 -7.5844 -7.3361 -7.3361 -7.3010 -7.3010 -3.5030 -3.5030 -3.4607 -3.4607 -2.6963 -2.6963 -2.5115 -2.5115 -2.2906 -2.2906 -1.9442 -1.9442 -1.1021 -1.1021 -0.9354 -0.9354 -0.8366 -0.8366 -0.1235 -0.1235 -0.0156 -0.0156 0.2561 0.2561 0.3783 0.3783 0.4634 0.4634 0.6771 0.6771 0.7567 0.7567 0.9043 0.9043 1.0068 1.0068 2.6409 2.6409 2.8295 2.8295 2.9997 2.9997 6.2457 6.2457 6.3188 6.3188 11.3056 11.3056 12.6786 12.6786 13.4884 13.4884 13.6248 13.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0007 0.0007 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 = 0.4000 0.0546 0.2683 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8913 -23.8913 -19.4372 -19.4372 -19.1080 -19.1080 -19.0765 -19.0765 -18.8489 -18.8489 -18.7446 -18.7446 -18.6896 -18.6896 -7.5829 -7.5829 -7.3351 -7.3351 -7.2962 -7.2962 -3.5173 -3.5173 -3.4628 -3.4628 -2.6666 -2.6666 -2.4904 -2.4904 -2.2996 -2.2996 -1.9475 -1.9475 -1.0862 -1.0862 -0.8937 -0.8937 -0.8321 -0.8321 -0.1340 -0.1340 0.0424 0.0424 0.1970 0.1970 0.3240 0.3240 0.4553 0.4553 0.5935 0.5935 0.7820 0.7820 0.9132 0.9132 0.9912 0.9912 2.6602 2.6602 2.8356 2.8356 2.9978 2.9978 6.2452 6.2452 6.3110 6.3110 11.8453 11.8453 12.5426 12.5426 13.4422 13.4422 13.6125 13.6125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 0.0008 0.0008 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 = 0.4000 0.0546 0.4726 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0158 -44.0158 -23.8897 -23.8897 -19.3846 -19.3846 -19.1372 -19.1372 -19.0723 -19.0723 -18.8491 -18.8491 -18.8011 -18.8011 -18.6676 -18.6676 -7.5802 -7.5802 -7.3325 -7.3325 -7.2895 -7.2895 -3.6125 -3.6125 -3.4538 -3.4538 -2.6660 -2.6660 -2.4989 -2.4989 -2.1980 -2.1980 -1.9641 -1.9641 -1.1149 -1.1149 -0.8838 -0.8838 -0.7332 -0.7332 -0.1607 -0.1607 0.0342 0.0342 0.1798 0.1798 0.3726 0.3726 0.4892 0.4892 0.5653 0.5653 0.7402 0.7402 0.9257 0.9257 0.9801 0.9801 2.6361 2.6361 2.7848 2.7848 3.0376 3.0376 6.1607 6.1607 6.3232 6.3232 12.5223 12.5223 12.8281 12.8281 13.2616 13.2616 13.6763 13.6763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0546-0.3448 ( 5340 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0158 -44.0158 -23.8898 -23.8898 -19.3868 -19.3868 -19.1444 -19.1444 -19.0737 -19.0737 -18.8447 -18.8447 -18.7973 -18.7973 -18.6632 -18.6632 -7.5796 -7.5796 -7.3314 -7.3314 -7.2913 -7.2913 -3.6463 -3.6463 -3.4488 -3.4488 -2.6791 -2.6791 -2.5140 -2.5140 -2.1933 -2.1933 -1.9802 -1.9802 -1.1236 -1.1236 -0.8817 -0.8817 -0.6821 -0.6821 -0.1810 -0.1810 0.0898 0.0898 0.2138 0.2138 0.4000 0.4000 0.4930 0.4930 0.6034 0.6034 0.6972 0.6972 0.9095 0.9095 0.9761 0.9761 2.6278 2.6278 2.7774 2.7774 3.0321 3.0321 6.1117 6.1117 6.3336 6.3336 11.9970 11.9970 13.0977 13.0977 13.5852 13.5852 13.7846 13.7846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 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 = 0.4000 0.0546-0.1405 ( 5354 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8915 -23.8915 -19.4396 -19.4396 -19.1237 -19.1237 -19.0781 -19.0781 -18.8361 -18.8361 -18.7418 -18.7418 -18.6828 -18.6828 -7.5821 -7.5821 -7.3331 -7.3331 -7.2991 -7.2991 -3.5693 -3.5693 -3.4598 -3.4598 -2.6811 -2.6811 -2.5163 -2.5163 -2.3059 -2.3059 -1.9859 -1.9859 -1.0967 -1.0967 -0.8881 -0.8881 -0.6993 -0.6993 -0.1069 -0.1069 0.0507 0.0507 0.2225 0.2225 0.3808 0.3808 0.4659 0.4659 0.5922 0.5922 0.7642 0.7642 0.8920 0.8920 0.9865 0.9865 2.6499 2.6499 2.8253 2.8253 2.9886 2.9886 6.1787 6.1787 6.3187 6.3187 11.3622 11.3622 12.9840 12.9840 13.5365 13.5365 13.8301 13.8301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0016 0.0016 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 = 0.4000 0.2564 0.0959 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8913 -23.8913 -19.4372 -19.4372 -19.1128 -19.1128 -19.0714 -19.0714 -18.8413 -18.8413 -18.7617 -18.7617 -18.6804 -18.6804 -7.5828 -7.5828 -7.3350 -7.3350 -7.2963 -7.2963 -3.4954 -3.4954 -3.4840 -3.4840 -2.6185 -2.6185 -2.5556 -2.5556 -2.2927 -2.2927 -1.9439 -1.9439 -1.0493 -1.0493 -0.9446 -0.9446 -0.8231 -0.8231 -0.1079 -0.1079 0.0650 0.0650 0.2306 0.2306 0.2730 0.2730 0.4437 0.4437 0.5856 0.5856 0.7504 0.7504 0.9277 0.9277 1.0063 1.0063 2.6738 2.6738 2.8114 2.8114 3.0086 3.0086 6.2686 6.2686 6.2884 6.2884 11.8383 11.8383 12.6068 12.6068 13.3733 13.3733 13.5726 13.5726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0004 0.0004 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 = 0.4000 0.2564 0.3002 ( 5348 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0158 -44.0158 -23.8902 -23.8902 -19.4014 -19.4014 -19.1132 -19.1132 -19.0805 -19.0805 -18.8400 -18.8400 -18.7656 -18.7656 -18.7112 -18.7112 -7.5807 -7.5807 -7.3322 -7.3322 -7.2960 -7.2960 -3.4828 -3.4828 -3.4533 -3.4533 -2.6337 -2.6337 -2.5162 -2.5162 -2.2938 -2.2938 -1.9160 -1.9160 -1.0543 -1.0543 -0.9658 -0.9658 -0.8475 -0.8475 -0.0918 -0.0918 0.1086 0.1086 0.1498 0.1498 0.3049 0.3049 0.3473 0.3473 0.4523 0.4523 0.8579 0.8579 0.9335 0.9335 0.9992 0.9992 2.7104 2.7104 2.8063 2.8063 2.9886 2.9886 6.2972 6.2972 6.3283 6.3283 12.3238 12.3238 12.6461 12.6461 13.4903 13.4903 13.6742 13.6742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0016 0.0016 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 = 0.4000 0.2564 0.5046 ( 5339 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0158 -44.0158 -23.8886 -23.8886 -19.3541 -19.3541 -19.1394 -19.1394 -19.0970 -19.0970 -18.8431 -18.8431 -18.7854 -18.7854 -18.6969 -18.6969 -7.5826 -7.5826 -7.3347 -7.3347 -7.2958 -7.2958 -3.5719 -3.5719 -3.4669 -3.4669 -2.6656 -2.6656 -2.4536 -2.4536 -2.2041 -2.2041 -1.9639 -1.9639 -1.0619 -1.0619 -0.9171 -0.9171 -0.7492 -0.7492 -0.1709 -0.1709 0.0427 0.0427 0.2080 0.2080 0.2912 0.2912 0.3677 0.3677 0.5245 0.5245 0.8379 0.8379 0.9346 0.9346 0.9866 0.9866 2.6811 2.6811 2.8006 2.8006 3.0087 3.0087 6.1939 6.1939 6.3095 6.3095 12.7393 12.7393 13.1918 13.1918 13.4179 13.4181 13.5981 13.5983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0004 0.0004 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 = 0.4000 0.2564-0.3129 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0158 -44.0158 -23.8887 -23.8887 -19.3646 -19.3646 -19.1517 -19.1517 -19.1082 -19.1082 -18.8354 -18.8354 -18.7646 -18.7646 -18.6869 -18.6869 -7.5858 -7.5858 -7.3390 -7.3390 -7.2963 -7.2963 -3.6278 -3.6278 -3.5083 -3.5083 -2.6209 -2.6209 -2.4735 -2.4735 -2.2005 -2.2005 -2.0409 -2.0409 -1.0436 -1.0436 -0.8616 -0.8616 -0.6617 -0.6617 -0.1802 -0.1802 0.1260 0.1260 0.2127 0.2127 0.3295 0.3295 0.3813 0.3813 0.5827 0.5827 0.7753 0.7753 0.9046 0.9046 0.9670 0.9670 2.6846 2.6846 2.7939 2.7939 3.0126 3.0126 6.1032 6.1032 6.2580 6.2580 12.2700 12.2700 13.1448 13.1448 13.4644 13.4644 13.7762 13.7762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0003 0.0003 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 = 0.4000 0.2564-0.1085 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8903 -23.8903 -19.4172 -19.4172 -19.1298 -19.1298 -19.1010 -19.1010 -18.8293 -18.8293 -18.7370 -18.7370 -18.6903 -18.6903 -7.5858 -7.5858 -7.3387 -7.3387 -7.2972 -7.2972 -3.5785 -3.5785 -3.5177 -3.5177 -2.5860 -2.5860 -2.5148 -2.5148 -2.3247 -2.3247 -2.0259 -2.0259 -1.0074 -1.0074 -0.8493 -0.8493 -0.7000 -0.7000 -0.1193 -0.1193 0.1351 0.1351 0.2738 0.2738 0.3073 0.3073 0.4327 0.4327 0.4794 0.4794 0.7770 0.7770 0.8896 0.8896 0.9712 0.9712 2.7067 2.7067 2.8094 2.8094 2.9940 2.9940 6.1505 6.1505 6.2430 6.2430 11.8077 11.8077 12.8681 12.8681 13.4871 13.4871 13.6701 13.6701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0010 0.0010 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 = 0.4000 0.4583 0.1278 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0158 -44.0158 -23.8897 -23.8897 -19.3846 -19.3846 -19.1372 -19.1372 -19.0723 -19.0723 -18.8491 -18.8491 -18.8011 -18.8011 -18.6676 -18.6676 -7.5802 -7.5802 -7.3325 -7.3325 -7.2895 -7.2895 -3.6125 -3.6125 -3.4538 -3.4538 -2.6661 -2.6661 -2.4989 -2.4989 -2.1980 -2.1980 -1.9641 -1.9641 -1.1149 -1.1149 -0.8838 -0.8838 -0.7332 -0.7332 -0.1606 -0.1606 0.0342 0.0342 0.1798 0.1798 0.3726 0.3726 0.4892 0.4892 0.5653 0.5653 0.7402 0.7402 0.9257 0.9257 0.9801 0.9801 2.6361 2.6361 2.7848 2.7848 3.0376 3.0376 6.1607 6.1607 6.3232 6.3232 12.5223 12.5223 12.8281 12.8281 13.2616 13.2616 13.6763 13.6763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4583 0.3322 ( 5339 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0158 -44.0158 -23.8886 -23.8886 -19.3541 -19.3541 -19.1394 -19.1394 -19.0970 -19.0970 -18.8431 -18.8431 -18.7855 -18.7855 -18.6969 -18.6969 -7.5826 -7.5826 -7.3347 -7.3347 -7.2958 -7.2958 -3.5719 -3.5719 -3.4669 -3.4669 -2.6656 -2.6656 -2.4536 -2.4536 -2.2041 -2.2041 -1.9639 -1.9639 -1.0619 -1.0619 -0.9171 -0.9171 -0.7492 -0.7492 -0.1709 -0.1709 0.0427 0.0427 0.2080 0.2080 0.2912 0.2912 0.3677 0.3677 0.5245 0.5245 0.8379 0.8379 0.9346 0.9346 0.9866 0.9866 2.6811 2.6811 2.8006 2.8006 3.0087 3.0087 6.1939 6.1939 6.3095 6.3095 12.7393 12.7393 13.1918 13.1918 13.4179 13.4179 13.5981 13.5981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0004 0.0004 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 = 0.4000 0.4583 0.5366 ( 5363 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0253 -44.0253 -44.0158 -44.0158 -23.8869 -23.8869 -19.3164 -19.3164 -19.1476 -19.1476 -19.1472 -19.1472 -18.8416 -18.8416 -18.7468 -18.7468 -18.7171 -18.7171 -7.5927 -7.5927 -7.3463 -7.3463 -7.3047 -7.3047 -3.5730 -3.5730 -3.5553 -3.5553 -2.6499 -2.6499 -2.2886 -2.2886 -2.1915 -2.1915 -2.0362 -2.0362 -1.0739 -1.0739 -0.8074 -0.8074 -0.7635 -0.7635 -0.1402 -0.1402 -0.0890 -0.0890 0.1056 0.1056 0.3918 0.3918 0.4075 0.4075 0.5470 0.5470 0.8619 0.8619 0.9427 0.9427 0.9628 0.9628 2.6791 2.6791 2.8464 2.8464 2.9984 2.9984 6.1700 6.1700 6.1754 6.1754 13.1769 13.1769 13.1881 13.1881 13.1904 13.1904 14.0827 14.0827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9817 0.9817 0.0008 0.0008 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 = 0.4000 0.4583-0.2809 ( 5391 PWs) bands (ev): -77.3856 -77.3856 -47.9338 -47.9338 -44.0253 -44.0253 -44.0158 -44.0158 -23.8869 -23.8869 -19.3272 -19.3272 -19.1586 -19.1586 -19.1508 -19.1508 -18.8346 -18.8346 -18.7365 -18.7365 -18.7058 -18.7058 -7.5964 -7.5964 -7.3511 -7.3511 -7.3042 -7.3042 -3.6120 -3.6120 -3.5945 -3.5945 -2.5901 -2.5901 -2.2922 -2.2922 -2.1920 -2.1920 -2.0933 -2.0933 -1.0777 -1.0777 -0.7866 -0.7866 -0.7282 -0.7282 -0.1055 -0.1055 -0.0406 -0.0406 0.1475 0.1475 0.3809 0.3809 0.4107 0.4107 0.6393 0.6393 0.7864 0.7864 0.9198 0.9198 0.9427 0.9427 2.6892 2.6892 2.8451 2.8451 3.0003 3.0003 6.1004 6.1004 6.1266 6.1266 12.8088 12.8088 13.0810 13.0810 13.3963 13.3963 14.0101 14.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9834 0.9834 0.0007 0.0007 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 = 0.4000 0.4583-0.0765 ( 5353 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0253 -44.0253 -44.0158 -44.0158 -23.8886 -23.8886 -19.3698 -19.3698 -19.1445 -19.1445 -19.1195 -19.1195 -18.8332 -18.8332 -18.7627 -18.7627 -18.6807 -18.6807 -7.5884 -7.5884 -7.3420 -7.3420 -7.2954 -7.2954 -3.6285 -3.6285 -3.5370 -3.5370 -2.5889 -2.5889 -2.4446 -2.4446 -2.2276 -2.2276 -2.0648 -2.0648 -1.0085 -1.0085 -0.8375 -0.8375 -0.6844 -0.6844 -0.0980 -0.0980 0.0363 0.0363 0.2102 0.2102 0.3401 0.3401 0.3974 0.3974 0.5593 0.5593 0.7974 0.7974 0.8809 0.8809 0.9620 0.9620 2.6989 2.6989 2.8028 2.8028 3.0135 3.0135 6.1169 6.1169 6.1936 6.1936 12.5672 12.5672 13.0263 13.0263 13.1054 13.1055 13.8464 13.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0002 0.0002 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 = 0.4000-0.3491 0.0000 ( 5340 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0158 -44.0158 -23.8898 -23.8898 -19.3868 -19.3868 -19.1444 -19.1444 -19.0738 -19.0738 -18.8447 -18.8447 -18.7973 -18.7973 -18.6632 -18.6632 -7.5796 -7.5796 -7.3314 -7.3314 -7.2913 -7.2913 -3.6463 -3.6463 -3.4488 -3.4488 -2.6791 -2.6791 -2.5140 -2.5140 -2.1933 -2.1933 -1.9802 -1.9802 -1.1236 -1.1236 -0.8817 -0.8817 -0.6821 -0.6821 -0.1810 -0.1810 0.0898 0.0898 0.2138 0.2138 0.4000 0.4000 0.4930 0.4930 0.6034 0.6034 0.6972 0.6972 0.9095 0.9095 0.9761 0.9761 2.6278 2.6278 2.7774 2.7774 3.0321 3.0321 6.1117 6.1117 6.3336 6.3336 11.9970 11.9970 13.0977 13.0977 13.5852 13.5852 13.7846 13.7846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 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 = 0.4000-0.3491 0.2044 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0158 -44.0158 -23.8887 -23.8887 -19.3662 -19.3662 -19.1481 -19.1481 -19.1077 -19.1077 -18.8361 -18.8361 -18.7729 -18.7729 -18.6804 -18.6804 -7.5858 -7.5858 -7.3387 -7.3387 -7.2967 -7.2967 -3.6308 -3.6308 -3.5055 -3.5055 -2.6341 -2.6341 -2.4447 -2.4447 -2.2183 -2.2183 -2.0371 -2.0371 -1.0122 -1.0122 -0.8969 -0.8969 -0.6866 -0.6866 -0.1274 -0.1274 0.0996 0.0996 0.2232 0.2232 0.2955 0.2955 0.4133 0.4133 0.5734 0.5734 0.7971 0.7971 0.8865 0.8865 0.9637 0.9637 2.6826 2.6826 2.8067 2.8067 3.0034 3.0034 6.1109 6.1109 6.2485 6.2485 12.2833 12.2833 13.1074 13.1074 13.6081 13.6081 13.8038 13.8038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0005 0.0005 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 = 0.4000-0.3491 0.4087 ( 5391 PWs) bands (ev): -77.3856 -77.3856 -47.9338 -47.9338 -44.0253 -44.0253 -44.0158 -44.0158 -23.8869 -23.8869 -19.3272 -19.3272 -19.1586 -19.1586 -19.1508 -19.1508 -18.8346 -18.8346 -18.7365 -18.7365 -18.7058 -18.7058 -7.5964 -7.5964 -7.3511 -7.3511 -7.3042 -7.3042 -3.6120 -3.6120 -3.5945 -3.5945 -2.5901 -2.5901 -2.2922 -2.2922 -2.1920 -2.1920 -2.0933 -2.0933 -1.0777 -1.0777 -0.7866 -0.7866 -0.7282 -0.7282 -0.1055 -0.1055 -0.0406 -0.0406 0.1475 0.1475 0.3809 0.3809 0.4107 0.4107 0.6393 0.6393 0.7863 0.7863 0.9198 0.9198 0.9427 0.9427 2.6892 2.6892 2.8451 2.8451 3.0003 3.0003 6.1004 6.1004 6.1266 6.1266 12.8088 12.8088 13.0810 13.0810 13.3963 13.3963 14.0101 14.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9834 0.9834 0.0007 0.0007 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 = 0.4000-0.3491-0.4087 ( 5391 PWs) bands (ev): -77.3856 -77.3856 -47.9338 -47.9338 -44.0253 -44.0253 -44.0158 -44.0158 -23.8869 -23.8869 -19.3272 -19.3272 -19.1586 -19.1586 -19.1508 -19.1508 -18.8346 -18.8346 -18.7365 -18.7365 -18.7058 -18.7058 -7.5964 -7.5964 -7.3511 -7.3511 -7.3042 -7.3042 -3.6120 -3.6120 -3.5945 -3.5945 -2.5901 -2.5901 -2.2922 -2.2922 -2.1920 -2.1920 -2.0933 -2.0933 -1.0777 -1.0777 -0.7866 -0.7866 -0.7282 -0.7282 -0.1055 -0.1055 -0.0406 -0.0406 0.1475 0.1475 0.3808 0.3808 0.4107 0.4107 0.6393 0.6393 0.7863 0.7863 0.9198 0.9198 0.9427 0.9427 2.6892 2.6892 2.8451 2.8451 3.0003 3.0003 6.1004 6.1004 6.1266 6.1266 12.8088 12.8088 13.0810 13.0810 13.3963 13.3963 14.0101 14.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9834 0.9834 0.0007 0.0007 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 = 0.4000-0.3491-0.2044 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0158 -44.0158 -23.8887 -23.8887 -19.3646 -19.3646 -19.1517 -19.1517 -19.1082 -19.1082 -18.8354 -18.8354 -18.7646 -18.7646 -18.6869 -18.6869 -7.5858 -7.5858 -7.3390 -7.3390 -7.2963 -7.2963 -3.6277 -3.6277 -3.5083 -3.5083 -2.6209 -2.6209 -2.4735 -2.4735 -2.2005 -2.2005 -2.0409 -2.0409 -1.0436 -1.0436 -0.8616 -0.8616 -0.6617 -0.6617 -0.1802 -0.1802 0.1260 0.1260 0.2126 0.2126 0.3295 0.3295 0.3813 0.3813 0.5827 0.5827 0.7752 0.7752 0.9046 0.9046 0.9670 0.9670 2.6846 2.6846 2.7939 2.7939 3.0126 3.0126 6.1032 6.1032 6.2580 6.2580 12.2699 12.2699 13.1448 13.1448 13.4644 13.4644 13.7761 13.7762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0003 0.0003 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 = 0.4000-0.1473 0.0320 ( 5354 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8915 -23.8915 -19.4404 -19.4404 -19.1211 -19.1211 -19.0775 -19.0775 -18.8354 -18.8354 -18.7541 -18.7541 -18.6735 -18.6735 -7.5821 -7.5821 -7.3333 -7.3333 -7.2989 -7.2989 -3.5525 -3.5525 -3.4778 -3.4778 -2.6319 -2.6319 -2.5746 -2.5746 -2.2959 -2.2959 -1.9972 -1.9972 -1.0299 -1.0299 -0.8832 -0.8832 -0.8049 -0.8049 -0.0351 -0.0351 0.1020 0.1020 0.2430 0.2430 0.2883 0.2883 0.4696 0.4696 0.5943 0.5943 0.7157 0.7157 0.9274 0.9274 0.9858 0.9858 2.6720 2.6720 2.7956 2.7956 2.9988 2.9988 6.2062 6.2062 6.2873 6.2873 11.3944 11.3944 12.9910 12.9910 13.6052 13.6052 13.8220 13.8220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0007 0.0007 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 = 0.4000-0.1473 0.2363 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8903 -23.8903 -19.4182 -19.4182 -19.1212 -19.1212 -19.1064 -19.1064 -18.8345 -18.8345 -18.7372 -18.7372 -18.6869 -18.6869 -7.5858 -7.5858 -7.3387 -7.3387 -7.2973 -7.2973 -3.5655 -3.5655 -3.5327 -3.5327 -2.5828 -2.5828 -2.5135 -2.5135 -2.3150 -2.3150 -2.0406 -2.0406 -0.9685 -0.9685 -0.8352 -0.8352 -0.7821 -0.7821 -0.0727 -0.0727 0.1469 0.1469 0.2638 0.2638 0.3169 0.3169 0.4020 0.4020 0.4833 0.4833 0.7705 0.7705 0.9100 0.9100 0.9563 0.9563 2.7154 2.7154 2.8053 2.8053 2.9916 2.9916 6.1761 6.1761 6.2140 6.2140 11.8326 11.8326 12.8940 12.8940 13.4292 13.4293 13.7139 13.7140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0012 0.0012 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 = 0.4000-0.1473 0.4407 ( 5353 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0253 -44.0253 -44.0158 -44.0158 -23.8886 -23.8886 -19.3698 -19.3698 -19.1445 -19.1445 -19.1195 -19.1195 -18.8332 -18.8332 -18.7627 -18.7627 -18.6807 -18.6807 -7.5884 -7.5884 -7.3420 -7.3420 -7.2954 -7.2954 -3.6285 -3.6285 -3.5370 -3.5370 -2.5889 -2.5889 -2.4446 -2.4446 -2.2276 -2.2276 -2.0648 -2.0648 -1.0085 -1.0085 -0.8375 -0.8375 -0.6844 -0.6844 -0.0980 -0.0980 0.0363 0.0363 0.2102 0.2102 0.3401 0.3401 0.3975 0.3975 0.5593 0.5593 0.7975 0.7975 0.8809 0.8809 0.9620 0.9620 2.6989 2.6989 2.8028 2.8028 3.0135 3.0135 6.1169 6.1169 6.1936 6.1936 12.5672 12.5672 13.0263 13.0263 13.1054 13.1054 13.8464 13.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0002 0.0002 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 = 0.4000-0.1473-0.3768 ( 5350 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0158 -44.0158 -23.8887 -23.8887 -19.3662 -19.3662 -19.1482 -19.1482 -19.1076 -19.1076 -18.8361 -18.8361 -18.7729 -18.7729 -18.6804 -18.6804 -7.5858 -7.5858 -7.3387 -7.3387 -7.2967 -7.2967 -3.6308 -3.6308 -3.5055 -3.5055 -2.6341 -2.6341 -2.4447 -2.4447 -2.2183 -2.2183 -2.0371 -2.0371 -1.0122 -1.0122 -0.8969 -0.8969 -0.6866 -0.6866 -0.1274 -0.1274 0.0995 0.0995 0.2232 0.2232 0.2955 0.2955 0.4133 0.4133 0.5734 0.5734 0.7971 0.7971 0.8865 0.8865 0.9637 0.9637 2.6826 2.6826 2.8067 2.8067 3.0034 3.0034 6.1109 6.1109 6.2485 6.2485 12.2833 12.2833 13.1074 13.1074 13.6081 13.6081 13.8038 13.8038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0005 0.0005 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 = 0.4000-0.1473-0.1724 ( 5347 PWs) bands (ev): -77.3855 -77.3855 -47.9338 -47.9338 -44.0252 -44.0252 -44.0157 -44.0157 -23.8905 -23.8905 -19.4106 -19.4106 -19.1315 -19.1315 -19.0920 -19.0920 -18.8226 -18.8226 -18.7576 -18.7576 -18.6919 -18.6919 -7.5818 -7.5818 -7.3328 -7.3328 -7.2994 -7.2994 -3.5559 -3.5559 -3.4938 -3.4938 -2.6362 -2.6362 -2.5341 -2.5341 -2.2966 -2.2966 -2.0165 -2.0165 -1.0131 -1.0131 -0.9137 -0.9137 -0.7115 -0.7115 -0.0060 -0.0060 0.1367 0.1367 0.1666 0.1666 0.3215 0.3215 0.3981 0.3981 0.4934 0.4934 0.8185 0.8185 0.9012 0.9012 0.9700 0.9700 2.7006 2.7006 2.7990 2.7990 2.9800 2.9800 6.1870 6.1870 6.2875 6.2875 11.5769 11.5769 13.2823 13.2823 13.4279 13.4279 13.8658 13.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.9006 ev ! total energy = -577.63439120 Ry Harris-Foulkes estimate = -577.63439120 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -362.25289045 Ry hartree contribution = 210.61972193 Ry xc contribution = -98.10435053 Ry ewald contribution = -327.89681247 Ry smearing contrib. (-TS) = -0.00005969 Ry convergence has been achieved in 12 iterations Writing output data file KRhF6.save init_run : 3.76s CPU 3.96s WALL ( 1 calls) electrons : 150.43s CPU 153.08s WALL ( 1 calls) Called by init_run: wfcinit : 3.34s CPU 3.45s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 129.20s CPU 131.52s WALL ( 12 calls) sum_band : 20.00s CPU 20.22s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 1.15s CPU 1.18s WALL ( 13 calls) mix_rho : 0.05s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.44s WALL ( 1575 calls) cegterg : 125.36s CPU 126.93s WALL ( 756 calls) Called by sum_band: sum_band:bec : 2.22s CPU 2.24s WALL ( 756 calls) addusdens : 1.04s CPU 1.05s WALL ( 12 calls) Called by *egterg: h_psi : 77.94s CPU 79.36s WALL ( 3094 calls) s_psi : 4.96s CPU 4.81s WALL ( 3094 calls) g_psi : 0.20s CPU 0.17s WALL ( 2275 calls) cdiaghg : 30.75s CPU 31.13s WALL ( 3031 calls) cegterg:over : 4.96s CPU 4.88s WALL ( 2275 calls) cegterg:upda : 3.75s CPU 3.68s WALL ( 2275 calls) cegterg:last : 1.41s CPU 1.45s WALL ( 756 calls) cdiaghg:chol : 1.84s CPU 1.83s WALL ( 3031 calls) cdiaghg:inve : 1.28s CPU 1.24s WALL ( 3031 calls) cdiaghg:para : 2.02s CPU 2.21s WALL ( 6062 calls) Called by h_psi: h_psi:vloc : 68.17s CPU 69.27s WALL ( 3094 calls) h_psi:vnl : 9.39s CPU 9.68s WALL ( 3094 calls) add_vuspsi : 4.74s CPU 4.73s WALL ( 3094 calls) General routines calbec : 6.42s CPU 6.76s WALL ( 3850 calls) fft : 0.14s CPU 0.14s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 76.64s CPU 77.72s WALL ( 750524 calls) interpolate : 0.05s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 25.43s CPU 26.07s WALL ( 751011 calls) PWSCF : 2m41.22s CPU 2m49.20s WALL This run was terminated on: 18: 3:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=