Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:30 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 35 10 2267 991 161 Max 61 36 11 2273 1012 165 Sum 4383 2527 765 163453 72175 11701 bravais-lattice index = 14 lattice parameter (alat) = 15.4955 a.u. unit-cell volume = 1659.8581 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 15.495486 celldm(2)= 1.000000 celldm(3)= 0.691428 celldm(4)= 0.156983 celldm(5)= 0.156983 celldm(6)= -0.706800 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.706800 0.707414 0.000000 ) a(3) = ( 0.108542 0.261884 0.630641 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.999132 -0.587021 ) b(2) = ( 0.000000 1.413600 -0.587021 ) b(3) = ( 0.000000 0.000000 1.585689 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 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 0.3171379), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.6342758), wk = 0.0160000 k( 4) = ( 0.0000000 0.2827200 -0.1174042), wk = 0.0160000 k( 5) = ( 0.0000000 0.2827200 0.1997337), wk = 0.0160000 k( 6) = ( 0.0000000 0.2827200 0.5168716), wk = 0.0160000 k( 7) = ( 0.0000000 0.2827200 -0.7516799), wk = 0.0160000 k( 8) = ( 0.0000000 0.2827200 -0.4345420), wk = 0.0160000 k( 9) = ( 0.0000000 0.5654399 -0.2348083), wk = 0.0160000 k( 10) = ( 0.0000000 0.5654399 0.0823296), wk = 0.0160000 k( 11) = ( 0.0000000 0.5654399 0.3994675), wk = 0.0160000 k( 12) = ( 0.0000000 0.5654399 -0.8690841), wk = 0.0160000 k( 13) = ( 0.0000000 0.5654399 -0.5519462), wk = 0.0160000 k( 14) = ( 0.2000000 0.1998264 -0.1174042), wk = 0.0160000 k( 15) = ( 0.2000000 0.1998264 0.1997337), wk = 0.0160000 k( 16) = ( 0.2000000 0.1998264 0.5168716), wk = 0.0160000 k( 17) = ( 0.2000000 0.1998264 -0.7516799), wk = 0.0160000 k( 18) = ( 0.2000000 0.1998264 -0.4345420), wk = 0.0160000 k( 19) = ( 0.2000000 0.4825463 -0.2348083), wk = 0.0160000 k( 20) = ( 0.2000000 0.4825463 0.0823296), wk = 0.0160000 k( 21) = ( 0.2000000 0.4825463 0.3994675), wk = 0.0160000 k( 22) = ( 0.2000000 0.4825463 -0.8690841), wk = 0.0160000 k( 23) = ( 0.2000000 0.4825463 -0.5519462), wk = 0.0160000 k( 24) = ( 0.2000000 0.7652663 -0.3522125), wk = 0.0160000 k( 25) = ( 0.2000000 0.7652663 -0.0350746), wk = 0.0160000 k( 26) = ( 0.2000000 0.7652663 0.2820633), wk = 0.0160000 k( 27) = ( 0.2000000 0.7652663 -0.9864882), wk = 0.0160000 k( 28) = ( 0.2000000 0.7652663 -0.6693503), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3656136 0.1174042), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3656136 0.4345420), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3656136 0.7516799), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3656136 -0.5168716), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3656136 -0.1997337), wk = 0.0160000 k( 34) = ( 0.2000000 -0.0828936 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.0828936 0.3171379), wk = 0.0160000 k( 36) = ( 0.2000000 -0.0828936 0.6342758), wk = 0.0160000 k( 37) = ( 0.2000000 -0.0828936 -0.6342758), wk = 0.0160000 k( 38) = ( 0.2000000 -0.0828936 -0.3171379), wk = 0.0160000 k( 39) = ( 0.4000000 0.3996528 -0.2348083), wk = 0.0160000 k( 40) = ( 0.4000000 0.3996528 0.0823296), wk = 0.0160000 k( 41) = ( 0.4000000 0.3996528 0.3994675), wk = 0.0160000 k( 42) = ( 0.4000000 0.3996528 -0.8690841), wk = 0.0160000 k( 43) = ( 0.4000000 0.3996528 -0.5519462), wk = 0.0160000 k( 44) = ( 0.4000000 0.6823727 -0.3522125), wk = 0.0160000 k( 45) = ( 0.4000000 0.6823727 -0.0350746), wk = 0.0160000 k( 46) = ( 0.4000000 0.6823727 0.2820633), wk = 0.0160000 k( 47) = ( 0.4000000 0.6823727 -0.9864882), wk = 0.0160000 k( 48) = ( 0.4000000 0.6823727 -0.6693503), wk = 0.0160000 k( 49) = ( 0.4000000 0.9650927 -0.4696166), wk = 0.0160000 k( 50) = ( 0.4000000 0.9650927 -0.1524787), wk = 0.0160000 k( 51) = ( 0.4000000 0.9650927 0.1646592), wk = 0.0160000 k( 52) = ( 0.4000000 0.9650927 -1.1038924), wk = 0.0160000 k( 53) = ( 0.4000000 0.9650927 -0.7867545), wk = 0.0160000 k( 54) = ( 0.4000000 -0.1657872 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.1657872 0.3171379), wk = 0.0160000 k( 56) = ( 0.4000000 -0.1657872 0.6342758), wk = 0.0160000 k( 57) = ( 0.4000000 -0.1657872 -0.6342758), wk = 0.0160000 k( 58) = ( 0.4000000 -0.1657872 -0.3171379), wk = 0.0160000 k( 59) = ( 0.4000000 0.1169328 -0.1174042), wk = 0.0160000 k( 60) = ( 0.4000000 0.1169328 0.1997337), wk = 0.0160000 k( 61) = ( 0.4000000 0.1169328 0.5168716), wk = 0.0160000 k( 62) = ( 0.4000000 0.1169328 -0.7516799), wk = 0.0160000 k( 63) = ( 0.4000000 0.1169328 -0.4345420), 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: 163453 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 72175 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 254, 124) NL pseudopotentials 0.59 Mb ( 127, 304) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2272) G-vector shells 0.02 Mb ( 2161) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.92 Mb ( 254, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.15 Mb ( 304, 2, 124) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 103.99021, renormalised to 104.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 22.1 secs per-process dynamical memory: 84.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.0 total cpu time spent up to now is 84.5 secs total energy = -578.21287924 Ry Harris-Foulkes estimate = -580.42091291 Ry estimated scf accuracy < 3.06303615 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 5.4 total cpu time spent up to now is 140.1 secs total energy = -577.31163668 Ry Harris-Foulkes estimate = -583.22850411 Ry estimated scf accuracy < 19.94903773 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 3.7 total cpu time spent up to now is 179.1 secs total energy = -579.21342150 Ry Harris-Foulkes estimate = -580.35208754 Ry estimated scf accuracy < 3.27435857 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 3.0 total cpu time spent up to now is 213.1 secs total energy = -579.62621104 Ry Harris-Foulkes estimate = -579.77352201 Ry estimated scf accuracy < 3.57222313 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 1.0 total cpu time spent up to now is 240.0 secs total energy = -579.69459598 Ry Harris-Foulkes estimate = -579.89350142 Ry estimated scf accuracy < 6.38735546 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 1.0 total cpu time spent up to now is 267.2 secs total energy = -579.75606016 Ry Harris-Foulkes estimate = -579.78938819 Ry estimated scf accuracy < 0.20574244 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 9.7 total cpu time spent up to now is 337.3 secs total energy = -579.82899359 Ry Harris-Foulkes estimate = -579.87553800 Ry estimated scf accuracy < 0.40966241 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 1.1 total cpu time spent up to now is 364.5 secs total energy = -579.84897152 Ry Harris-Foulkes estimate = -579.85919425 Ry estimated scf accuracy < 0.05943211 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 1.7 total cpu time spent up to now is 393.2 secs total energy = -579.85189763 Ry Harris-Foulkes estimate = -579.85620789 Ry estimated scf accuracy < 0.05966928 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 1.0 total cpu time spent up to now is 420.1 secs total energy = -579.85006052 Ry Harris-Foulkes estimate = -579.85379332 Ry estimated scf accuracy < 0.01328892 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 9.3 total cpu time spent up to now is 474.8 secs total energy = -579.85327434 Ry Harris-Foulkes estimate = -579.85430190 Ry estimated scf accuracy < 0.02423374 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.28E-05, avg # of iterations = 1.6 total cpu time spent up to now is 503.1 secs total energy = -579.85194693 Ry Harris-Foulkes estimate = -579.85395574 Ry estimated scf accuracy < 0.01907266 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 3.0 total cpu time spent up to now is 536.1 secs total energy = -579.85309465 Ry Harris-Foulkes estimate = -579.85398578 Ry estimated scf accuracy < 0.00263870 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.54E-06, avg # of iterations = 11.3 total cpu time spent up to now is 595.5 secs total energy = -579.85328974 Ry Harris-Foulkes estimate = -579.85342655 Ry estimated scf accuracy < 0.00080367 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.73E-07, avg # of iterations = 4.3 total cpu time spent up to now is 631.6 secs total energy = -579.85332286 Ry Harris-Foulkes estimate = -579.85338312 Ry estimated scf accuracy < 0.00245568 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 7.73E-07, avg # of iterations = 1.3 total cpu time spent up to now is 659.5 secs total energy = -579.85329741 Ry Harris-Foulkes estimate = -579.85335884 Ry estimated scf accuracy < 0.00022996 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.21E-07, avg # of iterations = 4.3 total cpu time spent up to now is 698.6 secs total energy = -579.85333759 Ry Harris-Foulkes estimate = -579.85334969 Ry estimated scf accuracy < 0.00006574 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-08, avg # of iterations = 4.3 total cpu time spent up to now is 739.6 secs total energy = -579.85335257 Ry Harris-Foulkes estimate = -579.85335457 Ry estimated scf accuracy < 0.00001167 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 3.6 total cpu time spent up to now is 776.5 secs total energy = -579.85335285 Ry Harris-Foulkes estimate = -579.85335465 Ry estimated scf accuracy < 0.00000361 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-09, avg # of iterations = 4.6 total cpu time spent up to now is 825.0 secs total energy = -579.85335408 Ry Harris-Foulkes estimate = -579.85335423 Ry estimated scf accuracy < 0.00000056 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-10, avg # of iterations = 2.5 total cpu time spent up to now is 856.9 secs total energy = -579.85335416 Ry Harris-Foulkes estimate = -579.85335418 Ry estimated scf accuracy < 0.00000012 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 4.2 total cpu time spent up to now is 900.5 secs total energy = -579.85335418 Ry Harris-Foulkes estimate = -579.85335421 Ry estimated scf accuracy < 0.00000015 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 1.3 total cpu time spent up to now is 928.5 secs total energy = -579.85335419 Ry Harris-Foulkes estimate = -579.85335420 Ry estimated scf accuracy < 0.00000006 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-11, avg # of iterations = 1.6 total cpu time spent up to now is 956.7 secs total energy = -579.85335419 Ry Harris-Foulkes estimate = -579.85335420 Ry estimated scf accuracy < 0.00000005 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-11, avg # of iterations = 1.0 total cpu time spent up to now is 983.8 secs total energy = -579.85335419 Ry Harris-Foulkes estimate = -579.85335420 Ry estimated scf accuracy < 0.00000026 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-11, avg # of iterations = 3.5 total cpu time spent up to now is 1017.8 secs total energy = -579.85335420 Ry Harris-Foulkes estimate = -579.85335420 Ry estimated scf accuracy < 0.00000002 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-11, avg # of iterations = 1.1 total cpu time spent up to now is 1045.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8993 PWs) bands (ev): -36.7205 -36.7205 -36.7156 -36.7156 -21.8239 -21.8239 -21.7598 -21.7598 -18.4094 -18.4094 -18.3993 -18.3993 -18.1053 -18.1053 -17.9554 -17.9554 -17.8818 -17.8818 -17.6643 -17.6643 -17.5191 -17.5191 -17.4594 -17.4594 -17.3010 -17.3010 -17.1809 -17.1809 -17.0935 -17.0935 -17.0164 -17.0164 -13.9946 -13.9946 -13.8330 -13.8330 -13.8253 -13.8253 -13.8048 -13.8048 -7.4121 -7.4121 -6.9761 -6.9761 -5.1523 -5.1523 -4.8005 -4.8005 -4.7756 -4.7756 -4.5317 -4.5317 -4.5236 -4.5236 -4.2235 -4.2235 -2.2815 -2.2815 -1.9864 -1.9864 -1.9705 -1.9705 -1.6682 -1.6682 -1.4628 -1.4628 -1.4460 -1.4460 -1.3963 -1.3963 -1.1722 -1.1722 -1.0316 -1.0316 -0.9528 -0.9528 0.1279 0.1279 0.1429 0.1429 0.3007 0.3007 0.4748 0.4748 0.5251 0.5251 0.5979 0.5979 0.6681 0.6681 0.9048 0.9048 0.9559 0.9559 0.9990 0.9990 1.1038 1.1038 1.1769 1.1769 1.2146 1.2146 1.2371 1.2371 1.3413 1.3413 1.3618 1.3618 1.3654 1.3654 1.4891 1.4891 7.8352 7.8352 8.4225 8.4225 8.4368 8.4368 8.7714 8.7714 8.7754 8.7754 8.8383 8.8384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9802 0.9802 0.7557 0.7557 0.3712 0.3712 0.0003 0.0003 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3171 ( 9018 PWs) bands (ev): -36.7201 -36.7201 -36.7161 -36.7161 -21.8175 -21.8175 -21.7654 -21.7654 -18.4188 -18.4188 -18.3837 -18.3837 -18.1070 -18.1070 -17.9848 -17.9848 -17.8474 -17.8474 -17.6797 -17.6797 -17.5069 -17.5069 -17.4700 -17.4700 -17.2895 -17.2895 -17.1921 -17.1921 -17.0905 -17.0905 -17.0229 -17.0229 -13.9741 -13.9741 -13.8471 -13.8471 -13.8263 -13.8263 -13.8076 -13.8076 -7.3677 -7.3677 -7.0058 -7.0058 -5.1270 -5.1270 -4.8515 -4.8515 -4.7245 -4.7245 -4.5947 -4.5947 -4.4364 -4.4364 -4.2595 -4.2595 -2.2515 -2.2515 -2.0015 -2.0015 -1.9341 -1.9341 -1.6302 -1.6302 -1.4966 -1.4966 -1.4261 -1.4261 -1.3967 -1.3967 -1.1859 -1.1859 -1.0580 -1.0580 -0.9816 -0.9816 0.1999 0.1999 0.2370 0.2370 0.2933 0.2933 0.4696 0.4696 0.5053 0.5053 0.5695 0.5695 0.6671 0.6671 0.8366 0.8366 0.9729 0.9729 1.0142 1.0142 1.0719 1.0719 1.1314 1.1314 1.1986 1.1986 1.2287 1.2287 1.3026 1.3026 1.3342 1.3342 1.3421 1.3421 1.4446 1.4446 8.1602 8.1602 8.3814 8.3814 8.5177 8.5177 8.7085 8.7085 8.8463 8.8463 8.8777 8.8777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9089 0.9089 0.5233 0.5233 0.0048 0.0048 0.0005 0.0005 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 0.0000 0.0000 k = 0.0000 0.0000 0.6343 ( 8996 PWs) bands (ev): -36.7188 -36.7188 -36.7173 -36.7173 -21.8009 -21.8009 -21.7808 -21.7808 -18.4086 -18.4086 -18.3865 -18.3865 -18.0892 -18.0892 -18.0395 -18.0395 -17.7846 -17.7846 -17.7234 -17.7234 -17.4898 -17.4898 -17.4812 -17.4812 -17.2611 -17.2611 -17.2227 -17.2227 -17.0736 -17.0736 -17.0446 -17.0446 -13.9294 -13.9294 -13.8838 -13.8838 -13.8228 -13.8228 -13.8151 -13.8151 -7.2481 -7.2481 -7.1042 -7.1042 -5.0528 -5.0528 -4.9488 -4.9488 -4.6453 -4.6453 -4.6135 -4.6135 -4.3773 -4.3773 -4.3311 -4.3311 -2.1782 -2.1782 -2.0830 -2.0830 -1.7776 -1.7776 -1.5954 -1.5954 -1.5091 -1.5091 -1.3957 -1.3957 -1.3891 -1.3891 -1.3288 -1.3288 -1.0711 -1.0711 -1.0198 -1.0198 0.2824 0.2824 0.3002 0.3002 0.4585 0.4585 0.4708 0.4708 0.4777 0.4777 0.5205 0.5205 0.6571 0.6571 0.7403 0.7403 0.9344 0.9344 0.9692 0.9692 1.0562 1.0562 1.0628 1.0628 1.1417 1.1417 1.1761 1.1761 1.2708 1.2708 1.3057 1.3057 1.3423 1.3423 1.3865 1.3865 8.4290 8.4290 8.5706 8.5706 8.7159 8.7159 8.7854 8.7854 8.8490 8.8490 8.8928 8.8928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.9812 0.9812 0.0472 0.0472 0.0038 0.0038 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 0.0000 0.0000 k = 0.0000 0.2827-0.1174 ( 9030 PWs) bands (ev): -36.7201 -36.7201 -36.7161 -36.7161 -21.8289 -21.8289 -21.7776 -21.7776 -18.3525 -18.3525 -18.3219 -18.3219 -18.0800 -18.0800 -17.9305 -17.9305 -17.8594 -17.8594 -17.6732 -17.6732 -17.5184 -17.5184 -17.4705 -17.4705 -17.3015 -17.3015 -17.1953 -17.1953 -17.1740 -17.1740 -17.1107 -17.1107 -13.9767 -13.9767 -13.8539 -13.8539 -13.8187 -13.8187 -13.8037 -13.8037 -7.3712 -7.3712 -7.0147 -7.0147 -5.1165 -5.1165 -4.8624 -4.8624 -4.6931 -4.6931 -4.5328 -4.5328 -4.4888 -4.4888 -4.2515 -4.2515 -2.2071 -2.2071 -1.9530 -1.9530 -1.9344 -1.9344 -1.6671 -1.6671 -1.5338 -1.5338 -1.4476 -1.4476 -1.4278 -1.4278 -1.2070 -1.2070 -1.0203 -1.0203 -0.9641 -0.9641 0.0919 0.0919 0.1505 0.1505 0.3505 0.3505 0.4215 0.4215 0.4755 0.4755 0.5937 0.5937 0.6999 0.6999 0.8102 0.8102 0.9620 0.9620 1.0550 1.0550 1.0643 1.0643 1.2002 1.2002 1.2161 1.2161 1.2814 1.2814 1.3053 1.3053 1.3140 1.3140 1.3911 1.3911 1.4564 1.4564 8.1064 8.1064 8.4376 8.4376 8.4905 8.4905 8.7370 8.7371 8.8120 8.8121 8.8608 8.8609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8991 0.8991 0.7339 0.7339 0.0223 0.0223 0.0039 0.0039 0.0021 0.0021 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 0.0000 0.0000 k = 0.0000 0.2827 0.1997 ( 9021 PWs) bands (ev): -36.7205 -36.7205 -36.7157 -36.7157 -21.8329 -21.8329 -21.7729 -21.7729 -18.3648 -18.3648 -18.3021 -18.3021 -18.0791 -18.0791 -17.9443 -17.9443 -17.8630 -17.8630 -17.6753 -17.6753 -17.5108 -17.5108 -17.4620 -17.4620 -17.3087 -17.3087 -17.1888 -17.1888 -17.1650 -17.1650 -17.1268 -17.1268 -13.9768 -13.9768 -13.8552 -13.8552 -13.8187 -13.8187 -13.8067 -13.8067 -7.2847 -7.2847 -7.0888 -7.0888 -5.0405 -5.0405 -4.9572 -4.9572 -4.6631 -4.6631 -4.5799 -4.5799 -4.4760 -4.4760 -4.2401 -4.2401 -2.1958 -2.1958 -1.9334 -1.9334 -1.9303 -1.9303 -1.6464 -1.6464 -1.5457 -1.5457 -1.4260 -1.4260 -1.3867 -1.3867 -1.1860 -1.1860 -1.0607 -1.0607 -0.9834 -0.9834 0.1364 0.1364 0.1554 0.1554 0.3552 0.3552 0.4698 0.4698 0.4871 0.4871 0.5904 0.5904 0.7132 0.7132 0.8526 0.8526 0.9461 0.9461 0.9688 0.9688 1.1107 1.1107 1.1372 1.1372 1.1654 1.1654 1.2614 1.2614 1.2821 1.2821 1.3122 1.3122 1.3379 1.3379 1.4426 1.4426 8.2313 8.2313 8.3874 8.3874 8.5997 8.5997 8.7042 8.7042 8.8236 8.8237 8.8947 8.8979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9989 0.9989 0.9913 0.9913 0.0903 0.0903 0.0211 0.0211 0.0024 0.0024 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 0.0000 0.0000 k = 0.0000 0.2827 0.5169 ( 9026 PWs) bands (ev): -36.7200 -36.7200 -36.7161 -36.7161 -21.8252 -21.8252 -21.7793 -21.7793 -18.3617 -18.3617 -18.2959 -18.2959 -18.0683 -18.0683 -17.9990 -17.9990 -17.8152 -17.8152 -17.6986 -17.6986 -17.4929 -17.4929 -17.4709 -17.4709 -17.2940 -17.2940 -17.2090 -17.2090 -17.1546 -17.1546 -17.1409 -17.1409 -13.9462 -13.9462 -13.8678 -13.8678 -13.8408 -13.8408 -13.8006 -13.8006 -7.1876 -7.1876 -7.1480 -7.1480 -5.0630 -5.0630 -4.9448 -4.9448 -4.6300 -4.6300 -4.6086 -4.6086 -4.4267 -4.4267 -4.2860 -4.2860 -2.1401 -2.1401 -1.9929 -1.9929 -1.8225 -1.8225 -1.6062 -1.6062 -1.5707 -1.5707 -1.3877 -1.3877 -1.3683 -1.3683 -1.2545 -1.2545 -1.1030 -1.1030 -1.0123 -1.0123 0.2298 0.2298 0.2591 0.2591 0.4138 0.4138 0.4484 0.4484 0.5130 0.5130 0.5418 0.5418 0.6563 0.6563 0.8317 0.8317 0.9314 0.9314 0.9409 0.9409 1.0598 1.0598 1.0830 1.0830 1.1392 1.1392 1.1509 1.1509 1.2340 1.2340 1.2889 1.2889 1.3271 1.3271 1.4267 1.4267 8.4532 8.4533 8.5244 8.5244 8.7244 8.7245 8.8283 8.8283 8.8370 8.8373 8.9433 8.9490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9970 0.9970 0.4249 0.4249 0.0130 0.0130 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 0.0000 0.0000 k = 0.0000 0.2827-0.7517 ( 9039 PWs) bands (ev): -36.7188 -36.7188 -36.7173 -36.7173 -21.8091 -21.8091 -21.7954 -21.7954 -18.3610 -18.3610 -18.2934 -18.2934 -18.0869 -18.0869 -17.9904 -17.9904 -17.7744 -17.7744 -17.7292 -17.7292 -17.4882 -17.4882 -17.4837 -17.4837 -17.2607 -17.2607 -17.2450 -17.2450 -17.1703 -17.1703 -17.1213 -17.1213 -13.9064 -13.9064 -13.9009 -13.9009 -13.8435 -13.8435 -13.7992 -13.7992 -7.2999 -7.2999 -7.0230 -7.0230 -5.1449 -5.1449 -4.8539 -4.8539 -4.6536 -4.6536 -4.5674 -4.5674 -4.3874 -4.3874 -4.3422 -4.3422 -2.0936 -2.0936 -2.0699 -2.0699 -1.7086 -1.7086 -1.6901 -1.6901 -1.5066 -1.5066 -1.5010 -1.5010 -1.3117 -1.3117 -1.3023 -1.3023 -1.0673 -1.0673 -1.0507 -1.0507 0.2340 0.2340 0.2918 0.2918 0.3923 0.3923 0.4566 0.4566 0.4731 0.4731 0.5549 0.5549 0.6519 0.6519 0.8070 0.8070 0.8995 0.8995 0.9360 0.9360 1.0454 1.0454 1.0676 1.0676 1.1573 1.1573 1.1714 1.1714 1.2565 1.2565 1.2848 1.2848 1.3586 1.3586 1.3951 1.3951 8.4781 8.4781 8.5959 8.5959 8.6769 8.6769 8.6867 8.6867 8.9266 8.9267 8.9602 8.9602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.9866 0.9866 0.1244 0.1244 0.0174 0.0174 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 0.0000 0.0000 k = 0.0000 0.2827-0.4345 ( 9017 PWs) bands (ev): -36.7189 -36.7189 -36.7173 -36.7173 -21.8146 -21.8146 -21.7911 -21.7911 -18.3632 -18.3632 -18.2994 -18.2994 -18.0987 -18.0987 -17.9477 -17.9477 -17.8138 -17.8138 -17.6989 -17.6989 -17.5021 -17.5021 -17.4858 -17.4858 -17.2791 -17.2791 -17.2235 -17.2235 -17.1784 -17.1784 -17.1059 -17.1059 -13.9439 -13.9439 -13.8716 -13.8716 -13.8327 -13.8327 -13.8003 -13.8003 -7.3762 -7.3762 -6.9772 -6.9772 -5.1602 -5.1602 -4.8052 -4.8052 -4.6985 -4.6985 -4.5598 -4.5598 -4.3997 -4.3997 -4.3179 -4.3179 -2.1768 -2.1768 -1.9925 -1.9925 -1.8446 -1.8446 -1.6473 -1.6473 -1.5949 -1.5949 -1.4755 -1.4755 -1.3715 -1.3715 -1.2172 -1.2172 -1.0471 -1.0471 -1.0029 -1.0029 0.1943 0.1943 0.2682 0.2682 0.3082 0.3082 0.3588 0.3588 0.4885 0.4885 0.5683 0.5683 0.7114 0.7114 0.7597 0.7597 0.9348 0.9348 0.9878 0.9878 1.0886 1.0886 1.1301 1.1301 1.2056 1.2056 1.2836 1.2836 1.2891 1.2891 1.3273 1.3273 1.3434 1.3434 1.4119 1.4119 8.3679 8.3679 8.4380 8.4380 8.6729 8.6730 8.7441 8.7441 8.7925 8.7926 8.8620 8.8621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.8567 0.8567 0.0190 0.0190 0.0128 0.0128 0.0008 0.0008 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 0.0000 0.0000 k = 0.0000 0.5654-0.2348 ( 9028 PWs) bands (ev): -36.7188 -36.7188 -36.7173 -36.7173 -21.8310 -21.8310 -21.8116 -21.8116 -18.2560 -18.2560 -18.2246 -18.2246 -17.9782 -17.9782 -17.8662 -17.8662 -17.7836 -17.7836 -17.6764 -17.6764 -17.5089 -17.5089 -17.4889 -17.4889 -17.4118 -17.4118 -17.3477 -17.3477 -17.2389 -17.2389 -17.2105 -17.2105 -13.9389 -13.9389 -13.8692 -13.8692 -13.8491 -13.8491 -13.7885 -13.7885 -7.2609 -7.2609 -7.1224 -7.1224 -5.0337 -5.0337 -4.9423 -4.9423 -4.5828 -4.5828 -4.5181 -4.5181 -4.4333 -4.4333 -4.3327 -4.3327 -2.0392 -2.0392 -1.9055 -1.9055 -1.8238 -1.8238 -1.7026 -1.7026 -1.6429 -1.6429 -1.5328 -1.5328 -1.4133 -1.4133 -1.2756 -1.2756 -1.0255 -1.0255 -1.0078 -1.0078 0.0828 0.0828 0.1693 0.1693 0.2951 0.2951 0.3929 0.3929 0.4275 0.4275 0.5873 0.5873 0.7153 0.7153 0.8422 0.8422 0.9123 0.9123 1.0220 1.0220 1.0865 1.0865 1.1461 1.1461 1.1752 1.1752 1.1920 1.1920 1.3226 1.3226 1.3920 1.3920 1.4224 1.4224 1.4450 1.4450 8.3787 8.3787 8.4361 8.4361 8.7558 8.7558 8.7929 8.7930 8.8511 8.8511 8.8849 8.8849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9824 0.9824 0.9418 0.9418 0.0011 0.0011 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5654 0.0823 ( 9045 PWs) bands (ev): -36.7200 -36.7200 -36.7161 -36.7161 -21.8434 -21.8434 -21.7985 -21.7985 -18.2844 -18.2844 -18.1714 -18.1714 -18.0210 -18.0210 -17.8321 -17.8321 -17.8021 -17.8021 -17.6861 -17.6861 -17.5135 -17.5135 -17.4723 -17.4723 -17.3936 -17.3936 -17.3602 -17.3602 -17.2559 -17.2559 -17.2005 -17.2005 -13.9496 -13.9496 -13.8768 -13.8768 -13.8296 -13.8296 -13.7960 -13.7960 -7.1975 -7.1975 -7.1574 -7.1574 -5.0510 -5.0510 -4.9449 -4.9449 -4.5798 -4.5798 -4.5483 -4.5483 -4.4750 -4.4750 -4.2796 -4.2796 -2.0612 -2.0612 -1.8710 -1.8710 -1.8527 -1.8527 -1.6934 -1.6934 -1.6354 -1.6354 -1.4731 -1.4731 -1.3907 -1.3907 -1.2266 -1.2266 -1.0478 -1.0478 -1.0127 -1.0127 0.1254 0.1254 0.1344 0.1344 0.3089 0.3089 0.4013 0.4013 0.4573 0.4573 0.6099 0.6099 0.7288 0.7288 0.8087 0.8087 0.9468 0.9468 1.0204 1.0204 1.0846 1.0846 1.1471 1.1471 1.1765 1.1765 1.2125 1.2125 1.2506 1.2506 1.3301 1.3301 1.3755 1.3755 1.3921 1.3921 8.3966 8.3966 8.4983 8.4983 8.7602 8.7602 8.8088 8.8088 8.8170 8.8170 8.9030 8.9030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.9807 0.9807 0.7824 0.7824 0.1796 0.1796 0.0006 0.0006 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 0.0000 0.0000 k = 0.0000 0.5654 0.3995 ( 9046 PWs) bands (ev): -36.7204 -36.7204 -36.7157 -36.7157 -21.8472 -21.8472 -21.7935 -21.7935 -18.2916 -18.2916 -18.1309 -18.1309 -18.0543 -18.0543 -17.8669 -17.8669 -17.7668 -17.7668 -17.6946 -17.6946 -17.4995 -17.4995 -17.4662 -17.4662 -17.4006 -17.4006 -17.3649 -17.3649 -17.2633 -17.2633 -17.1990 -17.1990 -13.9377 -13.9377 -13.8946 -13.8946 -13.8143 -13.8143 -13.8103 -13.8103 -7.2474 -7.2474 -7.0498 -7.0498 -5.1498 -5.1498 -4.8675 -4.8675 -4.6024 -4.6024 -4.5646 -4.5646 -4.4756 -4.4756 -4.2689 -4.2689 -2.0554 -2.0554 -1.8604 -1.8604 -1.7856 -1.7856 -1.7073 -1.7073 -1.6751 -1.6751 -1.3762 -1.3762 -1.3558 -1.3558 -1.2199 -1.2199 -1.1009 -1.1009 -1.0225 -1.0225 0.1546 0.1546 0.2242 0.2242 0.3247 0.3247 0.4435 0.4435 0.5432 0.5432 0.5942 0.5942 0.7060 0.7060 0.7420 0.7420 0.9271 0.9271 0.9498 0.9498 1.0926 1.0926 1.1190 1.1190 1.1279 1.1279 1.1755 1.1755 1.2374 1.2374 1.2559 1.2559 1.3228 1.3228 1.3637 1.3637 8.4823 8.4823 8.5981 8.5981 8.7021 8.7021 8.7818 8.7818 8.8788 8.8788 8.9107 8.9107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9994 0.9994 0.9820 0.9820 0.3654 0.3654 0.1287 0.1287 0.0011 0.0011 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 0.5654-0.8691 ( 9045 PWs) bands (ev): -36.7199 -36.7199 -36.7161 -36.7161 -21.8411 -21.8411 -21.7996 -21.7996 -18.2896 -18.2896 -18.1356 -18.1356 -18.0533 -18.0533 -17.8706 -17.8706 -17.7543 -17.7543 -17.6929 -17.6929 -17.5008 -17.5008 -17.4709 -17.4709 -17.4193 -17.4193 -17.3541 -17.3541 -17.2532 -17.2532 -17.2062 -17.2062 -13.9115 -13.9115 -13.9089 -13.9089 -13.8371 -13.8371 -13.7960 -13.7960 -7.2905 -7.2905 -6.9988 -6.9988 -5.1817 -5.1817 -4.8343 -4.8343 -4.6118 -4.6118 -4.5416 -4.5416 -4.4547 -4.4547 -4.2996 -4.2996 -2.0257 -2.0257 -1.9172 -1.9172 -1.7467 -1.7467 -1.7240 -1.7240 -1.6396 -1.6396 -1.4385 -1.4385 -1.3206 -1.3206 -1.2379 -1.2379 -1.0972 -1.0972 -1.0387 -1.0387 0.1769 0.1769 0.2446 0.2446 0.2951 0.2951 0.4496 0.4496 0.5106 0.5106 0.5540 0.5540 0.6967 0.6967 0.7966 0.7966 0.9061 0.9061 0.9461 0.9461 1.0830 1.0830 1.1139 1.1139 1.1485 1.1485 1.1835 1.1835 1.2190 1.2190 1.2422 1.2422 1.3063 1.3063 1.4089 1.4089 8.5266 8.5267 8.5895 8.5896 8.6376 8.6377 8.7373 8.7373 8.8965 8.8968 8.9896 8.9899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9975 0.9975 0.9681 0.9681 0.6909 0.6909 0.2885 0.2885 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 0.0000 0.0000 k = 0.0000 0.5654-0.5519 ( 9022 PWs) bands (ev): -36.7187 -36.7187 -36.7173 -36.7173 -21.8276 -21.8276 -21.8142 -21.8142 -18.2805 -18.2805 -18.1766 -18.1766 -18.0254 -18.0254 -17.8289 -17.8289 -17.7938 -17.7938 -17.6788 -17.6788 -17.5042 -17.5042 -17.4857 -17.4857 -17.4278 -17.4278 -17.3429 -17.3429 -17.2378 -17.2378 -17.2140 -17.2140 -13.9209 -13.9209 -13.8831 -13.8831 -13.8538 -13.8538 -13.7888 -13.7888 -7.3073 -7.3073 -7.0358 -7.0358 -5.1266 -5.1266 -4.8652 -4.8652 -4.5924 -4.5924 -4.5246 -4.5246 -4.4034 -4.4034 -4.3575 -4.3575 -1.9908 -1.9908 -1.9764 -1.9764 -1.7467 -1.7467 -1.7123 -1.7123 -1.6351 -1.6351 -1.5803 -1.5803 -1.3225 -1.3225 -1.2590 -1.2590 -1.0560 -1.0560 -1.0379 -1.0379 0.1684 0.1684 0.2207 0.2207 0.2424 0.2424 0.3659 0.3659 0.4459 0.4459 0.5776 0.5776 0.7204 0.7204 0.8547 0.8547 0.8860 0.8860 0.9868 0.9868 1.1048 1.1048 1.1306 1.1306 1.1654 1.1654 1.1759 1.1759 1.2774 1.2774 1.3397 1.3397 1.4016 1.4016 1.4175 1.4175 8.3981 8.3981 8.5229 8.5229 8.6778 8.6778 8.8147 8.8147 8.8796 8.8796 8.9234 8.9234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9993 0.9993 0.9914 0.9914 0.9815 0.9815 0.0297 0.0297 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1998-0.1174 ( 9030 PWs) bands (ev): -36.7201 -36.7201 -36.7161 -36.7161 -21.8289 -21.8289 -21.7776 -21.7776 -18.3525 -18.3525 -18.3219 -18.3219 -18.0800 -18.0800 -17.9305 -17.9305 -17.8594 -17.8594 -17.6732 -17.6732 -17.5184 -17.5184 -17.4705 -17.4705 -17.3015 -17.3015 -17.1953 -17.1953 -17.1740 -17.1740 -17.1107 -17.1107 -13.9767 -13.9767 -13.8539 -13.8539 -13.8187 -13.8187 -13.8037 -13.8037 -7.3712 -7.3712 -7.0147 -7.0147 -5.1165 -5.1165 -4.8624 -4.8624 -4.6931 -4.6931 -4.5328 -4.5328 -4.4888 -4.4888 -4.2515 -4.2515 -2.2071 -2.2071 -1.9530 -1.9530 -1.9344 -1.9344 -1.6671 -1.6671 -1.5338 -1.5338 -1.4476 -1.4476 -1.4278 -1.4278 -1.2070 -1.2070 -1.0203 -1.0203 -0.9641 -0.9641 0.0919 0.0919 0.1505 0.1505 0.3505 0.3505 0.4215 0.4215 0.4755 0.4755 0.5937 0.5937 0.6999 0.6999 0.8102 0.8102 0.9620 0.9620 1.0550 1.0550 1.0643 1.0643 1.2002 1.2002 1.2161 1.2161 1.2814 1.2814 1.3053 1.3053 1.3140 1.3140 1.3911 1.3911 1.4564 1.4564 8.1064 8.1064 8.4376 8.4376 8.4905 8.4905 8.7370 8.7370 8.8120 8.8120 8.8607 8.8607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8991 0.8991 0.7339 0.7339 0.0223 0.0223 0.0039 0.0039 0.0021 0.0021 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 0.0000 0.0000 k = 0.2000 0.1998 0.1997 ( 9021 PWs) bands (ev): -36.7205 -36.7205 -36.7157 -36.7157 -21.8329 -21.8329 -21.7729 -21.7729 -18.3648 -18.3648 -18.3021 -18.3021 -18.0791 -18.0791 -17.9443 -17.9443 -17.8630 -17.8630 -17.6753 -17.6753 -17.5108 -17.5108 -17.4620 -17.4620 -17.3087 -17.3087 -17.1888 -17.1888 -17.1650 -17.1650 -17.1268 -17.1268 -13.9768 -13.9768 -13.8552 -13.8552 -13.8187 -13.8187 -13.8067 -13.8067 -7.2847 -7.2847 -7.0888 -7.0888 -5.0405 -5.0405 -4.9572 -4.9572 -4.6631 -4.6631 -4.5799 -4.5799 -4.4760 -4.4760 -4.2401 -4.2401 -2.1958 -2.1958 -1.9334 -1.9334 -1.9303 -1.9303 -1.6464 -1.6464 -1.5457 -1.5457 -1.4260 -1.4260 -1.3866 -1.3866 -1.1860 -1.1860 -1.0607 -1.0607 -0.9834 -0.9834 0.1364 0.1364 0.1554 0.1554 0.3552 0.3552 0.4698 0.4698 0.4871 0.4871 0.5904 0.5904 0.7132 0.7132 0.8526 0.8526 0.9461 0.9461 0.9688 0.9688 1.1107 1.1107 1.1372 1.1372 1.1654 1.1654 1.2614 1.2614 1.2821 1.2821 1.3122 1.3122 1.3379 1.3379 1.4426 1.4426 8.2313 8.2313 8.3874 8.3874 8.5997 8.5998 8.7042 8.7043 8.8237 8.8238 8.8999 8.9032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9989 0.9989 0.9913 0.9913 0.0903 0.0903 0.0211 0.0211 0.0024 0.0024 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 0.0000 0.0000 k = 0.2000 0.1998 0.5169 ( 9026 PWs) bands (ev): -36.7200 -36.7200 -36.7161 -36.7161 -21.8252 -21.8252 -21.7793 -21.7793 -18.3617 -18.3617 -18.2959 -18.2959 -18.0683 -18.0683 -17.9990 -17.9990 -17.8152 -17.8152 -17.6986 -17.6986 -17.4929 -17.4929 -17.4709 -17.4709 -17.2940 -17.2940 -17.2090 -17.2090 -17.1546 -17.1546 -17.1409 -17.1409 -13.9462 -13.9462 -13.8678 -13.8678 -13.8408 -13.8408 -13.8006 -13.8006 -7.1876 -7.1876 -7.1480 -7.1480 -5.0630 -5.0630 -4.9448 -4.9448 -4.6300 -4.6300 -4.6086 -4.6086 -4.4267 -4.4267 -4.2860 -4.2860 -2.1401 -2.1401 -1.9929 -1.9929 -1.8225 -1.8225 -1.6062 -1.6062 -1.5707 -1.5707 -1.3877 -1.3877 -1.3683 -1.3683 -1.2545 -1.2545 -1.1030 -1.1030 -1.0123 -1.0123 0.2298 0.2298 0.2591 0.2591 0.4138 0.4138 0.4484 0.4484 0.5130 0.5130 0.5418 0.5418 0.6563 0.6563 0.8317 0.8317 0.9314 0.9314 0.9409 0.9409 1.0598 1.0598 1.0830 1.0830 1.1392 1.1392 1.1509 1.1509 1.2340 1.2340 1.2889 1.2889 1.3271 1.3271 1.4267 1.4267 8.4532 8.4532 8.5243 8.5243 8.7241 8.7241 8.8283 8.8283 8.8362 8.8363 8.9300 8.9320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9970 0.9970 0.4249 0.4249 0.0130 0.0130 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 0.0000 0.0000 k = 0.2000 0.1998-0.7517 ( 9039 PWs) bands (ev): -36.7188 -36.7188 -36.7173 -36.7173 -21.8091 -21.8091 -21.7954 -21.7954 -18.3610 -18.3610 -18.2934 -18.2934 -18.0869 -18.0869 -17.9904 -17.9904 -17.7744 -17.7744 -17.7292 -17.7292 -17.4882 -17.4882 -17.4837 -17.4837 -17.2607 -17.2607 -17.2450 -17.2450 -17.1703 -17.1703 -17.1213 -17.1213 -13.9064 -13.9064 -13.9009 -13.9009 -13.8435 -13.8435 -13.7992 -13.7992 -7.2999 -7.2999 -7.0230 -7.0230 -5.1449 -5.1449 -4.8539 -4.8539 -4.6536 -4.6536 -4.5674 -4.5674 -4.3874 -4.3874 -4.3422 -4.3422 -2.0936 -2.0936 -2.0699 -2.0699 -1.7086 -1.7086 -1.6901 -1.6901 -1.5066 -1.5066 -1.5010 -1.5010 -1.3117 -1.3117 -1.3023 -1.3023 -1.0673 -1.0673 -1.0507 -1.0507 0.2340 0.2340 0.2918 0.2918 0.3923 0.3923 0.4566 0.4566 0.4731 0.4731 0.5549 0.5549 0.6519 0.6519 0.8070 0.8070 0.8995 0.8995 0.9360 0.9360 1.0454 1.0454 1.0676 1.0676 1.1573 1.1573 1.1714 1.1714 1.2565 1.2565 1.2848 1.2848 1.3586 1.3586 1.3951 1.3951 8.4781 8.4781 8.5959 8.5959 8.6769 8.6769 8.6867 8.6867 8.9267 8.9271 8.9603 8.9607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.9866 0.9866 0.1244 0.1244 0.0174 0.0174 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 0.0000 0.0000 k = 0.2000 0.1998-0.4345 ( 9017 PWs) bands (ev): -36.7189 -36.7189 -36.7173 -36.7173 -21.8146 -21.8146 -21.7911 -21.7911 -18.3632 -18.3632 -18.2994 -18.2994 -18.0987 -18.0987 -17.9477 -17.9477 -17.8138 -17.8138 -17.6989 -17.6989 -17.5021 -17.5021 -17.4858 -17.4858 -17.2791 -17.2791 -17.2235 -17.2235 -17.1784 -17.1784 -17.1059 -17.1059 -13.9439 -13.9439 -13.8716 -13.8716 -13.8327 -13.8327 -13.8003 -13.8003 -7.3762 -7.3762 -6.9772 -6.9772 -5.1602 -5.1602 -4.8052 -4.8052 -4.6985 -4.6985 -4.5598 -4.5598 -4.3997 -4.3997 -4.3179 -4.3179 -2.1768 -2.1768 -1.9925 -1.9925 -1.8446 -1.8446 -1.6473 -1.6473 -1.5949 -1.5949 -1.4755 -1.4755 -1.3715 -1.3715 -1.2172 -1.2172 -1.0471 -1.0471 -1.0029 -1.0029 0.1943 0.1943 0.2683 0.2683 0.3082 0.3082 0.3588 0.3588 0.4885 0.4885 0.5683 0.5683 0.7114 0.7114 0.7597 0.7597 0.9349 0.9349 0.9878 0.9878 1.0886 1.0886 1.1301 1.1301 1.2056 1.2056 1.2836 1.2836 1.2891 1.2891 1.3273 1.3273 1.3434 1.3434 1.4119 1.4119 8.3679 8.3679 8.4380 8.4380 8.6729 8.6729 8.7440 8.7441 8.7925 8.7926 8.8616 8.8619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.8567 0.8567 0.0190 0.0190 0.0128 0.0128 0.0008 0.0008 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 0.0000 0.0000 k = 0.2000 0.4825-0.2348 ( 9039 PWs) bands (ev): -36.7188 -36.7188 -36.7173 -36.7173 -21.8314 -21.8314 -21.8112 -21.8112 -18.2566 -18.2566 -18.2242 -18.2242 -17.9793 -17.9793 -17.8662 -17.8662 -17.7829 -17.7829 -17.6769 -17.6769 -17.5077 -17.5077 -17.4900 -17.4900 -17.4109 -17.4109 -17.3486 -17.3486 -17.2383 -17.2383 -17.2096 -17.2096 -13.9409 -13.9409 -13.8691 -13.8691 -13.8485 -13.8485 -13.7882 -13.7882 -7.2571 -7.2571 -7.1233 -7.1233 -5.0356 -5.0356 -4.9412 -4.9412 -4.5831 -4.5831 -4.5186 -4.5186 -4.4348 -4.4348 -4.3273 -4.3273 -2.0470 -2.0470 -1.9006 -1.9006 -1.8298 -1.8298 -1.6799 -1.6799 -1.6562 -1.6562 -1.5555 -1.5555 -1.4089 -1.4089 -1.2828 -1.2828 -1.0140 -1.0140 -1.0068 -1.0068 0.1099 0.1099 0.1193 0.1193 0.3013 0.3013 0.3848 0.3848 0.4503 0.4503 0.5722 0.5722 0.7117 0.7117 0.8395 0.8395 0.9075 0.9075 1.0265 1.0265 1.1064 1.1064 1.1676 1.1676 1.1788 1.1788 1.1891 1.1891 1.3120 1.3120 1.3939 1.3939 1.4253 1.4253 1.4495 1.4495 8.3661 8.3661 8.4407 8.4407 8.7449 8.7449 8.7582 8.7582 8.8551 8.8551 8.8931 8.8931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9898 0.9898 0.9772 0.9772 0.9526 0.9526 0.0024 0.0024 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4825 0.0823 ( 9042 PWs) bands (ev): -36.7200 -36.7200 -36.7161 -36.7161 -21.8437 -21.8437 -21.7981 -21.7981 -18.2849 -18.2849 -18.1719 -18.1719 -18.0213 -18.0213 -17.8338 -17.8338 -17.8024 -17.8024 -17.6876 -17.6876 -17.5114 -17.5114 -17.4710 -17.4710 -17.3945 -17.3945 -17.3621 -17.3621 -17.2532 -17.2532 -17.1974 -17.1974 -13.9518 -13.9518 -13.8770 -13.8770 -13.8304 -13.8304 -13.7959 -13.7959 -7.1966 -7.1966 -7.1511 -7.1511 -5.0512 -5.0512 -4.9462 -4.9462 -4.5802 -4.5802 -4.5476 -4.5476 -4.4790 -4.4790 -4.2755 -4.2755 -2.0609 -2.0609 -1.8646 -1.8646 -1.8522 -1.8522 -1.6781 -1.6781 -1.6555 -1.6555 -1.4726 -1.4726 -1.4086 -1.4086 -1.2413 -1.2413 -1.0518 -1.0518 -1.0067 -1.0067 0.0993 0.0993 0.1308 0.1308 0.3337 0.3337 0.3885 0.3885 0.4615 0.4615 0.6154 0.6154 0.7239 0.7239 0.8076 0.8076 0.9553 0.9553 1.0472 1.0472 1.0665 1.0665 1.1548 1.1548 1.1676 1.1676 1.2323 1.2323 1.2415 1.2415 1.3394 1.3394 1.3858 1.3858 1.3971 1.3971 8.4057 8.4057 8.4703 8.4703 8.7618 8.7618 8.8066 8.8066 8.8099 8.8099 8.8802 8.8805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.9899 0.9899 0.4572 0.4572 0.2989 0.2989 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4825 0.3995 ( 9035 PWs) bands (ev): -36.7204 -36.7204 -36.7157 -36.7157 -21.8473 -21.8473 -21.7934 -21.7934 -18.2918 -18.2918 -18.1301 -18.1301 -18.0551 -18.0551 -17.8671 -17.8671 -17.7676 -17.7676 -17.6953 -17.6953 -17.4990 -17.4990 -17.4648 -17.4648 -17.4012 -17.4012 -17.3659 -17.3659 -17.2623 -17.2623 -17.1979 -17.1979 -13.9368 -13.9368 -13.8961 -13.8961 -13.8150 -13.8150 -13.8100 -13.8100 -7.2483 -7.2483 -7.0452 -7.0452 -5.1505 -5.1505 -4.8670 -4.8670 -4.5999 -4.5999 -4.5637 -4.5637 -4.4799 -4.4799 -4.2691 -4.2691 -2.0527 -2.0527 -1.8555 -1.8555 -1.7756 -1.7756 -1.7172 -1.7172 -1.6824 -1.6824 -1.3741 -1.3741 -1.3617 -1.3617 -1.2261 -1.2261 -1.1098 -1.1098 -1.0212 -1.0212 0.1782 0.1782 0.1952 0.1952 0.3627 0.3627 0.4011 0.4011 0.5432 0.5432 0.5882 0.5882 0.7160 0.7160 0.7428 0.7428 0.9380 0.9380 0.9722 0.9722 1.0915 1.0915 1.0965 1.0965 1.1269 1.1269 1.1398 1.1398 1.2604 1.2604 1.2700 1.2700 1.3303 1.3303 1.3748 1.3748 8.4903 8.4903 8.5929 8.5930 8.7077 8.7077 8.7808 8.7808 8.8738 8.8739 8.9078 8.9079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.9995 0.9987 0.9987 0.0966 0.0966 0.0499 0.0499 0.0006 0.0006 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 = 0.2000 0.4825-0.8691 ( 9055 PWs) bands (ev): -36.7199 -36.7199 -36.7161 -36.7161 -21.8410 -21.8410 -21.7997 -21.7997 -18.2892 -18.2892 -18.1344 -18.1344 -18.0537 -18.0537 -17.8698 -17.8698 -17.7543 -17.7543 -17.6919 -17.6919 -17.5007 -17.5007 -17.4725 -17.4725 -17.4179 -17.4179 -17.3539 -17.3539 -17.2555 -17.2555 -17.2084 -17.2084 -13.9109 -13.9109 -13.9084 -13.9084 -13.8367 -13.8367 -13.7956 -13.7956 -7.2930 -7.2930 -6.9996 -6.9996 -5.1814 -5.1814 -4.8344 -4.8344 -4.6085 -4.6085 -4.5375 -4.5375 -4.4547 -4.4547 -4.3051 -4.3051 -2.0263 -2.0263 -1.9168 -1.9168 -1.7413 -1.7413 -1.7336 -1.7336 -1.6434 -1.6434 -1.4447 -1.4447 -1.3110 -1.3110 -1.2283 -1.2283 -1.0947 -1.0947 -1.0374 -1.0374 0.1973 0.1973 0.2349 0.2349 0.3154 0.3154 0.4565 0.4565 0.4800 0.4800 0.5388 0.5388 0.6929 0.6929 0.7913 0.7913 0.8871 0.8871 0.9433 0.9433 1.0561 1.0561 1.1368 1.1368 1.1544 1.1544 1.1696 1.1696 1.2316 1.2316 1.2584 1.2584 1.3151 1.3151 1.4133 1.4133 8.5186 8.5187 8.5654 8.5654 8.6515 8.6515 8.7600 8.7600 8.9006 8.9007 8.9939 8.9939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9961 0.9961 0.9883 0.9883 0.4699 0.4699 0.1098 0.1098 0.0019 0.0019 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 = 0.2000 0.4825-0.5519 ( 9024 PWs) bands (ev): -36.7187 -36.7187 -36.7173 -36.7173 -21.8273 -21.8273 -21.8146 -21.8146 -18.2803 -18.2803 -18.1756 -18.1756 -18.0259 -18.0259 -17.8276 -17.8276 -17.7930 -17.7930 -17.6776 -17.6776 -17.5054 -17.5054 -17.4878 -17.4878 -17.4253 -17.4253 -17.3424 -17.3424 -17.2406 -17.2406 -17.2161 -17.2161 -13.9206 -13.9206 -13.8830 -13.8830 -13.8520 -13.8520 -13.7889 -13.7889 -7.3079 -7.3079 -7.0385 -7.0385 -5.1269 -5.1269 -4.8641 -4.8641 -4.5912 -4.5912 -4.5215 -4.5215 -4.3976 -4.3976 -4.3645 -4.3645 -1.9993 -1.9993 -1.9750 -1.9750 -1.7350 -1.7350 -1.7244 -1.7244 -1.6436 -1.6436 -1.5919 -1.5919 -1.2817 -1.2817 -1.2761 -1.2761 -1.0440 -1.0440 -1.0401 -1.0401 0.2084 0.2084 0.2136 0.2136 0.2370 0.2370 0.3136 0.3136 0.5045 0.5045 0.5434 0.5434 0.7307 0.7307 0.8235 0.8235 0.9090 0.9090 0.9569 0.9569 1.0994 1.0994 1.1245 1.1245 1.1738 1.1738 1.1894 1.1894 1.3052 1.3052 1.3156 1.3156 1.4117 1.4117 1.4129 1.4129 8.3942 8.3942 8.5125 8.5126 8.6670 8.6670 8.8199 8.8199 8.8980 8.8981 8.9254 8.9254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.9996 0.9841 0.9841 0.9515 0.9515 0.0039 0.0039 0.0018 0.0018 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 0.0000 0.0000 k = 0.2000 0.7653-0.3522 ( 9041 PWs) bands (ev): -36.7188 -36.7188 -36.7173 -36.7173 -21.8303 -21.8303 -21.8123 -21.8123 -18.2549 -18.2549 -18.2252 -18.2252 -17.9766 -17.9766 -17.8661 -17.8661 -17.7849 -17.7849 -17.6755 -17.6755 -17.5107 -17.5107 -17.4878 -17.4878 -17.4129 -17.4129 -17.3463 -17.3463 -17.2386 -17.2386 -17.2131 -17.2131 -13.9356 -13.9356 -13.8693 -13.8693 -13.8497 -13.8497 -13.7891 -13.7891 -7.2669 -7.2669 -7.1213 -7.1213 -5.0306 -5.0306 -4.9443 -4.9443 -4.5820 -4.5820 -4.5178 -4.5178 -4.4298 -4.4298 -4.3421 -4.3421 -2.0274 -2.0274 -1.9130 -1.9130 -1.8173 -1.8173 -1.7177 -1.7177 -1.6321 -1.6321 -1.5133 -1.5133 -1.3783 -1.3783 -1.2999 -1.2999 -1.0421 -1.0421 -1.0073 -1.0073 0.0677 0.0677 0.2236 0.2236 0.2869 0.2869 0.3703 0.3703 0.4415 0.4415 0.5926 0.5926 0.7108 0.7108 0.8218 0.8218 0.9555 0.9555 1.0223 1.0223 1.0850 1.0850 1.1174 1.1174 1.1503 1.1503 1.1798 1.1798 1.3425 1.3425 1.3907 1.3907 1.4145 1.4145 1.4276 1.4276 8.3979 8.3979 8.4282 8.4282 8.7885 8.7885 8.8304 8.8304 8.8376 8.8377 8.8694 8.8697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9971 0.9971 0.9755 0.9755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7653-0.0351 ( 9039 PWs) bands (ev): -36.7188 -36.7188 -36.7173 -36.7173 -21.8281 -21.8281 -21.8136 -21.8136 -18.2808 -18.2808 -18.1783 -18.1783 -18.0246 -18.0246 -17.8310 -17.8310 -17.7951 -17.7951 -17.6807 -17.6807 -17.5024 -17.5024 -17.4825 -17.4825 -17.4319 -17.4319 -17.3436 -17.3436 -17.2330 -17.2330 -17.2108 -17.2108 -13.9214 -13.9214 -13.8831 -13.8831 -13.8566 -13.8566 -13.7887 -13.7887 -7.3062 -7.3062 -7.0314 -7.0314 -5.1260 -5.1260 -4.8672 -4.8672 -4.5945 -4.5945 -4.5297 -4.5297 -4.4093 -4.4093 -4.3493 -4.3493 -1.9790 -1.9790 -1.9755 -1.9755 -1.7665 -1.7665 -1.6937 -1.6937 -1.6179 -1.6179 -1.5563 -1.5563 -1.3447 -1.3447 -1.2920 -1.2920 -1.0580 -1.0580 -1.0426 -1.0426 0.1229 0.1229 0.2171 0.2171 0.2944 0.2944 0.3530 0.3530 0.4423 0.4423 0.5897 0.5897 0.7017 0.7017 0.8776 0.8776 0.9155 0.9155 1.0217 1.0217 1.0862 1.0862 1.1252 1.1252 1.1496 1.1496 1.1872 1.1872 1.2572 1.2572 1.3535 1.3535 1.3830 1.3830 1.4174 1.4174 8.4045 8.4045 8.5287 8.5287 8.7174 8.7174 8.8107 8.8107 8.8609 8.8609 8.8930 8.8930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9973 0.9973 0.9585 0.9585 0.1184 0.1184 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7653 0.2821 ( 9038 PWs) bands (ev): -36.7199 -36.7199 -36.7161 -36.7161 -21.8412 -21.8412 -21.7993 -21.7993 -18.2901 -18.2901 -18.1378 -18.1378 -18.0526 -18.0526 -17.8721 -17.8721 -17.7543 -17.7543 -17.6947 -17.6947 -17.5006 -17.5006 -17.4686 -17.4686 -17.4212 -17.4212 -17.3545 -17.3545 -17.2492 -17.2492 -17.2030 -17.2030 -13.9138 -13.9138 -13.9085 -13.9085 -13.8378 -13.8378 -13.7969 -13.7969 -7.2866 -7.2866 -6.9974 -6.9974 -5.1821 -5.1821 -4.8343 -4.8343 -4.6177 -4.6177 -4.5460 -4.5460 -4.4559 -4.4559 -4.2908 -4.2908 -2.0249 -2.0249 -1.9150 -1.9150 -1.7575 -1.7575 -1.7069 -1.7069 -1.6365 -1.6365 -1.4280 -1.4280 -1.3334 -1.3334 -1.2530 -1.2530 -1.1061 -1.1061 -1.0389 -1.0389 0.1590 0.1590 0.2252 0.2252 0.2998 0.2998 0.4250 0.4250 0.5630 0.5630 0.5760 0.5760 0.7031 0.7031 0.8077 0.8077 0.9028 0.9028 1.0027 1.0027 1.0848 1.0848 1.1282 1.1282 1.1416 1.1416 1.1666 1.1666 1.2009 1.2009 1.2123 1.2123 1.2923 1.2923 1.4050 1.4050 8.5406 8.5406 8.6140 8.6140 8.6318 8.6318 8.7010 8.7010 8.8876 8.8876 8.9858 8.9859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9985 0.9985 0.9906 0.9906 0.8940 0.8940 0.7857 0.7857 0.0101 0.0101 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 = 0.2000 0.7653-0.9865 ( 9051 PWs) bands (ev): -36.7204 -36.7204 -36.7157 -36.7157 -21.8470 -21.8470 -21.7938 -21.7938 -18.2912 -18.2912 -18.1323 -18.1323 -18.0530 -18.0530 -17.8665 -17.8665 -17.7657 -17.7657 -17.6935 -17.6935 -17.5001 -17.5001 -17.4690 -17.4690 -17.3994 -17.3994 -17.3636 -17.3636 -17.2642 -17.2642 -17.2011 -17.2011 -13.9392 -13.9392 -13.8921 -13.8921 -13.8132 -13.8132 -13.8107 -13.8107 -7.2459 -7.2459 -7.0573 -7.0573 -5.1487 -5.1487 -4.8685 -4.8685 -4.6067 -4.6067 -4.5641 -4.5641 -4.4707 -4.4707 -4.2679 -4.2679 -2.0601 -2.0601 -1.8660 -1.8660 -1.7946 -1.7946 -1.6998 -1.6998 -1.6646 -1.6646 -1.3779 -1.3779 -1.3473 -1.3473 -1.2047 -1.2047 -1.0923 -1.0923 -1.0247 -1.0247 0.1358 0.1358 0.2473 0.2473 0.3129 0.3129 0.4649 0.4649 0.5582 0.5582 0.5945 0.5945 0.7024 0.7024 0.7331 0.7331 0.8608 0.8608 0.9747 0.9747 1.1180 1.1180 1.1407 1.1407 1.1481 1.1481 1.1799 1.1799 1.2087 1.2087 1.2198 1.2198 1.3189 1.3189 1.3489 1.3489 8.4720 8.4720 8.6020 8.6020 8.6927 8.6927 8.7886 8.7886 8.8888 8.8888 8.9111 8.9112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9986 0.9986 0.9976 0.9976 0.9753 0.9753 0.8261 0.8261 0.6787 0.6787 0.0014 0.0014 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 0.7653-0.6694 ( 9049 PWs) bands (ev): -36.7200 -36.7200 -36.7161 -36.7161 -21.8429 -21.8429 -21.7991 -21.7991 -18.2836 -18.2836 -18.1706 -18.1706 -18.0204 -18.0204 -17.8292 -17.8292 -17.8017 -17.8017 -17.6836 -17.6836 -17.5171 -17.5171 -17.4742 -17.4742 -17.3920 -17.3920 -17.3572 -17.3572 -17.2604 -17.2604 -17.2056 -17.2056 -13.9460 -13.9460 -13.8766 -13.8766 -13.8283 -13.8283 -13.7961 -13.7961 -7.1980 -7.1980 -7.1686 -7.1686 -5.0505 -5.0505 -4.9432 -4.9432 -4.5774 -4.5774 -4.5512 -4.5512 -4.4684 -4.4684 -4.2862 -4.2862 -2.0618 -2.0618 -1.8740 -1.8740 -1.8605 -1.8605 -1.6945 -1.6945 -1.6319 -1.6319 -1.4738 -1.4738 -1.3542 -1.3542 -1.1994 -1.1994 -1.0444 -1.0444 -1.0251 -1.0251 0.1343 0.1343 0.1973 0.1973 0.2758 0.2758 0.3381 0.3381 0.5168 0.5168 0.6048 0.6048 0.7430 0.7430 0.7793 0.7793 0.9254 0.9254 0.9959 0.9959 1.1157 1.1157 1.1436 1.1436 1.1597 1.1597 1.2204 1.2204 1.2628 1.2628 1.3032 1.3032 1.3475 1.3475 1.3861 1.3861 8.3868 8.3868 8.5258 8.5258 8.7372 8.7372 8.8269 8.8270 8.8346 8.8346 8.9327 8.9328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9983 0.9983 0.9943 0.9943 0.6676 0.6676 0.0820 0.0820 0.0046 0.0046 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 0.0000 0.0000 k = 0.2000-0.3656 0.1174 ( 9043 PWs) bands (ev): -36.7201 -36.7201 -36.7161 -36.7161 -21.8283 -21.8283 -21.7783 -21.7783 -18.3525 -18.3525 -18.3221 -18.3221 -18.0766 -18.0766 -17.9298 -17.9298 -17.8576 -17.8576 -17.6714 -17.6714 -17.5233 -17.5233 -17.4721 -17.4721 -17.3034 -17.3034 -17.1984 -17.1984 -17.1740 -17.1740 -17.1093 -17.1093 -13.9700 -13.9700 -13.8545 -13.8545 -13.8188 -13.8188 -13.8049 -13.8049 -7.3858 -7.3858 -7.0119 -7.0119 -5.1133 -5.1133 -4.8634 -4.8634 -4.6944 -4.6944 -4.5283 -4.5283 -4.4953 -4.4953 -4.2567 -4.2567 -2.2042 -2.2042 -1.9667 -1.9667 -1.9406 -1.9406 -1.6484 -1.6484 -1.5277 -1.5277 -1.4118 -1.4118 -1.3664 -1.3664 -1.2379 -1.2379 -1.0201 -1.0201 -0.9740 -0.9740 0.0788 0.0788 0.2016 0.2016 0.3294 0.3294 0.4125 0.4125 0.4928 0.4928 0.6354 0.6354 0.7344 0.7344 0.8197 0.8197 0.9430 0.9430 0.9818 0.9818 1.0669 1.0669 1.1621 1.1621 1.1965 1.1965 1.2729 1.2729 1.3105 1.3105 1.3223 1.3223 1.3740 1.3740 1.4142 1.4142 8.2568 8.2568 8.4458 8.4458 8.5384 8.5384 8.7474 8.7474 8.8286 8.8286 8.8568 8.8568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932 0.9210 0.9210 0.0407 0.0407 0.0027 0.0027 0.0011 0.0011 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 0.0000 0.0000 k = 0.2000-0.3656 0.4345 ( 9026 PWs) bands (ev): -36.7189 -36.7189 -36.7173 -36.7173 -21.8141 -21.8141 -21.7916 -21.7916 -18.3631 -18.3631 -18.2992 -18.2992 -18.0990 -18.0990 -17.9502 -17.9502 -17.8133 -17.8133 -17.7006 -17.7006 -17.5024 -17.5024 -17.4833 -17.4833 -17.2780 -17.2780 -17.2224 -17.2224 -17.1792 -17.1792 -17.1055 -17.1055 -13.9418 -13.9418 -13.8712 -13.8712 -13.8351 -13.8351 -13.8006 -13.8006 -7.3818 -7.3818 -6.9737 -6.9737 -5.1593 -5.1593 -4.8078 -4.8078 -4.6991 -4.6991 -4.5594 -4.5594 -4.4012 -4.4012 -4.3249 -4.3249 -2.1667 -2.1667 -1.9962 -1.9962 -1.8439 -1.8439 -1.6201 -1.6201 -1.5963 -1.5963 -1.4388 -1.4388 -1.3454 -1.3454 -1.2479 -1.2479 -1.0644 -1.0644 -1.0233 -1.0233 0.1646 0.1646 0.2858 0.2858 0.3413 0.3413 0.3960 0.3960 0.4455 0.4455 0.5907 0.5907 0.7201 0.7201 0.7768 0.7768 0.9258 0.9258 0.9765 0.9765 1.0833 1.0833 1.1536 1.1536 1.1594 1.1594 1.2713 1.2713 1.2994 1.2994 1.3196 1.3196 1.3375 1.3375 1.3765 1.3765 8.3918 8.3918 8.4813 8.4813 8.7280 8.7280 8.7628 8.7629 8.8131 8.8131 8.8494 8.8495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.9944 0.9944 0.0456 0.0456 0.0060 0.0060 0.0014 0.0014 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 0.0000 0.0000 k = 0.2000-0.3656 0.7517 ( 9028 PWs) bands (ev): -36.7188 -36.7188 -36.7173 -36.7173 -21.8092 -21.8092 -21.7951 -21.7951 -18.3610 -18.3610 -18.2933 -18.2933 -18.0899 -18.0899 -17.9933 -17.9933 -17.7760 -17.7760 -17.7313 -17.7313 -17.4851 -17.4851 -17.4796 -17.4796 -17.2579 -17.2579 -17.2419 -17.2419 -17.1715 -17.1715 -17.1217 -17.1217 -13.9084 -13.9084 -13.9013 -13.9013 -13.8446 -13.8446 -13.7992 -13.7992 -7.2966 -7.2966 -7.0228 -7.0228 -5.1459 -5.1459 -4.8567 -4.8567 -4.6563 -4.6563 -4.5718 -4.5718 -4.3909 -4.3909 -4.3350 -4.3350 -2.0860 -2.0860 -2.0708 -2.0708 -1.6983 -1.6983 -1.6917 -1.6917 -1.4931 -1.4931 -1.4824 -1.4824 -1.3204 -1.3204 -1.3025 -1.3025 -1.0906 -1.0906 -1.0692 -1.0692 0.2213 0.2213 0.2960 0.2960 0.3483 0.3483 0.4861 0.4861 0.5271 0.5271 0.5707 0.5707 0.6854 0.6854 0.7968 0.7968 0.8928 0.8928 0.9666 0.9666 1.0577 1.0577 1.0760 1.0760 1.1483 1.1483 1.1685 1.1685 1.2244 1.2244 1.2610 1.2610 1.3272 1.3272 1.3770 1.3770 8.5342 8.5342 8.6082 8.6082 8.6547 8.6547 8.6871 8.6871 8.9157 8.9159 8.9563 8.9566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.9892 0.9892 0.6011 0.6011 0.0924 0.0924 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 0.0000 0.0000 k = 0.2000-0.3656-0.5169 ( 9018 PWs) bands (ev): -36.7200 -36.7200 -36.7161 -36.7161 -21.8249 -21.8249 -21.7795 -21.7795 -18.3615 -18.3615 -18.2968 -18.2968 -18.0689 -18.0689 -18.0003 -18.0003 -17.8141 -17.8141 -17.7001 -17.7001 -17.4923 -17.4923 -17.4687 -17.4687 -17.2933 -17.2933 -17.2077 -17.2077 -17.1558 -17.1558 -17.1408 -17.1408 -13.9481 -13.9481 -13.8667 -13.8667 -13.8396 -13.8396 -13.8015 -13.8015 -7.1828 -7.1828 -7.1561 -7.1561 -5.0633 -5.0633 -4.9475 -4.9475 -4.6330 -4.6330 -4.6106 -4.6106 -4.4260 -4.4260 -4.2805 -4.2805 -2.1437 -2.1437 -1.9937 -1.9937 -1.8317 -1.8317 -1.5883 -1.5883 -1.5653 -1.5653 -1.3846 -1.3846 -1.3640 -1.3640 -1.2353 -1.2353 -1.0984 -1.0984 -1.0247 -1.0247 0.1876 0.1876 0.2639 0.2639 0.3850 0.3850 0.4789 0.4789 0.5834 0.5834 0.5982 0.5982 0.6544 0.6544 0.8114 0.8114 0.8713 0.8713 0.9745 0.9745 1.0690 1.0690 1.1065 1.1065 1.1405 1.1405 1.1533 1.1533 1.2098 1.2098 1.2367 1.2367 1.3012 1.3012 1.4068 1.4068 8.4645 8.4645 8.5396 8.5396 8.7315 8.7315 8.8302 8.8302 8.8431 8.8431 8.8994 8.8994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9986 0.9986 0.9964 0.9964 0.8142 0.8142 0.3785 0.3785 0.0053 0.0053 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 = 0.2000-0.3656-0.1997 ( 9058 PWs) bands (ev): -36.7205 -36.7205 -36.7157 -36.7157 -21.8324 -21.8324 -21.7735 -21.7735 -18.3648 -18.3648 -18.3027 -18.3027 -18.0766 -18.0766 -17.9421 -17.9421 -17.8616 -17.8616 -17.6731 -17.6731 -17.5148 -17.5148 -17.4640 -17.4640 -17.3110 -17.3110 -17.1925 -17.1925 -17.1644 -17.1644 -17.1255 -17.1255 -13.9725 -13.9725 -13.8552 -13.8552 -13.8184 -13.8184 -13.8064 -13.8064 -7.3013 -7.3013 -7.0846 -7.0846 -5.0398 -5.0398 -4.9574 -4.9574 -4.6636 -4.6636 -4.5842 -4.5842 -4.4727 -4.4727 -4.2403 -4.2403 -2.1973 -2.1973 -1.9559 -1.9559 -1.9376 -1.9376 -1.6322 -1.6322 -1.5255 -1.5255 -1.3984 -1.3984 -1.3690 -1.3690 -1.1775 -1.1775 -1.0398 -1.0398 -0.9880 -0.9880 0.1540 0.1540 0.1777 0.1777 0.2836 0.2836 0.4518 0.4518 0.5460 0.5460 0.6393 0.6393 0.7224 0.7224 0.8673 0.8673 0.8840 0.8840 0.9646 0.9646 1.1006 1.1006 1.1396 1.1396 1.1786 1.1786 1.2510 1.2510 1.2683 1.2683 1.2700 1.2700 1.3129 1.3129 1.4114 1.4114 8.3640 8.3640 8.4135 8.4135 8.6085 8.6086 8.7486 8.7486 8.8272 8.8273 8.8738 8.8763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9987 0.9987 0.9776 0.9776 0.1755 0.1755 0.0561 0.0561 0.0501 0.0501 0.0022 0.0022 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 = 0.2000-0.0829-0.0000 ( 9015 PWs) bands (ev): -36.7205 -36.7205 -36.7157 -36.7157 -21.8235 -21.8235 -21.7603 -21.7603 -18.4099 -18.4099 -18.3991 -18.3991 -18.1028 -18.1028 -17.9534 -17.9534 -17.8813 -17.8813 -17.6627 -17.6627 -17.5227 -17.5227 -17.4612 -17.4612 -17.3028 -17.3028 -17.1836 -17.1836 -17.0926 -17.0926 -17.0155 -17.0155 -13.9897 -13.9897 -13.8343 -13.8343 -13.8253 -13.8253 -13.8046 -13.8046 -7.4239 -7.4239 -6.9728 -6.9728 -5.1505 -5.1505 -4.8001 -4.8001 -4.7779 -4.7779 -4.5304 -4.5304 -4.5276 -4.5276 -4.2241 -4.2241 -2.2808 -2.2808 -2.0068 -2.0068 -1.9734 -1.9734 -1.6588 -1.6588 -1.4419 -1.4419 -1.4268 -1.4268 -1.3535 -1.3535 -1.1977 -1.1977 -1.0207 -1.0207 -0.9544 -0.9544 0.1161 0.1161 0.1673 0.1673 0.2817 0.2817 0.4844 0.4844 0.5609 0.5609 0.6373 0.6373 0.6539 0.6539 0.8958 0.8958 0.9416 0.9416 0.9956 0.9956 1.0973 1.0973 1.1858 1.1858 1.1951 1.1951 1.2073 1.2073 1.3111 1.3111 1.3504 1.3504 1.3631 1.3631 1.4650 1.4650 7.9621 7.9621 8.4334 8.4334 8.4425 8.4425 8.7580 8.7580 8.7907 8.7907 8.8379 8.8379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9624 0.9624 0.9282 0.9282 0.8404 0.8404 0.0026 0.0026 0.0001 0.0001 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 0.0000 0.0000 k = 0.2000-0.0829 0.3171 ( 9017 PWs) bands (ev): -36.7201 -36.7201 -36.7161 -36.7161 -21.8172 -21.8172 -21.7658 -21.7658 -18.4189 -18.4189 -18.3837 -18.3837 -18.1061 -18.1061 -17.9851 -17.9851 -17.8462 -17.8462 -17.6798 -17.6798 -17.5086 -17.5086 -17.4696 -17.4696 -17.2899 -17.2899 -17.1931 -17.1931 -17.0903 -17.0903 -17.0227 -17.0227 -13.9719 -13.9719 -13.8468 -13.8468 -13.8265 -13.8265 -13.8082 -13.8082 -7.3766 -7.3766 -7.0020 -7.0020 -5.1267 -5.1267 -4.8530 -4.8530 -4.7244 -4.7244 -4.5947 -4.5947 -4.4388 -4.4388 -4.2601 -4.2601 -2.2511 -2.2511 -2.0037 -2.0037 -1.9450 -1.9450 -1.6205 -1.6205 -1.4824 -1.4824 -1.4135 -1.4135 -1.3662 -1.3662 -1.1969 -1.1969 -1.0561 -1.0561 -0.9869 -0.9869 0.1972 0.1972 0.2441 0.2441 0.2762 0.2762 0.4870 0.4870 0.5202 0.5202 0.6029 0.6029 0.6557 0.6557 0.8526 0.8526 0.9587 0.9587 0.9914 0.9914 1.0756 1.0756 1.1265 1.1265 1.1897 1.1897 1.2204 1.2204 1.2901 1.2901 1.3075 1.3075 1.3459 1.3459 1.4223 1.4223 8.2522 8.2522 8.4028 8.4028 8.5245 8.5246 8.7184 8.7188 8.8395 8.8401 8.8761 8.8761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9504 0.9504 0.6677 0.6677 0.0119 0.0119 0.0033 0.0033 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 0.0000 0.0000 k = 0.2000-0.0829 0.6343 ( 9017 PWs) bands (ev): -36.7188 -36.7188 -36.7173 -36.7173 -21.8007 -21.8007 -21.7809 -21.7809 -18.4086 -18.4086 -18.3863 -18.3863 -18.0909 -18.0909 -18.0416 -18.0416 -17.7848 -17.7848 -17.7249 -17.7249 -17.4884 -17.4884 -17.4785 -17.4785 -17.2592 -17.2592 -17.2208 -17.2208 -17.0746 -17.0746 -17.0454 -17.0454 -13.9304 -13.9304 -13.8842 -13.8842 -13.8223 -13.8223 -13.8157 -13.8157 -7.2504 -7.2504 -7.1014 -7.1014 -5.0545 -5.0545 -4.9506 -4.9506 -4.6459 -4.6459 -4.6141 -4.6141 -4.3778 -4.3778 -4.3308 -4.3308 -2.1770 -2.1770 -2.0827 -2.0827 -1.7764 -1.7764 -1.5882 -1.5882 -1.5005 -1.5005 -1.3974 -1.3974 -1.3744 -1.3744 -1.3244 -1.3244 -1.0830 -1.0830 -1.0365 -1.0365 0.2610 0.2610 0.3043 0.3043 0.4599 0.4599 0.4773 0.4773 0.5166 0.5166 0.5443 0.5443 0.6592 0.6592 0.7491 0.7491 0.9314 0.9314 0.9516 0.9516 1.0555 1.0555 1.0774 1.0774 1.1358 1.1358 1.1675 1.1675 1.2735 1.2735 1.2909 1.2909 1.3262 1.3262 1.3571 1.3571 8.4572 8.4572 8.5941 8.5941 8.7149 8.7150 8.7911 8.7911 8.8404 8.8405 8.8885 8.8886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9900 0.9900 0.0392 0.0392 0.0112 0.0112 0.0008 0.0008 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 = 0.2000-0.0829-0.6343 ( 9017 PWs) bands (ev): -36.7188 -36.7188 -36.7173 -36.7173 -21.8007 -21.8007 -21.7809 -21.7809 -18.4086 -18.4086 -18.3863 -18.3863 -18.0909 -18.0909 -18.0416 -18.0416 -17.7848 -17.7848 -17.7249 -17.7249 -17.4884 -17.4884 -17.4785 -17.4785 -17.2592 -17.2592 -17.2208 -17.2208 -17.0746 -17.0746 -17.0454 -17.0454 -13.9304 -13.9304 -13.8842 -13.8842 -13.8223 -13.8223 -13.8157 -13.8157 -7.2504 -7.2504 -7.1014 -7.1014 -5.0545 -5.0545 -4.9506 -4.9506 -4.6459 -4.6459 -4.6141 -4.6141 -4.3778 -4.3778 -4.3308 -4.3308 -2.1770 -2.1770 -2.0827 -2.0827 -1.7764 -1.7764 -1.5882 -1.5882 -1.5005 -1.5005 -1.3974 -1.3974 -1.3744 -1.3744 -1.3244 -1.3244 -1.0830 -1.0830 -1.0365 -1.0365 0.2610 0.2610 0.3043 0.3043 0.4599 0.4599 0.4773 0.4773 0.5166 0.5166 0.5443 0.5443 0.6592 0.6592 0.7491 0.7491 0.9314 0.9314 0.9516 0.9516 1.0555 1.0555 1.0774 1.0774 1.1358 1.1358 1.1675 1.1675 1.2735 1.2735 1.2909 1.2909 1.3262 1.3262 1.3571 1.3571 8.4572 8.4572 8.5940 8.5940 8.7149 8.7149 8.7910 8.7911 8.8405 8.8405 8.8887 8.8890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9900 0.9900 0.0392 0.0392 0.0112 0.0112 0.0008 0.0008 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 = 0.2000-0.0829-0.3171 ( 9017 PWs) bands (ev): -36.7201 -36.7201 -36.7161 -36.7161 -21.8172 -21.8172 -21.7658 -21.7658 -18.4189 -18.4189 -18.3837 -18.3837 -18.1061 -18.1061 -17.9851 -17.9851 -17.8462 -17.8462 -17.6798 -17.6798 -17.5086 -17.5086 -17.4696 -17.4696 -17.2899 -17.2899 -17.1931 -17.1931 -17.0903 -17.0903 -17.0227 -17.0227 -13.9719 -13.9719 -13.8468 -13.8468 -13.8265 -13.8265 -13.8082 -13.8082 -7.3766 -7.3766 -7.0020 -7.0020 -5.1267 -5.1267 -4.8530 -4.8530 -4.7244 -4.7244 -4.5947 -4.5947 -4.4388 -4.4388 -4.2601 -4.2601 -2.2511 -2.2511 -2.0037 -2.0037 -1.9450 -1.9450 -1.6205 -1.6205 -1.4824 -1.4824 -1.4135 -1.4135 -1.3662 -1.3662 -1.1969 -1.1969 -1.0561 -1.0561 -0.9869 -0.9869 0.1972 0.1972 0.2441 0.2441 0.2762 0.2762 0.4870 0.4870 0.5202 0.5202 0.6029 0.6029 0.6557 0.6557 0.8526 0.8526 0.9587 0.9587 0.9914 0.9914 1.0756 1.0756 1.1265 1.1265 1.1897 1.1897 1.2204 1.2204 1.2901 1.2901 1.3075 1.3075 1.3459 1.3459 1.4223 1.4223 8.2522 8.2522 8.4028 8.4028 8.5245 8.5245 8.7179 8.7179 8.8390 8.8391 8.8761 8.8761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9504 0.9504 0.6677 0.6677 0.0119 0.0119 0.0033 0.0033 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 0.0000 0.0000 k = 0.4000 0.3997-0.2348 ( 9028 PWs) bands (ev): -36.7188 -36.7188 -36.7173 -36.7173 -21.8310 -21.8310 -21.8116 -21.8116 -18.2560 -18.2560 -18.2246 -18.2246 -17.9782 -17.9782 -17.8662 -17.8662 -17.7836 -17.7836 -17.6764 -17.6764 -17.5089 -17.5089 -17.4889 -17.4889 -17.4118 -17.4118 -17.3477 -17.3477 -17.2389 -17.2389 -17.2105 -17.2105 -13.9389 -13.9389 -13.8692 -13.8692 -13.8491 -13.8491 -13.7885 -13.7885 -7.2609 -7.2609 -7.1224 -7.1224 -5.0337 -5.0337 -4.9423 -4.9423 -4.5828 -4.5828 -4.5181 -4.5181 -4.4333 -4.4333 -4.3327 -4.3327 -2.0392 -2.0392 -1.9055 -1.9055 -1.8238 -1.8238 -1.7026 -1.7026 -1.6429 -1.6429 -1.5328 -1.5328 -1.4133 -1.4133 -1.2756 -1.2756 -1.0255 -1.0255 -1.0078 -1.0078 0.0828 0.0828 0.1693 0.1693 0.2951 0.2951 0.3929 0.3929 0.4275 0.4275 0.5873 0.5873 0.7153 0.7153 0.8422 0.8422 0.9123 0.9123 1.0220 1.0220 1.0865 1.0865 1.1461 1.1461 1.1752 1.1752 1.1920 1.1920 1.3226 1.3226 1.3920 1.3920 1.4224 1.4224 1.4450 1.4450 8.3787 8.3788 8.4361 8.4362 8.7558 8.7564 8.7930 8.7936 8.8511 8.8512 8.8849 8.8867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9824 0.9824 0.9419 0.9419 0.0011 0.0011 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3997 0.0823 ( 9045 PWs) bands (ev): -36.7200 -36.7200 -36.7161 -36.7161 -21.8434 -21.8434 -21.7985 -21.7985 -18.2844 -18.2844 -18.1714 -18.1714 -18.0210 -18.0210 -17.8321 -17.8321 -17.8021 -17.8021 -17.6861 -17.6861 -17.5135 -17.5135 -17.4723 -17.4723 -17.3936 -17.3936 -17.3602 -17.3602 -17.2559 -17.2559 -17.2005 -17.2005 -13.9496 -13.9496 -13.8768 -13.8768 -13.8296 -13.8296 -13.7960 -13.7960 -7.1975 -7.1975 -7.1574 -7.1574 -5.0510 -5.0510 -4.9449 -4.9449 -4.5798 -4.5798 -4.5483 -4.5483 -4.4750 -4.4750 -4.2796 -4.2796 -2.0612 -2.0612 -1.8710 -1.8710 -1.8527 -1.8527 -1.6934 -1.6934 -1.6354 -1.6354 -1.4731 -1.4731 -1.3907 -1.3907 -1.2266 -1.2266 -1.0478 -1.0478 -1.0127 -1.0127 0.1254 0.1254 0.1344 0.1344 0.3089 0.3089 0.4013 0.4013 0.4573 0.4573 0.6099 0.6099 0.7288 0.7288 0.8087 0.8087 0.9468 0.9468 1.0204 1.0204 1.0846 1.0846 1.1471 1.1471 1.1765 1.1765 1.2125 1.2125 1.2506 1.2506 1.3301 1.3301 1.3755 1.3755 1.3921 1.3921 8.3966 8.3966 8.4983 8.4983 8.7602 8.7602 8.8087 8.8089 8.8171 8.8171 8.9030 8.9168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.9807 0.9807 0.7824 0.7824 0.1796 0.1796 0.0006 0.0006 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 0.0000 0.0000 k = 0.4000 0.3997 0.3995 ( 9046 PWs) bands (ev): -36.7204 -36.7204 -36.7157 -36.7157 -21.8472 -21.8472 -21.7935 -21.7935 -18.2916 -18.2916 -18.1309 -18.1309 -18.0543 -18.0543 -17.8669 -17.8669 -17.7668 -17.7668 -17.6946 -17.6946 -17.4995 -17.4995 -17.4662 -17.4662 -17.4006 -17.4006 -17.3649 -17.3649 -17.2633 -17.2633 -17.1990 -17.1990 -13.9377 -13.9377 -13.8946 -13.8946 -13.8143 -13.8143 -13.8103 -13.8103 -7.2474 -7.2474 -7.0498 -7.0498 -5.1498 -5.1498 -4.8675 -4.8675 -4.6024 -4.6024 -4.5646 -4.5646 -4.4756 -4.4756 -4.2689 -4.2689 -2.0554 -2.0554 -1.8604 -1.8604 -1.7856 -1.7856 -1.7073 -1.7073 -1.6751 -1.6751 -1.3762 -1.3762 -1.3558 -1.3558 -1.2199 -1.2199 -1.1009 -1.1009 -1.0225 -1.0225 0.1546 0.1546 0.2242 0.2242 0.3247 0.3247 0.4435 0.4435 0.5432 0.5432 0.5942 0.5942 0.7059 0.7059 0.7420 0.7420 0.9271 0.9271 0.9498 0.9498 1.0926 1.0926 1.1190 1.1190 1.1279 1.1279 1.1755 1.1755 1.2374 1.2374 1.2559 1.2559 1.3228 1.3228 1.3637 1.3637 8.4823 8.4823 8.5981 8.5982 8.7021 8.7022 8.7818 8.7818 8.8788 8.8788 8.9107 8.9108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9994 0.9994 0.9820 0.9820 0.3655 0.3655 0.1287 0.1287 0.0011 0.0011 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 0.3997-0.8691 ( 9045 PWs) bands (ev): -36.7199 -36.7199 -36.7161 -36.7161 -21.8411 -21.8411 -21.7996 -21.7996 -18.2896 -18.2896 -18.1356 -18.1356 -18.0533 -18.0533 -17.8706 -17.8706 -17.7543 -17.7543 -17.6929 -17.6929 -17.5008 -17.5008 -17.4709 -17.4709 -17.4193 -17.4193 -17.3541 -17.3541 -17.2532 -17.2532 -17.2062 -17.2062 -13.9115 -13.9115 -13.9089 -13.9089 -13.8371 -13.8371 -13.7960 -13.7960 -7.2905 -7.2905 -6.9988 -6.9988 -5.1817 -5.1817 -4.8343 -4.8343 -4.6118 -4.6118 -4.5416 -4.5416 -4.4547 -4.4547 -4.2996 -4.2996 -2.0257 -2.0257 -1.9172 -1.9172 -1.7467 -1.7467 -1.7240 -1.7240 -1.6396 -1.6396 -1.4385 -1.4385 -1.3206 -1.3206 -1.2379 -1.2379 -1.0972 -1.0972 -1.0387 -1.0387 0.1769 0.1769 0.2446 0.2446 0.2951 0.2951 0.4496 0.4496 0.5106 0.5106 0.5540 0.5540 0.6967 0.6967 0.7966 0.7966 0.9061 0.9061 0.9461 0.9461 1.0830 1.0830 1.1139 1.1139 1.1485 1.1485 1.1835 1.1835 1.2190 1.2190 1.2422 1.2422 1.3063 1.3063 1.4089 1.4089 8.5265 8.5266 8.5896 8.5897 8.6376 8.6376 8.7374 8.7375 8.8966 8.8970 8.9898 8.9905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9975 0.9975 0.9681 0.9681 0.6909 0.6909 0.2885 0.2885 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 0.0000 0.0000 k = 0.4000 0.3997-0.5519 ( 9022 PWs) bands (ev): -36.7187 -36.7187 -36.7173 -36.7173 -21.8276 -21.8276 -21.8142 -21.8142 -18.2805 -18.2805 -18.1766 -18.1766 -18.0254 -18.0254 -17.8289 -17.8289 -17.7938 -17.7938 -17.6788 -17.6788 -17.5042 -17.5042 -17.4857 -17.4857 -17.4278 -17.4278 -17.3429 -17.3429 -17.2378 -17.2378 -17.2140 -17.2140 -13.9209 -13.9209 -13.8831 -13.8831 -13.8538 -13.8538 -13.7888 -13.7888 -7.3073 -7.3073 -7.0358 -7.0358 -5.1266 -5.1266 -4.8652 -4.8652 -4.5924 -4.5924 -4.5246 -4.5246 -4.4034 -4.4034 -4.3575 -4.3575 -1.9908 -1.9908 -1.9764 -1.9764 -1.7467 -1.7467 -1.7123 -1.7123 -1.6351 -1.6351 -1.5803 -1.5803 -1.3225 -1.3225 -1.2590 -1.2590 -1.0560 -1.0560 -1.0379 -1.0379 0.1684 0.1684 0.2207 0.2207 0.2424 0.2424 0.3659 0.3659 0.4459 0.4459 0.5776 0.5776 0.7204 0.7204 0.8547 0.8547 0.8860 0.8860 0.9868 0.9868 1.1048 1.1048 1.1306 1.1306 1.1654 1.1654 1.1759 1.1759 1.2774 1.2774 1.3397 1.3397 1.4016 1.4016 1.4175 1.4175 8.3981 8.3981 8.5229 8.5230 8.6779 8.6779 8.8150 8.8151 8.8798 8.8800 8.9235 8.9237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9993 0.9993 0.9914 0.9914 0.9815 0.9815 0.0297 0.0297 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6824-0.3522 ( 9041 PWs) bands (ev): -36.7188 -36.7188 -36.7173 -36.7173 -21.8303 -21.8303 -21.8123 -21.8123 -18.2549 -18.2549 -18.2252 -18.2252 -17.9766 -17.9766 -17.8661 -17.8661 -17.7849 -17.7849 -17.6755 -17.6755 -17.5107 -17.5107 -17.4878 -17.4878 -17.4129 -17.4129 -17.3463 -17.3463 -17.2386 -17.2386 -17.2131 -17.2131 -13.9356 -13.9356 -13.8693 -13.8693 -13.8497 -13.8497 -13.7891 -13.7891 -7.2669 -7.2669 -7.1213 -7.1213 -5.0306 -5.0306 -4.9443 -4.9443 -4.5820 -4.5820 -4.5178 -4.5178 -4.4298 -4.4298 -4.3421 -4.3421 -2.0274 -2.0274 -1.9130 -1.9130 -1.8173 -1.8173 -1.7177 -1.7177 -1.6321 -1.6321 -1.5133 -1.5133 -1.3783 -1.3783 -1.2999 -1.2999 -1.0421 -1.0421 -1.0073 -1.0073 0.0677 0.0677 0.2236 0.2236 0.2869 0.2869 0.3703 0.3703 0.4415 0.4415 0.5926 0.5926 0.7108 0.7108 0.8218 0.8218 0.9555 0.9555 1.0223 1.0223 1.0850 1.0850 1.1174 1.1174 1.1503 1.1503 1.1798 1.1798 1.3425 1.3425 1.3907 1.3907 1.4145 1.4145 1.4276 1.4276 8.3979 8.3979 8.4282 8.4283 8.7885 8.7887 8.8300 8.8302 8.8375 8.8376 8.8692 8.8692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9971 0.9971 0.9755 0.9755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6824-0.0351 ( 9039 PWs) bands (ev): -36.7188 -36.7188 -36.7173 -36.7173 -21.8281 -21.8281 -21.8136 -21.8136 -18.2808 -18.2808 -18.1783 -18.1783 -18.0246 -18.0246 -17.8310 -17.8310 -17.7951 -17.7951 -17.6807 -17.6807 -17.5024 -17.5024 -17.4825 -17.4825 -17.4319 -17.4319 -17.3436 -17.3436 -17.2330 -17.2330 -17.2108 -17.2108 -13.9214 -13.9214 -13.8831 -13.8831 -13.8566 -13.8566 -13.7887 -13.7887 -7.3062 -7.3062 -7.0314 -7.0314 -5.1260 -5.1260 -4.8672 -4.8672 -4.5945 -4.5945 -4.5297 -4.5297 -4.4093 -4.4093 -4.3493 -4.3493 -1.9790 -1.9790 -1.9755 -1.9755 -1.7665 -1.7665 -1.6937 -1.6937 -1.6179 -1.6179 -1.5563 -1.5563 -1.3447 -1.3447 -1.2920 -1.2920 -1.0580 -1.0580 -1.0426 -1.0426 0.1229 0.1229 0.2171 0.2171 0.2944 0.2944 0.3530 0.3530 0.4423 0.4423 0.5897 0.5897 0.7017 0.7017 0.8776 0.8776 0.9155 0.9155 1.0217 1.0217 1.0862 1.0862 1.1252 1.1252 1.1496 1.1496 1.1872 1.1872 1.2572 1.2572 1.3535 1.3535 1.3830 1.3830 1.4174 1.4174 8.4045 8.4045 8.5287 8.5287 8.7175 8.7176 8.8107 8.8107 8.8610 8.8612 8.8931 8.8932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9973 0.9973 0.9586 0.9586 0.1184 0.1184 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6824 0.2821 ( 9038 PWs) bands (ev): -36.7199 -36.7199 -36.7161 -36.7161 -21.8412 -21.8412 -21.7993 -21.7993 -18.2901 -18.2901 -18.1378 -18.1378 -18.0526 -18.0526 -17.8721 -17.8721 -17.7543 -17.7543 -17.6947 -17.6947 -17.5006 -17.5006 -17.4686 -17.4686 -17.4212 -17.4212 -17.3545 -17.3545 -17.2492 -17.2492 -17.2030 -17.2030 -13.9138 -13.9138 -13.9085 -13.9085 -13.8378 -13.8378 -13.7969 -13.7969 -7.2866 -7.2866 -6.9974 -6.9974 -5.1821 -5.1821 -4.8343 -4.8343 -4.6178 -4.6178 -4.5460 -4.5460 -4.4559 -4.4559 -4.2908 -4.2908 -2.0249 -2.0249 -1.9150 -1.9150 -1.7575 -1.7575 -1.7069 -1.7069 -1.6365 -1.6365 -1.4280 -1.4280 -1.3334 -1.3334 -1.2530 -1.2530 -1.1061 -1.1061 -1.0389 -1.0389 0.1590 0.1590 0.2252 0.2252 0.2998 0.2998 0.4250 0.4250 0.5630 0.5630 0.5760 0.5760 0.7031 0.7031 0.8077 0.8077 0.9028 0.9028 1.0027 1.0027 1.0848 1.0848 1.1282 1.1282 1.1416 1.1416 1.1666 1.1666 1.2009 1.2009 1.2123 1.2123 1.2923 1.2923 1.4050 1.4050 8.5406 8.5406 8.6140 8.6140 8.6318 8.6318 8.7010 8.7010 8.8876 8.8877 8.9859 8.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9985 0.9985 0.9906 0.9906 0.8940 0.8940 0.7857 0.7857 0.0101 0.0101 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 0.6824-0.9865 ( 9051 PWs) bands (ev): -36.7204 -36.7204 -36.7157 -36.7157 -21.8470 -21.8470 -21.7938 -21.7938 -18.2912 -18.2912 -18.1323 -18.1323 -18.0530 -18.0530 -17.8665 -17.8665 -17.7657 -17.7657 -17.6935 -17.6935 -17.5001 -17.5001 -17.4690 -17.4690 -17.3994 -17.3994 -17.3636 -17.3636 -17.2642 -17.2642 -17.2011 -17.2011 -13.9392 -13.9392 -13.8921 -13.8921 -13.8132 -13.8132 -13.8107 -13.8107 -7.2459 -7.2459 -7.0573 -7.0573 -5.1487 -5.1487 -4.8685 -4.8685 -4.6067 -4.6067 -4.5641 -4.5641 -4.4707 -4.4707 -4.2679 -4.2679 -2.0601 -2.0601 -1.8660 -1.8660 -1.7946 -1.7946 -1.6998 -1.6998 -1.6646 -1.6646 -1.3779 -1.3779 -1.3473 -1.3473 -1.2047 -1.2047 -1.0923 -1.0923 -1.0247 -1.0247 0.1358 0.1358 0.2473 0.2473 0.3129 0.3129 0.4649 0.4649 0.5582 0.5582 0.5945 0.5945 0.7024 0.7024 0.7331 0.7331 0.8608 0.8608 0.9747 0.9747 1.1180 1.1180 1.1407 1.1407 1.1481 1.1481 1.1799 1.1799 1.2087 1.2087 1.2198 1.2198 1.3189 1.3189 1.3489 1.3489 8.4720 8.4720 8.6020 8.6020 8.6927 8.6927 8.7886 8.7886 8.8888 8.8888 8.9111 8.9112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9986 0.9986 0.9976 0.9976 0.9753 0.9753 0.8261 0.8261 0.6787 0.6787 0.0014 0.0014 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 0.6824-0.6694 ( 9049 PWs) bands (ev): -36.7200 -36.7200 -36.7161 -36.7161 -21.8429 -21.8429 -21.7991 -21.7991 -18.2836 -18.2836 -18.1706 -18.1706 -18.0204 -18.0204 -17.8292 -17.8292 -17.8017 -17.8017 -17.6836 -17.6836 -17.5171 -17.5171 -17.4742 -17.4742 -17.3920 -17.3920 -17.3572 -17.3572 -17.2604 -17.2604 -17.2056 -17.2056 -13.9460 -13.9460 -13.8766 -13.8766 -13.8283 -13.8283 -13.7961 -13.7961 -7.1980 -7.1980 -7.1686 -7.1686 -5.0505 -5.0505 -4.9432 -4.9432 -4.5774 -4.5774 -4.5513 -4.5513 -4.4684 -4.4684 -4.2862 -4.2862 -2.0618 -2.0618 -1.8740 -1.8740 -1.8605 -1.8605 -1.6945 -1.6945 -1.6319 -1.6319 -1.4738 -1.4738 -1.3542 -1.3542 -1.1994 -1.1994 -1.0444 -1.0444 -1.0251 -1.0251 0.1343 0.1343 0.1973 0.1973 0.2758 0.2758 0.3381 0.3381 0.5168 0.5168 0.6048 0.6048 0.7430 0.7430 0.7793 0.7793 0.9254 0.9254 0.9959 0.9959 1.1157 1.1157 1.1436 1.1436 1.1597 1.1597 1.2204 1.2204 1.2628 1.2628 1.3032 1.3032 1.3475 1.3475 1.3861 1.3861 8.3868 8.3869 8.5258 8.5258 8.7372 8.7372 8.8268 8.8271 8.8345 8.8346 8.9326 8.9327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9983 0.9983 0.9943 0.9943 0.6676 0.6676 0.0820 0.0820 0.0046 0.0046 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 0.0000 0.0000 k = 0.4000 0.9651-0.4696 ( 9048 PWs) bands (ev): -36.7201 -36.7201 -36.7161 -36.7161 -21.8279 -21.8279 -21.7787 -21.7787 -18.3524 -18.3524 -18.3223 -18.3223 -18.0744 -18.0744 -17.9294 -17.9294 -17.8565 -17.8565 -17.6702 -17.6702 -17.5263 -17.5263 -17.4730 -17.4730 -17.3045 -17.3045 -17.2003 -17.2003 -17.1740 -17.1740 -17.1084 -17.1084 -13.9657 -13.9657 -13.8549 -13.8549 -13.8189 -13.8189 -13.8057 -13.8057 -7.3945 -7.3945 -7.0104 -7.0104 -5.1113 -5.1113 -4.8641 -4.8641 -4.6950 -4.6950 -4.5257 -4.5257 -4.4994 -4.4994 -4.2598 -4.2598 -2.2027 -2.2027 -1.9720 -1.9720 -1.9446 -1.9446 -1.6325 -1.6325 -1.5359 -1.5359 -1.3732 -1.3732 -1.3404 -1.3404 -1.2517 -1.2517 -1.0193 -1.0193 -0.9845 -0.9845 0.0738 0.0738 0.2424 0.2424 0.2959 0.2959 0.4086 0.4086 0.5275 0.5275 0.6598 0.6598 0.7432 0.7432 0.8218 0.8218 0.9319 0.9319 0.9416 0.9416 1.0755 1.0755 1.1387 1.1387 1.1565 1.1565 1.2944 1.2944 1.3183 1.3183 1.3348 1.3348 1.3520 1.3520 1.3755 1.3755 8.3342 8.3343 8.4484 8.4484 8.6086 8.6091 8.7654 8.7662 8.8526 8.8557 8.8594 8.8643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9955 0.9955 0.0087 0.0087 0.0015 0.0015 0.0004 0.0004 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 0.0000 0.0000 k = 0.4000 0.9651-0.1525 ( 9026 PWs) bands (ev): -36.7188 -36.7188 -36.7173 -36.7173 -21.8137 -21.8137 -21.7919 -21.7919 -18.3630 -18.3630 -18.2991 -18.2991 -18.0991 -18.0991 -17.9517 -17.9517 -17.8129 -17.8129 -17.7016 -17.7016 -17.5021 -17.5021 -17.4822 -17.4822 -17.2773 -17.2773 -17.2217 -17.2217 -17.1797 -17.1797 -17.1052 -17.1052 -13.9405 -13.9405 -13.8709 -13.8709 -13.8366 -13.8366 -13.8008 -13.8008 -7.3852 -7.3852 -6.9716 -6.9716 -5.1588 -5.1588 -4.8095 -4.8095 -4.6994 -4.6994 -4.5593 -4.5593 -4.4018 -4.4018 -4.3294 -4.3294 -2.1609 -2.1609 -1.9985 -1.9985 -1.8435 -1.8435 -1.6044 -1.6044 -1.5956 -1.5956 -1.3902 -1.3902 -1.3471 -1.3471 -1.2740 -1.2740 -1.0738 -1.0738 -1.0376 -1.0376 0.1464 0.1464 0.3006 0.3006 0.3467 0.3467 0.4111 0.4111 0.4468 0.4468 0.5996 0.5996 0.7332 0.7332 0.7680 0.7680 0.9483 0.9483 0.9556 0.9556 1.0898 1.0898 1.1281 1.1281 1.1586 1.1586 1.2581 1.2581 1.3059 1.3059 1.3279 1.3279 1.3336 1.3336 1.3424 1.3424 8.4045 8.4045 8.5066 8.5066 8.7540 8.7544 8.7933 8.7948 8.8368 8.8370 8.8418 8.8420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9948 0.9948 0.1120 0.1120 0.0037 0.0037 0.0007 0.0007 0.0005 0.0005 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 0.9651 0.1647 ( 9001 PWs) bands (ev): -36.7188 -36.7188 -36.7173 -36.7173 -21.8093 -21.8093 -21.7950 -21.7950 -18.3609 -18.3609 -18.2932 -18.2932 -18.0916 -18.0916 -17.9951 -17.9951 -17.7769 -17.7769 -17.7327 -17.7327 -17.4831 -17.4831 -17.4770 -17.4770 -17.2562 -17.2562 -17.2401 -17.2401 -17.1720 -17.1720 -17.1219 -17.1219 -13.9096 -13.9096 -13.9017 -13.9017 -13.8452 -13.8452 -13.7993 -13.7993 -7.2945 -7.2945 -7.0227 -7.0227 -5.1465 -5.1465 -4.8586 -4.8586 -4.6578 -4.6578 -4.5744 -4.5744 -4.3923 -4.3923 -4.3315 -4.3315 -2.0810 -2.0810 -2.0716 -2.0716 -1.6967 -1.6967 -1.6878 -1.6878 -1.4784 -1.4784 -1.4752 -1.4752 -1.3268 -1.3268 -1.3043 -1.3043 -1.1032 -1.1032 -1.0810 -1.0810 0.2304 0.2304 0.2731 0.2731 0.3235 0.3235 0.5087 0.5087 0.5696 0.5696 0.5833 0.5833 0.7087 0.7087 0.7801 0.7801 0.9010 0.9010 0.9664 0.9664 1.0754 1.0754 1.0829 1.0829 1.1390 1.1390 1.1717 1.1717 1.2151 1.2151 1.2224 1.2224 1.3139 1.3139 1.3638 1.3638 8.5725 8.5725 8.6115 8.6116 8.6414 8.6416 8.6909 8.6910 8.9095 8.9095 8.9516 8.9519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9864 0.9864 0.7477 0.7477 0.6357 0.6357 0.0021 0.0021 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 0.9651-1.1039 ( 9002 PWs) bands (ev): -36.7200 -36.7200 -36.7161 -36.7161 -21.8248 -21.8248 -21.7796 -21.7796 -18.3613 -18.3613 -18.2974 -18.2974 -18.0692 -18.0692 -18.0013 -18.0013 -17.8133 -17.8133 -17.7010 -17.7010 -17.4914 -17.4914 -17.4678 -17.4678 -17.2928 -17.2928 -17.2070 -17.2070 -17.1566 -17.1566 -17.1408 -17.1408 -13.9492 -13.9492 -13.8659 -13.8659 -13.8388 -13.8388 -13.8021 -13.8021 -7.1774 -7.1774 -7.1635 -7.1635 -5.0634 -5.0634 -4.9494 -4.9494 -4.6344 -4.6344 -4.6120 -4.6120 -4.4257 -4.4257 -4.2771 -4.2771 -2.1462 -2.1462 -1.9939 -1.9939 -1.8357 -1.8357 -1.5803 -1.5803 -1.5616 -1.5616 -1.3829 -1.3829 -1.3611 -1.3611 -1.2228 -1.2228 -1.0900 -1.0900 -1.0382 -1.0382 0.1594 0.1594 0.2782 0.2782 0.3924 0.3924 0.4686 0.4686 0.6197 0.6197 0.6408 0.6408 0.6730 0.6730 0.7797 0.7797 0.8297 0.8297 1.0009 1.0009 1.0951 1.0951 1.1184 1.1184 1.1386 1.1386 1.1556 1.1556 1.1653 1.1653 1.2090 1.2090 1.2818 1.2818 1.3994 1.3994 8.4759 8.4759 8.5427 8.5427 8.7332 8.7332 8.8262 8.8264 8.8494 8.8495 8.8869 8.8870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9988 0.9988 0.9958 0.9958 0.9914 0.9914 0.8228 0.8228 0.0216 0.0216 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 0.9651-0.7868 ( 9045 PWs) bands (ev): -36.7205 -36.7205 -36.7157 -36.7157 -21.8321 -21.8321 -21.7739 -21.7739 -18.3648 -18.3648 -18.3030 -18.3030 -18.0750 -18.0750 -17.9408 -17.9408 -17.8606 -17.8606 -17.6717 -17.6717 -17.5172 -17.5172 -17.4653 -17.4653 -17.3124 -17.3124 -17.1949 -17.1949 -17.1639 -17.1639 -17.1248 -17.1248 -13.9698 -13.9698 -13.8553 -13.8553 -13.8182 -13.8182 -13.8062 -13.8062 -7.3110 -7.3110 -7.0826 -7.0826 -5.0391 -5.0391 -4.9578 -4.9578 -4.6634 -4.6634 -4.5873 -4.5873 -4.4707 -4.4707 -4.2404 -4.2404 -2.1985 -2.1985 -1.9659 -1.9659 -1.9409 -1.9409 -1.6216 -1.6216 -1.5256 -1.5256 -1.3780 -1.3780 -1.3643 -1.3643 -1.1629 -1.1629 -1.0252 -1.0252 -0.9914 -0.9914 0.1577 0.1577 0.2123 0.2123 0.2449 0.2449 0.4215 0.4215 0.6046 0.6046 0.6717 0.6717 0.7141 0.7141 0.8333 0.8333 0.8722 0.8722 0.9632 0.9632 1.1063 1.1063 1.1272 1.1272 1.2081 1.2081 1.2350 1.2350 1.2502 1.2502 1.2652 1.2652 1.2746 1.2746 1.3969 1.3969 8.3928 8.3928 8.4687 8.4687 8.6197 8.6197 8.8308 8.8308 8.8359 8.8359 8.8678 8.8678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.9995 0.8331 0.8331 0.4080 0.4080 0.1843 0.1843 0.0696 0.0696 0.0362 0.0362 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 = 0.4000-0.1658 0.0000 ( 9058 PWs) bands (ev): -36.7205 -36.7205 -36.7157 -36.7157 -21.8229 -21.8229 -21.7611 -21.7611 -18.4106 -18.4106 -18.3990 -18.3990 -18.0986 -18.0986 -17.9501 -17.9501 -17.8808 -17.8808 -17.6601 -17.6601 -17.5285 -17.5285 -17.4638 -17.4638 -17.3059 -17.3059 -17.1881 -17.1881 -17.0909 -17.0909 -17.0142 -17.0142 -13.9817 -13.9817 -13.8365 -13.8365 -13.8254 -13.8254 -13.8044 -13.8044 -7.4423 -7.4423 -6.9682 -6.9682 -5.1476 -5.1476 -4.7993 -4.7993 -4.7815 -4.7815 -4.5341 -4.5341 -4.5285 -4.5285 -4.2252 -4.2252 -2.2807 -2.2807 -2.0277 -2.0277 -1.9786 -1.9786 -1.6424 -1.6424 -1.4467 -1.4467 -1.3843 -1.3843 -1.2557 -1.2557 -1.2503 -1.2503 -0.9993 -0.9993 -0.9581 -0.9581 0.1139 0.1139 0.1916 0.1916 0.2481 0.2481 0.5436 0.5436 0.6123 0.6123 0.6259 0.6259 0.6901 0.6901 0.8646 0.8646 0.9188 0.9188 0.9861 0.9861 1.0516 1.0516 1.1281 1.1281 1.2059 1.2059 1.2193 1.2193 1.2855 1.2855 1.3311 1.3311 1.3449 1.3449 1.4195 1.4195 8.2030 8.2030 8.4550 8.4550 8.4587 8.4587 8.7559 8.7571 8.7984 8.8359 8.8391 8.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8537 0.8537 0.6866 0.6866 0.0165 0.0165 0.0006 0.0006 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 0.0000 0.0000 k = 0.4000-0.1658 0.3171 ( 9038 PWs) bands (ev): -36.7201 -36.7201 -36.7161 -36.7161 -21.8166 -21.8166 -21.7664 -21.7664 -18.4191 -18.4191 -18.3837 -18.3837 -18.1045 -18.1045 -17.9858 -17.9858 -17.8442 -17.8442 -17.6798 -17.6798 -17.5110 -17.5110 -17.4695 -17.4695 -17.2905 -17.2905 -17.1948 -17.1948 -17.0899 -17.0899 -17.0223 -17.0223 -13.9683 -13.9683 -13.8461 -13.8461 -13.8269 -13.8269 -13.8092 -13.8092 -7.3905 -7.3905 -6.9965 -6.9965 -5.1263 -5.1263 -4.8556 -4.8556 -4.7242 -4.7242 -4.5948 -4.5948 -4.4426 -4.4426 -4.2612 -4.2612 -2.2511 -2.2511 -2.0070 -2.0070 -1.9575 -1.9575 -1.6036 -1.6036 -1.4691 -1.4691 -1.3877 -1.3877 -1.3298 -1.3298 -1.2014 -1.2014 -1.0449 -1.0449 -1.0042 -1.0042 0.1920 0.1920 0.2426 0.2426 0.2625 0.2625 0.5314 0.5314 0.5618 0.5618 0.6232 0.6232 0.6535 0.6535 0.8447 0.8447 0.9500 0.9500 0.9720 0.9720 1.0720 1.0720 1.1249 1.1249 1.1383 1.1383 1.2244 1.2244 1.2682 1.2682 1.2894 1.2894 1.3254 1.3254 1.3964 1.3964 8.4068 8.4070 8.4387 8.4387 8.5511 8.5511 8.7547 8.7553 8.8275 8.8276 8.8693 8.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9988 0.9988 0.6009 0.6009 0.0565 0.0565 0.0125 0.0125 0.0009 0.0009 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 = 0.4000-0.1658 0.6343 ( 9016 PWs) bands (ev): -36.7188 -36.7188 -36.7173 -36.7173 -21.8004 -21.8004 -21.7811 -21.7811 -18.4086 -18.4086 -18.3860 -18.3860 -18.0934 -18.0934 -18.0450 -18.0450 -17.7850 -17.7850 -17.7271 -17.7271 -17.4854 -17.4854 -17.4750 -17.4750 -17.2560 -17.2560 -17.2181 -17.2181 -17.0761 -17.0761 -17.0467 -17.0467 -13.9321 -13.9321 -13.8849 -13.8849 -13.8214 -13.8214 -13.8166 -13.8166 -7.2539 -7.2539 -7.0969 -7.0969 -5.0574 -5.0574 -4.9537 -4.9537 -4.6466 -4.6466 -4.6149 -4.6149 -4.3787 -4.3787 -4.3303 -4.3303 -2.1754 -2.1754 -2.0821 -2.0821 -1.7744 -1.7744 -1.5772 -1.5772 -1.4857 -1.4857 -1.3853 -1.3853 -1.3710 -1.3710 -1.3077 -1.3077 -1.0972 -1.0972 -1.0717 -1.0717 0.2352 0.2352 0.3064 0.3064 0.4402 0.4402 0.5094 0.5094 0.5818 0.5818 0.6001 0.6001 0.6455 0.6455 0.7688 0.7688 0.8906 0.8906 0.9758 0.9758 1.0489 1.0489 1.0897 1.0897 1.1233 1.1233 1.1555 1.1555 1.2447 1.2447 1.2637 1.2637 1.3026 1.3026 1.3319 1.3319 8.5062 8.5062 8.6317 8.6318 8.7119 8.7120 8.8037 8.8039 8.8271 8.8272 8.8812 8.8817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9958 0.9958 0.2527 0.2527 0.0769 0.0769 0.0048 0.0048 0.0006 0.0006 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 = 0.4000-0.1658-0.6343 ( 9016 PWs) bands (ev): -36.7188 -36.7188 -36.7173 -36.7173 -21.8004 -21.8004 -21.7811 -21.7811 -18.4086 -18.4086 -18.3860 -18.3860 -18.0934 -18.0934 -18.0450 -18.0450 -17.7850 -17.7850 -17.7271 -17.7271 -17.4854 -17.4854 -17.4750 -17.4750 -17.2560 -17.2560 -17.2181 -17.2181 -17.0761 -17.0761 -17.0467 -17.0467 -13.9321 -13.9321 -13.8849 -13.8849 -13.8214 -13.8214 -13.8166 -13.8166 -7.2539 -7.2539 -7.0969 -7.0969 -5.0574 -5.0574 -4.9537 -4.9537 -4.6466 -4.6466 -4.6149 -4.6149 -4.3787 -4.3787 -4.3303 -4.3303 -2.1754 -2.1754 -2.0821 -2.0821 -1.7744 -1.7744 -1.5772 -1.5772 -1.4857 -1.4857 -1.3853 -1.3853 -1.3710 -1.3710 -1.3077 -1.3077 -1.0972 -1.0972 -1.0717 -1.0717 0.2352 0.2352 0.3064 0.3064 0.4402 0.4402 0.5094 0.5094 0.5818 0.5818 0.6001 0.6001 0.6455 0.6455 0.7688 0.7688 0.8906 0.8906 0.9758 0.9758 1.0489 1.0489 1.0897 1.0897 1.1233 1.1233 1.1555 1.1555 1.2447 1.2447 1.2637 1.2637 1.3026 1.3026 1.3319 1.3319 8.5062 8.5062 8.6316 8.6316 8.7119 8.7119 8.8029 8.8029 8.8271 8.8271 8.8810 8.8812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9958 0.9958 0.2527 0.2527 0.0769 0.0769 0.0048 0.0048 0.0006 0.0006 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 = 0.4000-0.1658-0.3171 ( 9038 PWs) bands (ev): -36.7201 -36.7201 -36.7161 -36.7161 -21.8166 -21.8166 -21.7664 -21.7664 -18.4191 -18.4191 -18.3837 -18.3837 -18.1045 -18.1045 -17.9858 -17.9858 -17.8442 -17.8442 -17.6798 -17.6798 -17.5110 -17.5110 -17.4695 -17.4695 -17.2905 -17.2905 -17.1948 -17.1948 -17.0899 -17.0899 -17.0223 -17.0223 -13.9683 -13.9683 -13.8461 -13.8461 -13.8269 -13.8269 -13.8092 -13.8092 -7.3905 -7.3905 -6.9965 -6.9965 -5.1263 -5.1263 -4.8556 -4.8556 -4.7242 -4.7242 -4.5948 -4.5948 -4.4426 -4.4426 -4.2612 -4.2612 -2.2511 -2.2511 -2.0070 -2.0070 -1.9575 -1.9575 -1.6036 -1.6036 -1.4691 -1.4691 -1.3877 -1.3877 -1.3298 -1.3298 -1.2014 -1.2014 -1.0449 -1.0449 -1.0042 -1.0042 0.1920 0.1920 0.2426 0.2426 0.2625 0.2625 0.5314 0.5314 0.5618 0.5618 0.6232 0.6232 0.6535 0.6535 0.8447 0.8447 0.9500 0.9500 0.9720 0.9720 1.0720 1.0720 1.1249 1.1249 1.1383 1.1383 1.2244 1.2244 1.2682 1.2682 1.2894 1.2894 1.3254 1.3254 1.3964 1.3964 8.4068 8.4068 8.4387 8.4387 8.5510 8.5510 8.7542 8.7543 8.8267 8.8268 8.8688 8.8690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9988 0.9988 0.6009 0.6009 0.0565 0.0565 0.0125 0.0125 0.0009 0.0009 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 0.1169-0.1174 ( 9043 PWs) bands (ev): -36.7201 -36.7201 -36.7161 -36.7161 -21.8283 -21.8283 -21.7783 -21.7783 -18.3524 -18.3524 -18.3221 -18.3221 -18.0766 -18.0766 -17.9298 -17.9298 -17.8576 -17.8576 -17.6714 -17.6714 -17.5233 -17.5233 -17.4721 -17.4721 -17.3034 -17.3034 -17.1984 -17.1984 -17.1740 -17.1740 -17.1093 -17.1093 -13.9700 -13.9700 -13.8545 -13.8545 -13.8188 -13.8188 -13.8049 -13.8049 -7.3858 -7.3858 -7.0119 -7.0119 -5.1133 -5.1133 -4.8634 -4.8634 -4.6944 -4.6944 -4.5283 -4.5283 -4.4953 -4.4953 -4.2567 -4.2567 -2.2042 -2.2042 -1.9667 -1.9667 -1.9406 -1.9406 -1.6484 -1.6484 -1.5277 -1.5277 -1.4118 -1.4118 -1.3664 -1.3664 -1.2379 -1.2379 -1.0201 -1.0201 -0.9740 -0.9740 0.0788 0.0788 0.2016 0.2016 0.3294 0.3294 0.4125 0.4125 0.4928 0.4928 0.6354 0.6354 0.7344 0.7344 0.8197 0.8197 0.9430 0.9430 0.9818 0.9818 1.0669 1.0669 1.1621 1.1621 1.1965 1.1965 1.2729 1.2729 1.3105 1.3105 1.3223 1.3223 1.3740 1.3740 1.4142 1.4142 8.2568 8.2568 8.4458 8.4458 8.5384 8.5385 8.7474 8.7474 8.8286 8.8286 8.8568 8.8568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932 0.9211 0.9211 0.0407 0.0407 0.0027 0.0027 0.0011 0.0011 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 0.0000 0.0000 k = 0.4000 0.1169 0.1997 ( 9058 PWs) bands (ev): -36.7205 -36.7205 -36.7157 -36.7157 -21.8324 -21.8324 -21.7735 -21.7735 -18.3648 -18.3648 -18.3027 -18.3027 -18.0766 -18.0766 -17.9421 -17.9421 -17.8616 -17.8616 -17.6731 -17.6731 -17.5148 -17.5148 -17.4640 -17.4640 -17.3110 -17.3110 -17.1925 -17.1925 -17.1644 -17.1644 -17.1255 -17.1255 -13.9725 -13.9725 -13.8552 -13.8552 -13.8184 -13.8184 -13.8064 -13.8064 -7.3013 -7.3013 -7.0846 -7.0846 -5.0398 -5.0398 -4.9574 -4.9574 -4.6635 -4.6635 -4.5842 -4.5842 -4.4727 -4.4727 -4.2403 -4.2403 -2.1973 -2.1973 -1.9559 -1.9559 -1.9376 -1.9376 -1.6322 -1.6322 -1.5255 -1.5255 -1.3984 -1.3984 -1.3689 -1.3689 -1.1775 -1.1775 -1.0398 -1.0398 -0.9880 -0.9880 0.1540 0.1540 0.1777 0.1777 0.2835 0.2835 0.4518 0.4518 0.5460 0.5460 0.6393 0.6393 0.7224 0.7224 0.8673 0.8673 0.8840 0.8840 0.9646 0.9646 1.1006 1.1006 1.1396 1.1396 1.1786 1.1786 1.2510 1.2510 1.2683 1.2683 1.2700 1.2700 1.3129 1.3129 1.4114 1.4114 8.3640 8.3640 8.4135 8.4135 8.6086 8.6086 8.7486 8.7487 8.8273 8.8273 8.8746 8.8751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9987 0.9987 0.9776 0.9776 0.1755 0.1755 0.0561 0.0561 0.0501 0.0501 0.0022 0.0022 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 0.1169 0.5169 ( 9018 PWs) bands (ev): -36.7200 -36.7200 -36.7161 -36.7161 -21.8249 -21.8249 -21.7795 -21.7795 -18.3615 -18.3615 -18.2968 -18.2968 -18.0689 -18.0689 -18.0003 -18.0003 -17.8141 -17.8141 -17.7001 -17.7001 -17.4923 -17.4923 -17.4687 -17.4687 -17.2933 -17.2933 -17.2077 -17.2077 -17.1558 -17.1558 -17.1408 -17.1408 -13.9481 -13.9481 -13.8667 -13.8667 -13.8396 -13.8396 -13.8015 -13.8015 -7.1828 -7.1828 -7.1561 -7.1561 -5.0633 -5.0633 -4.9475 -4.9475 -4.6330 -4.6330 -4.6106 -4.6106 -4.4260 -4.4260 -4.2805 -4.2805 -2.1437 -2.1437 -1.9937 -1.9937 -1.8317 -1.8317 -1.5883 -1.5883 -1.5653 -1.5653 -1.3846 -1.3846 -1.3640 -1.3640 -1.2353 -1.2353 -1.0984 -1.0984 -1.0247 -1.0247 0.1876 0.1876 0.2639 0.2639 0.3850 0.3850 0.4789 0.4789 0.5834 0.5834 0.5982 0.5982 0.6544 0.6544 0.8114 0.8114 0.8713 0.8713 0.9745 0.9745 1.0690 1.0690 1.1065 1.1065 1.1405 1.1405 1.1533 1.1533 1.2098 1.2098 1.2367 1.2367 1.3012 1.3012 1.4068 1.4068 8.4645 8.4645 8.5396 8.5396 8.7315 8.7316 8.8302 8.8302 8.8431 8.8431 8.8997 8.8999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9986 0.9986 0.9964 0.9964 0.8142 0.8142 0.3786 0.3786 0.0053 0.0053 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 0.1169-0.7517 ( 9028 PWs) bands (ev): -36.7188 -36.7188 -36.7173 -36.7173 -21.8092 -21.8092 -21.7951 -21.7951 -18.3610 -18.3610 -18.2933 -18.2933 -18.0899 -18.0899 -17.9933 -17.9933 -17.7760 -17.7760 -17.7313 -17.7313 -17.4851 -17.4851 -17.4796 -17.4796 -17.2579 -17.2579 -17.2419 -17.2419 -17.1715 -17.1715 -17.1217 -17.1217 -13.9084 -13.9084 -13.9013 -13.9013 -13.8446 -13.8446 -13.7992 -13.7992 -7.2966 -7.2966 -7.0228 -7.0228 -5.1459 -5.1459 -4.8567 -4.8567 -4.6563 -4.6563 -4.5718 -4.5718 -4.3909 -4.3909 -4.3350 -4.3350 -2.0860 -2.0860 -2.0708 -2.0708 -1.6983 -1.6983 -1.6917 -1.6917 -1.4931 -1.4931 -1.4824 -1.4824 -1.3204 -1.3204 -1.3025 -1.3025 -1.0906 -1.0906 -1.0692 -1.0692 0.2213 0.2213 0.2960 0.2960 0.3483 0.3483 0.4861 0.4861 0.5271 0.5271 0.5707 0.5707 0.6854 0.6854 0.7968 0.7968 0.8928 0.8928 0.9666 0.9666 1.0577 1.0577 1.0760 1.0760 1.1483 1.1483 1.1685 1.1685 1.2244 1.2244 1.2610 1.2610 1.3272 1.3272 1.3770 1.3770 8.5342 8.5342 8.6082 8.6082 8.6547 8.6547 8.6871 8.6871 8.9152 8.9152 8.9529 8.9530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.9891 0.9891 0.6011 0.6011 0.0924 0.0924 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 0.0000 0.0000 k = 0.4000 0.1169-0.4345 ( 9026 PWs) bands (ev): -36.7189 -36.7189 -36.7173 -36.7173 -21.8141 -21.8141 -21.7916 -21.7916 -18.3631 -18.3631 -18.2992 -18.2992 -18.0990 -18.0990 -17.9502 -17.9502 -17.8133 -17.8133 -17.7006 -17.7006 -17.5024 -17.5024 -17.4833 -17.4833 -17.2780 -17.2780 -17.2224 -17.2224 -17.1792 -17.1792 -17.1055 -17.1055 -13.9418 -13.9418 -13.8712 -13.8712 -13.8351 -13.8351 -13.8006 -13.8006 -7.3818 -7.3818 -6.9737 -6.9737 -5.1593 -5.1593 -4.8078 -4.8078 -4.6991 -4.6991 -4.5594 -4.5594 -4.4012 -4.4012 -4.3249 -4.3249 -2.1667 -2.1667 -1.9962 -1.9962 -1.8439 -1.8439 -1.6201 -1.6201 -1.5963 -1.5963 -1.4388 -1.4388 -1.3454 -1.3454 -1.2479 -1.2479 -1.0644 -1.0644 -1.0233 -1.0233 0.1646 0.1646 0.2858 0.2858 0.3413 0.3413 0.3960 0.3960 0.4455 0.4455 0.5907 0.5907 0.7201 0.7201 0.7768 0.7768 0.9258 0.9258 0.9765 0.9765 1.0833 1.0833 1.1536 1.1536 1.1594 1.1594 1.2713 1.2713 1.2994 1.2994 1.3196 1.3196 1.3375 1.3375 1.3765 1.3765 8.3918 8.3918 8.4813 8.4813 8.7280 8.7281 8.7629 8.7630 8.8130 8.8131 8.8495 8.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.9944 0.9944 0.0456 0.0456 0.0060 0.0060 0.0014 0.0014 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 0.0000 0.0000 the Fermi energy is 1.2299 ev ! total energy = -579.85335420 Ry Harris-Foulkes estimate = -579.85335420 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -303.98410582 Ry hartree contribution = 194.70139428 Ry xc contribution = -122.90340777 Ry ewald contribution = -347.66563070 Ry smearing contrib. (-TS) = -0.00160419 Ry convergence has been achieved in 27 iterations Writing output data file CaSO6.save init_run : 11.73s CPU 11.98s WALL ( 1 calls) electrons : 1013.46s CPU 1023.79s WALL ( 1 calls) Called by init_run: wfcinit : 11.20s CPU 11.38s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 881.06s CPU 889.84s WALL ( 27 calls) sum_band : 128.92s CPU 130.39s WALL ( 27 calls) v_of_rho : 0.20s CPU 0.21s WALL ( 28 calls) v_h : 0.02s CPU 0.02s WALL ( 28 calls) v_xc : 0.18s CPU 0.19s WALL ( 28 calls) newd : 3.07s CPU 3.09s WALL ( 28 calls) mix_rho : 0.16s CPU 0.16s WALL ( 27 calls) Called by c_bands: init_us_2 : 1.32s CPU 1.31s WALL ( 3465 calls) cegterg : 866.32s CPU 874.15s WALL ( 1701 calls) Called by sum_band: sum_band:bec : 11.08s CPU 11.10s WALL ( 1701 calls) addusdens : 2.29s CPU 2.29s WALL ( 27 calls) Called by *egterg: h_psi : 520.14s CPU 526.94s WALL ( 8089 calls) s_psi : 37.40s CPU 37.57s WALL ( 8089 calls) g_psi : 0.48s CPU 0.47s WALL ( 6325 calls) cdiaghg : 247.59s CPU 248.13s WALL ( 8026 calls) cegterg:over : 27.35s CPU 27.49s WALL ( 6325 calls) cegterg:upda : 17.71s CPU 17.97s WALL ( 6325 calls) cegterg:last : 6.97s CPU 7.05s WALL ( 1701 calls) cdiaghg:chol : 10.65s CPU 10.50s WALL ( 8026 calls) cdiaghg:inve : 7.68s CPU 7.93s WALL ( 8026 calls) cdiaghg:para : 17.16s CPU 17.39s WALL ( 16052 calls) Called by h_psi: h_psi:vloc : 454.05s CPU 460.81s WALL ( 8089 calls) h_psi:vnl : 65.08s CPU 65.09s WALL ( 8089 calls) add_vuspsi : 32.04s CPU 32.00s WALL ( 8089 calls) General routines calbec : 46.54s CPU 46.64s WALL ( 9790 calls) fft : 0.48s CPU 0.50s WALL ( 852 calls) ffts : 0.08s CPU 0.08s WALL ( 220 calls) fftw : 530.69s CPU 538.20s WALL ( 2459452 calls) interpolate : 0.21s CPU 0.22s WALL ( 220 calls) Parallel routines fft_scatter : 335.68s CPU 339.66s WALL ( 2460524 calls) PWSCF : 17m25.00s CPU 17m51.08s WALL This run was terminated on: 6: 6:21 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=