Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:25:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 74 20 2638 2587 387 Max 76 75 21 2642 2607 392 Sum 2703 2681 755 95073 93405 14063 bravais-lattice index = 14 lattice parameter (alat) = 10.2569 a.u. unit-cell volume = 965.9886 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 4 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 80.0000 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)= 10.256915 celldm(2)= 1.000000 celldm(3)= 0.992312 celldm(4)= 0.290557 celldm(5)= 0.290557 celldm(6)= -0.071866 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.071866 0.997414 0.000000 ) a(3) = ( 0.288323 0.309845 0.897524 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.072053 -0.346117 ) b(2) = ( 0.000000 1.002592 -0.346117 ) b(3) = ( 0.000000 0.000000 1.114176 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 4 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) H 1.00 1.00790 H( 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 0.2228352), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4456704), wk = 0.0160000 k( 4) = ( 0.0000000 0.2005185 -0.0692234), wk = 0.0160000 k( 5) = ( 0.0000000 0.2005185 0.1536118), wk = 0.0160000 k( 6) = ( 0.0000000 0.2005185 0.3764470), wk = 0.0160000 k( 7) = ( 0.0000000 0.2005185 -0.5148938), wk = 0.0160000 k( 8) = ( 0.0000000 0.2005185 -0.2920586), wk = 0.0160000 k( 9) = ( 0.0000000 0.4010370 -0.1384468), wk = 0.0160000 k( 10) = ( 0.0000000 0.4010370 0.0843884), wk = 0.0160000 k( 11) = ( 0.0000000 0.4010370 0.3072237), wk = 0.0160000 k( 12) = ( 0.0000000 0.4010370 -0.5841172), wk = 0.0160000 k( 13) = ( 0.0000000 0.4010370 -0.3612820), wk = 0.0160000 k( 14) = ( 0.2000000 0.0144105 -0.0692234), wk = 0.0160000 k( 15) = ( 0.2000000 0.0144105 0.1536118), wk = 0.0160000 k( 16) = ( 0.2000000 0.0144105 0.3764470), wk = 0.0160000 k( 17) = ( 0.2000000 0.0144105 -0.5148938), wk = 0.0160000 k( 18) = ( 0.2000000 0.0144105 -0.2920586), wk = 0.0160000 k( 19) = ( 0.2000000 0.2149290 -0.1384468), wk = 0.0160000 k( 20) = ( 0.2000000 0.2149290 0.0843884), wk = 0.0160000 k( 21) = ( 0.2000000 0.2149290 0.3072237), wk = 0.0160000 k( 22) = ( 0.2000000 0.2149290 -0.5841172), wk = 0.0160000 k( 23) = ( 0.2000000 0.2149290 -0.3612820), wk = 0.0160000 k( 24) = ( 0.2000000 0.4154475 -0.2076701), wk = 0.0160000 k( 25) = ( 0.2000000 0.4154475 0.0151651), wk = 0.0160000 k( 26) = ( 0.2000000 0.4154475 0.2380003), wk = 0.0160000 k( 27) = ( 0.2000000 0.4154475 -0.6533405), wk = 0.0160000 k( 28) = ( 0.2000000 0.4154475 -0.4305053), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3866265 0.0692234), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3866265 0.2920586), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3866265 0.5148938), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3866265 -0.3764470), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3866265 -0.1536118), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1861080 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1861080 0.2228352), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1861080 0.4456704), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1861080 -0.4456704), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1861080 -0.2228352), wk = 0.0160000 k( 39) = ( 0.4000000 0.0288210 -0.1384468), wk = 0.0160000 k( 40) = ( 0.4000000 0.0288210 0.0843884), wk = 0.0160000 k( 41) = ( 0.4000000 0.0288210 0.3072237), wk = 0.0160000 k( 42) = ( 0.4000000 0.0288210 -0.5841172), wk = 0.0160000 k( 43) = ( 0.4000000 0.0288210 -0.3612820), wk = 0.0160000 k( 44) = ( 0.4000000 0.2293395 -0.2076701), wk = 0.0160000 k( 45) = ( 0.4000000 0.2293395 0.0151651), wk = 0.0160000 k( 46) = ( 0.4000000 0.2293395 0.2380003), wk = 0.0160000 k( 47) = ( 0.4000000 0.2293395 -0.6533405), wk = 0.0160000 k( 48) = ( 0.4000000 0.2293395 -0.4305053), wk = 0.0160000 k( 49) = ( 0.4000000 0.4298580 -0.2768935), wk = 0.0160000 k( 50) = ( 0.4000000 0.4298580 -0.0540583), wk = 0.0160000 k( 51) = ( 0.4000000 0.4298580 0.1687769), wk = 0.0160000 k( 52) = ( 0.4000000 0.4298580 -0.7225639), wk = 0.0160000 k( 53) = ( 0.4000000 0.4298580 -0.4997287), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3722159 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3722159 0.2228352), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3722159 0.4456704), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3722159 -0.4456704), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3722159 -0.2228352), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1716974 -0.0692234), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1716974 0.1536118), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1716974 0.3764470), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1716974 -0.5148938), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1716974 -0.2920586), 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: 95073 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 93405 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 668, 108) NL pseudopotentials 0.91 Mb ( 334, 178) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2642) G-vector shells 0.02 Mb ( 2432) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.40 Mb ( 668, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 0.59 Mb ( 178, 2, 108) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 89.98598, renormalised to 90.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 112.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 41.5 secs total energy = -755.50442393 Ry Harris-Foulkes estimate = -759.59800837 Ry estimated scf accuracy < 4.92048752 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-03, avg # of iterations = 3.0 total cpu time spent up to now is 72.8 secs total energy = -752.50569263 Ry Harris-Foulkes estimate = -766.80241007 Ry estimated scf accuracy < 50.33540109 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-03, avg # of iterations = 2.9 total cpu time spent up to now is 102.1 secs total energy = -758.55618174 Ry Harris-Foulkes estimate = -758.72249806 Ry estimated scf accuracy < 0.73266608 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 2.1 total cpu time spent up to now is 124.5 secs total energy = -758.57311077 Ry Harris-Foulkes estimate = -758.62961457 Ry estimated scf accuracy < 0.34774360 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 1.8 total cpu time spent up to now is 146.2 secs total energy = -758.56911860 Ry Harris-Foulkes estimate = -758.58848076 Ry estimated scf accuracy < 0.19749328 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 166.8 secs total energy = -758.55216941 Ry Harris-Foulkes estimate = -758.58106040 Ry estimated scf accuracy < 0.09748130 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 2.3 total cpu time spent up to now is 190.0 secs total energy = -758.56418904 Ry Harris-Foulkes estimate = -758.56627060 Ry estimated scf accuracy < 0.01465513 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 4.1 total cpu time spent up to now is 215.1 secs total energy = -758.56424667 Ry Harris-Foulkes estimate = -758.56596495 Ry estimated scf accuracy < 0.01597163 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 1.0 total cpu time spent up to now is 235.8 secs total energy = -758.56502787 Ry Harris-Foulkes estimate = -758.56507754 Ry estimated scf accuracy < 0.00030733 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-07, avg # of iterations = 3.2 total cpu time spent up to now is 260.9 secs total energy = -758.56501493 Ry Harris-Foulkes estimate = -758.56508327 Ry estimated scf accuracy < 0.00061505 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-07, avg # of iterations = 1.0 total cpu time spent up to now is 281.6 secs total energy = -758.56503768 Ry Harris-Foulkes estimate = -758.56507185 Ry estimated scf accuracy < 0.00038777 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-07, avg # of iterations = 1.0 total cpu time spent up to now is 302.3 secs total energy = -758.56505386 Ry Harris-Foulkes estimate = -758.56505596 Ry estimated scf accuracy < 0.00001844 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 323.0 secs total energy = -758.56505425 Ry Harris-Foulkes estimate = -758.56505601 Ry estimated scf accuracy < 0.00001773 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 1.0 total cpu time spent up to now is 344.0 secs total energy = -758.56505501 Ry Harris-Foulkes estimate = -758.56505547 Ry estimated scf accuracy < 0.00000385 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-09, avg # of iterations = 1.0 total cpu time spent up to now is 364.7 secs total energy = -758.56505521 Ry Harris-Foulkes estimate = -758.56505535 Ry estimated scf accuracy < 0.00000175 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 1.0 total cpu time spent up to now is 385.4 secs total energy = -758.56505528 Ry Harris-Foulkes estimate = -758.56505528 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 2.9 total cpu time spent up to now is 410.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11705 PWs) bands (ev): -69.2160 -69.2160 -46.6928 -46.6928 -46.6914 -46.6914 -41.3119 -41.3119 -40.4221 -40.4221 -40.1900 -40.1900 -23.8481 -23.8481 -23.6580 -23.6580 -20.1193 -20.1193 -19.7700 -19.7700 -19.5219 -19.5219 -19.4645 -19.4645 -19.4418 -19.4418 -19.2225 -19.2225 -18.6962 -18.6962 -18.6958 -18.6958 -18.5432 -18.5432 -18.5374 -18.5374 -18.4838 -18.4838 -18.4770 -18.4770 -6.4248 -6.4248 -6.1294 -6.1294 -3.1490 -3.1490 -3.0518 -3.0518 -2.7473 -2.7473 -2.4122 -2.4122 -2.4083 -2.4083 -2.3238 -2.3238 -2.2001 -2.2001 -1.9207 -1.9207 -1.9179 -1.9179 -1.8605 -1.8605 -1.7173 -1.7173 -1.5802 -1.5802 -1.3405 -1.3405 -0.6441 -0.6441 -0.3612 -0.3612 -0.3221 -0.3221 -0.1583 -0.1583 -0.0457 -0.0457 -0.0058 -0.0058 0.0437 0.0437 0.1393 0.1393 0.2199 0.2199 3.8703 3.8703 3.9199 3.9199 3.9814 3.9814 6.4566 6.4566 6.6240 6.6240 8.2885 8.2885 13.4966 13.4966 13.5274 13.5274 13.6866 13.6866 14.1652 14.1652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9664 0.9664 0.4283 0.4283 0.0081 0.0081 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 0.2228 ( 11684 PWs) bands (ev): -69.2154 -69.2154 -46.6928 -46.6928 -46.6914 -46.6914 -41.3118 -41.3118 -40.4219 -40.4219 -40.1900 -40.1900 -23.8355 -23.8355 -23.6709 -23.6709 -20.1145 -20.1145 -19.7427 -19.7427 -19.5228 -19.5228 -19.4767 -19.4767 -19.4392 -19.4392 -19.2485 -19.2485 -18.7011 -18.7011 -18.6910 -18.6910 -18.5445 -18.5445 -18.5339 -18.5339 -18.4937 -18.4937 -18.4686 -18.4686 -6.4474 -6.4474 -6.0971 -6.0971 -3.0815 -3.0815 -2.8994 -2.8994 -2.6614 -2.6614 -2.4880 -2.4880 -2.4188 -2.4188 -2.3363 -2.3363 -2.3020 -2.3020 -1.9526 -1.9526 -1.9270 -1.9270 -1.7914 -1.7914 -1.7227 -1.7227 -1.5406 -1.5406 -1.4015 -1.4015 -0.6378 -0.6378 -0.4205 -0.4205 -0.3480 -0.3480 -0.3448 -0.3448 -0.1390 -0.1390 -0.0448 -0.0448 0.1353 0.1353 0.1804 0.1804 0.2602 0.2602 3.8873 3.8873 3.9100 3.9100 3.9741 3.9741 6.4750 6.4750 6.6973 6.6973 8.6765 8.6765 12.4984 12.4984 13.2471 13.2471 14.0561 14.0561 14.1972 14.1973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-0.1558 -0.0533 -0.0533 0.1354 0.1354 0.2735 0.2735 0.3148 0.3148 3.8587 3.8587 3.9146 3.9146 3.9764 3.9764 6.5038 6.5038 6.8137 6.8137 9.6893 9.6893 11.0449 11.0449 13.2133 13.2133 13.6886 13.6886 13.9423 13.9423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9854 0.9854 0.5254 0.5254 0.0116 0.0116 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 0.2005-0.0692 ( 11694 PWs) bands (ev): -69.2156 -69.2156 -46.6927 -46.6927 -46.6915 -46.6915 -41.3118 -41.3118 -40.4220 -40.4220 -40.1900 -40.1900 -23.8475 -23.8475 -23.6584 -23.6584 -20.1197 -20.1197 -19.7481 -19.7481 -19.5179 -19.5179 -19.4682 -19.4682 -19.4606 -19.4606 -19.2274 -19.2274 -18.6995 -18.6995 -18.6886 -18.6886 -18.5457 -18.5457 -18.5291 -18.5291 -18.4939 -18.4939 -18.4778 -18.4778 -6.4218 -6.4218 -6.1375 -6.1375 -3.1307 -3.1307 -2.9664 -2.9664 -2.7589 -2.7589 -2.4726 -2.4726 -2.3901 -2.3901 -2.2691 -2.2691 -2.0831 -2.0831 -2.0735 -2.0735 -1.9549 -1.9549 -1.7931 -1.7931 -1.6770 -1.6770 -1.5011 -1.5011 -1.3329 -1.3329 -0.6563 -0.6563 -0.4397 -0.4397 -0.3618 -0.3618 -0.2449 -0.2449 -0.1202 -0.1202 -0.0170 -0.0170 0.0481 0.0481 0.1366 0.1366 0.2003 0.2003 3.8763 3.8763 3.9308 3.9308 3.9826 3.9826 6.4471 6.4471 6.6464 6.6464 8.6496 8.6496 12.3710 12.3710 13.5615 13.5615 13.9565 13.9565 14.1726 14.1726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9486 0.9486 0.2526 0.2526 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2005 0.1536 ( 11688 PWs) bands (ev): -69.2154 -69.2154 -46.6927 -46.6927 -46.6915 -46.6915 -41.3118 -41.3118 -40.4220 -40.4220 -40.1900 -40.1900 -23.8355 -23.8355 -23.6710 -23.6710 -20.1070 -20.1070 -19.7482 -19.7482 -19.5310 -19.5310 -19.4621 -19.4621 -19.4492 -19.4492 -19.2528 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-1.8306 -1.7168 -1.7168 -1.6607 -1.6607 -1.5084 -1.5084 -1.4883 -1.4883 -0.7295 -0.7295 -0.5688 -0.5688 -0.4283 -0.4283 -0.3702 -0.3702 -0.2949 -0.2949 -0.1140 -0.1140 0.1201 0.1201 0.2331 0.2331 0.2931 0.2931 3.8768 3.8768 3.9328 3.9328 3.9856 3.9856 6.4441 6.4441 6.7664 6.7664 9.5985 9.5985 11.7343 11.7343 12.6807 12.6807 13.6897 13.6897 14.0180 14.0180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9470 0.9470 0.2247 0.2247 0.0060 0.0060 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 0.2005-0.5149 ( 11675 PWs) bands (ev): -69.2151 -69.2151 -46.6927 -46.6927 -46.6915 -46.6915 -41.3118 -41.3118 -40.4219 -40.4219 -40.1899 -40.1899 -23.8090 -23.8090 -23.6979 -23.6979 -20.1056 -20.1056 -19.6462 -19.6462 -19.5835 -19.5835 -19.5160 -19.5160 -19.3867 -19.3867 -19.3144 -19.3144 -18.7047 -18.7047 -18.6828 -18.6828 -18.5432 -18.5432 -18.5246 -18.5246 -18.5132 -18.5132 -18.4644 -18.4644 -6.4902 -6.4902 -6.0391 -6.0391 -2.9376 -2.9376 -2.7395 -2.7395 -2.6617 -2.6617 -2.5104 -2.5104 -2.3817 -2.3817 -2.2012 -2.2012 -2.1691 -2.1691 -2.1032 -2.1032 -1.8619 -1.8619 -1.7857 -1.7857 -1.7543 -1.7543 -1.5973 -1.5973 -1.5217 -1.5217 -0.7550 -0.7550 -0.5878 -0.5878 -0.4355 -0.4355 -0.3984 -0.3984 -0.2736 -0.2736 -0.1118 -0.1118 0.1258 0.1258 0.2542 0.2542 0.2938 0.2938 3.8721 3.8721 3.9258 3.9258 3.9816 3.9816 6.4716 6.4716 6.8072 6.8072 10.3565 10.3565 10.8335 10.8335 12.1780 12.1780 13.6791 13.6791 14.0065 14.0065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9617 0.9617 0.3269 0.3269 0.0080 0.0080 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 0.2005-0.2921 ( 11692 PWs) bands (ev): -69.2156 -69.2156 -46.6927 -46.6927 -46.6915 -46.6915 -41.3118 -41.3118 -40.4220 -40.4220 -40.1900 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8715 0.8715 0.4438 0.4438 0.0162 0.0162 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 0.4010-0.1384 ( 11682 PWs) bands (ev): -69.2152 -69.2152 -46.6924 -46.6924 -46.6918 -46.6918 -41.3118 -41.3118 -40.4219 -40.4219 -40.1900 -40.1900 -23.8465 -23.8465 -23.6590 -23.6590 -20.1208 -20.1208 -19.6949 -19.6949 -19.5356 -19.5356 -19.4888 -19.4888 -19.4739 -19.4739 -19.2298 -19.2298 -18.6957 -18.6957 -18.6874 -18.6874 -18.5382 -18.5382 -18.5224 -18.5224 -18.5071 -18.5071 -18.4868 -18.4868 -6.4170 -6.4170 -6.1506 -6.1506 -3.1305 -3.1305 -2.8000 -2.8000 -2.6873 -2.6873 -2.5098 -2.5098 -2.3795 -2.3795 -2.2793 -2.2793 -2.1480 -2.1480 -2.0875 -2.0875 -1.8925 -1.8925 -1.7651 -1.7651 -1.6137 -1.6137 -1.3747 -1.3747 -1.3396 -1.3396 -0.7649 -0.7649 -0.5686 -0.5686 -0.4404 -0.4404 -0.3415 -0.3415 -0.1541 -0.1541 -0.0112 -0.0112 0.0124 0.0124 0.1001 0.1001 0.1722 0.1722 3.8783 3.8783 3.9359 3.9359 4.0030 4.0030 6.4271 6.4271 6.6748 6.6748 9.6189 9.6189 10.9449 10.9449 13.7167 13.7167 13.9885 13.9885 14.1064 14.1064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9412 0.9412 0.1877 0.1877 0.0017 0.0017 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 0.4010 0.0844 ( 11672 PWs) bands (ev): -69.2149 -69.2149 -46.6924 -46.6924 -46.6918 -46.6918 -41.3117 -41.3117 -40.4219 -40.4219 -40.1899 -40.1899 -23.8346 -23.8346 -23.6715 -23.6715 -20.1067 -20.1067 -19.7154 -19.7154 -19.5262 -19.5262 -19.4950 -19.4950 -19.4517 -19.4517 -19.2576 -19.2576 -18.6986 -18.6986 -18.6815 -18.6815 -18.5404 -18.5404 -18.5194 -18.5194 -18.5033 -18.5033 -18.4857 -18.4857 -6.4525 -6.4525 -6.1037 -6.1037 -3.0714 -3.0714 -2.9655 -2.9655 -2.7468 -2.7468 -2.4765 -2.4765 -2.3859 -2.3859 -2.2575 -2.2575 -2.1045 -2.1045 -1.9748 -1.9748 -1.8479 -1.8479 -1.7314 -1.7314 -1.6009 -1.6009 -1.5119 -1.5119 -1.3336 -1.3336 -0.6395 -0.6395 -0.5892 -0.5892 -0.4117 -0.4117 -0.3657 -0.3657 -0.3034 -0.3034 -0.1308 -0.1308 0.0826 0.0826 0.1342 0.1342 0.2143 0.2143 3.8983 3.8983 3.9395 3.9395 3.9922 3.9922 6.3948 6.3948 6.6925 6.6925 9.5088 9.5088 11.6581 11.6581 12.8686 12.8686 13.9879 13.9879 14.2664 14.2664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7860 0.7860 0.1513 0.1513 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4010 0.3072 ( 11656 PWs) bands (ev): -69.2144 -69.2144 -46.6924 -46.6924 -46.6918 -46.6918 -41.3117 -41.3117 -40.4218 -40.4218 -40.1898 -40.1898 -23.8093 -23.8093 -23.6976 -23.6976 -20.0912 -20.0912 -19.7056 -19.7056 -19.5494 -19.5494 -19.4902 -19.4902 -19.4108 -19.4108 -19.3149 -19.3149 -18.7024 -18.7024 -18.6742 -18.6742 -18.5417 -18.5417 -18.5166 -18.5166 -18.5046 -18.5046 -18.4826 -18.4826 -6.5007 -6.5007 -6.0342 -6.0342 -3.1118 -3.1118 -2.8637 -2.8637 -2.6900 -2.6900 -2.4551 -2.4551 -2.3748 -2.3748 -2.3515 -2.3515 -2.1804 -2.1804 -1.9555 -1.9555 -1.8029 -1.8029 -1.6658 -1.6658 -1.5610 -1.5610 -1.4829 -1.4829 -1.3843 -1.3843 -0.7326 -0.7326 -0.5825 -0.5825 -0.5225 -0.5225 -0.3879 -0.3879 -0.3555 -0.3555 -0.1471 -0.1471 0.0769 0.0769 0.1472 0.1472 0.2846 0.2846 3.8905 3.8905 3.9465 3.9465 3.9977 3.9977 6.3574 6.3574 6.7569 6.7569 10.0575 10.0575 11.7706 11.7706 12.6991 12.6991 12.7806 12.7806 13.9758 13.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8668 0.8668 0.0960 0.0960 0.0025 0.0025 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 0.4010-0.5841 ( 11658 PWs) bands (ev): -69.2145 -69.2145 -46.6923 -46.6923 -46.6918 -46.6918 -41.3117 -41.3117 -40.4218 -40.4218 -40.1899 -40.1899 -23.8090 -23.8090 -23.6978 -23.6978 -20.0961 -20.0961 -19.6812 -19.6812 -19.5457 -19.5457 -19.5195 -19.5195 -19.3999 -19.3999 -19.3172 -19.3172 -18.7018 -18.7018 -18.6758 -18.6758 -18.5403 -18.5403 -18.5191 -18.5191 -18.5058 -18.5058 -18.4832 -18.4832 -6.5044 -6.5044 -6.0287 -6.0287 -3.0321 -3.0321 -2.8807 -2.8807 -2.6943 -2.6943 -2.4711 -2.4711 -2.3140 -2.3140 -2.2671 -2.2671 -2.1965 -2.1965 -2.0068 -2.0068 -1.8038 -1.8038 -1.6754 -1.6754 -1.6215 -1.6215 -1.5401 -1.5401 -1.3998 -1.3998 -0.7055 -0.7055 -0.5778 -0.5778 -0.5512 -0.5512 -0.4111 -0.4111 -0.3712 -0.3712 -0.1462 -0.1462 0.0769 0.0769 0.1657 0.1657 0.2858 0.2858 3.8884 3.8884 3.9437 3.9437 3.9974 3.9974 6.3805 6.3805 6.7738 6.7738 10.8665 10.8665 11.2147 11.2147 11.4533 11.4533 13.8568 13.8568 13.9345 13.9345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8834 0.8834 0.1157 0.1157 0.0025 0.0025 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 0.4010-0.3613 ( 11688 PWs) bands (ev): -69.2154 -69.2154 -46.6924 -46.6924 -46.6918 -46.6918 -41.3118 -41.3118 -40.4220 -40.4220 -40.1900 -40.1900 -23.8342 -23.8342 -23.6718 -23.6718 -20.1143 -20.1143 -19.6707 -19.6707 -19.5573 -19.5573 -19.5039 -19.5039 -19.4461 -19.4461 -19.2559 -19.2559 -18.6975 -18.6975 -18.6842 -18.6842 -18.5372 -18.5372 -18.5234 -18.5234 -18.5082 -18.5082 -18.4853 -18.4853 -6.4604 -6.4604 -6.0930 -6.0930 -3.0570 -3.0570 -2.8208 -2.8208 -2.6711 -2.6711 -2.4869 -2.4869 -2.3142 -2.3142 -2.2881 -2.2881 -2.1727 -2.1727 -2.1232 -2.1232 -1.8616 -1.8616 -1.7255 -1.7255 -1.6093 -1.6093 -1.4862 -1.4862 -1.3830 -1.3830 -0.7053 -0.7053 -0.5641 -0.5641 -0.4305 -0.4305 -0.3837 -0.3837 -0.3184 -0.3184 -0.1212 -0.1212 0.0744 0.0744 0.1518 0.1518 0.2151 0.2151 3.8937 3.8937 3.9348 3.9348 3.9901 3.9901 6.4216 6.4216 6.7212 6.7212 10.3223 10.3223 10.6813 10.6813 12.4327 12.4327 13.8302 13.8302 14.6853 14.6853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8372 0.8372 0.2005 0.2005 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0144-0.0692 ( 11694 PWs) bands (ev): -69.2156 -69.2156 -46.6927 -46.6927 -46.6915 -46.6915 -41.3118 -41.3118 -40.4220 -40.4220 -40.1900 -40.1900 -23.8475 -23.8475 -23.6584 -23.6584 -20.1197 -20.1197 -19.7481 -19.7481 -19.5179 -19.5179 -19.4682 -19.4682 -19.4606 -19.4606 -19.2274 -19.2274 -18.6995 -18.6995 -18.6886 -18.6886 -18.5457 -18.5457 -18.5291 -18.5291 -18.4939 -18.4939 -18.4778 -18.4778 -6.4218 -6.4218 -6.1375 -6.1375 -3.1306 -3.1306 -2.9665 -2.9665 -2.7589 -2.7589 -2.4726 -2.4726 -2.3901 -2.3901 -2.2690 -2.2690 -2.0831 -2.0831 -2.0735 -2.0735 -1.9549 -1.9549 -1.7930 -1.7930 -1.6770 -1.6770 -1.5011 -1.5011 -1.3329 -1.3329 -0.6563 -0.6563 -0.4397 -0.4397 -0.3618 -0.3618 -0.2449 -0.2449 -0.1202 -0.1202 -0.0170 -0.0170 0.0481 0.0481 0.1366 0.1366 0.2003 0.2003 3.8763 3.8763 3.9307 3.9307 3.9826 3.9826 6.4471 6.4471 6.6464 6.6464 8.6496 8.6496 12.3710 12.3710 13.5615 13.5615 13.9565 13.9565 14.1726 14.1726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9486 0.9486 0.2527 0.2527 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0144 0.1536 ( 11688 PWs) bands (ev): -69.2154 -69.2154 -46.6927 -46.6927 -46.6915 -46.6915 -41.3118 -41.3118 -40.4220 -40.4220 -40.1900 -40.1900 -23.8355 -23.8355 -23.6710 -23.6710 -20.1070 -20.1070 -19.7482 -19.7482 -19.5310 -19.5310 -19.4621 -19.4621 -19.4492 -19.4492 -19.2528 -19.2528 -18.6994 -18.6994 -18.6865 -18.6865 -18.5451 -18.5451 -18.5269 -18.5269 -18.4946 -18.4946 -18.4746 -18.4746 -6.4441 -6.4441 -6.1067 -6.1067 -3.1172 -3.1172 -2.9669 -2.9669 -2.7280 -2.7280 -2.4865 -2.4865 -2.4210 -2.4210 -2.3521 -2.3521 -2.1027 -2.1027 -1.9702 -1.9702 -1.9097 -1.9097 -1.7720 -1.7720 -1.6435 -1.6435 -1.5269 -1.5269 -1.3556 -1.3556 -0.6078 -0.6078 -0.4116 -0.4116 -0.3803 -0.3803 -0.3230 -0.3230 -0.2346 -0.2346 -0.1040 -0.1040 0.1254 0.1254 0.1617 0.1617 0.2303 0.2303 3.8967 3.8967 3.9222 3.9222 3.9811 3.9811 6.4292 6.4292 6.6663 6.6663 8.7812 8.7812 13.0045 13.0045 13.1796 13.1796 13.4539 13.4539 13.9645 13.9645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8047 0.8047 0.3883 0.3883 0.0083 0.0083 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 0.0144 0.3764 ( 11662 PWs) bands (ev): -69.2147 -69.2147 -46.6927 -46.6927 -46.6915 -46.6915 -41.3117 -41.3117 -40.4219 -40.4219 -40.1898 -40.1898 -23.8096 -23.8096 -23.6975 -23.6975 -20.0983 -20.0983 -19.7011 -19.7011 -19.5396 -19.5396 -19.5089 -19.5089 -19.4004 -19.4004 -19.3089 -19.3089 -18.7030 -18.7030 -18.6822 -18.6822 -18.5438 -18.5438 -18.5251 -18.5251 -18.5035 -18.5035 -18.4681 -18.4681 -6.4838 -6.4838 -6.0485 -6.0485 -3.0230 -3.0230 -2.7942 -2.7942 -2.6417 -2.6417 -2.4720 -2.4720 -2.4426 -2.4426 -2.3966 -2.3966 -2.1805 -2.1805 -2.0385 -2.0385 -1.8306 -1.8306 -1.7168 -1.7168 -1.6607 -1.6607 -1.5084 -1.5084 -1.4883 -1.4883 -0.7295 -0.7295 -0.5688 -0.5688 -0.4283 -0.4283 -0.3702 -0.3702 -0.2949 -0.2949 -0.1139 -0.1139 0.1201 0.1201 0.2331 0.2331 0.2931 0.2931 3.8768 3.8768 3.9328 3.9328 3.9856 3.9856 6.4441 6.4441 6.7664 6.7664 9.5985 9.5985 11.7343 11.7343 12.6807 12.6807 13.6897 13.6897 14.0180 14.0180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9470 0.9470 0.2247 0.2247 0.0060 0.0060 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 0.0144-0.5149 ( 11675 PWs) bands (ev): -69.2151 -69.2151 -46.6927 -46.6927 -46.6915 -46.6915 -41.3118 -41.3118 -40.4219 -40.4219 -40.1899 -40.1899 -23.8090 -23.8090 -23.6979 -23.6979 -20.1056 -20.1056 -19.6462 -19.6462 -19.5835 -19.5835 -19.5159 -19.5159 -19.3867 -19.3867 -19.3144 -19.3144 -18.7047 -18.7047 -18.6828 -18.6828 -18.5432 -18.5432 -18.5246 -18.5246 -18.5132 -18.5132 -18.4644 -18.4644 -6.4902 -6.4902 -6.0391 -6.0391 -2.9376 -2.9376 -2.7396 -2.7396 -2.6617 -2.6617 -2.5104 -2.5104 -2.3817 -2.3817 -2.2012 -2.2012 -2.1691 -2.1691 -2.1032 -2.1032 -1.8619 -1.8619 -1.7857 -1.7857 -1.7543 -1.7543 -1.5973 -1.5973 -1.5217 -1.5217 -0.7550 -0.7550 -0.5877 -0.5877 -0.4355 -0.4355 -0.3984 -0.3984 -0.2736 -0.2736 -0.1118 -0.1118 0.1257 0.1257 0.2542 0.2542 0.2938 0.2938 3.8721 3.8721 3.9258 3.9258 3.9816 3.9816 6.4716 6.4716 6.8072 6.8072 10.3565 10.3565 10.8335 10.8335 12.1780 12.1780 13.6791 13.6791 14.0065 14.0065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9617 0.9617 0.3269 0.3269 0.0080 0.0080 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 0.0144-0.2921 ( 11692 PWs) bands (ev): -69.2156 -69.2156 -46.6927 -46.6927 -46.6915 -46.6915 -41.3118 -41.3118 -40.4220 -40.4220 -40.1900 -40.1900 -23.8347 -23.8347 -23.6715 -23.6715 -20.1188 -20.1188 -19.7010 -19.7010 -19.5348 -19.5348 -19.4989 -19.4989 -19.4369 -19.4369 -19.2529 -19.2529 -18.7023 -18.7023 -18.6866 -18.6866 -18.5447 -18.5447 -18.5282 -18.5282 -18.5054 -18.5054 -18.4709 -18.4709 -6.4571 -6.4571 -6.0889 -6.0889 -3.0529 -3.0529 -2.7448 -2.7448 -2.6278 -2.6278 -2.5515 -2.5515 -2.4086 -2.4086 -2.3233 -2.3233 -2.1730 -2.1730 -2.0748 -2.0748 -1.9965 -1.9965 -1.7545 -1.7545 -1.7153 -1.7153 -1.4877 -1.4877 -1.4078 -1.4078 -0.6699 -0.6699 -0.4995 -0.4995 -0.3898 -0.3898 -0.3457 -0.3457 -0.2371 -0.2371 -0.0957 -0.0957 0.1307 0.1307 0.1862 0.1862 0.2394 0.2394 3.8900 3.8900 3.9191 3.9191 3.9719 3.9719 6.4661 6.4661 6.7353 6.7353 9.2478 9.2478 11.9965 11.9965 12.3402 12.3402 13.6759 13.6759 14.4765 14.4765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8714 0.8714 0.4439 0.4439 0.0162 0.0162 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 0.2149-0.1384 ( 11709 PWs) bands (ev): -69.2161 -69.2161 -46.6925 -46.6925 -46.6917 -46.6917 -41.3119 -41.3119 -40.4221 -40.4221 -40.1901 -40.1901 -23.8467 -23.8467 -23.6589 -23.6589 -20.1263 -20.1263 -19.7146 -19.7146 -19.5061 -19.5061 -19.4885 -19.4885 -19.4738 -19.4738 -19.2328 -19.2328 -18.6995 -18.6995 -18.6838 -18.6838 -18.5375 -18.5375 -18.5254 -18.5254 -18.5042 -18.5042 -18.4874 -18.4874 -6.4169 -6.4169 -6.1510 -6.1510 -3.1189 -3.1189 -2.8677 -2.8677 -2.6474 -2.6474 -2.4425 -2.4425 -2.3920 -2.3920 -2.3137 -2.3137 -2.2022 -2.2022 -2.1208 -2.1208 -1.8773 -1.8773 -1.7358 -1.7358 -1.6807 -1.6807 -1.4771 -1.4771 -1.3412 -1.3412 -0.6563 -0.6563 -0.5436 -0.5436 -0.3765 -0.3765 -0.2670 -0.2670 -0.2395 -0.2395 -0.0336 -0.0336 0.0410 0.0410 0.1422 0.1422 0.2058 0.2058 3.8840 3.8840 3.9337 3.9337 3.9804 3.9804 6.4321 6.4321 6.6780 6.6780 9.0796 9.0796 12.1334 12.1334 12.5715 12.5715 13.5688 13.5688 14.7205 14.7205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9130 0.9130 0.2143 0.2143 0.0087 0.0087 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 0.2149 0.0844 ( 11686 PWs) bands (ev): -69.2153 -69.2153 -46.6925 -46.6925 -46.6917 -46.6917 -41.3118 -41.3118 -40.4220 -40.4220 -40.1899 -40.1899 -23.8350 -23.8350 -23.6713 -23.6713 -20.1171 -20.1171 -19.7338 -19.7338 -19.5132 -19.5132 -19.4708 -19.4708 -19.4631 -19.4631 -19.2508 -19.2508 -18.6978 -18.6978 -18.6837 -18.6837 -18.5385 -18.5385 -18.5222 -18.5222 -18.5053 -18.5053 -18.4817 -18.4817 -6.4523 -6.4523 -6.1043 -6.1043 -3.1899 -3.1899 -3.0007 -3.0007 -2.6604 -2.6604 -2.4966 -2.4966 -2.4464 -2.4464 -2.2265 -2.2265 -2.1862 -2.1862 -1.9428 -1.9428 -1.8390 -1.8390 -1.7491 -1.7491 -1.5802 -1.5802 -1.5489 -1.5489 -1.3510 -1.3510 -0.5714 -0.5714 -0.4919 -0.4919 -0.3533 -0.3533 -0.2894 -0.2894 -0.2536 -0.2536 -0.2320 -0.2320 0.1368 0.1368 0.1642 0.1642 0.1986 0.1986 3.9082 3.9082 3.9292 3.9292 3.9843 3.9843 6.3998 6.3998 6.6108 6.6108 8.9944 8.9944 12.6295 12.6295 13.2352 13.2352 13.6463 13.6463 13.8072 13.8072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6393 0.6393 0.2743 0.2743 0.0065 0.0065 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 0.2149 0.3072 ( 11669 PWs) bands (ev): -69.2148 -69.2148 -46.6925 -46.6925 -46.6917 -46.6917 -41.3117 -41.3117 -40.4219 -40.4219 -40.1898 -40.1898 -23.8096 -23.8096 -23.6974 -23.6974 -20.0943 -20.0943 -19.7121 -19.7121 -19.5428 -19.5428 -19.4958 -19.4958 -19.4149 -19.4149 -19.3013 -19.3013 -18.6989 -18.6989 -18.6794 -18.6794 -18.5375 -18.5375 -18.5198 -18.5198 -18.5038 -18.5038 -18.4815 -18.4815 -6.5007 -6.5007 -6.0349 -6.0349 -3.0991 -3.0991 -2.9083 -2.9083 -2.6289 -2.6289 -2.5123 -2.5123 -2.4675 -2.4675 -2.2488 -2.2488 -2.1876 -2.1876 -1.9428 -1.9428 -1.8917 -1.8917 -1.6318 -1.6318 -1.5888 -1.5888 -1.5029 -1.5029 -1.4589 -1.4589 -0.6836 -0.6836 -0.5437 -0.5437 -0.3981 -0.3981 -0.3563 -0.3563 -0.3440 -0.3440 -0.2477 -0.2477 0.1294 0.1294 0.2212 0.2212 0.2490 0.2490 3.8958 3.8958 3.9388 3.9388 3.9888 3.9888 6.3986 6.3986 6.7007 6.7007 9.6057 9.6057 12.4311 12.4311 12.7403 12.7403 13.2527 13.2527 13.3993 13.3993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8155 0.8155 0.1575 0.1575 0.0047 0.0047 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 0.2149-0.5841 ( 11678 PWs) bands (ev): -69.2151 -69.2151 -46.6925 -46.6925 -46.6917 -46.6917 -41.3118 -41.3118 -40.4220 -40.4220 -40.1899 -40.1899 -23.8088 -23.8088 -23.6980 -23.6980 -20.0894 -20.0894 -19.6640 -19.6640 -19.5581 -19.5581 -19.5447 -19.5447 -19.3825 -19.3825 -19.3234 -19.3234 -18.7000 -18.7000 -18.6786 -18.6786 -18.5358 -18.5358 -18.5217 -18.5217 -18.5044 -18.5044 -18.4841 -18.4841 -6.5046 -6.5046 -6.0295 -6.0295 -2.9209 -2.9209 -2.7420 -2.7420 -2.6072 -2.6072 -2.5883 -2.5883 -2.3794 -2.3794 -2.2053 -2.2053 -2.1362 -2.1362 -2.0006 -2.0006 -1.9812 -1.9812 -1.7062 -1.7062 -1.6723 -1.6723 -1.6252 -1.6252 -1.5308 -1.5308 -0.7219 -0.7219 -0.5776 -0.5776 -0.4371 -0.4371 -0.3752 -0.3752 -0.3328 -0.3328 -0.2573 -0.2573 0.1309 0.1309 0.2421 0.2421 0.2692 0.2692 3.8917 3.8917 3.9233 3.9233 3.9851 3.9851 6.4351 6.4351 6.8261 6.8261 10.6976 10.6976 11.0231 11.0231 12.1415 12.1415 12.6237 12.6237 14.4064 14.4064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8566 0.8566 0.3681 0.3681 0.0062 0.0062 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 0.2149-0.3613 ( 11679 PWs) bands (ev): -69.2151 -69.2151 -46.6925 -46.6925 -46.6917 -46.6917 -41.3118 -41.3118 -40.4219 -40.4219 -40.1900 -40.1900 -23.8340 -23.8340 -23.6719 -23.6719 -20.1102 -20.1102 -19.6673 -19.6673 -19.5457 -19.5457 -19.5267 -19.5267 -19.4402 -19.4402 -19.2600 -19.2600 -18.7005 -18.7005 -18.6811 -18.6811 -18.5356 -18.5356 -18.5246 -18.5246 -18.5068 -18.5068 -18.4864 -18.4864 -6.4607 -6.4607 -6.0935 -6.0935 -2.9574 -2.9574 -2.6618 -2.6618 -2.5719 -2.5719 -2.4895 -2.4895 -2.4607 -2.4607 -2.2649 -2.2649 -2.1719 -2.1719 -2.1131 -2.1131 -1.9685 -1.9685 -1.7580 -1.7580 -1.7158 -1.7158 -1.5744 -1.5744 -1.5103 -1.5103 -0.6572 -0.6572 -0.5169 -0.5169 -0.3992 -0.3992 -0.3667 -0.3667 -0.2482 -0.2482 -0.2409 -0.2409 0.1357 0.1357 0.1755 0.1755 0.2409 0.2409 3.9074 3.9074 3.9144 3.9144 3.9680 3.9680 6.4528 6.4528 6.8163 6.8163 9.8330 9.8330 11.9450 11.9450 11.9506 11.9506 12.5219 12.5219 14.6861 14.6862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6531 0.6531 0.5291 0.5291 0.0215 0.0215 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 0.4154-0.2077 ( 11677 PWs) bands (ev): -69.2151 -69.2151 -46.6922 -46.6922 -46.6920 -46.6920 -41.3118 -41.3118 -40.4219 -40.4219 -40.1899 -40.1899 -23.8464 -23.8464 -23.6592 -23.6592 -20.1121 -20.1121 -19.6773 -19.6773 -19.5405 -19.5405 -19.5018 -19.5018 -19.4729 -19.4729 -19.2435 -19.2435 -18.6967 -18.6967 -18.6855 -18.6855 -18.5375 -18.5375 -18.5215 -18.5215 -18.5082 -18.5082 -18.4872 -18.4872 -6.4172 -6.4172 -6.1494 -6.1494 -3.0660 -3.0660 -2.7597 -2.7597 -2.5958 -2.5958 -2.4936 -2.4936 -2.4123 -2.4123 -2.2661 -2.2661 -2.1850 -2.1850 -2.0622 -2.0622 -1.9271 -1.9271 -1.7301 -1.7301 -1.6408 -1.6408 -1.4606 -1.4606 -1.3902 -1.3902 -0.7053 -0.7053 -0.5665 -0.5665 -0.4361 -0.4361 -0.3693 -0.3693 -0.2718 -0.2718 -0.0381 -0.0381 0.0181 0.0181 0.0959 0.0959 0.1914 0.1914 3.8863 3.8863 3.9322 3.9322 4.0020 4.0020 6.4084 6.4084 6.7333 6.7333 10.0535 10.0535 10.9397 10.9397 12.6605 12.6605 13.6094 13.6094 14.2869 14.2869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8987 0.8987 0.2336 0.2336 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 k = 0.2000 0.4154 0.0152 ( 11681 PWs) bands (ev): -69.2152 -69.2152 -46.6922 -46.6922 -46.6920 -46.6920 -41.3118 -41.3118 -40.4219 -40.4219 -40.1900 -40.1900 -23.8345 -23.8345 -23.6717 -23.6717 -20.1200 -20.1200 -19.6924 -19.6924 -19.5179 -19.5179 -19.4933 -19.4933 -19.4612 -19.4612 -19.2621 -19.2621 -18.6982 -18.6982 -18.6838 -18.6838 -18.5391 -18.5391 -18.5212 -18.5212 -18.5051 -18.5051 -18.4882 -18.4882 -6.4596 -6.4596 -6.0922 -6.0922 -3.1781 -3.1781 -2.9371 -2.9371 -2.6799 -2.6799 -2.5088 -2.5088 -2.3372 -2.3372 -2.2479 -2.2479 -2.1033 -2.1033 -2.0057 -2.0057 -1.8848 -1.8848 -1.6780 -1.6780 -1.5452 -1.5452 -1.4954 -1.4954 -1.3522 -1.3522 -0.6325 -0.6325 -0.5675 -0.5675 -0.4056 -0.4056 -0.3562 -0.3562 -0.3117 -0.3117 -0.2330 -0.2330 0.0849 0.0849 0.1644 0.1644 0.1849 0.1849 3.9083 3.9083 3.9387 3.9387 3.9946 3.9946 6.3704 6.3704 6.6288 6.6288 9.7885 9.7885 11.5108 11.5108 13.0768 13.0768 13.3339 13.3339 14.1853 14.1854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6383 0.6383 0.1590 0.1590 0.0031 0.0031 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 0.4154 0.2380 ( 11669 PWs) bands (ev): -69.2147 -69.2147 -46.6922 -46.6922 -46.6920 -46.6920 -41.3118 -41.3118 -40.4219 -40.4219 -40.1898 -40.1898 -23.8094 -23.8094 -23.6976 -23.6976 -20.1027 -20.1027 -19.6951 -19.6951 -19.5296 -19.5296 -19.4957 -19.4957 -19.4278 -19.4278 -19.3051 -19.3051 -18.7009 -18.7009 -18.6782 -18.6782 -18.5417 -18.5417 -18.5171 -18.5171 -18.5040 -18.5040 -18.4863 -18.4863 -6.5033 -6.5033 -6.0280 -6.0280 -3.1763 -3.1763 -2.9615 -2.9615 -2.6968 -2.6968 -2.5131 -2.5131 -2.3504 -2.3504 -2.2004 -2.2004 -2.0356 -2.0356 -1.9725 -1.9725 -1.8441 -1.8441 -1.6229 -1.6229 -1.5991 -1.5991 -1.4979 -1.4979 -1.4026 -1.4026 -0.6771 -0.6771 -0.5709 -0.5709 -0.4836 -0.4836 -0.3762 -0.3762 -0.3295 -0.3295 -0.2765 -0.2765 0.0933 0.0933 0.1664 0.1664 0.2436 0.2436 3.9089 3.9089 3.9468 3.9468 3.9983 3.9983 6.3367 6.3367 6.6550 6.6550 10.1552 10.1552 12.1411 12.1411 12.4062 12.4062 13.3995 13.3995 13.5861 13.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6267 0.6267 0.0939 0.0939 0.0023 0.0023 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 0.4154-0.6533 ( 11657 PWs) bands (ev): -69.2144 -69.2144 -46.6922 -46.6922 -46.6920 -46.6920 -41.3117 -41.3117 -40.4218 -40.4218 -40.1899 -40.1899 -23.8090 -23.8090 -23.6978 -23.6978 -20.0815 -20.0815 -19.6839 -19.6839 -19.5700 -19.5700 -19.5093 -19.5093 -19.3890 -19.3890 -19.3292 -19.3292 -18.6999 -18.6999 -18.6777 -18.6777 -18.5422 -18.5422 -18.5141 -18.5141 -18.5063 -18.5063 -18.4842 -18.4842 -6.5001 -6.5001 -6.0336 -6.0336 -3.0539 -3.0539 -2.8069 -2.8069 -2.6704 -2.6704 -2.4236 -2.4236 -2.3854 -2.3854 -2.3165 -2.3165 -2.1225 -2.1225 -1.9994 -1.9994 -1.8781 -1.8781 -1.6353 -1.6353 -1.5828 -1.5828 -1.4959 -1.4959 -1.4682 -1.4682 -0.7040 -0.7040 -0.5809 -0.5809 -0.5283 -0.5283 -0.4116 -0.4116 -0.3434 -0.3434 -0.2868 -0.2868 0.0874 0.0874 0.1775 0.1775 0.2607 0.2607 3.9076 3.9076 3.9369 3.9369 3.9990 3.9990 6.3606 6.3606 6.7775 6.7775 10.9716 10.9716 11.3368 11.3368 12.0710 12.0710 12.9242 12.9242 13.4418 13.4418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6490 0.6490 0.1768 0.1768 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 0.4154-0.4305 ( 11673 PWs) bands (ev): -69.2150 -69.2150 -46.6922 -46.6922 -46.6920 -46.6920 -41.3117 -41.3117 -40.4219 -40.4219 -40.1899 -40.1899 -23.8341 -23.8341 -23.6718 -23.6718 -20.0878 -20.0878 -19.6738 -19.6738 -19.5639 -19.5639 -19.5206 -19.5206 -19.4418 -19.4418 -19.2698 -19.2698 -18.6974 -18.6974 -18.6824 -18.6824 -18.5397 -18.5397 -18.5180 -18.5180 -18.5084 -18.5084 -18.4840 -18.4840 -6.4527 -6.4527 -6.1028 -6.1028 -2.9048 -2.9048 -2.7887 -2.7887 -2.6135 -2.6135 -2.4782 -2.4782 -2.4044 -2.4044 -2.2256 -2.2256 -2.1195 -2.1195 -2.0448 -2.0448 -1.9479 -1.9479 -1.7184 -1.7184 -1.6699 -1.6699 -1.5612 -1.5612 -1.5277 -1.5277 -0.6503 -0.6503 -0.5532 -0.5532 -0.4231 -0.4231 -0.3925 -0.3925 -0.3281 -0.3281 -0.2608 -0.2608 0.0794 0.0794 0.1577 0.1577 0.2160 0.2160 3.9012 3.9012 3.9295 3.9295 3.9883 3.9883 6.4052 6.4052 6.8258 6.8258 10.7882 10.7882 10.9081 10.9081 12.2146 12.2146 12.6728 12.6728 13.8226 13.8226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7472 0.7472 0.2706 0.2706 0.0049 0.0049 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 = 0.2000-0.3866 0.0692 ( 11681 PWs) bands (ev): -69.2152 -69.2152 -46.6924 -46.6924 -46.6918 -46.6918 -41.3118 -41.3118 -40.4219 -40.4219 -40.1900 -40.1900 -23.8469 -23.8469 -23.6588 -23.6588 -20.0949 -20.0949 -19.7066 -19.7066 -19.5502 -19.5502 -19.4838 -19.4838 -19.4684 -19.4684 -19.2474 -19.2474 -18.6987 -18.6987 -18.6874 -18.6874 -18.5473 -18.5473 -18.5253 -18.5253 -18.5034 -18.5034 -18.4710 -18.4710 -6.4222 -6.4222 -6.1348 -6.1348 -3.0309 -3.0309 -2.8206 -2.8206 -2.7255 -2.7255 -2.5341 -2.5341 -2.3550 -2.3550 -2.1745 -2.1745 -2.1570 -2.1570 -2.0395 -2.0395 -1.8997 -1.8997 -1.7783 -1.7783 -1.6213 -1.6213 -1.4987 -1.4987 -1.3913 -1.3913 -0.7120 -0.7120 -0.5067 -0.5067 -0.4281 -0.4281 -0.3739 -0.3739 -0.2642 -0.2642 -0.0463 -0.0463 0.0263 0.0263 0.0942 0.0942 0.1671 0.1671 3.8845 3.8845 3.9344 3.9344 4.0015 4.0015 6.4029 6.4029 6.7394 6.7394 9.7158 9.7158 11.3543 11.3543 13.2419 13.2419 13.4273 13.4273 13.9879 13.9879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9099 0.9099 0.2058 0.2058 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 = 0.2000-0.3866 0.2921 ( 11670 PWs) bands (ev): -69.2149 -69.2149 -46.6924 -46.6924 -46.6918 -46.6918 -41.3117 -41.3117 -40.4219 -40.4219 -40.1899 -40.1899 -23.8345 -23.8345 -23.6716 -23.6716 -20.1118 -20.1118 -19.6754 -19.6754 -19.5555 -19.5555 -19.4911 -19.4911 -19.4445 -19.4445 -19.2680 -19.2680 -18.6971 -18.6971 -18.6901 -18.6901 -18.5477 -18.5477 -18.5237 -18.5237 -18.5041 -18.5041 -18.4757 -18.4757 -6.4562 -6.4562 -6.0866 -6.0866 -3.1280 -3.1280 -2.8129 -2.8129 -2.6627 -2.6627 -2.5477 -2.5477 -2.3580 -2.3580 -2.2340 -2.2340 -2.1662 -2.1662 -2.0838 -2.0838 -1.8662 -1.8662 -1.7077 -1.7077 -1.5921 -1.5921 -1.4160 -1.4160 -1.3690 -1.3690 -0.6937 -0.6937 -0.5204 -0.5204 -0.4148 -0.4148 -0.3701 -0.3701 -0.3385 -0.3385 -0.2203 -0.2203 0.0680 0.0680 0.1622 0.1622 0.1866 0.1866 3.9064 3.9064 3.9356 3.9356 3.9960 3.9960 6.3897 6.3897 6.6755 6.6755 10.2409 10.2409 10.9835 10.9835 12.9544 12.9544 13.5024 13.5024 13.9229 13.9229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6688 0.6688 0.1914 0.1914 0.0028 0.0028 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 = 0.2000-0.3866 0.5149 ( 11666 PWs) bands (ev): -69.2147 -69.2147 -46.6924 -46.6924 -46.6918 -46.6918 -41.3117 -41.3117 -40.4219 -40.4219 -40.1898 -40.1898 -23.8092 -23.8092 -23.6978 -23.6978 -20.1114 -20.1114 -19.6625 -19.6625 -19.5525 -19.5525 -19.4934 -19.4934 -19.4143 -19.4143 -19.3142 -19.3142 -18.7021 -18.7021 -18.6842 -18.6842 -18.5480 -18.5480 -18.5223 -18.5223 -18.5070 -18.5070 -18.4740 -18.4740 -6.4885 -6.4885 -6.0367 -6.0367 -3.1085 -3.1085 -2.9380 -2.9380 -2.7336 -2.7336 -2.5267 -2.5267 -2.3126 -2.3126 -2.1630 -2.1630 -2.0917 -2.0917 -1.9888 -1.9888 -1.7612 -1.7612 -1.7144 -1.7144 -1.6113 -1.6113 -1.5395 -1.5395 -1.4029 -1.4029 -0.6437 -0.6437 -0.5523 -0.5523 -0.5390 -0.5390 -0.3977 -0.3977 -0.3447 -0.3447 -0.2626 -0.2626 0.0809 0.0809 0.1670 0.1670 0.2599 0.2599 3.9033 3.9033 3.9489 3.9489 3.9991 3.9991 6.3647 6.3647 6.6599 6.6599 11.0661 11.0661 11.2328 11.2328 11.6854 11.6854 13.1736 13.1736 14.1438 14.1438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7172 0.7172 0.0818 0.0818 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 = 0.2000-0.3866-0.3764 ( 11664 PWs) bands (ev): -69.2147 -69.2147 -46.6924 -46.6924 -46.6918 -46.6918 -41.3117 -41.3117 -40.4219 -40.4219 -40.1898 -40.1898 -23.8093 -23.8093 -23.6976 -23.6976 -20.0945 -20.0945 -19.6858 -19.6858 -19.5530 -19.5530 -19.4942 -19.4942 -19.4002 -19.4002 -19.3279 -19.3279 -18.7031 -18.7031 -18.6809 -18.6809 -18.5481 -18.5481 -18.5244 -18.5244 -18.5003 -18.5003 -18.4742 -18.4742 -6.4824 -6.4824 -6.0461 -6.0461 -3.1232 -3.1232 -2.8282 -2.8282 -2.6710 -2.6710 -2.5006 -2.5006 -2.3786 -2.3786 -2.3018 -2.3018 -2.1577 -2.1577 -1.9610 -1.9610 -1.7871 -1.7871 -1.6383 -1.6383 -1.5639 -1.5639 -1.5134 -1.5134 -1.4292 -1.4292 -0.7045 -0.7045 -0.5678 -0.5678 -0.5244 -0.5244 -0.3822 -0.3822 -0.3393 -0.3393 -0.2667 -0.2667 0.0811 0.0811 0.1494 0.1494 0.2709 0.2709 3.9055 3.9055 3.9439 3.9439 3.9982 3.9982 6.3489 6.3489 6.7249 6.7249 10.5032 10.5032 11.7772 11.7772 12.4106 12.4106 12.9399 12.9399 13.2922 13.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6836 0.6836 0.1140 0.1140 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 k = 0.2000-0.3866-0.1536 ( 11652 PWs) bands (ev): -69.2143 -69.2143 -46.6924 -46.6924 -46.6918 -46.6918 -41.3116 -41.3116 -40.4217 -40.4217 -40.1898 -40.1898 -23.8348 -23.8348 -23.6714 -23.6714 -20.0830 -20.0830 -19.7125 -19.7125 -19.5611 -19.5611 -19.4820 -19.4820 -19.4428 -19.4428 -19.2756 -19.2756 -18.7008 -18.7008 -18.6835 -18.6835 -18.5474 -18.5474 -18.5252 -18.5252 -18.5019 -18.5019 -18.4696 -18.4696 -6.4438 -6.4438 -6.1043 -6.1043 -3.0160 -3.0160 -2.8468 -2.8468 -2.6702 -2.6702 -2.5206 -2.5206 -2.4242 -2.4242 -2.2420 -2.2420 -2.1457 -2.1457 -1.9645 -1.9645 -1.8686 -1.8686 -1.7221 -1.7221 -1.6352 -1.6352 -1.5218 -1.5218 -1.3916 -1.3916 -0.6644 -0.6644 -0.5533 -0.5533 -0.4019 -0.4019 -0.3749 -0.3749 -0.3135 -0.3135 -0.2514 -0.2514 0.0786 0.0786 0.1345 0.1345 0.2111 0.2111 3.9082 3.9082 3.9368 3.9368 3.9884 3.9884 6.3827 6.3827 6.7730 6.7730 9.8077 9.8077 12.1523 12.1523 12.7159 12.7159 12.9539 12.9539 13.4637 13.4637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6392 0.6392 0.1776 0.1776 0.0049 0.0049 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 = 0.2000-0.1861-0.0000 ( 11665 PWs) bands (ev): -69.2146 -69.2146 -46.6926 -46.6926 -46.6915 -46.6915 -41.3117 -41.3117 -40.4218 -40.4218 -40.1899 -40.1899 -23.8476 -23.8476 -23.6583 -23.6583 -20.1000 -20.1000 -19.7474 -19.7474 -19.5384 -19.5384 -19.4684 -19.4684 -19.4530 -19.4530 -19.2412 -19.2412 -18.7008 -18.7008 -18.6880 -18.6880 -18.5484 -18.5484 -18.5318 -18.5318 -18.4935 -18.4935 -18.4684 -18.4684 -6.4249 -6.4249 -6.1275 -6.1275 -3.0304 -3.0304 -2.9749 -2.9749 -2.8181 -2.8181 -2.5131 -2.5131 -2.3875 -2.3875 -2.2216 -2.2216 -2.1077 -2.1077 -1.9565 -1.9565 -1.9043 -1.9043 -1.8345 -1.8345 -1.6459 -1.6459 -1.5511 -1.5511 -1.3218 -1.3218 -0.6768 -0.6768 -0.4447 -0.4447 -0.3633 -0.3633 -0.2688 -0.2688 -0.2405 -0.2405 -0.0393 -0.0393 0.0603 0.0603 0.1291 0.1291 0.1725 0.1725 3.8867 3.8867 3.9370 3.9370 3.9837 3.9837 6.4289 6.4289 6.6924 6.6924 8.8806 8.8806 12.6804 12.6804 12.8342 12.8342 14.0538 14.0538 14.1833 14.1833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8959 0.8959 0.1755 0.1755 0.0068 0.0068 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 = 0.2000-0.1861 0.2228 ( 11663 PWs) bands (ev): -69.2147 -69.2147 -46.6926 -46.6926 -46.6915 -46.6915 -41.3117 -41.3117 -40.4218 -40.4218 -40.1898 -40.1898 -23.8352 -23.8352 -23.6712 -23.6712 -20.1034 -20.1034 -19.7221 -19.7221 -19.5415 -19.5415 -19.4776 -19.4776 -19.4393 -19.4393 -19.2648 -19.2648 -18.7011 -18.7011 -18.6882 -18.6882 -18.5484 -18.5484 -18.5307 -18.5307 -18.4958 -18.4958 -18.4685 -18.4685 -6.4470 -6.4470 -6.0953 -6.0953 -3.0956 -3.0956 -2.8093 -2.8093 -2.6884 -2.6884 -2.5538 -2.5538 -2.4533 -2.4533 -2.2648 -2.2648 -2.2207 -2.2207 -2.0088 -2.0088 -1.8754 -1.8754 -1.7302 -1.7302 -1.6542 -1.6542 -1.4822 -1.4822 -1.3469 -1.3469 -0.6658 -0.6658 -0.4693 -0.4693 -0.3738 -0.3738 -0.3538 -0.3538 -0.2428 -0.2428 -0.2129 -0.2129 0.1185 0.1185 0.1684 0.1684 0.2091 0.2091 3.9071 3.9071 3.9252 3.9252 3.9809 3.9809 6.4229 6.4229 6.7078 6.7078 9.2440 9.2440 12.3330 12.3330 12.9227 12.9227 13.4327 13.4327 13.6687 13.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6570 0.6570 0.3375 0.3375 0.0084 0.0084 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 = 0.2000-0.1861 0.4457 ( 11663 PWs) bands (ev): -69.2147 -69.2147 -46.6926 -46.6926 -46.6915 -46.6915 -41.3117 -41.3117 -40.4219 -40.4219 -40.1898 -40.1898 -23.8093 -23.8093 -23.6977 -23.6977 -20.1085 -20.1085 -19.6645 -19.6645 -19.5662 -19.5662 -19.4981 -19.4981 -19.3945 -19.3945 -19.3164 -19.3164 -18.7044 -18.7044 -18.6866 -18.6866 -18.5485 -18.5485 -18.5284 -18.5284 -18.5067 -18.5067 -18.4624 -18.4624 -6.4761 -6.4761 -6.0497 -6.0497 -3.0288 -3.0288 -2.8097 -2.8097 -2.6756 -2.6756 -2.5272 -2.5272 -2.3768 -2.3768 -2.2864 -2.2864 -2.2449 -2.2449 -1.9820 -1.9820 -1.7915 -1.7915 -1.6875 -1.6875 -1.6626 -1.6626 -1.5408 -1.5408 -1.4684 -1.4684 -0.7267 -0.7267 -0.5666 -0.5666 -0.4373 -0.4373 -0.3946 -0.3946 -0.2675 -0.2675 -0.2443 -0.2443 0.1140 0.1140 0.2221 0.2221 0.2766 0.2766 3.8881 3.8881 3.9399 3.9399 3.9880 3.9880 6.4310 6.4310 6.7242 6.7242 10.1871 10.1871 11.4521 11.4521 12.3872 12.3872 12.8278 12.8278 14.5279 14.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8863 0.8863 0.1471 0.1471 0.0050 0.0050 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 = 0.2000-0.1861-0.4457 ( 11663 PWs) bands (ev): -69.2147 -69.2147 -46.6926 -46.6926 -46.6915 -46.6915 -41.3117 -41.3117 -40.4219 -40.4219 -40.1898 -40.1898 -23.8093 -23.8093 -23.6977 -23.6977 -20.1085 -20.1085 -19.6645 -19.6645 -19.5662 -19.5662 -19.4981 -19.4981 -19.3945 -19.3945 -19.3164 -19.3164 -18.7044 -18.7044 -18.6866 -18.6866 -18.5485 -18.5485 -18.5284 -18.5284 -18.5067 -18.5067 -18.4624 -18.4624 -6.4761 -6.4761 -6.0497 -6.0497 -3.0288 -3.0288 -2.8097 -2.8097 -2.6756 -2.6756 -2.5272 -2.5272 -2.3768 -2.3768 -2.2864 -2.2864 -2.2449 -2.2449 -1.9820 -1.9820 -1.7915 -1.7915 -1.6875 -1.6875 -1.6626 -1.6626 -1.5408 -1.5408 -1.4684 -1.4684 -0.7267 -0.7267 -0.5665 -0.5665 -0.4373 -0.4373 -0.3946 -0.3946 -0.2675 -0.2675 -0.2443 -0.2443 0.1140 0.1140 0.2221 0.2221 0.2766 0.2766 3.8881 3.8881 3.9399 3.9399 3.9880 3.9880 6.4310 6.4310 6.7242 6.7242 10.1871 10.1871 11.4521 11.4521 12.3872 12.3872 12.8278 12.8278 14.5279 14.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8863 0.8863 0.1471 0.1471 0.0050 0.0050 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 = 0.2000-0.1861-0.2228 ( 11663 PWs) bands (ev): -69.2147 -69.2147 -46.6926 -46.6926 -46.6915 -46.6915 -41.3117 -41.3117 -40.4218 -40.4218 -40.1898 -40.1898 -23.8352 -23.8352 -23.6712 -23.6712 -20.1034 -20.1034 -19.7221 -19.7221 -19.5415 -19.5415 -19.4776 -19.4776 -19.4393 -19.4393 -19.2648 -19.2648 -18.7011 -18.7011 -18.6882 -18.6882 -18.5484 -18.5484 -18.5307 -18.5307 -18.4958 -18.4958 -18.4685 -18.4685 -6.4470 -6.4470 -6.0953 -6.0953 -3.0955 -3.0955 -2.8094 -2.8094 -2.6884 -2.6884 -2.5538 -2.5538 -2.4533 -2.4533 -2.2648 -2.2648 -2.2207 -2.2207 -2.0088 -2.0088 -1.8754 -1.8754 -1.7302 -1.7302 -1.6542 -1.6542 -1.4822 -1.4822 -1.3469 -1.3469 -0.6658 -0.6658 -0.4693 -0.4693 -0.3738 -0.3738 -0.3538 -0.3538 -0.2428 -0.2428 -0.2129 -0.2129 0.1185 0.1185 0.1684 0.1684 0.2091 0.2091 3.9072 3.9072 3.9252 3.9252 3.9809 3.9809 6.4229 6.4229 6.7078 6.7078 9.2440 9.2440 12.3330 12.3330 12.9227 12.9227 13.4327 13.4327 13.6687 13.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6570 0.6570 0.3375 0.3375 0.0084 0.0084 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 0.0288-0.1384 ( 11682 PWs) bands (ev): -69.2152 -69.2152 -46.6924 -46.6924 -46.6918 -46.6918 -41.3118 -41.3118 -40.4219 -40.4219 -40.1900 -40.1900 -23.8465 -23.8465 -23.6590 -23.6590 -20.1208 -20.1208 -19.6949 -19.6949 -19.5357 -19.5357 -19.4888 -19.4888 -19.4739 -19.4739 -19.2298 -19.2298 -18.6957 -18.6957 -18.6874 -18.6874 -18.5382 -18.5382 -18.5224 -18.5224 -18.5071 -18.5071 -18.4868 -18.4868 -6.4170 -6.4170 -6.1506 -6.1506 -3.1304 -3.1304 -2.8000 -2.8000 -2.6873 -2.6873 -2.5098 -2.5098 -2.3795 -2.3795 -2.2793 -2.2793 -2.1480 -2.1480 -2.0875 -2.0875 -1.8925 -1.8925 -1.7651 -1.7651 -1.6138 -1.6138 -1.3747 -1.3747 -1.3396 -1.3396 -0.7649 -0.7649 -0.5687 -0.5687 -0.4404 -0.4404 -0.3415 -0.3415 -0.1541 -0.1541 -0.0112 -0.0112 0.0124 0.0124 0.1001 0.1001 0.1722 0.1722 3.8783 3.8783 3.9359 3.9359 4.0030 4.0030 6.4271 6.4271 6.6748 6.6748 9.6189 9.6189 10.9449 10.9449 13.7167 13.7167 13.9885 13.9885 14.1064 14.1064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9412 0.9412 0.1877 0.1877 0.0017 0.0017 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 0.0288 0.0844 ( 11672 PWs) bands (ev): -69.2149 -69.2149 -46.6924 -46.6924 -46.6918 -46.6918 -41.3117 -41.3117 -40.4219 -40.4219 -40.1899 -40.1899 -23.8346 -23.8346 -23.6715 -23.6715 -20.1067 -20.1067 -19.7154 -19.7154 -19.5262 -19.5262 -19.4950 -19.4950 -19.4517 -19.4517 -19.2576 -19.2576 -18.6986 -18.6986 -18.6815 -18.6815 -18.5404 -18.5404 -18.5194 -18.5194 -18.5033 -18.5033 -18.4857 -18.4857 -6.4525 -6.4525 -6.1037 -6.1037 -3.0714 -3.0714 -2.9655 -2.9655 -2.7468 -2.7468 -2.4765 -2.4765 -2.3859 -2.3859 -2.2575 -2.2575 -2.1044 -2.1044 -1.9749 -1.9749 -1.8479 -1.8479 -1.7314 -1.7314 -1.6009 -1.6009 -1.5119 -1.5119 -1.3336 -1.3336 -0.6395 -0.6395 -0.5892 -0.5892 -0.4117 -0.4117 -0.3657 -0.3657 -0.3034 -0.3034 -0.1308 -0.1308 0.0825 0.0825 0.1342 0.1342 0.2144 0.2144 3.8983 3.8983 3.9395 3.9395 3.9922 3.9922 6.3948 6.3948 6.6925 6.6925 9.5088 9.5088 11.6581 11.6581 12.8686 12.8686 13.9879 13.9879 14.2664 14.2665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7859 0.7859 0.1513 0.1513 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0288 0.3072 ( 11656 PWs) bands (ev): -69.2144 -69.2144 -46.6924 -46.6924 -46.6918 -46.6918 -41.3117 -41.3117 -40.4218 -40.4218 -40.1898 -40.1898 -23.8093 -23.8093 -23.6976 -23.6976 -20.0912 -20.0912 -19.7056 -19.7056 -19.5494 -19.5494 -19.4902 -19.4902 -19.4108 -19.4108 -19.3149 -19.3149 -18.7024 -18.7024 -18.6742 -18.6742 -18.5417 -18.5417 -18.5166 -18.5166 -18.5046 -18.5046 -18.4826 -18.4826 -6.5007 -6.5007 -6.0342 -6.0342 -3.1119 -3.1119 -2.8637 -2.8637 -2.6899 -2.6899 -2.4551 -2.4551 -2.3748 -2.3748 -2.3515 -2.3515 -2.1804 -2.1804 -1.9555 -1.9555 -1.8029 -1.8029 -1.6658 -1.6658 -1.5610 -1.5610 -1.4829 -1.4829 -1.3843 -1.3843 -0.7326 -0.7326 -0.5825 -0.5825 -0.5225 -0.5225 -0.3880 -0.3880 -0.3555 -0.3555 -0.1471 -0.1471 0.0769 0.0769 0.1472 0.1472 0.2846 0.2846 3.8905 3.8905 3.9465 3.9465 3.9977 3.9977 6.3574 6.3574 6.7569 6.7569 10.0575 10.0575 11.7706 11.7706 12.6991 12.6991 12.7806 12.7806 13.9758 13.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8667 0.8667 0.0960 0.0960 0.0025 0.0025 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 0.0288-0.5841 ( 11658 PWs) bands (ev): -69.2145 -69.2145 -46.6923 -46.6923 -46.6918 -46.6918 -41.3117 -41.3117 -40.4218 -40.4218 -40.1899 -40.1899 -23.8090 -23.8090 -23.6978 -23.6978 -20.0961 -20.0961 -19.6812 -19.6812 -19.5456 -19.5456 -19.5195 -19.5195 -19.3999 -19.3999 -19.3172 -19.3172 -18.7018 -18.7018 -18.6758 -18.6758 -18.5403 -18.5403 -18.5191 -18.5191 -18.5058 -18.5058 -18.4832 -18.4832 -6.5044 -6.5044 -6.0287 -6.0287 -3.0321 -3.0321 -2.8807 -2.8807 -2.6943 -2.6943 -2.4711 -2.4711 -2.3139 -2.3139 -2.2671 -2.2671 -2.1965 -2.1965 -2.0068 -2.0068 -1.8038 -1.8038 -1.6754 -1.6754 -1.6215 -1.6215 -1.5401 -1.5401 -1.3998 -1.3998 -0.7055 -0.7055 -0.5778 -0.5778 -0.5512 -0.5512 -0.4111 -0.4111 -0.3712 -0.3712 -0.1461 -0.1461 0.0769 0.0769 0.1656 0.1656 0.2858 0.2858 3.8884 3.8884 3.9437 3.9437 3.9974 3.9974 6.3804 6.3804 6.7738 6.7738 10.8665 10.8665 11.2147 11.2147 11.4533 11.4533 13.8568 13.8568 13.9345 13.9345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8833 0.8833 0.1157 0.1157 0.0025 0.0025 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 0.0288-0.3613 ( 11688 PWs) bands (ev): -69.2154 -69.2154 -46.6924 -46.6924 -46.6918 -46.6918 -41.3118 -41.3118 -40.4220 -40.4220 -40.1900 -40.1900 -23.8342 -23.8342 -23.6718 -23.6718 -20.1143 -20.1143 -19.6707 -19.6707 -19.5573 -19.5573 -19.5039 -19.5039 -19.4461 -19.4461 -19.2559 -19.2559 -18.6975 -18.6975 -18.6842 -18.6842 -18.5372 -18.5372 -18.5234 -18.5234 -18.5082 -18.5082 -18.4853 -18.4853 -6.4604 -6.4604 -6.0930 -6.0930 -3.0570 -3.0570 -2.8209 -2.8209 -2.6711 -2.6711 -2.4869 -2.4869 -2.3142 -2.3142 -2.2881 -2.2881 -2.1727 -2.1727 -2.1232 -2.1232 -1.8616 -1.8616 -1.7255 -1.7255 -1.6094 -1.6094 -1.4862 -1.4862 -1.3830 -1.3830 -0.7053 -0.7053 -0.5641 -0.5641 -0.4305 -0.4305 -0.3837 -0.3837 -0.3184 -0.3184 -0.1212 -0.1212 0.0743 0.0743 0.1518 0.1518 0.2151 0.2151 3.8937 3.8937 3.9348 3.9348 3.9901 3.9901 6.4216 6.4216 6.7212 6.7212 10.3223 10.3223 10.6813 10.6813 12.4327 12.4327 13.8301 13.8301 14.6853 14.6853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8371 0.8371 0.2005 0.2005 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2293-0.2077 ( 11677 PWs) bands (ev): -69.2151 -69.2151 -46.6922 -46.6922 -46.6920 -46.6920 -41.3118 -41.3118 -40.4219 -40.4219 -40.1899 -40.1899 -23.8464 -23.8464 -23.6592 -23.6592 -20.1121 -20.1121 -19.6773 -19.6773 -19.5406 -19.5406 -19.5017 -19.5017 -19.4729 -19.4729 -19.2435 -19.2435 -18.6967 -18.6967 -18.6855 -18.6855 -18.5375 -18.5375 -18.5215 -18.5215 -18.5082 -18.5082 -18.4872 -18.4872 -6.4172 -6.4172 -6.1494 -6.1494 -3.0660 -3.0660 -2.7598 -2.7598 -2.5958 -2.5958 -2.4936 -2.4936 -2.4123 -2.4123 -2.2661 -2.2661 -2.1850 -2.1850 -2.0622 -2.0622 -1.9271 -1.9271 -1.7301 -1.7301 -1.6408 -1.6408 -1.4606 -1.4606 -1.3902 -1.3902 -0.7053 -0.7053 -0.5666 -0.5666 -0.4361 -0.4361 -0.3693 -0.3693 -0.2717 -0.2717 -0.0381 -0.0381 0.0181 0.0181 0.0960 0.0960 0.1914 0.1914 3.8863 3.8863 3.9322 3.9322 4.0020 4.0020 6.4084 6.4084 6.7333 6.7333 10.0535 10.0535 10.9397 10.9397 12.6605 12.6605 13.6094 13.6094 14.2869 14.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8987 0.8987 0.2336 0.2336 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 k = 0.4000 0.2293 0.0152 ( 11681 PWs) bands (ev): -69.2152 -69.2152 -46.6922 -46.6922 -46.6920 -46.6920 -41.3118 -41.3118 -40.4219 -40.4219 -40.1900 -40.1900 -23.8345 -23.8345 -23.6717 -23.6717 -20.1200 -20.1200 -19.6924 -19.6924 -19.5179 -19.5179 -19.4933 -19.4933 -19.4612 -19.4612 -19.2621 -19.2621 -18.6982 -18.6982 -18.6838 -18.6838 -18.5391 -18.5391 -18.5212 -18.5212 -18.5051 -18.5051 -18.4882 -18.4882 -6.4596 -6.4596 -6.0922 -6.0922 -3.1781 -3.1781 -2.9371 -2.9371 -2.6799 -2.6799 -2.5088 -2.5088 -2.3372 -2.3372 -2.2479 -2.2479 -2.1033 -2.1033 -2.0057 -2.0057 -1.8848 -1.8848 -1.6780 -1.6780 -1.5452 -1.5452 -1.4954 -1.4954 -1.3522 -1.3522 -0.6325 -0.6325 -0.5675 -0.5675 -0.4056 -0.4056 -0.3563 -0.3563 -0.3117 -0.3117 -0.2330 -0.2330 0.0849 0.0849 0.1644 0.1644 0.1849 0.1849 3.9083 3.9083 3.9386 3.9386 3.9946 3.9946 6.3704 6.3704 6.6288 6.6288 9.7885 9.7885 11.5108 11.5108 13.0768 13.0768 13.3339 13.3339 14.1854 14.1855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6382 0.6382 0.1591 0.1591 0.0031 0.0031 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 0.2293 0.2380 ( 11669 PWs) bands (ev): -69.2147 -69.2147 -46.6922 -46.6922 -46.6920 -46.6920 -41.3118 -41.3118 -40.4219 -40.4219 -40.1898 -40.1898 -23.8094 -23.8094 -23.6976 -23.6976 -20.1027 -20.1027 -19.6951 -19.6951 -19.5296 -19.5296 -19.4957 -19.4957 -19.4278 -19.4278 -19.3051 -19.3051 -18.7009 -18.7009 -18.6782 -18.6782 -18.5417 -18.5417 -18.5171 -18.5171 -18.5040 -18.5040 -18.4863 -18.4863 -6.5033 -6.5033 -6.0280 -6.0280 -3.1763 -3.1763 -2.9614 -2.9614 -2.6968 -2.6968 -2.5131 -2.5131 -2.3504 -2.3504 -2.2003 -2.2003 -2.0356 -2.0356 -1.9725 -1.9725 -1.8441 -1.8441 -1.6229 -1.6229 -1.5991 -1.5991 -1.4979 -1.4979 -1.4026 -1.4026 -0.6771 -0.6771 -0.5709 -0.5709 -0.4836 -0.4836 -0.3762 -0.3762 -0.3295 -0.3295 -0.2765 -0.2765 0.0933 0.0933 0.1663 0.1663 0.2436 0.2436 3.9089 3.9089 3.9468 3.9468 3.9983 3.9983 6.3367 6.3367 6.6550 6.6550 10.1552 10.1552 12.1411 12.1411 12.4062 12.4062 13.3995 13.3995 13.5860 13.5860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6266 0.6266 0.0939 0.0939 0.0023 0.0023 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 0.2293-0.6533 ( 11657 PWs) bands (ev): -69.2144 -69.2144 -46.6922 -46.6922 -46.6920 -46.6920 -41.3117 -41.3117 -40.4218 -40.4218 -40.1899 -40.1899 -23.8090 -23.8090 -23.6978 -23.6978 -20.0815 -20.0815 -19.6839 -19.6839 -19.5699 -19.5699 -19.5093 -19.5093 -19.3890 -19.3890 -19.3292 -19.3292 -18.6999 -18.6999 -18.6777 -18.6777 -18.5422 -18.5422 -18.5141 -18.5141 -18.5063 -18.5063 -18.4842 -18.4842 -6.5001 -6.5001 -6.0336 -6.0336 -3.0539 -3.0539 -2.8069 -2.8069 -2.6704 -2.6704 -2.4236 -2.4236 -2.3854 -2.3854 -2.3165 -2.3165 -2.1225 -2.1225 -1.9994 -1.9994 -1.8781 -1.8781 -1.6353 -1.6353 -1.5828 -1.5828 -1.4959 -1.4959 -1.4682 -1.4682 -0.7040 -0.7040 -0.5809 -0.5809 -0.5283 -0.5283 -0.4116 -0.4116 -0.3434 -0.3434 -0.2868 -0.2868 0.0874 0.0874 0.1775 0.1775 0.2607 0.2607 3.9076 3.9076 3.9369 3.9369 3.9990 3.9990 6.3606 6.3606 6.7775 6.7775 10.9716 10.9716 11.3368 11.3368 12.0710 12.0710 12.9242 12.9242 13.4418 13.4418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6489 0.6489 0.1768 0.1768 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 0.2293-0.4305 ( 11673 PWs) bands (ev): -69.2150 -69.2150 -46.6922 -46.6922 -46.6920 -46.6920 -41.3117 -41.3117 -40.4219 -40.4219 -40.1899 -40.1899 -23.8341 -23.8341 -23.6718 -23.6718 -20.0878 -20.0878 -19.6738 -19.6738 -19.5639 -19.5639 -19.5206 -19.5206 -19.4418 -19.4418 -19.2698 -19.2698 -18.6974 -18.6974 -18.6824 -18.6824 -18.5397 -18.5397 -18.5180 -18.5180 -18.5084 -18.5084 -18.4840 -18.4840 -6.4527 -6.4527 -6.1028 -6.1028 -2.9048 -2.9048 -2.7887 -2.7887 -2.6135 -2.6135 -2.4782 -2.4782 -2.4045 -2.4045 -2.2255 -2.2255 -2.1195 -2.1195 -2.0448 -2.0448 -1.9479 -1.9479 -1.7184 -1.7184 -1.6699 -1.6699 -1.5612 -1.5612 -1.5277 -1.5277 -0.6503 -0.6503 -0.5532 -0.5532 -0.4231 -0.4231 -0.3925 -0.3925 -0.3280 -0.3280 -0.2608 -0.2608 0.0794 0.0794 0.1577 0.1577 0.2161 0.2161 3.9012 3.9012 3.9295 3.9295 3.9882 3.9882 6.4052 6.4052 6.8258 6.8258 10.7882 10.7882 10.9081 10.9081 12.2146 12.2146 12.6728 12.6728 13.8227 13.8227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7472 0.7472 0.2705 0.2705 0.0049 0.0049 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 0.4299-0.2769 ( 11643 PWs) bands (ev): -69.2140 -69.2140 -46.6922 -46.6922 -46.6920 -46.6920 -41.3116 -41.3116 -40.4217 -40.4217 -40.1898 -40.1898 -23.8467 -23.8467 -23.6590 -23.6590 -20.0788 -20.0788 -19.6715 -19.6715 -19.5781 -19.5781 -19.4982 -19.4982 -19.4681 -19.4681 -19.2608 -19.2608 -18.6982 -18.6982 -18.6890 -18.6890 -18.5439 -18.5439 -18.5277 -18.5277 -18.5095 -18.5095 -18.4654 -18.4654 -6.4225 -6.4225 -6.1329 -6.1329 -2.9347 -2.9347 -2.7259 -2.7259 -2.6138 -2.6138 -2.4299 -2.4299 -2.4034 -2.4034 -2.2311 -2.2311 -2.1569 -2.1569 -2.0611 -2.0611 -1.8648 -1.8648 -1.7597 -1.7597 -1.6790 -1.6790 -1.5972 -1.5972 -1.5222 -1.5222 -0.6760 -0.6760 -0.5435 -0.5435 -0.4385 -0.4385 -0.4070 -0.4070 -0.3233 -0.3233 -0.0595 -0.0595 0.0167 0.0167 0.0407 0.0407 0.1977 0.1977 3.8694 3.8694 3.9440 3.9440 4.0169 4.0169 6.3754 6.3754 6.8270 6.8270 10.9258 10.9258 11.2475 11.2475 11.5538 11.5538 13.1195 13.1195 13.7272 13.7272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9685 0.9685 0.1133 0.1133 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 = 0.4000 0.4299-0.0541 ( 11666 PWs) bands (ev): -69.2146 -69.2146 -46.6922 -46.6922 -46.6920 -46.6920 -41.3117 -41.3117 -40.4218 -40.4218 -40.1899 -40.1899 -23.8345 -23.8345 -23.6717 -23.6717 -20.1070 -20.1070 -19.6700 -19.6700 -19.5292 -19.5292 -19.5078 -19.5078 -19.4505 -19.4505 -19.2842 -19.2842 -18.6999 -18.6999 -18.6874 -18.6874 -18.5469 -18.5469 -18.5217 -18.5217 -18.5025 -18.5025 -18.4799 -18.4799 -6.4556 -6.4556 -6.0852 -6.0852 -3.1552 -3.1552 -2.8752 -2.8752 -2.5744 -2.5744 -2.5211 -2.5211 -2.3228 -2.3228 -2.2352 -2.2352 -2.1004 -2.1004 -2.0737 -2.0737 -1.8411 -1.8411 -1.7057 -1.7057 -1.5556 -1.5556 -1.4897 -1.4897 -1.4322 -1.4322 -0.5802 -0.5802 -0.5466 -0.5466 -0.5104 -0.5104 -0.3817 -0.3817 -0.3081 -0.3081 -0.2992 -0.2992 0.0396 0.0396 0.1637 0.1637 0.1893 0.1893 3.9034 3.9034 3.9515 3.9515 3.9988 3.9988 6.3364 6.3364 6.6777 6.6777 10.5512 10.5512 11.6049 11.6049 11.9861 11.9861 13.5057 13.5058 13.7497 13.7499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7169 0.7169 0.0686 0.0686 0.0023 0.0023 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 0.4299 0.1688 ( 11649 PWs) bands (ev): -69.2140 -69.2140 -46.6922 -46.6922 -46.6920 -46.6920 -41.3117 -41.3117 -40.4218 -40.4218 -40.1897 -40.1897 -23.8094 -23.8094 -23.6976 -23.6976 -20.1132 -20.1132 -19.6700 -19.6700 -19.5137 -19.5137 -19.4846 -19.4846 -19.4505 -19.4505 -19.3152 -19.3152 -18.7033 -18.7033 -18.6834 -18.6834 -18.5485 -18.5485 -18.5176 -18.5176 -18.5003 -18.5003 -18.4859 -18.4859 -6.4871 -6.4871 -6.0356 -6.0356 -3.2568 -3.2568 -2.9896 -2.9896 -2.6292 -2.6292 -2.4934 -2.4934 -2.3331 -2.3331 -2.1424 -2.1424 -1.9778 -1.9778 -1.8633 -1.8633 -1.8328 -1.8328 -1.7575 -1.7575 -1.6277 -1.6277 -1.4656 -1.4656 -1.4606 -1.4606 -0.6522 -0.6522 -0.5997 -0.5997 -0.4658 -0.4658 -0.4093 -0.4093 -0.3425 -0.3425 -0.2553 -0.2553 0.0549 0.0549 0.1716 0.1716 0.2225 0.2225 3.9241 3.9241 3.9491 3.9491 4.0055 4.0055 6.2983 6.2983 6.5953 6.5953 10.7292 10.7292 12.2902 12.2902 12.6148 12.6148 12.6668 12.6668 12.8796 12.8796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3547 0.3547 0.0807 0.0807 0.0014 0.0014 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 0.4299-0.7226 ( 11652 PWs) bands (ev): -69.2141 -69.2141 -46.6922 -46.6922 -46.6920 -46.6920 -41.3117 -41.3117 -40.4218 -40.4218 -40.1898 -40.1898 -23.8093 -23.8093 -23.6977 -23.6977 -20.0897 -20.0897 -19.6716 -19.6716 -19.5550 -19.5550 -19.5071 -19.5071 -19.3970 -19.3970 -19.3343 -19.3343 -18.7005 -18.7005 -18.6854 -18.6854 -18.5475 -18.5475 -18.5229 -18.5229 -18.4989 -18.4989 -18.4788 -18.4788 -6.4811 -6.4811 -6.0451 -6.0451 -3.1564 -3.1564 -2.9061 -2.9061 -2.5505 -2.5505 -2.4567 -2.4567 -2.3653 -2.3653 -2.2649 -2.2649 -2.1310 -2.1310 -1.8783 -1.8783 -1.8607 -1.8607 -1.6252 -1.6252 -1.5664 -1.5664 -1.5146 -1.5146 -1.5021 -1.5021 -0.6664 -0.6664 -0.6005 -0.6005 -0.4793 -0.4793 -0.4484 -0.4484 -0.4051 -0.4051 -0.2512 -0.2512 0.0498 0.0498 0.1828 0.1828 0.2276 0.2276 3.9175 3.9175 3.9459 3.9459 4.0084 4.0084 6.3140 6.3140 6.6923 6.6923 11.3727 11.3727 11.8141 11.8141 12.1926 12.1926 12.5862 12.5862 13.0801 13.0801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4724 0.4724 0.0996 0.0996 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 k = 0.4000 0.4299-0.4997 ( 11653 PWs) bands (ev): -69.2143 -69.2143 -46.6922 -46.6922 -46.6920 -46.6920 -41.3117 -41.3117 -40.4218 -40.4218 -40.1898 -40.1898 -23.8345 -23.8345 -23.6717 -23.6717 -20.0660 -20.0660 -19.6724 -19.6724 -19.6009 -19.6009 -19.4980 -19.4980 -19.4378 -19.4378 -19.2839 -19.2839 -18.6965 -18.6965 -18.6900 -18.6900 -18.5445 -18.5445 -18.5282 -18.5282 -18.5077 -18.5077 -18.4643 -18.4643 -6.4436 -6.4436 -6.1029 -6.1029 -2.9271 -2.9271 -2.7333 -2.7333 -2.5680 -2.5680 -2.4551 -2.4551 -2.4176 -2.4176 -2.3354 -2.3354 -2.0589 -2.0589 -1.9856 -1.9856 -1.8974 -1.8974 -1.7430 -1.7430 -1.6499 -1.6499 -1.6274 -1.6274 -1.5243 -1.5243 -0.6275 -0.6275 -0.5600 -0.5600 -0.4741 -0.4741 -0.3984 -0.3984 -0.3237 -0.3237 -0.2957 -0.2957 0.0339 0.0339 0.1620 0.1620 0.1969 0.1969 3.8850 3.8850 3.9536 3.9536 4.0024 4.0024 6.3633 6.3633 6.8334 6.8334 11.3118 11.3118 11.5273 11.5273 11.8466 11.8466 12.4673 12.4673 12.7707 12.7707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9071 0.9071 0.0594 0.0594 0.0017 0.0017 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 = 0.4000-0.3722 0.0000 ( 11650 PWs) bands (ev): -69.2142 -69.2142 -46.6924 -46.6924 -46.6918 -46.6918 -41.3117 -41.3117 -40.4218 -40.4218 -40.1897 -40.1897 -23.8470 -23.8470 -23.6588 -23.6588 -20.0662 -20.0662 -19.6929 -19.6929 -19.5885 -19.5885 -19.4807 -19.4807 -19.4658 -19.4658 -19.2628 -19.2628 -18.7014 -18.7014 -18.6889 -18.6889 -18.5459 -18.5459 -18.5342 -18.5342 -18.5055 -18.5055 -18.4564 -18.4564 -6.4254 -6.4254 -6.1239 -6.1239 -2.8841 -2.8841 -2.7879 -2.7879 -2.6982 -2.6982 -2.5170 -2.5170 -2.3527 -2.3527 -2.1190 -2.1190 -2.0843 -2.0843 -1.9919 -1.9919 -1.9671 -1.9671 -1.8243 -1.8243 -1.6652 -1.6652 -1.5882 -1.5882 -1.5115 -1.5115 -0.7005 -0.7005 -0.5409 -0.5409 -0.4279 -0.4279 -0.3556 -0.3556 -0.3311 -0.3311 -0.0636 -0.0636 0.0112 0.0112 0.0442 0.0442 0.1833 0.1833 3.8701 3.8701 3.9446 3.9446 4.0160 4.0160 6.3712 6.3712 6.8292 6.8292 10.3420 10.3420 12.0302 12.0302 12.0819 12.0819 12.3756 12.3756 13.8529 13.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9669 0.9669 0.1090 0.1090 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 = 0.4000-0.3722 0.2228 ( 11666 PWs) bands (ev): -69.2147 -69.2147 -46.6923 -46.6923 -46.6918 -46.6918 -41.3117 -41.3117 -40.4219 -40.4219 -40.1898 -40.1898 -23.8347 -23.8347 -23.6715 -23.6715 -20.0833 -20.0833 -19.6798 -19.6798 -19.5710 -19.5710 -19.4918 -19.4918 -19.4403 -19.4403 -19.2875 -19.2875 -18.6998 -18.6998 -18.6902 -18.6902 -18.5473 -18.5473 -18.5319 -18.5319 -18.4999 -18.4999 -18.4661 -18.4661 -6.4462 -6.4462 -6.0923 -6.0923 -3.0633 -3.0633 -2.7871 -2.7871 -2.5813 -2.5813 -2.5587 -2.5587 -2.3852 -2.3852 -2.1933 -2.1933 -2.1155 -2.1155 -1.9782 -1.9782 -1.9539 -1.9539 -1.7235 -1.7235 -1.5968 -1.5968 -1.5160 -1.5160 -1.4440 -1.4440 -0.6323 -0.6323 -0.5615 -0.5615 -0.4320 -0.4320 -0.4033 -0.4033 -0.3162 -0.3162 -0.2956 -0.2956 0.0254 0.0254 0.1566 0.1566 0.1904 0.1904 3.8951 3.8951 3.9516 3.9516 3.9990 3.9990 6.3487 6.3487 6.7526 6.7526 10.6261 10.6261 11.6601 11.6601 12.4065 12.4065 12.8806 12.8806 13.1996 13.1996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8233 0.8233 0.0679 0.0679 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 = 0.4000-0.3722 0.4457 ( 11660 PWs) bands (ev): -69.2144 -69.2144 -46.6923 -46.6923 -46.6918 -46.6918 -41.3117 -41.3117 -40.4219 -40.4219 -40.1898 -40.1898 -23.8094 -23.8094 -23.6977 -23.6977 -20.1084 -20.1084 -19.6602 -19.6602 -19.5372 -19.5372 -19.4929 -19.4929 -19.4197 -19.4197 -19.3283 -19.3283 -18.7029 -18.7029 -18.6874 -18.6874 -18.5491 -18.5491 -18.5270 -18.5270 -18.4966 -18.4966 -18.4782 -18.4782 -6.4737 -6.4737 -6.0471 -6.0471 -3.2069 -3.2069 -2.9393 -2.9393 -2.6722 -2.6722 -2.4770 -2.4770 -2.2567 -2.2567 -2.2043 -2.2043 -2.0560 -2.0560 -1.9506 -1.9506 -1.8123 -1.8123 -1.6690 -1.6690 -1.5848 -1.5848 -1.5035 -1.5035 -1.4907 -1.4907 -0.6475 -0.6475 -0.5877 -0.5877 -0.4863 -0.4863 -0.4154 -0.4154 -0.3661 -0.3661 -0.2577 -0.2577 0.0390 0.0390 0.1656 0.1656 0.2385 0.2385 3.9211 3.9211 3.9466 3.9466 4.0054 4.0054 6.3110 6.3110 6.6289 6.6289 11.3593 11.3593 11.6832 11.6832 12.1353 12.1353 12.5091 12.5091 13.1310 13.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4069 0.4069 0.0953 0.0953 0.0014 0.0014 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 = 0.4000-0.3722-0.4457 ( 11660 PWs) bands (ev): -69.2144 -69.2144 -46.6923 -46.6923 -46.6918 -46.6918 -41.3117 -41.3117 -40.4219 -40.4219 -40.1898 -40.1898 -23.8094 -23.8094 -23.6977 -23.6977 -20.1084 -20.1084 -19.6602 -19.6602 -19.5373 -19.5373 -19.4929 -19.4929 -19.4197 -19.4197 -19.3283 -19.3283 -18.7029 -18.7029 -18.6874 -18.6874 -18.5491 -18.5491 -18.5270 -18.5270 -18.4966 -18.4966 -18.4782 -18.4782 -6.4737 -6.4737 -6.0471 -6.0471 -3.2069 -3.2069 -2.9393 -2.9393 -2.6722 -2.6722 -2.4770 -2.4770 -2.2567 -2.2567 -2.2043 -2.2043 -2.0560 -2.0560 -1.9506 -1.9506 -1.8123 -1.8123 -1.6690 -1.6690 -1.5848 -1.5848 -1.5035 -1.5035 -1.4906 -1.4906 -0.6475 -0.6475 -0.5877 -0.5877 -0.4863 -0.4863 -0.4154 -0.4154 -0.3661 -0.3661 -0.2577 -0.2577 0.0390 0.0390 0.1656 0.1656 0.2385 0.2385 3.9211 3.9211 3.9466 3.9466 4.0054 4.0054 6.3110 6.3110 6.6289 6.6289 11.3593 11.3593 11.6832 11.6832 12.1353 12.1353 12.5091 12.5091 13.1310 13.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4069 0.4069 0.0953 0.0953 0.0014 0.0014 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 = 0.4000-0.3722-0.2228 ( 11666 PWs) bands (ev): -69.2147 -69.2147 -46.6923 -46.6923 -46.6918 -46.6918 -41.3117 -41.3117 -40.4219 -40.4219 -40.1898 -40.1898 -23.8347 -23.8347 -23.6715 -23.6715 -20.0832 -20.0832 -19.6798 -19.6798 -19.5710 -19.5710 -19.4917 -19.4917 -19.4403 -19.4403 -19.2875 -19.2875 -18.6998 -18.6998 -18.6902 -18.6902 -18.5473 -18.5473 -18.5319 -18.5319 -18.4999 -18.4999 -18.4661 -18.4661 -6.4462 -6.4462 -6.0923 -6.0923 -3.0632 -3.0632 -2.7871 -2.7871 -2.5813 -2.5813 -2.5587 -2.5587 -2.3852 -2.3852 -2.1933 -2.1933 -2.1155 -2.1155 -1.9782 -1.9782 -1.9539 -1.9539 -1.7235 -1.7235 -1.5968 -1.5968 -1.5160 -1.5160 -1.4439 -1.4439 -0.6323 -0.6323 -0.5615 -0.5615 -0.4320 -0.4320 -0.4033 -0.4033 -0.3162 -0.3162 -0.2957 -0.2957 0.0254 0.0254 0.1566 0.1566 0.1904 0.1904 3.8951 3.8951 3.9516 3.9516 3.9990 3.9990 6.3487 6.3487 6.7526 6.7526 10.6261 10.6261 11.6601 11.6601 12.4065 12.4065 12.8806 12.8806 13.1996 13.1996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8233 0.8233 0.0679 0.0679 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 = 0.4000-0.1717-0.0692 ( 11681 PWs) bands (ev): -69.2152 -69.2152 -46.6924 -46.6924 -46.6918 -46.6918 -41.3118 -41.3118 -40.4219 -40.4219 -40.1900 -40.1900 -23.8469 -23.8469 -23.6588 -23.6588 -20.0949 -20.0949 -19.7066 -19.7066 -19.5503 -19.5503 -19.4838 -19.4838 -19.4684 -19.4684 -19.2474 -19.2474 -18.6987 -18.6987 -18.6874 -18.6874 -18.5473 -18.5473 -18.5253 -18.5253 -18.5034 -18.5034 -18.4710 -18.4710 -6.4222 -6.4222 -6.1348 -6.1348 -3.0308 -3.0308 -2.8207 -2.8207 -2.7255 -2.7255 -2.5341 -2.5341 -2.3550 -2.3550 -2.1745 -2.1745 -2.1570 -2.1570 -2.0395 -2.0395 -1.8997 -1.8997 -1.7783 -1.7783 -1.6213 -1.6213 -1.4987 -1.4987 -1.3913 -1.3913 -0.7120 -0.7120 -0.5067 -0.5067 -0.4280 -0.4280 -0.3739 -0.3739 -0.2642 -0.2642 -0.0463 -0.0463 0.0263 0.0263 0.0943 0.0943 0.1671 0.1671 3.8845 3.8845 3.9344 3.9344 4.0015 4.0015 6.4029 6.4029 6.7394 6.7394 9.7158 9.7158 11.3543 11.3543 13.2419 13.2419 13.4273 13.4273 13.9879 13.9879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9099 0.9099 0.2058 0.2058 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 = 0.4000-0.1717 0.1536 ( 11652 PWs) bands (ev): -69.2143 -69.2143 -46.6924 -46.6924 -46.6918 -46.6918 -41.3116 -41.3116 -40.4217 -40.4217 -40.1898 -40.1898 -23.8348 -23.8348 -23.6714 -23.6714 -20.0830 -20.0830 -19.7125 -19.7125 -19.5611 -19.5611 -19.4820 -19.4820 -19.4428 -19.4428 -19.2756 -19.2756 -18.7008 -18.7008 -18.6835 -18.6835 -18.5474 -18.5474 -18.5252 -18.5252 -18.5019 -18.5019 -18.4696 -18.4696 -6.4438 -6.4438 -6.1043 -6.1043 -3.0160 -3.0160 -2.8467 -2.8467 -2.6702 -2.6702 -2.5206 -2.5206 -2.4242 -2.4242 -2.2420 -2.2420 -2.1457 -2.1457 -1.9645 -1.9645 -1.8686 -1.8686 -1.7221 -1.7221 -1.6352 -1.6352 -1.5218 -1.5218 -1.3916 -1.3916 -0.6644 -0.6644 -0.5533 -0.5533 -0.4019 -0.4019 -0.3748 -0.3748 -0.3135 -0.3135 -0.2514 -0.2514 0.0786 0.0786 0.1345 0.1345 0.2111 0.2111 3.9082 3.9082 3.9368 3.9368 3.9884 3.9884 6.3827 6.3827 6.7730 6.7730 9.8077 9.8077 12.1523 12.1523 12.7159 12.7159 12.9539 12.9539 13.4637 13.4637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6391 0.6391 0.1776 0.1776 0.0049 0.0049 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 = 0.4000-0.1717 0.3764 ( 11664 PWs) bands (ev): -69.2147 -69.2147 -46.6924 -46.6924 -46.6918 -46.6918 -41.3117 -41.3117 -40.4219 -40.4219 -40.1898 -40.1898 -23.8093 -23.8093 -23.6976 -23.6976 -20.0945 -20.0945 -19.6858 -19.6858 -19.5530 -19.5530 -19.4942 -19.4942 -19.4002 -19.4002 -19.3279 -19.3279 -18.7031 -18.7031 -18.6809 -18.6809 -18.5481 -18.5481 -18.5244 -18.5244 -18.5003 -18.5003 -18.4742 -18.4742 -6.4824 -6.4824 -6.0461 -6.0461 -3.1232 -3.1232 -2.8281 -2.8281 -2.6710 -2.6710 -2.5006 -2.5006 -2.3786 -2.3786 -2.3018 -2.3018 -2.1577 -2.1577 -1.9610 -1.9610 -1.7871 -1.7871 -1.6383 -1.6383 -1.5639 -1.5639 -1.5134 -1.5134 -1.4292 -1.4292 -0.7045 -0.7045 -0.5678 -0.5678 -0.5244 -0.5244 -0.3822 -0.3822 -0.3393 -0.3393 -0.2667 -0.2667 0.0811 0.0811 0.1494 0.1494 0.2709 0.2709 3.9055 3.9055 3.9439 3.9439 3.9982 3.9982 6.3489 6.3489 6.7249 6.7249 10.5032 10.5032 11.7772 11.7772 12.4106 12.4106 12.9399 12.9399 13.2922 13.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6835 0.6835 0.1140 0.1140 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 k = 0.4000-0.1717-0.5149 ( 11666 PWs) bands (ev): -69.2147 -69.2147 -46.6924 -46.6924 -46.6918 -46.6918 -41.3117 -41.3117 -40.4219 -40.4219 -40.1898 -40.1898 -23.8092 -23.8092 -23.6978 -23.6978 -20.1114 -20.1114 -19.6625 -19.6625 -19.5525 -19.5525 -19.4934 -19.4934 -19.4143 -19.4143 -19.3142 -19.3142 -18.7021 -18.7021 -18.6842 -18.6842 -18.5480 -18.5480 -18.5223 -18.5223 -18.5070 -18.5070 -18.4740 -18.4740 -6.4885 -6.4885 -6.0367 -6.0367 -3.1085 -3.1085 -2.9380 -2.9380 -2.7336 -2.7336 -2.5267 -2.5267 -2.3126 -2.3126 -2.1630 -2.1630 -2.0917 -2.0917 -1.9888 -1.9888 -1.7612 -1.7612 -1.7144 -1.7144 -1.6113 -1.6113 -1.5395 -1.5395 -1.4029 -1.4029 -0.6437 -0.6437 -0.5523 -0.5523 -0.5390 -0.5390 -0.3977 -0.3977 -0.3447 -0.3447 -0.2626 -0.2626 0.0809 0.0809 0.1669 0.1669 0.2599 0.2599 3.9033 3.9033 3.9489 3.9489 3.9991 3.9991 6.3647 6.3647 6.6599 6.6599 11.0661 11.0661 11.2328 11.2328 11.6854 11.6854 13.1736 13.1736 14.1437 14.1437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7171 0.7171 0.0818 0.0818 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 = 0.4000-0.1717-0.2921 ( 11670 PWs) bands (ev): -69.2149 -69.2149 -46.6924 -46.6924 -46.6918 -46.6918 -41.3117 -41.3117 -40.4219 -40.4219 -40.1899 -40.1899 -23.8345 -23.8345 -23.6716 -23.6716 -20.1118 -20.1118 -19.6754 -19.6754 -19.5556 -19.5556 -19.4910 -19.4910 -19.4445 -19.4445 -19.2680 -19.2680 -18.6971 -18.6971 -18.6901 -18.6901 -18.5477 -18.5477 -18.5237 -18.5237 -18.5041 -18.5041 -18.4757 -18.4757 -6.4562 -6.4562 -6.0866 -6.0866 -3.1279 -3.1279 -2.8129 -2.8129 -2.6627 -2.6627 -2.5477 -2.5477 -2.3579 -2.3579 -2.2340 -2.2340 -2.1662 -2.1662 -2.0838 -2.0838 -1.8662 -1.8662 -1.7077 -1.7077 -1.5921 -1.5921 -1.4160 -1.4160 -1.3690 -1.3690 -0.6937 -0.6937 -0.5204 -0.5204 -0.4148 -0.4148 -0.3702 -0.3702 -0.3385 -0.3385 -0.2203 -0.2203 0.0680 0.0680 0.1622 0.1622 0.1866 0.1866 3.9064 3.9064 3.9356 3.9356 3.9960 3.9960 6.3897 6.3897 6.6755 6.6755 10.2409 10.2409 10.9835 10.9835 12.9544 12.9544 13.5024 13.5024 13.9229 13.9229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6686 0.6686 0.1914 0.1914 0.0028 0.0028 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 3.9160 ev ! total energy = -758.56505528 Ry Harris-Foulkes estimate = -758.56505528 Ry estimated scf accuracy < 1.0E-08 Ry The total energy is the sum of the following terms: one-electron contribution = -500.21990089 Ry hartree contribution = 288.19739448 Ry xc contribution = -128.10286217 Ry ewald contribution = -418.43778671 Ry smearing contrib. (-TS) = -0.00189999 Ry convergence has been achieved in 17 iterations Writing output data file Na2CrH2F8.save init_run : 7.72s CPU 8.15s WALL ( 1 calls) electrons : 384.55s CPU 401.16s WALL ( 1 calls) Called by init_run: wfcinit : 7.36s CPU 7.56s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 328.12s CPU 344.02s WALL ( 17 calls) sum_band : 55.70s CPU 56.26s WALL ( 17 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.08s CPU 0.08s WALL ( 18 calls) newd : 0.46s CPU 0.45s WALL ( 18 calls) mix_rho : 0.12s CPU 0.12s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.34s CPU 1.53s WALL ( 2205 calls) cegterg : 317.27s CPU 329.63s WALL ( 1071 calls) Called by sum_band: sum_band:bec : 1.37s CPU 1.44s WALL ( 1071 calls) addusdens : 0.25s CPU 0.24s WALL ( 17 calls) Called by *egterg: h_psi : 222.57s CPU 224.92s WALL ( 3400 calls) s_psi : 10.15s CPU 10.18s WALL ( 3400 calls) g_psi : 0.55s CPU 0.58s WALL ( 2266 calls) cdiaghg : 43.98s CPU 44.56s WALL ( 3337 calls) cegterg:over : 14.01s CPU 14.09s WALL ( 2266 calls) cegterg:upda : 11.77s CPU 11.74s WALL ( 2266 calls) cegterg:last : 6.06s CPU 6.20s WALL ( 1071 calls) cdiaghg:chol : 2.68s CPU 2.64s WALL ( 3337 calls) cdiaghg:inve : 1.90s CPU 1.85s WALL ( 3337 calls) cdiaghg:para : 3.36s CPU 3.40s WALL ( 6674 calls) Called by h_psi: h_psi:vloc : 195.24s CPU 197.38s WALL ( 3400 calls) h_psi:vnl : 26.13s CPU 26.33s WALL ( 3400 calls) add_vuspsi : 12.28s CPU 12.30s WALL ( 3400 calls) General routines calbec : 20.01s CPU 20.07s WALL ( 4471 calls) fft : 0.18s CPU 0.20s WALL ( 542 calls) ffts : 0.06s CPU 0.05s WALL ( 140 calls) fftw : 227.08s CPU 229.80s WALL ( 1253924 calls) interpolate : 0.10s CPU 0.10s WALL ( 140 calls) Parallel routines fft_scatter : 78.85s CPU 79.47s WALL ( 1254606 calls) PWSCF : 6m44.50s CPU 7m 9.43s WALL This run was terminated on: 17:32:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=