Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 89 89 24 3151 3151 456 Max 91 91 25 3152 3152 460 Sum 6421 6421 1781 226893 226893 32979 bravais-lattice index = 14 lattice parameter (alat) = 16.3817 a.u. unit-cell volume = 2345.6737 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 16.381651 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.711663 celldm(5)= -0.632791 celldm(6)= 0.344454 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.344454 0.938803 0.000000 ) a(3) = ( -0.632791 -0.525878 0.568356 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.366908 0.773886 ) b(2) = ( 0.000000 1.065186 0.985576 ) b(3) = ( 0.000000 0.000000 1.759462 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Co 17.00 58.93320 Co( 1.00) Cs 9.00 132.90550 Cs( 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= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3518924), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.7037848), wk = 0.0250000 k( 4) = ( 0.0000000 0.2662965 0.2463940), wk = 0.0250000 k( 5) = ( 0.0000000 0.2662965 0.5982864), wk = 0.0250000 k( 6) = ( 0.0000000 0.2662965 0.9501788), wk = 0.0250000 k( 7) = ( 0.0000000 0.2662965 -0.4573908), wk = 0.0250000 k( 8) = ( 0.0000000 0.2662965 -0.1054984), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5325931 -0.4927879), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5325931 -0.1408955), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5325931 0.2109969), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0917270 0.1934715), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0917270 0.5453639), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0917270 0.8972563), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0917270 -0.5103133), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0917270 -0.1584209), wk = 0.0250000 k( 17) = ( 0.2500000 0.1745695 0.4398655), wk = 0.0250000 k( 18) = ( 0.2500000 0.1745695 0.7917579), wk = 0.0250000 k( 19) = ( 0.2500000 0.1745695 1.1436503), wk = 0.0250000 k( 20) = ( 0.2500000 0.1745695 -0.2639193), wk = 0.0250000 k( 21) = ( 0.2500000 0.1745695 0.0879731), wk = 0.0250000 k( 22) = ( 0.2500000 -0.6243201 -0.2993164), wk = 0.0250000 k( 23) = ( 0.2500000 -0.6243201 0.0525760), wk = 0.0250000 k( 24) = ( 0.2500000 -0.6243201 0.4044684), wk = 0.0250000 k( 25) = ( 0.2500000 -0.6243201 -1.0031012), wk = 0.0250000 k( 26) = ( 0.2500000 -0.6243201 -0.6512088), wk = 0.0250000 k( 27) = ( 0.2500000 -0.3580236 -0.0529224), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3580236 0.2989700), wk = 0.0250000 k( 29) = ( 0.2500000 -0.3580236 0.6508623), wk = 0.0250000 k( 30) = ( 0.2500000 -0.3580236 -0.7567072), wk = 0.0250000 k( 31) = ( 0.2500000 -0.3580236 -0.4048148), wk = 0.0250000 k( 32) = ( -0.5000000 0.1834540 -0.3869431), wk = 0.0125000 k( 33) = ( -0.5000000 0.1834540 -0.0350507), wk = 0.0250000 k( 34) = ( -0.5000000 0.1834540 0.3168417), wk = 0.0250000 k( 35) = ( -0.5000000 0.4497506 -0.1405491), wk = 0.0250000 k( 36) = ( -0.5000000 0.4497506 0.2113433), wk = 0.0250000 k( 37) = ( -0.5000000 0.4497506 0.5632357), wk = 0.0250000 k( 38) = ( -0.5000000 0.4497506 -0.8443339), wk = 0.0250000 k( 39) = ( -0.5000000 0.4497506 -0.4924415), wk = 0.0250000 k( 40) = ( -0.5000000 -0.3491390 -0.8797310), wk = 0.0125000 k( 41) = ( -0.5000000 -0.3491390 -0.5278386), wk = 0.0250000 k( 42) = ( -0.5000000 -0.3491390 -0.1759462), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 226893 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.38 Mb ( 810, 112) NL pseudopotentials 2.30 Mb ( 405, 372) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.02 Mb ( 3152) G-vector shells 0.02 Mb ( 3006) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.54 Mb ( 810, 448) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 1.27 Mb ( 372, 2, 112) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 93.84637, renormalised to 94.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 16.4 secs per-process dynamical memory: 171.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 81.0 secs total energy = -803.19044195 Ry Harris-Foulkes estimate = -803.95593837 Ry estimated scf accuracy < 1.04561339 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 4.9 total cpu time spent up to now is 142.6 secs total energy = -803.31734742 Ry Harris-Foulkes estimate = -803.71684789 Ry estimated scf accuracy < 0.72235786 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 3.1 total cpu time spent up to now is 193.5 secs total energy = -803.25842977 Ry Harris-Foulkes estimate = -803.72774002 Ry estimated scf accuracy < 2.44763518 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 2.9 total cpu time spent up to now is 241.8 secs total energy = -803.53305667 Ry Harris-Foulkes estimate = -803.57677745 Ry estimated scf accuracy < 0.22827519 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 2.1 total cpu time spent up to now is 283.8 secs total energy = -803.55065430 Ry Harris-Foulkes estimate = -803.55217174 Ry estimated scf accuracy < 0.00848404 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-06, avg # of iterations = 7.2 total cpu time spent up to now is 342.4 secs total energy = -803.55147785 Ry Harris-Foulkes estimate = -803.55172625 Ry estimated scf accuracy < 0.00226205 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 2.2 total cpu time spent up to now is 384.8 secs total energy = -803.55151513 Ry Harris-Foulkes estimate = -803.55160022 Ry estimated scf accuracy < 0.00038598 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-07, avg # of iterations = 2.8 total cpu time spent up to now is 432.8 secs total energy = -803.55155184 Ry Harris-Foulkes estimate = -803.55161168 Ry estimated scf accuracy < 0.00021840 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 1.3 total cpu time spent up to now is 473.2 secs total energy = -803.55158175 Ry Harris-Foulkes estimate = -803.55158360 Ry estimated scf accuracy < 0.00000733 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-09, avg # of iterations = 3.3 total cpu time spent up to now is 532.2 secs total energy = -803.55158435 Ry Harris-Foulkes estimate = -803.55158465 Ry estimated scf accuracy < 0.00000074 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-10, avg # of iterations = 3.0 total cpu time spent up to now is 585.5 secs total energy = -803.55158458 Ry Harris-Foulkes estimate = -803.55158470 Ry estimated scf accuracy < 0.00000029 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 632.1 secs total energy = -803.55158465 Ry Harris-Foulkes estimate = -803.55158465 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-11, avg # of iterations = 3.0 total cpu time spent up to now is 689.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28373 PWs) bands (ev): -84.8963 -84.8963 -84.8958 -84.8958 -50.5960 -50.5960 -50.5935 -50.5935 -48.9277 -48.9277 -48.9227 -48.9227 -48.7791 -48.7791 -48.7782 -48.7782 -14.7045 -14.7045 -14.6350 -14.6350 -14.5724 -14.5724 -14.5603 -14.5603 -6.3161 -6.3161 -5.9597 -5.9597 -5.9018 -5.9018 -5.8685 -5.8685 -3.5962 -3.5962 -3.5630 -3.5630 -3.4934 -3.4934 -3.2331 -3.2331 -2.3564 -2.3564 -2.3459 -2.3459 -2.1824 -2.1824 -2.0086 -2.0086 -1.9201 -1.9201 -1.9116 -1.9116 -1.8033 -1.8033 -1.7005 -1.7005 2.3015 2.3015 2.6105 2.6105 3.3444 3.3444 3.6051 3.6051 3.7487 3.7487 3.7716 3.7716 3.8211 3.8211 3.9160 3.9160 3.9878 3.9878 3.9970 3.9970 4.4416 4.4416 4.8666 4.8666 5.5375 5.5375 5.6076 5.6076 5.6887 5.6887 6.0188 6.0188 6.0739 6.0739 6.1154 6.1154 6.5369 6.5369 6.8131 6.8131 6.8830 6.8830 7.0168 7.0168 8.0208 8.0208 9.0745 9.0745 9.2285 9.2285 9.2861 9.2861 9.3518 9.3518 9.9627 9.9629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6466 0.6466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3519 ( 28358 PWs) bands (ev): -84.8961 -84.8961 -84.8959 -84.8959 -50.5957 -50.5957 -50.5936 -50.5936 -48.9272 -48.9272 -48.9231 -48.9231 -48.7790 -48.7790 -48.7783 -48.7783 -14.6860 -14.6860 -14.6337 -14.6337 -14.5784 -14.5784 -14.5730 -14.5730 -6.3201 -6.3201 -6.0221 -6.0221 -5.9052 -5.9052 -5.8972 -5.8972 -3.5525 -3.5525 -3.5319 -3.5319 -3.4585 -3.4585 -3.2642 -3.2642 -2.3459 -2.3459 -2.2567 -2.2567 -2.1046 -2.1046 -2.0320 -2.0320 -1.9758 -1.9758 -1.8439 -1.8439 -1.7883 -1.7883 -1.6885 -1.6885 2.3379 2.3379 2.5806 2.5806 3.3354 3.3354 3.5215 3.5215 3.6841 3.6841 3.7437 3.7437 3.7914 3.7914 3.8486 3.8486 3.9180 3.9180 4.0774 4.0774 4.2427 4.2427 4.6527 4.6527 5.5140 5.5140 5.5709 5.5709 5.8699 5.8699 6.0771 6.0771 6.1132 6.1132 6.2340 6.2340 6.4748 6.4748 6.7815 6.7815 6.8172 6.8172 6.8687 6.8687 8.7862 8.7862 8.8527 8.8527 9.1790 9.1790 9.3734 9.3734 9.4680 9.4680 9.8884 9.8884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7038 ( 28353 PWs) bands (ev): -84.8960 -84.8960 -84.8959 -84.8959 -50.5951 -50.5951 -50.5943 -50.5943 -48.9260 -48.9260 -48.9244 -48.9244 -48.7788 -48.7788 -48.7785 -48.7785 -14.6430 -14.6430 -14.6241 -14.6241 -14.6015 -14.6015 -14.6008 -14.6008 -6.2848 -6.2848 -6.1626 -6.1626 -5.9377 -5.9377 -5.9252 -5.9252 -3.4771 -3.4771 -3.4453 -3.4453 -3.3991 -3.3991 -3.3296 -3.3296 -2.2293 -2.2293 -2.1270 -2.1270 -2.0741 -2.0741 -2.0450 -2.0450 -1.9188 -1.9188 -1.8261 -1.8261 -1.7680 -1.7680 -1.7548 -1.7548 2.4255 2.4255 2.4742 2.4742 3.3386 3.3386 3.4016 3.4016 3.5270 3.5270 3.6022 3.6022 3.7710 3.7710 3.8372 3.8372 3.9129 3.9129 3.9510 3.9510 4.1745 4.1745 4.3331 4.3331 5.5028 5.5028 5.5363 5.5363 6.1317 6.1317 6.2389 6.2389 6.2717 6.2717 6.3272 6.3272 6.4369 6.4369 6.6103 6.6103 6.6385 6.6385 6.7211 6.7211 8.8012 8.8012 9.1364 9.1364 9.2204 9.2204 9.6792 9.6792 9.7283 9.7283 9.7964 9.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0082 0.0082 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2663 0.2464 ( 28333 PWs) bands (ev): -84.8959 -84.8959 -84.8958 -84.8958 -50.5956 -50.5956 -50.5937 -50.5937 -48.9270 -48.9270 -48.9234 -48.9234 -48.7789 -48.7789 -48.7783 -48.7783 -14.6821 -14.6821 -14.6266 -14.6266 -14.5832 -14.5832 -14.5793 -14.5793 -6.2894 -6.2894 -6.0460 -6.0460 -5.9166 -5.9166 -5.8872 -5.8872 -3.5381 -3.5381 -3.5231 -3.5231 -3.4915 -3.4915 -3.2817 -3.2817 -2.3630 -2.3630 -2.2380 -2.2380 -2.1217 -2.1217 -2.0233 -2.0233 -1.9838 -1.9838 -1.8492 -1.8492 -1.8026 -1.8026 -1.6863 -1.6863 2.4569 2.4569 2.6309 2.6309 3.3665 3.3665 3.5283 3.5283 3.6703 3.6703 3.6970 3.6970 3.7860 3.7860 3.8257 3.8257 4.0029 4.0029 4.0455 4.0455 4.3396 4.3396 4.5844 4.5844 5.5280 5.5280 5.5470 5.5470 5.9403 5.9403 6.1043 6.1043 6.1650 6.1650 6.2979 6.2979 6.4592 6.4592 6.7412 6.7412 6.8158 6.8158 6.8627 6.8627 8.7592 8.7592 8.7932 8.7932 9.0573 9.0573 9.3385 9.3385 9.4014 9.4014 9.9407 9.9410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2663 0.5983 ( 28338 PWs) bands (ev): -84.8960 -84.8960 -84.8958 -84.8958 -50.5948 -50.5948 -50.5945 -50.5945 -48.9255 -48.9255 -48.9248 -48.9248 -48.7787 -48.7787 -48.7785 -48.7785 -14.6405 -14.6405 -14.6147 -14.6147 -14.6110 -14.6110 -14.6036 -14.6036 -6.2230 -6.2230 -6.1902 -6.1902 -5.9311 -5.9311 -5.9185 -5.9185 -3.5013 -3.5013 -3.4677 -3.4677 -3.4108 -3.4108 -3.3563 -3.3563 -2.2894 -2.2894 -2.1756 -2.1756 -2.0887 -2.0887 -2.0238 -2.0238 -1.8924 -1.8924 -1.8438 -1.8438 -1.7676 -1.7676 -1.7546 -1.7546 2.5576 2.5576 2.5825 2.5825 3.3542 3.3542 3.3901 3.3901 3.5413 3.5413 3.5947 3.5947 3.8159 3.8159 3.8544 3.8544 3.9869 3.9869 4.0846 4.0846 4.2117 4.2117 4.2435 4.2435 5.5133 5.5133 5.5176 5.5176 6.1807 6.1807 6.2758 6.2758 6.3148 6.3148 6.3333 6.3333 6.5045 6.5045 6.5966 6.5966 6.6715 6.6715 6.6999 6.6999 8.7143 8.7143 9.0798 9.0798 9.2393 9.2393 9.3375 9.3375 9.6261 9.6262 9.6502 9.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9521 0.9521 0.0223 0.0223 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2663 0.9502 ( 28357 PWs) bands (ev): -84.8960 -84.8960 -84.8959 -84.8959 -50.5953 -50.5953 -50.5941 -50.5941 -48.9263 -48.9263 -48.9240 -48.9240 -48.7788 -48.7788 -48.7785 -48.7785 -14.6451 -14.6451 -14.6367 -14.6367 -14.5969 -14.5969 -14.5910 -14.5910 -6.3272 -6.3272 -6.1102 -6.1102 -5.9416 -5.9416 -5.9082 -5.9082 -3.5044 -3.5044 -3.4664 -3.4664 -3.3695 -3.3695 -3.3207 -3.3207 -2.2152 -2.2152 -2.1738 -2.1738 -2.1013 -2.1013 -2.0033 -2.0033 -1.9288 -1.9288 -1.8496 -1.8496 -1.7684 -1.7684 -1.7436 -1.7436 2.3932 2.3932 2.4723 2.4723 3.3421 3.3421 3.4336 3.4336 3.5484 3.5484 3.6333 3.6333 3.7518 3.7518 3.8103 3.8103 3.8799 3.8799 3.9217 3.9217 4.2067 4.2067 4.4352 4.4352 5.4882 5.4882 5.5506 5.5506 6.0838 6.0838 6.1836 6.1836 6.2409 6.2409 6.3326 6.3326 6.4002 6.4002 6.6325 6.6325 6.6610 6.6610 6.7586 6.7586 8.8326 8.8326 9.0914 9.0914 9.3140 9.3140 9.4877 9.4877 9.5206 9.5206 9.9445 9.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2663-0.4574 ( 28353 PWs) bands (ev): -84.8961 -84.8961 -84.8958 -84.8958 -50.5958 -50.5958 -50.5935 -50.5935 -48.9274 -48.9274 -48.9230 -48.9230 -48.7790 -48.7790 -48.7783 -48.7783 -14.6771 -14.6771 -14.6511 -14.6511 -14.5728 -14.5728 -14.5700 -14.5700 -6.3826 -6.3826 -5.9875 -5.9875 -5.9225 -5.9225 -5.8745 -5.8745 -3.5668 -3.5668 -3.5458 -3.5458 -3.3706 -3.3706 -3.2669 -3.2669 -2.2996 -2.2996 -2.2708 -2.2708 -2.0942 -2.0942 -2.0163 -2.0163 -1.9459 -1.9459 -1.8443 -1.8443 -1.7807 -1.7807 -1.7050 -1.7050 2.2096 2.2096 2.5637 2.5637 3.2723 3.2723 3.4339 3.4339 3.6773 3.6773 3.7210 3.7210 3.7659 3.7659 3.8185 3.8185 3.8947 3.8947 3.9656 3.9656 4.2377 4.2377 4.7468 4.7468 5.4748 5.4748 5.5937 5.5937 5.8110 5.8110 6.0162 6.0162 6.0906 6.0906 6.1771 6.1771 6.4438 6.4438 6.6834 6.6834 6.8217 6.8217 6.9402 6.9402 9.0035 9.0035 9.2149 9.2149 9.3725 9.3725 9.3978 9.3978 9.6504 9.6505 9.6957 9.6957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2663-0.1055 ( 28359 PWs) bands (ev): -84.8961 -84.8961 -84.8958 -84.8958 -50.5960 -50.5960 -50.5934 -50.5934 -48.9277 -48.9277 -48.9227 -48.9227 -48.7790 -48.7790 -48.7783 -48.7783 -14.6965 -14.6965 -14.6418 -14.6418 -14.5712 -14.5712 -14.5624 -14.5624 -6.3525 -6.3525 -5.9607 -5.9607 -5.8910 -5.8910 -5.8761 -5.8761 -3.5916 -3.5916 -3.5682 -3.5682 -3.4409 -3.4409 -3.2390 -3.2390 -2.3433 -2.3433 -2.3136 -2.3136 -2.1557 -2.1557 -2.0013 -2.0013 -1.9464 -1.9464 -1.8907 -1.8907 -1.7955 -1.7955 -1.7003 -1.7003 2.2462 2.2462 2.6310 2.6310 3.2936 3.2936 3.5487 3.5487 3.7061 3.7061 3.7411 3.7411 3.8106 3.8106 3.8765 3.8765 3.9276 3.9276 4.0879 4.0879 4.2829 4.2829 4.8734 4.8734 5.5095 5.5095 5.6065 5.6065 5.7042 5.7042 6.0016 6.0016 6.0685 6.0685 6.1231 6.1231 6.4908 6.4908 6.7264 6.7264 6.8555 6.8555 7.0124 7.0124 8.5951 8.5951 9.0225 9.0225 9.1002 9.1002 9.3817 9.3817 9.5683 9.5683 9.6969 9.6969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9820 0.9820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5326-0.4928 ( 28346 PWs) bands (ev): -84.8959 -84.8959 -84.8959 -84.8959 -50.5947 -50.5947 -50.5947 -50.5947 -48.9252 -48.9252 -48.9252 -48.9252 -48.7786 -48.7786 -48.7786 -48.7786 -14.6299 -14.6299 -14.6298 -14.6298 -14.6053 -14.6053 -14.6052 -14.6052 -6.1961 -6.1961 -6.1960 -6.1960 -5.9180 -5.9180 -5.9178 -5.9178 -3.5074 -3.5074 -3.5074 -3.5074 -3.3894 -3.3894 -3.3893 -3.3893 -2.2668 -2.2668 -2.2668 -2.2668 -2.0621 -2.0621 -2.0620 -2.0620 -1.8552 -1.8552 -1.8551 -1.8551 -1.7640 -1.7640 -1.7640 -1.7640 2.6427 2.6427 2.6427 2.6427 3.3734 3.3734 3.3735 3.3735 3.5748 3.5748 3.5749 3.5749 3.8346 3.8346 3.8348 3.8348 4.0954 4.0954 4.0956 4.0956 4.2392 4.2392 4.2394 4.2394 5.5122 5.5122 5.5129 5.5129 6.2432 6.2432 6.2435 6.2435 6.3450 6.3450 6.3452 6.3452 6.5674 6.5674 6.5677 6.5677 6.6908 6.6908 6.6919 6.6919 8.9980 8.9980 8.9981 8.9981 9.0827 9.0827 9.0827 9.0827 9.5561 9.5561 9.5562 9.5562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1628 0.1628 0.1605 0.1605 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5326-0.1409 ( 28328 PWs) bands (ev): -84.8959 -84.8959 -84.8958 -84.8958 -50.5954 -50.5954 -50.5939 -50.5939 -48.9266 -48.9266 -48.9237 -48.9237 -48.7789 -48.7789 -48.7784 -48.7784 -14.6659 -14.6659 -14.6301 -14.6301 -14.5897 -14.5897 -14.5848 -14.5848 -6.3157 -6.3157 -6.0693 -6.0693 -5.9158 -5.9158 -5.9010 -5.9010 -3.5336 -3.5336 -3.4997 -3.4997 -3.4339 -3.4339 -3.2950 -3.2950 -2.2983 -2.2983 -2.2098 -2.2098 -2.1112 -2.1112 -2.0159 -2.0159 -1.9735 -1.9735 -1.8422 -1.8422 -1.7874 -1.7874 -1.7127 -1.7127 2.4363 2.4363 2.5907 2.5907 3.3603 3.3603 3.4661 3.4661 3.6062 3.6062 3.6765 3.6765 3.7678 3.7678 3.8143 3.8143 3.9546 3.9546 4.0535 4.0535 4.1970 4.1970 4.5391 4.5391 5.5054 5.5054 5.5456 5.5456 6.0214 6.0214 6.1547 6.1547 6.1832 6.1832 6.3403 6.3403 6.3998 6.3998 6.6850 6.6850 6.7403 6.7403 6.8224 6.8224 8.8917 8.8917 8.9428 8.9428 9.1664 9.1664 9.2804 9.2804 9.4746 9.4746 9.9110 9.9110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5326 0.2110 ( 28364 PWs) bands (ev): -84.8962 -84.8962 -84.8958 -84.8958 -50.5959 -50.5959 -50.5935 -50.5935 -48.9276 -48.9276 -48.9228 -48.9228 -48.7790 -48.7790 -48.7783 -48.7783 -14.6776 -14.6776 -14.6568 -14.6568 -14.5698 -14.5698 -14.5671 -14.5671 -6.3978 -6.3978 -5.9618 -5.9618 -5.9209 -5.9209 -5.8624 -5.8624 -3.5798 -3.5798 -3.5618 -3.5618 -3.3533 -3.3533 -3.2662 -3.2662 -2.3102 -2.3102 -2.2880 -2.2880 -2.0843 -2.0843 -2.0208 -2.0208 -1.9443 -1.9443 -1.8406 -1.8406 -1.7952 -1.7952 -1.7164 -1.7164 2.1894 2.1894 2.6165 2.6165 3.2287 3.2287 3.4452 3.4452 3.6600 3.6600 3.7138 3.7138 3.7459 3.7459 3.8222 3.8222 3.9175 3.9175 3.9564 3.9564 4.2761 4.2761 4.8308 4.8308 5.4675 5.4675 5.6016 5.6016 5.7520 5.7520 5.9808 5.9808 6.0750 6.0750 6.1416 6.1416 6.4433 6.4433 6.6439 6.6439 6.8322 6.8322 6.9964 6.9964 8.9806 8.9806 9.1320 9.1320 9.3254 9.3254 9.5152 9.5152 9.6979 9.6979 9.8992 9.8992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0917 0.1935 ( 28349 PWs) bands (ev): -84.8961 -84.8961 -84.8957 -84.8957 -50.5960 -50.5960 -50.5934 -50.5934 -48.9277 -48.9277 -48.9227 -48.9227 -48.7790 -48.7790 -48.7782 -48.7782 -14.6945 -14.6945 -14.6452 -14.6452 -14.5700 -14.5700 -14.5621 -14.5621 -6.3654 -6.3654 -5.9566 -5.9566 -5.8939 -5.8939 -5.8730 -5.8730 -3.5909 -3.5909 -3.5721 -3.5721 -3.4229 -3.4229 -3.2401 -3.2401 -2.3347 -2.3347 -2.3111 -2.3111 -2.1560 -2.1560 -1.9960 -1.9960 -1.9370 -1.9370 -1.8877 -1.8877 -1.7964 -1.7964 -1.6988 -1.6988 2.2146 2.2146 2.6398 2.6398 3.2621 3.2621 3.5248 3.5248 3.7054 3.7054 3.7334 3.7334 3.8053 3.8053 3.8497 3.8497 3.9393 3.9393 4.0879 4.0879 4.2456 4.2456 4.8863 4.8863 5.4993 5.4993 5.6112 5.6112 5.6895 5.6895 5.9917 5.9917 6.0655 6.0655 6.1141 6.1141 6.4842 6.4842 6.7056 6.7056 6.8461 6.8461 7.0346 7.0346 8.7347 8.7347 9.0691 9.0691 9.1332 9.1332 9.4776 9.4776 9.5300 9.5300 9.6307 9.6307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9888 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0917 0.5454 ( 28334 PWs) bands (ev): -84.8960 -84.8960 -84.8958 -84.8958 -50.5957 -50.5957 -50.5936 -50.5936 -48.9272 -48.9272 -48.9231 -48.9231 -48.7789 -48.7789 -48.7783 -48.7783 -14.6686 -14.6686 -14.6509 -14.6509 -14.5766 -14.5766 -14.5745 -14.5745 -6.3782 -6.3782 -6.0120 -6.0120 -5.9318 -5.9318 -5.8806 -5.8806 -3.5534 -3.5534 -3.5266 -3.5266 -3.3587 -3.3587 -3.2805 -3.2805 -2.2803 -2.2803 -2.2486 -2.2486 -2.0686 -2.0686 -2.0245 -2.0245 -1.9512 -1.9512 -1.8451 -1.8451 -1.7657 -1.7657 -1.7146 -1.7146 2.2389 2.2389 2.5151 2.5151 3.3005 3.3005 3.4165 3.4165 3.6594 3.6594 3.7163 3.7163 3.7646 3.7646 3.8061 3.8061 3.8668 3.8668 3.9314 3.9314 4.2383 4.2383 4.6689 4.6689 5.4731 5.4731 5.5860 5.5860 5.8782 5.8782 6.0442 6.0442 6.1162 6.1162 6.2198 6.2198 6.4253 6.4253 6.6775 6.6775 6.8133 6.8133 6.8753 6.8753 8.9606 8.9606 9.1533 9.1533 9.3962 9.3962 9.4881 9.4881 9.6401 9.6401 9.7748 9.7748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0917 0.8973 ( 28323 PWs) bands (ev): -84.8959 -84.8959 -84.8957 -84.8957 -50.5951 -50.5951 -50.5942 -50.5942 -48.9260 -48.9260 -48.9243 -48.9243 -48.7787 -48.7787 -48.7785 -48.7785 -14.6387 -14.6387 -14.6279 -14.6279 -14.6066 -14.6066 -14.5964 -14.5964 -6.2982 -6.2982 -6.1435 -6.1435 -5.9399 -5.9399 -5.9161 -5.9161 -3.4956 -3.4956 -3.4462 -3.4462 -3.3881 -3.3881 -3.3342 -3.3342 -2.2140 -2.2140 -2.1539 -2.1539 -2.1166 -2.1166 -2.0085 -2.0085 -1.9045 -1.9045 -1.8391 -1.8391 -1.7838 -1.7838 -1.7537 -1.7537 2.4502 2.4502 2.4980 2.4980 3.3483 3.3483 3.4281 3.4281 3.5225 3.5225 3.5870 3.5870 3.7760 3.7760 3.8198 3.8198 3.9135 3.9135 3.9429 3.9429 4.1915 4.1915 4.3681 4.3681 5.4970 5.4970 5.5373 5.5373 6.1471 6.1471 6.2393 6.2393 6.2827 6.2827 6.3140 6.3140 6.4490 6.4490 6.6068 6.6068 6.6239 6.6239 6.7185 6.7185 8.7747 8.7747 9.1626 9.1626 9.2919 9.2919 9.4381 9.4381 9.5529 9.5529 9.7973 9.7974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0106 0.0106 0.0030 0.0030 0.0000 0.0000 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 = 0.2500-0.0917-0.5103 ( 28345 PWs) bands (ev): -84.8960 -84.8960 -84.8958 -84.8958 -50.5950 -50.5950 -50.5943 -50.5943 -48.9259 -48.9259 -48.9244 -48.9244 -48.7788 -48.7788 -48.7785 -48.7785 -14.6522 -14.6522 -14.6152 -14.6152 -14.6056 -14.6056 -14.5971 -14.5971 -6.2420 -6.2420 -6.1521 -6.1521 -5.9285 -5.9285 -5.9119 -5.9119 -3.5091 -3.5091 -3.4841 -3.4841 -3.4357 -3.4357 -3.3387 -3.3387 -2.3175 -2.3175 -2.1761 -2.1761 -2.1105 -2.1105 -2.0155 -2.0155 -1.9195 -1.9195 -1.8499 -1.8499 -1.7662 -1.7662 -1.7305 -1.7305 2.5609 2.5609 2.5994 2.5994 3.3583 3.3583 3.4114 3.4114 3.5693 3.5693 3.6140 3.6140 3.8100 3.8100 3.8564 3.8564 3.9899 3.9899 4.1389 4.1389 4.1834 4.1834 4.3147 4.3147 5.5144 5.5144 5.5215 5.5215 6.1284 6.1284 6.2387 6.2387 6.2946 6.2946 6.3594 6.3594 6.4682 6.4682 6.6338 6.6338 6.7087 6.7087 6.7548 6.7548 8.7004 8.7004 9.0552 9.0552 9.1821 9.1821 9.2608 9.2608 9.5976 9.5976 9.7317 9.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0917-0.1584 ( 28335 PWs) bands (ev): -84.8960 -84.8960 -84.8958 -84.8958 -50.5957 -50.5957 -50.5936 -50.5936 -48.9272 -48.9272 -48.9231 -48.9231 -48.7789 -48.7789 -48.7783 -48.7783 -14.6890 -14.6890 -14.6304 -14.6304 -14.5791 -14.5791 -14.5730 -14.5730 -6.3052 -6.3052 -6.0163 -6.0163 -5.9097 -5.9097 -5.8818 -5.8818 -3.5534 -3.5534 -3.5410 -3.5410 -3.4846 -3.4846 -3.2652 -3.2652 -2.3648 -2.3648 -2.2674 -2.2674 -2.1169 -2.1169 -2.0400 -2.0400 -1.9763 -1.9763 -1.8540 -1.8540 -1.8088 -1.8088 -1.6874 -1.6874 2.4006 2.4006 2.6272 2.6272 3.3613 3.3613 3.5528 3.5528 3.6967 3.6967 3.7320 3.7320 3.7924 3.7924 3.8207 3.8207 3.9959 3.9959 4.0287 4.0287 4.3604 4.3604 4.6759 4.6759 5.5287 5.5287 5.5630 5.5630 5.8712 5.8712 6.0756 6.0756 6.1200 6.1200 6.2417 6.2417 6.4766 6.4766 6.7741 6.7741 6.8375 6.8375 6.8765 6.8765 8.6297 8.6297 8.8674 8.8674 9.0684 9.0684 9.3207 9.3207 9.4198 9.4198 9.8991 9.8991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9936 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1746 0.4399 ( 28341 PWs) bands (ev): -84.8960 -84.8960 -84.8958 -84.8958 -50.5956 -50.5956 -50.5938 -50.5938 -48.9269 -48.9269 -48.9234 -48.9234 -48.7789 -48.7789 -48.7784 -48.7784 -14.6715 -14.6715 -14.6371 -14.6371 -14.5827 -14.5827 -14.5795 -14.5795 -6.3422 -6.3422 -6.0377 -6.0377 -5.9164 -5.9164 -5.8913 -5.8913 -3.5440 -3.5440 -3.5197 -3.5197 -3.4129 -3.4129 -3.2796 -3.2796 -2.2976 -2.2976 -2.2358 -2.2358 -2.0794 -2.0794 -2.0244 -2.0244 -1.9904 -1.9904 -1.8423 -1.8423 -1.7869 -1.7869 -1.7116 -1.7116 2.3623 2.3623 2.5701 2.5701 3.3420 3.3420 3.4770 3.4770 3.6288 3.6288 3.7156 3.7156 3.7615 3.7615 3.8064 3.8064 3.9058 3.9058 4.0413 4.0413 4.2120 4.2120 4.6187 4.6187 5.4966 5.4966 5.5623 5.5623 5.9512 5.9512 6.1021 6.1021 6.1388 6.1388 6.2836 6.2836 6.4114 6.4114 6.6910 6.6910 6.7876 6.7876 6.8402 6.8402 8.9004 8.9004 8.9969 8.9969 9.1883 9.1883 9.2778 9.2778 9.5121 9.5121 9.9427 9.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1746 0.7918 ( 28333 PWs) bands (ev): -84.8959 -84.8959 -84.8959 -84.8959 -50.5949 -50.5949 -50.5944 -50.5944 -48.9256 -48.9256 -48.9248 -48.9248 -48.7787 -48.7787 -48.7786 -48.7786 -14.6298 -14.6298 -14.6210 -14.6210 -14.6125 -14.6125 -14.6058 -14.6058 -6.2648 -6.2648 -6.1939 -6.1939 -5.9431 -5.9431 -5.9313 -5.9313 -3.4533 -3.4533 -3.4171 -3.4171 -3.3987 -3.3987 -3.3557 -3.3557 -2.1556 -2.1556 -2.1306 -2.1306 -2.0929 -2.0929 -2.0598 -2.0598 -1.8658 -1.8658 -1.8299 -1.8299 -1.8002 -1.8002 -1.7825 -1.7825 2.4603 2.4603 2.4763 2.4763 3.3513 3.3513 3.3934 3.3934 3.5036 3.5036 3.5554 3.5554 3.7695 3.7695 3.8004 3.8004 3.9776 3.9776 4.0444 4.0444 4.0605 4.0605 4.2126 4.2126 5.5068 5.5068 5.5283 5.5283 6.1885 6.1885 6.2681 6.2681 6.2863 6.2863 6.3176 6.3176 6.4758 6.4758 6.5593 6.5593 6.6033 6.6033 6.6700 6.6700 8.9706 8.9706 9.0704 9.0704 9.4250 9.4250 9.5389 9.5389 9.5872 9.5872 9.7723 9.7724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.2613 0.2613 0.0137 0.0137 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1746 1.1437 ( 28345 PWs) bands (ev): -84.8959 -84.8959 -84.8959 -84.8959 -50.5953 -50.5953 -50.5941 -50.5941 -48.9263 -48.9263 -48.9240 -48.9240 -48.7788 -48.7788 -48.7785 -48.7785 -14.6509 -14.6509 -14.6311 -14.6311 -14.5967 -14.5967 -14.5911 -14.5911 -6.3147 -6.3147 -6.1128 -6.1128 -5.9380 -5.9380 -5.9111 -5.9111 -3.5039 -3.5039 -3.4587 -3.4587 -3.4016 -3.4016 -3.3143 -3.3143 -2.2340 -2.2340 -2.1738 -2.1738 -2.0863 -2.0863 -2.0163 -2.0163 -1.9421 -1.9421 -1.8471 -1.8471 -1.7714 -1.7714 -1.7380 -1.7380 2.4168 2.4168 2.4993 2.4993 3.3469 3.3469 3.4263 3.4263 3.5652 3.5652 3.6423 3.6423 3.7537 3.7537 3.8317 3.8317 3.9381 3.9381 3.9716 3.9716 4.1241 4.1241 4.4065 4.4065 5.4936 5.4936 5.5475 5.5475 6.0801 6.0801 6.1934 6.1934 6.2335 6.2335 6.3384 6.3384 6.4023 6.4023 6.6337 6.6337 6.6714 6.6714 6.7732 6.7732 8.9120 8.9120 9.0594 9.0594 9.2763 9.2763 9.3780 9.3780 9.6152 9.6152 9.9190 9.9191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1746-0.2639 ( 28350 PWs) bands (ev): -84.8961 -84.8961 -84.8958 -84.8958 -50.5958 -50.5958 -50.5936 -50.5936 -48.9274 -48.9274 -48.9230 -48.9230 -48.7790 -48.7790 -48.7783 -48.7783 -14.6878 -14.6878 -14.6399 -14.6399 -14.5751 -14.5751 -14.5689 -14.5689 -6.3535 -6.3535 -5.9804 -5.9804 -5.8908 -5.8908 -5.8762 -5.8762 -3.5817 -3.5817 -3.5595 -3.5595 -3.4299 -3.4299 -3.2530 -3.2530 -2.3427 -2.3427 -2.2896 -2.2896 -2.0899 -2.0899 -2.0430 -2.0430 -1.9905 -1.9905 -1.8677 -1.8677 -1.8033 -1.8033 -1.7085 -1.7085 2.3152 2.3152 2.6444 2.6444 3.3335 3.3335 3.5268 3.5268 3.6609 3.6609 3.7278 3.7278 3.7777 3.7777 3.8466 3.8466 3.8852 3.8852 4.1319 4.1319 4.3174 4.3174 4.8228 4.8228 5.5100 5.5100 5.5817 5.5817 5.8101 5.8101 6.0290 6.0290 6.0768 6.0768 6.1903 6.1903 6.4447 6.4447 6.7253 6.7253 6.8459 6.8459 6.9116 6.9116 8.7833 8.7833 8.9106 8.9106 8.9803 8.9803 9.3380 9.3380 9.4901 9.4901 9.9751 9.9754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1746 0.0880 ( 28347 PWs) bands (ev): -84.8961 -84.8961 -84.8958 -84.8958 -50.5960 -50.5960 -50.5934 -50.5934 -48.9277 -48.9277 -48.9227 -48.9227 -48.7790 -48.7790 -48.7782 -48.7782 -14.6968 -14.6968 -14.6410 -14.6410 -14.5722 -14.5722 -14.5623 -14.5623 -6.3568 -6.3568 -5.9484 -5.9484 -5.8779 -5.8779 -5.8653 -5.8653 -3.6151 -3.6151 -3.5682 -3.5682 -3.4410 -3.4410 -3.2371 -3.2371 -2.3675 -2.3675 -2.3190 -2.3190 -2.1151 -2.1151 -2.0177 -2.0177 -1.9850 -1.9850 -1.9185 -1.9185 -1.8004 -1.8004 -1.7170 -1.7170 2.2871 2.2871 2.6653 2.6653 3.3560 3.3560 3.5246 3.5246 3.6937 3.6937 3.7304 3.7304 3.7870 3.7870 3.8513 3.8513 3.9255 3.9255 4.1769 4.1769 4.3996 4.3996 4.9683 4.9683 5.5226 5.5226 5.6049 5.6049 5.6956 5.6956 5.9873 5.9873 6.0522 6.0522 6.1252 6.1252 6.4627 6.4627 6.7564 6.7564 6.8288 6.8288 6.9936 6.9936 8.6395 8.6395 8.6517 8.6517 8.8898 8.8898 9.5257 9.5257 9.6026 9.6026 9.9604 9.9604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6243-0.2993 ( 28345 PWs) bands (ev): -84.8960 -84.8960 -84.8958 -84.8958 -50.5947 -50.5947 -50.5947 -50.5947 -48.9252 -48.9252 -48.9252 -48.9252 -48.7787 -48.7787 -48.7786 -48.7786 -14.6287 -14.6287 -14.6234 -14.6234 -14.6111 -14.6111 -14.6064 -14.6064 -6.2282 -6.2282 -6.2004 -6.2004 -5.9337 -5.9337 -5.9220 -5.9220 -3.4955 -3.4955 -3.4482 -3.4482 -3.3980 -3.3980 -3.3633 -3.3633 -2.2578 -2.2578 -2.1727 -2.1727 -2.0833 -2.0833 -2.0247 -2.0247 -1.8789 -1.8789 -1.8335 -1.8335 -1.7863 -1.7863 -1.7629 -1.7629 2.5350 2.5350 2.5615 2.5615 3.3554 3.3554 3.3837 3.3837 3.5261 3.5261 3.5754 3.5754 3.8166 3.8166 3.8414 3.8414 3.9711 3.9711 4.0300 4.0300 4.1970 4.1970 4.2568 4.2568 5.5112 5.5112 5.5179 5.5179 6.2268 6.2268 6.2564 6.2564 6.3110 6.3110 6.3382 6.3382 6.5344 6.5344 6.5559 6.5559 6.6412 6.6412 6.6678 6.6678 8.7247 8.7247 9.1436 9.1436 9.3137 9.3137 9.3597 9.3597 9.5578 9.5578 9.6469 9.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6875 0.6875 0.3115 0.3115 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6243 0.0526 ( 28349 PWs) bands (ev): -84.8960 -84.8960 -84.8958 -84.8958 -50.5954 -50.5954 -50.5939 -50.5939 -48.9266 -48.9266 -48.9237 -48.9237 -48.7789 -48.7789 -48.7784 -48.7784 -14.6559 -14.6559 -14.6402 -14.6402 -14.5881 -14.5881 -14.5856 -14.5856 -6.3435 -6.3435 -6.0810 -6.0810 -5.9404 -5.9404 -5.9022 -5.9022 -3.5159 -3.5159 -3.4820 -3.4820 -3.3729 -3.3729 -3.3025 -3.3025 -2.2404 -2.2404 -2.1955 -2.1955 -2.0582 -2.0582 -2.0156 -2.0156 -1.9652 -1.9652 -1.8453 -1.8453 -1.7576 -1.7576 -1.7282 -1.7282 2.3330 2.3330 2.4650 2.4650 3.3346 3.3346 3.4107 3.4107 3.6056 3.6056 3.6925 3.6925 3.7408 3.7408 3.8214 3.8214 3.8680 3.8680 3.9295 3.9295 4.1810 4.1810 4.4886 4.4886 5.4840 5.4840 5.5639 5.5639 6.0129 6.0129 6.1311 6.1311 6.1931 6.1931 6.3166 6.3166 6.3933 6.3933 6.6550 6.6550 6.7231 6.7231 6.7987 6.7987 8.9532 8.9532 9.0527 9.0527 9.2875 9.2875 9.5715 9.5715 9.6673 9.6673 9.8542 9.8542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6243 0.4045 ( 28356 PWs) bands (ev): -84.8961 -84.8961 -84.8958 -84.8958 -50.5959 -50.5959 -50.5935 -50.5935 -48.9276 -48.9276 -48.9228 -48.9228 -48.7790 -48.7790 -48.7783 -48.7783 -14.6759 -14.6759 -14.6582 -14.6582 -14.5704 -14.5704 -14.5670 -14.5670 -6.4043 -6.4043 -5.9559 -5.9559 -5.9120 -5.9120 -5.8584 -5.8584 -3.5916 -3.5916 -3.5664 -3.5664 -3.3411 -3.3411 -3.2690 -3.2690 -2.3299 -2.3299 -2.2852 -2.2852 -2.0671 -2.0671 -2.0314 -2.0314 -1.9584 -1.9584 -1.8279 -1.8279 -1.7923 -1.7923 -1.7394 -1.7394 2.1996 2.1996 2.6345 2.6345 3.2101 3.2101 3.4913 3.4913 3.6127 3.6127 3.6937 3.6937 3.7180 3.7180 3.8094 3.8094 3.9241 3.9241 3.9753 3.9753 4.3783 4.3783 4.8847 4.8847 5.4693 5.4693 5.6006 5.6006 5.7525 5.7525 5.9795 5.9795 6.0599 6.0599 6.1439 6.1439 6.4337 6.4337 6.6704 6.6704 6.7978 6.7978 6.9894 6.9894 8.7469 8.7469 8.8613 8.8613 9.4917 9.4917 9.6120 9.6120 9.7798 9.7798 10.0470 10.0470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6243-1.0031 ( 28331 PWs) bands (ev): -84.8960 -84.8960 -84.8958 -84.8958 -50.5959 -50.5959 -50.5934 -50.5934 -48.9276 -48.9276 -48.9228 -48.9228 -48.7790 -48.7790 -48.7783 -48.7783 -14.6864 -14.6864 -14.6473 -14.6473 -14.5724 -14.5724 -14.5659 -14.5659 -6.3852 -6.3852 -5.9506 -5.9506 -5.8788 -5.8788 -5.8605 -5.8605 -3.6124 -3.6124 -3.5723 -3.5723 -3.3931 -3.3931 -3.2476 -3.2476 -2.3587 -2.3587 -2.2993 -2.2993 -2.0713 -2.0713 -2.0309 -2.0309 -2.0068 -2.0068 -1.8794 -1.8794 -1.8029 -1.8029 -1.7331 -1.7331 2.2615 2.2615 2.6883 2.6883 3.2945 3.2945 3.5198 3.5198 3.6364 3.6364 3.7009 3.7009 3.7339 3.7339 3.7982 3.7982 3.9120 3.9120 4.1670 4.1670 4.4401 4.4401 4.9723 4.9723 5.5028 5.5028 5.5958 5.5958 5.7496 5.7496 5.9834 5.9834 6.0469 6.0469 6.1516 6.1516 6.4293 6.4293 6.7182 6.7182 6.8119 6.8119 6.9595 6.9595 8.5378 8.5378 8.7165 8.7165 9.2156 9.2156 9.4823 9.4823 9.6697 9.6697 9.9230 9.9230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6243-0.6512 ( 28319 PWs) bands (ev): -84.8958 -84.8958 -84.8958 -84.8958 -50.5954 -50.5954 -50.5939 -50.5939 -48.9266 -48.9266 -48.9237 -48.9237 -48.7788 -48.7788 -48.7784 -48.7784 -14.6649 -14.6649 -14.6307 -14.6307 -14.5914 -14.5914 -14.5839 -14.5839 -6.3230 -6.3230 -6.0500 -6.0500 -5.8999 -5.8999 -5.8924 -5.8924 -3.5569 -3.5569 -3.5197 -3.5197 -3.4335 -3.4335 -3.2946 -3.2946 -2.3130 -2.3130 -2.2142 -2.2142 -2.1573 -2.1573 -2.0322 -2.0322 -1.9477 -1.9477 -1.8360 -1.8360 -1.8109 -1.8109 -1.7130 -1.7130 2.4476 2.4476 2.6878 2.6878 3.3799 3.3799 3.4349 3.4349 3.6055 3.6055 3.6593 3.6593 3.7530 3.7530 3.8276 3.8276 3.8910 3.8910 4.1354 4.1354 4.3164 4.3164 4.6451 4.6451 5.5142 5.5142 5.5329 5.5329 6.0452 6.0452 6.1537 6.1537 6.1944 6.1944 6.3476 6.3476 6.3956 6.3956 6.6999 6.6999 6.7455 6.7455 6.8212 6.8212 8.7339 8.7339 8.9192 8.9192 8.9669 8.9669 9.4006 9.4006 9.5443 9.5443 9.6467 9.6468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3580-0.0529 ( 28354 PWs) bands (ev): -84.8960 -84.8960 -84.8959 -84.8959 -50.5956 -50.5956 -50.5938 -50.5938 -48.9270 -48.9270 -48.9234 -48.9234 -48.7789 -48.7789 -48.7784 -48.7784 -14.6766 -14.6766 -14.6325 -14.6325 -14.5823 -14.5823 -14.5793 -14.5793 -6.3182 -6.3182 -6.0529 -6.0529 -5.9107 -5.9107 -5.9076 -5.9076 -3.5377 -3.5377 -3.5089 -3.5089 -3.4429 -3.4429 -3.2783 -3.2783 -2.3258 -2.3258 -2.2243 -2.2243 -2.0735 -2.0735 -2.0297 -2.0297 -1.9916 -1.9916 -1.8371 -1.8371 -1.7738 -1.7738 -1.6954 -1.6954 2.3570 2.3570 2.5487 2.5487 3.3407 3.3407 3.4735 3.4735 3.6555 3.6555 3.7274 3.7274 3.7701 3.7701 3.8506 3.8506 3.9094 3.9094 4.0838 4.0838 4.1711 4.1711 4.5670 4.5670 5.5066 5.5066 5.5616 5.5616 5.9392 5.9392 6.1096 6.1096 6.1427 6.1427 6.2830 6.2830 6.4463 6.4463 6.7536 6.7536 6.7770 6.7770 6.8362 6.8362 8.7864 8.7864 9.0587 9.0587 9.1591 9.1591 9.4056 9.4056 9.4719 9.4719 9.9517 9.9537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3580 0.2990 ( 28343 PWs) bands (ev): -84.8960 -84.8960 -84.8958 -84.8958 -50.5960 -50.5960 -50.5934 -50.5934 -48.9276 -48.9276 -48.9227 -48.9227 -48.7790 -48.7790 -48.7783 -48.7783 -14.6798 -14.6798 -14.6586 -14.6586 -14.5673 -14.5673 -14.5656 -14.5656 -6.4020 -6.4020 -5.9540 -5.9540 -5.9155 -5.9155 -5.8625 -5.8625 -3.5843 -3.5843 -3.5719 -3.5719 -3.3498 -3.3498 -3.2648 -3.2648 -2.3174 -2.3174 -2.2941 -2.2941 -2.1156 -2.1156 -2.0108 -2.0108 -1.9196 -1.9196 -1.8398 -1.8398 -1.7881 -1.7881 -1.7077 -1.7077 2.1462 2.1462 2.6441 2.6441 3.1761 3.1761 3.4469 3.4469 3.6548 3.6548 3.7151 3.7151 3.7323 3.7323 3.8113 3.8113 3.9394 3.9394 3.9555 3.9555 4.3167 4.3167 4.8754 4.8754 5.4687 5.4687 5.6098 5.6098 5.7095 5.7095 5.9858 5.9858 6.0526 6.0526 6.1209 6.1209 6.4559 6.4559 6.7233 6.7233 6.7548 6.7548 7.0398 7.0398 8.9654 8.9654 9.2663 9.2663 9.3635 9.3635 9.4721 9.4721 9.6992 9.6992 9.7442 9.7442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3580 0.6509 ( 28381 PWs) bands (ev): -84.8963 -84.8963 -84.8958 -84.8958 -50.5958 -50.5958 -50.5936 -50.5936 -48.9274 -48.9274 -48.9230 -48.9230 -48.7791 -48.7791 -48.7783 -48.7783 -14.6693 -14.6693 -14.6583 -14.6583 -14.5727 -14.5727 -14.5709 -14.5709 -6.4010 -6.4010 -5.9732 -5.9732 -5.9151 -5.9151 -5.8634 -5.8634 -3.5807 -3.5807 -3.5597 -3.5597 -3.3314 -3.3314 -3.2803 -3.2803 -2.3195 -2.3195 -2.2706 -2.2706 -2.0717 -2.0717 -2.0305 -2.0305 -1.9523 -1.9523 -1.8265 -1.8265 -1.7748 -1.7748 -1.7496 -1.7496 2.2218 2.2218 2.5906 2.5906 3.2423 3.2423 3.4947 3.4947 3.5984 3.5984 3.6760 3.6760 3.7186 3.7186 3.8022 3.8022 3.8924 3.8924 3.9622 3.9622 4.4086 4.4086 4.8334 4.8334 5.4702 5.4702 5.5902 5.5902 5.8172 5.8172 6.0079 6.0079 6.0700 6.0700 6.1807 6.1807 6.4212 6.4212 6.7091 6.7091 6.7653 6.7653 6.9327 6.9327 8.7265 8.7265 8.7906 8.7906 9.4630 9.4630 9.5296 9.5296 9.8773 9.8773 9.9653 9.9653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3580-0.7567 ( 28322 PWs) bands (ev): -84.8959 -84.8959 -84.8957 -84.8957 -50.5953 -50.5953 -50.5940 -50.5940 -48.9263 -48.9263 -48.9240 -48.9240 -48.7787 -48.7787 -48.7785 -48.7785 -14.6523 -14.6523 -14.6293 -14.6293 -14.6006 -14.6006 -14.5884 -14.5884 -6.3158 -6.3158 -6.0814 -6.0814 -5.9170 -5.9170 -5.8958 -5.8958 -3.5509 -3.5509 -3.4896 -3.4896 -3.4156 -3.4156 -3.3111 -3.3111 -2.2959 -2.2959 -2.1930 -2.1930 -2.1406 -2.1406 -2.0291 -2.0291 -1.9145 -1.9145 -1.8398 -1.8398 -1.7921 -1.7921 -1.7289 -1.7289 2.4611 2.4611 2.6389 2.6389 3.3642 3.3642 3.4451 3.4451 3.5485 3.5485 3.6280 3.6280 3.7713 3.7713 3.8262 3.8262 3.8915 3.8915 4.0555 4.0555 4.3094 4.3094 4.5661 4.5661 5.5047 5.5047 5.5291 5.5291 6.1157 6.1157 6.2180 6.2180 6.2329 6.2329 6.3290 6.3290 6.4389 6.4389 6.6725 6.6725 6.6870 6.6870 6.7696 6.7696 8.6572 8.6572 9.0082 9.0082 9.0193 9.0193 9.4575 9.4575 9.6137 9.6137 9.6313 9.6313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3580-0.4048 ( 28339 PWs) bands (ev): -84.8960 -84.8960 -84.8958 -84.8958 -50.5948 -50.5948 -50.5945 -50.5945 -48.9255 -48.9255 -48.9248 -48.9248 -48.7787 -48.7787 -48.7785 -48.7785 -14.6444 -14.6444 -14.6146 -14.6146 -14.6074 -14.6074 -14.6039 -14.6039 -6.1962 -6.1962 -6.1906 -6.1906 -5.9335 -5.9335 -5.9058 -5.9058 -3.5337 -3.5337 -3.4809 -3.4809 -3.4149 -3.4149 -3.3656 -3.3656 -2.3434 -2.3434 -2.1826 -2.1826 -2.1005 -2.1005 -2.0209 -2.0209 -1.8955 -1.8955 -1.8482 -1.8482 -1.7544 -1.7544 -1.7469 -1.7469 2.5899 2.5899 2.6565 2.6565 3.3585 3.3585 3.3932 3.3932 3.5307 3.5307 3.6121 3.6121 3.7958 3.7958 3.8857 3.8857 4.0224 4.0224 4.1726 4.1726 4.2328 4.2328 4.2878 4.2878 5.5105 5.5105 5.5168 5.5168 6.1714 6.1714 6.2766 6.2766 6.3327 6.3327 6.3529 6.3529 6.5220 6.5220 6.6213 6.6213 6.6948 6.6948 6.7337 6.7337 8.6471 8.6471 9.0649 9.0649 9.1067 9.1067 9.1543 9.1543 9.6388 9.6388 9.7548 9.7549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8455 0.8455 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 0.0000 0.0000 k =-0.5000 0.1835-0.3869 ( 28368 PWs) bands (ev): -84.8962 -84.8962 -84.8959 -84.8959 -50.5960 -50.5960 -50.5934 -50.5934 -48.9277 -48.9277 -48.9227 -48.9227 -48.7790 -48.7790 -48.7783 -48.7783 -14.6760 -14.6760 -14.6636 -14.6636 -14.5663 -14.5663 -14.5655 -14.5655 -6.4090 -6.4090 -5.9429 -5.9429 -5.9241 -5.9241 -5.8552 -5.8552 -3.5835 -3.5835 -3.5764 -3.5764 -3.3353 -3.3353 -3.2709 -3.2709 -2.3086 -2.3086 -2.3066 -2.3066 -2.0839 -2.0839 -2.0243 -2.0243 -1.9313 -1.9313 -1.8243 -1.8243 -1.8084 -1.8084 -1.7179 -1.7179 2.1524 2.1524 2.6692 2.6692 3.1676 3.1676 3.4347 3.4347 3.6507 3.6507 3.7228 3.7228 3.7243 3.7243 3.8246 3.8246 3.9080 3.9080 3.9622 3.9622 4.2945 4.2945 4.8882 4.8882 5.4610 5.4610 5.6122 5.6122 5.6905 5.6905 5.9597 5.9597 6.0632 6.0632 6.1125 6.1125 6.4499 6.4499 6.6260 6.6260 6.8244 6.8244 7.0534 7.0534 9.0698 9.0698 9.1849 9.1849 9.3243 9.3243 9.5506 9.5506 9.8694 9.8694 9.8716 9.8716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1835-0.0351 ( 28355 PWs) bands (ev): -84.8961 -84.8961 -84.8958 -84.8958 -50.5957 -50.5957 -50.5937 -50.5937 -48.9272 -48.9272 -48.9232 -48.9232 -48.7790 -48.7790 -48.7783 -48.7783 -14.6752 -14.6752 -14.6441 -14.6441 -14.5774 -14.5774 -14.5743 -14.5743 -6.3653 -6.3653 -6.0081 -6.0081 -5.9176 -5.9176 -5.8807 -5.8807 -3.5576 -3.5576 -3.5361 -3.5361 -3.3914 -3.3914 -3.2697 -3.2697 -2.2990 -2.2990 -2.2593 -2.2593 -2.0654 -2.0654 -2.0312 -2.0312 -1.9838 -1.9838 -1.8435 -1.8435 -1.7869 -1.7869 -1.7132 -1.7132 2.2930 2.2930 2.5661 2.5661 3.3137 3.3137 3.4716 3.4716 3.6502 3.6502 3.7166 3.7166 3.7730 3.7730 3.8177 3.8177 3.8766 3.8766 4.0154 4.0154 4.2329 4.2329 4.6967 4.6967 5.4858 5.4858 5.5787 5.5787 5.8797 5.8797 6.0506 6.0506 6.1097 6.1097 6.2265 6.2265 6.4248 6.4248 6.6802 6.6802 6.8336 6.8336 6.8674 6.8674 8.9174 8.9174 9.0384 9.0384 9.2108 9.2108 9.3714 9.3714 9.5358 9.5358 9.9916 9.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1835 0.3168 ( 28315 PWs) bands (ev): -84.8959 -84.8959 -84.8957 -84.8957 -50.5950 -50.5950 -50.5943 -50.5943 -48.9259 -48.9259 -48.9244 -48.9244 -48.7787 -48.7787 -48.7785 -48.7785 -14.6500 -14.6500 -14.6170 -14.6170 -14.6085 -14.6085 -14.5948 -14.5948 -6.2569 -6.2569 -6.1338 -6.1338 -5.9185 -5.9185 -5.9124 -5.9124 -3.5207 -3.5207 -3.4841 -3.4841 -3.4392 -3.4392 -3.3381 -3.3381 -2.2934 -2.2934 -2.2173 -2.2173 -2.1118 -2.1118 -2.0281 -2.0281 -1.9062 -1.9062 -1.8438 -1.8438 -1.7820 -1.7820 -1.7311 -1.7311 2.5696 2.5696 2.6410 2.6410 3.3716 3.3716 3.4089 3.4089 3.5701 3.5701 3.6082 3.6082 3.8015 3.8015 3.8453 3.8453 4.0443 4.0443 4.0847 4.0847 4.1749 4.1749 4.3831 4.3831 5.5135 5.5135 5.5200 5.5200 6.1474 6.1474 6.2487 6.2487 6.2951 6.2951 6.3410 6.3410 6.4803 6.4803 6.6265 6.6265 6.7048 6.7048 6.7515 6.7515 8.8883 8.8883 8.9308 8.9308 9.1125 9.1125 9.3681 9.3681 9.4295 9.4295 9.6213 9.6213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 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 0.0000 0.0000 k =-0.5000 0.4498-0.1405 ( 28340 PWs) bands (ev): -84.8960 -84.8960 -84.8958 -84.8958 -50.5956 -50.5956 -50.5938 -50.5938 -48.9269 -48.9269 -48.9234 -48.9234 -48.7789 -48.7789 -48.7784 -48.7784 -14.6597 -14.6597 -14.6489 -14.6489 -14.5820 -14.5820 -14.5796 -14.5796 -6.3676 -6.3676 -6.0422 -6.0422 -5.9381 -5.9381 -5.8890 -5.8890 -3.5367 -3.5367 -3.5068 -3.5068 -3.3531 -3.3531 -3.2948 -3.2948 -2.2561 -2.2561 -2.2253 -2.2253 -2.0620 -2.0620 -2.0186 -2.0186 -1.9548 -1.9548 -1.8492 -1.8492 -1.7567 -1.7567 -1.7251 -1.7251 2.2817 2.2817 2.4788 2.4788 3.3214 3.3214 3.4136 3.4136 3.6318 3.6318 3.7120 3.7120 3.7594 3.7594 3.7861 3.7861 3.8548 3.8548 3.9135 3.9135 4.2328 4.2328 4.5881 4.5881 5.4752 5.4752 5.5764 5.5764 5.9479 5.9479 6.0817 6.0817 6.1516 6.1516 6.2686 6.2686 6.4049 6.4049 6.6664 6.6664 6.7853 6.7853 6.8191 6.8191 8.9387 8.9387 9.0770 9.0770 9.3544 9.3544 9.5147 9.5147 9.6283 9.6283 9.8956 9.8956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4498 0.2113 ( 28353 PWs) bands (ev): -84.8960 -84.8960 -84.8959 -84.8959 -50.5949 -50.5949 -50.5945 -50.5945 -48.9256 -48.9256 -48.9248 -48.9248 -48.7787 -48.7787 -48.7786 -48.7786 -14.6372 -14.6372 -14.6143 -14.6143 -14.6129 -14.6129 -14.6051 -14.6051 -6.2406 -6.2406 -6.1956 -6.1956 -5.9335 -5.9335 -5.9275 -5.9275 -3.4796 -3.4796 -3.4438 -3.4438 -3.4086 -3.4086 -3.3501 -3.3501 -2.2477 -2.2477 -2.1455 -2.1455 -2.0843 -2.0843 -2.0325 -2.0325 -1.8899 -1.8899 -1.8365 -1.8365 -1.7739 -1.7739 -1.7662 -1.7662 2.5041 2.5041 2.5282 2.5282 3.3488 3.3488 3.3894 3.3894 3.5247 3.5247 3.5828 3.5828 3.7996 3.7996 3.8435 3.8435 3.9660 3.9660 4.0166 4.0166 4.1738 4.1738 4.2434 4.2434 5.5119 5.5119 5.5213 5.5213 6.1824 6.1824 6.2776 6.2776 6.3023 6.3023 6.3175 6.3175 6.4878 6.4878 6.5798 6.5798 6.6465 6.6465 6.6817 6.6817 8.7515 8.7515 9.1027 9.1027 9.3662 9.3662 9.4437 9.4437 9.6027 9.6028 9.7444 9.7446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9855 0.9855 0.0725 0.0725 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 =-0.5000 0.4498 0.5632 ( 28330 PWs) bands (ev): -84.8959 -84.8959 -84.8958 -84.8958 -50.5953 -50.5953 -50.5940 -50.5940 -48.9263 -48.9263 -48.9240 -48.9240 -48.7788 -48.7788 -48.7785 -48.7785 -14.6555 -14.6555 -14.6262 -14.6262 -14.6004 -14.6004 -14.5885 -14.5885 -6.3035 -6.3035 -6.0843 -6.0843 -5.9116 -5.9116 -5.8999 -5.8999 -3.5482 -3.5482 -3.4894 -3.4894 -3.4353 -3.4353 -3.3128 -3.3128 -2.2989 -2.2989 -2.2058 -2.2058 -2.1412 -2.1412 -2.0323 -2.0323 -1.9219 -1.9219 -1.8373 -1.8373 -1.7972 -1.7972 -1.7226 -1.7226 2.4899 2.4899 2.6650 2.6650 3.3734 3.3734 3.4316 3.4316 3.5633 3.5633 3.6338 3.6338 3.7643 3.7643 3.8402 3.8402 3.9332 3.9332 4.0940 4.0940 4.2648 4.2648 4.5476 4.5476 5.5102 5.5102 5.5260 5.5260 6.1104 6.1104 6.2112 6.2112 6.2429 6.2429 6.3363 6.3363 6.4397 6.4397 6.6619 6.6619 6.7118 6.7118 6.7839 6.7839 8.7388 8.7388 8.9672 8.9672 9.0655 9.0655 9.3286 9.3286 9.5744 9.5745 9.6734 9.6734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4498-0.8443 ( 28337 PWs) bands (ev): -84.8959 -84.8959 -84.8959 -84.8959 -50.5959 -50.5959 -50.5935 -50.5935 -48.9274 -48.9274 -48.9229 -48.9229 -48.7789 -48.7789 -48.7783 -48.7783 -14.6840 -14.6840 -14.6434 -14.6434 -14.5747 -14.5747 -14.5698 -14.5698 -6.3723 -6.3723 -5.9678 -5.9678 -5.8788 -5.8788 -5.8677 -5.8677 -3.5976 -3.5976 -3.5692 -3.5692 -3.4069 -3.4069 -3.2537 -3.2537 -2.3489 -2.3489 -2.2897 -2.2897 -2.0891 -2.0891 -2.0316 -2.0316 -2.0074 -2.0074 -1.8697 -1.8697 -1.8116 -1.8116 -1.7228 -1.7228 2.3022 2.3022 2.6893 2.6893 3.3396 3.3396 3.4872 3.4872 3.6515 3.6515 3.7116 3.7116 3.7421 3.7421 3.8057 3.8057 3.8687 3.8687 4.1873 4.1873 4.4263 4.4263 4.9090 4.9090 5.5107 5.5107 5.5789 5.5789 5.8195 5.8195 6.0195 6.0195 6.0598 6.0598 6.1960 6.1960 6.4191 6.4191 6.7368 6.7368 6.8219 6.8219 6.9027 6.9027 8.5807 8.5807 8.7194 8.7194 9.2365 9.2365 9.3084 9.3084 9.6177 9.6177 9.8508 9.8508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4498-0.4924 ( 28351 PWs) bands (ev): -84.8962 -84.8962 -84.8957 -84.8957 -50.5960 -50.5960 -50.5934 -50.5934 -48.9276 -48.9276 -48.9227 -48.9227 -48.7790 -48.7790 -48.7782 -48.7782 -14.6812 -14.6812 -14.6567 -14.6567 -14.5696 -14.5696 -14.5643 -14.5643 -6.4057 -6.4057 -5.9429 -5.9429 -5.8999 -5.8999 -5.8540 -5.8540 -3.6072 -3.6072 -3.5732 -3.5732 -3.3514 -3.3514 -3.2584 -3.2584 -2.3483 -2.3483 -2.2952 -2.2952 -2.0690 -2.0690 -2.0291 -2.0291 -1.9690 -1.9690 -1.8400 -1.8400 -1.7979 -1.7979 -1.7435 -1.7435 2.1979 2.1979 2.6795 2.6795 3.1908 3.1908 3.5228 3.5228 3.6028 3.6028 3.6904 3.6904 3.7167 3.7167 3.8044 3.8044 3.9446 3.9446 4.0238 4.0238 4.4117 4.4117 4.9595 4.9595 5.4749 5.4749 5.6097 5.6097 5.7019 5.7019 5.9625 5.9625 6.0463 6.0463 6.1222 6.1222 6.4377 6.4377 6.6723 6.6723 6.7940 6.7940 7.0203 7.0203 8.6509 8.6509 8.7880 8.7880 9.4462 9.4462 9.7004 9.7004 9.8777 9.8777 10.0523 10.0525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3491-0.8797 ( 28382 PWs) bands (ev): -84.8961 -84.8961 -84.8961 -84.8961 -50.5947 -50.5947 -50.5947 -50.5947 -48.9252 -48.9252 -48.9252 -48.9252 -48.7787 -48.7787 -48.7787 -48.7787 -14.6209 -14.6209 -14.6204 -14.6204 -14.6141 -14.6141 -14.6137 -14.6137 -6.2330 -6.2330 -6.2329 -6.2329 -5.9369 -5.9369 -5.9368 -5.9368 -3.4425 -3.4425 -3.4423 -3.4423 -3.3679 -3.3679 -3.3676 -3.3676 -2.1504 -2.1504 -2.1503 -2.1503 -2.0695 -2.0695 -2.0693 -2.0693 -1.8370 -1.8370 -1.8368 -1.8368 -1.7924 -1.7924 -1.7924 -1.7924 2.4577 2.4577 2.4577 2.4577 3.3663 3.3663 3.3665 3.3665 3.5158 3.5158 3.5159 3.5159 3.7955 3.7955 3.7957 3.7957 3.9249 3.9249 3.9250 3.9250 4.2308 4.2308 4.2309 4.2309 5.5163 5.5163 5.5171 5.5171 6.2369 6.2369 6.2369 6.2369 6.3081 6.3081 6.3084 6.3084 6.5160 6.5160 6.5165 6.5165 6.6282 6.6282 6.6288 6.6288 8.9388 8.9388 8.9389 8.9389 9.4723 9.4723 9.4724 9.4724 9.8323 9.8323 9.8324 9.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8948 0.8948 0.8917 0.8917 0.0022 0.0022 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3491-0.5278 ( 28342 PWs) bands (ev): -84.8959 -84.8959 -84.8959 -84.8959 -50.5955 -50.5955 -50.5939 -50.5939 -48.9267 -48.9267 -48.9237 -48.9237 -48.7789 -48.7789 -48.7784 -48.7784 -14.6547 -14.6547 -14.6409 -14.6409 -14.5901 -14.5901 -14.5846 -14.5846 -6.3510 -6.3510 -6.0611 -6.0611 -5.9273 -5.9273 -5.8915 -5.8915 -3.5383 -3.5383 -3.5060 -3.5060 -3.3673 -3.3673 -3.3014 -3.3014 -2.2666 -2.2666 -2.2031 -2.2031 -2.1175 -2.1175 -2.0031 -2.0031 -1.9417 -1.9417 -1.8453 -1.8453 -1.7721 -1.7721 -1.7349 -1.7349 2.3692 2.3692 2.5270 2.5270 3.3386 3.3386 3.4824 3.4824 3.5555 3.5555 3.6695 3.6695 3.7460 3.7460 3.7912 3.7912 3.8372 3.8372 3.9617 3.9617 4.3216 4.3216 4.5911 4.5911 5.4872 5.4872 5.5538 5.5538 6.0318 6.0318 6.1453 6.1453 6.1813 6.1813 6.3322 6.3322 6.3814 6.3814 6.6813 6.6813 6.7227 6.7227 6.7740 6.7740 8.7040 8.7040 8.9252 8.9252 9.2234 9.2234 9.5106 9.5106 9.5948 9.5948 9.8169 9.8169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3491-0.1759 ( 28315 PWs) bands (ev): -84.8959 -84.8959 -84.8958 -84.8958 -50.5959 -50.5959 -50.5934 -50.5934 -48.9276 -48.9276 -48.9228 -48.9228 -48.7789 -48.7789 -48.7783 -48.7783 -14.6852 -14.6852 -14.6483 -14.6483 -14.5725 -14.5725 -14.5661 -14.5661 -6.3911 -6.3911 -5.9445 -5.9445 -5.8716 -5.8716 -5.8557 -5.8557 -3.6219 -3.6219 -3.5764 -3.5764 -3.3878 -3.3878 -3.2472 -3.2472 -2.3670 -2.3670 -2.3000 -2.3000 -2.0790 -2.0790 -2.0240 -2.0240 -2.0088 -2.0088 -1.8840 -1.8840 -1.8101 -1.8101 -1.7392 -1.7392 2.2552 2.2552 2.7138 2.7138 3.3168 3.3168 3.4849 3.4849 3.6456 3.6456 3.6920 3.6920 3.7176 3.7176 3.7815 3.7815 3.9140 3.9140 4.1976 4.1976 4.5155 4.5155 5.0193 5.0193 5.5077 5.5077 5.5950 5.5950 5.7524 5.7524 5.9775 5.9775 6.0384 6.0384 6.1543 6.1543 6.4208 6.4208 6.7307 6.7307 6.8046 6.8046 6.9526 6.9526 8.4390 8.4390 8.6359 8.6359 9.3568 9.3568 9.4479 9.4479 9.6456 9.6457 9.6767 9.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.5451 ev ! total energy = -803.55158465 Ry Harris-Foulkes estimate = -803.55158465 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -703.70640637 Ry hartree contribution = 381.25919346 Ry xc contribution = -109.02701996 Ry ewald contribution = -372.07711345 Ry smearing contrib. (-TS) = -0.00023833 Ry convergence has been achieved in 13 iterations Writing output data file Cs2CoSe2.save init_run : 15.34s CPU 15.57s WALL ( 1 calls) electrons : 662.69s CPU 673.26s WALL ( 1 calls) Called by init_run: wfcinit : 14.57s CPU 14.72s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 572.12s CPU 582.04s WALL ( 13 calls) sum_band : 85.09s CPU 85.72s WALL ( 13 calls) v_of_rho : 0.24s CPU 0.23s WALL ( 14 calls) v_h : 0.04s CPU 0.02s WALL ( 14 calls) v_xc : 0.20s CPU 0.21s WALL ( 14 calls) newd : 5.41s CPU 5.42s WALL ( 14 calls) mix_rho : 0.13s CPU 0.13s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.81s CPU 1.81s WALL ( 1134 calls) cegterg : 535.84s CPU 545.04s WALL ( 546 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.54s WALL ( 546 calls) addusdens : 0.14s CPU 0.14s WALL ( 13 calls) Called by *egterg: h_psi : 436.45s CPU 439.86s WALL ( 2410 calls) s_psi : 13.49s CPU 13.45s WALL ( 2410 calls) g_psi : 0.44s CPU 0.49s WALL ( 1822 calls) cdiaghg : 53.22s CPU 53.40s WALL ( 2368 calls) cegterg:over : 17.79s CPU 17.82s WALL ( 1822 calls) cegterg:upda : 14.70s CPU 14.63s WALL ( 1822 calls) cegterg:last : 5.44s CPU 5.43s WALL ( 546 calls) cdiaghg:chol : 2.36s CPU 2.46s WALL ( 2368 calls) cdiaghg:inve : 1.69s CPU 1.73s WALL ( 2368 calls) cdiaghg:para : 3.55s CPU 3.56s WALL ( 4736 calls) Called by h_psi: h_psi:vloc : 387.33s CPU 390.72s WALL ( 2410 calls) h_psi:vnl : 48.42s CPU 48.36s WALL ( 2410 calls) add_vuspsi : 26.93s CPU 26.98s WALL ( 2410 calls) General routines calbec : 29.14s CPU 29.07s WALL ( 2956 calls) fft : 0.36s CPU 0.34s WALL ( 262 calls) fftw : 440.19s CPU 443.93s WALL ( 764360 calls) Parallel routines fft_scatter : 188.22s CPU 188.70s WALL ( 764622 calls) PWSCF : 11m38.89s CPU 11m54.63s WALL This run was terminated on: 12:19:57 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=