Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 1:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 42 13 2149 1067 192 Max 70 43 14 2151 1094 197 Sum 2463 1547 487 77413 38823 6963 bravais-lattice index = 14 lattice parameter (alat) = 10.1810 a.u. unit-cell volume = 812.3574 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 10.180982 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Mo 14.00 95.94000 Mo( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 68 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1767767 0.1020621), wk = 0.0185185 k( 6) = ( 0.0000000 0.1767767 0.3061862), wk = 0.0185185 k( 7) = ( 0.0000000 0.1767767 0.5103104), wk = 0.0185185 k( 8) = ( 0.0000000 0.3535534 0.2041241), wk = 0.0185185 k( 9) = ( 0.0000000 0.3535534 0.4082483), wk = 0.0185185 k( 10) = ( 0.0000000 0.3535534 0.6123724), wk = 0.0092593 k( 11) = ( 0.0000000 0.3535534 -0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 -0.5303301 -0.3061862), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5303301 -0.1020621), wk = 0.0185185 k( 14) = ( 0.1666667 0.0589256 0.1020621), wk = 0.0185185 k( 15) = ( 0.1666667 0.0589256 0.3061862), wk = 0.0185185 k( 16) = ( 0.1666667 0.0589256 0.5103104), wk = 0.0185185 k( 17) = ( 0.1666667 0.2357023 0.2041241), wk = 0.0185185 k( 18) = ( 0.1666667 0.2357023 0.4082483), wk = 0.0185185 k( 19) = ( 0.1666667 0.2357023 0.6123724), wk = 0.0092593 k( 20) = ( 0.1666667 0.2357023 -0.0000000), wk = 0.0092593 k( 21) = ( 0.1666667 0.4124790 0.3061862), wk = 0.0185185 k( 22) = ( 0.1666667 0.4124790 0.5103104), wk = 0.0185185 k( 23) = ( 0.1666667 0.4124790 -0.1020621), wk = 0.0185185 k( 24) = ( 0.1666667 -0.4714045 -0.2041241), wk = 0.0185185 k( 25) = ( 0.1666667 -0.4714045 0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 -0.4714045 -0.8164966), wk = 0.0185185 k( 27) = ( 0.1666667 -0.4714045 -0.6123724), wk = 0.0092593 k( 28) = ( 0.1666667 -0.2946278 -0.1020621), wk = 0.0185185 k( 29) = ( 0.1666667 -0.2946278 0.3061862), wk = 0.0185185 k( 30) = ( 0.1666667 -0.2946278 -0.7144345), wk = 0.0185185 k( 31) = ( 0.1666667 -0.1178511 0.0000000), wk = 0.0092593 k( 32) = ( 0.1666667 -0.1178511 0.2041241), wk = 0.0185185 k( 33) = ( 0.1666667 -0.1178511 0.4082483), wk = 0.0185185 k( 34) = ( 0.1666667 -0.1178511 -0.6123724), wk = 0.0092593 k( 35) = ( 0.3333333 0.1178511 0.2041241), wk = 0.0185185 k( 36) = ( 0.3333333 0.1178511 0.4082483), wk = 0.0185185 k( 37) = ( 0.3333333 0.1178511 0.6123724), wk = 0.0092593 k( 38) = ( 0.3333333 0.1178511 -0.0000000), wk = 0.0092593 k( 39) = ( 0.3333333 0.2946278 0.3061862), wk = 0.0185185 k( 40) = ( 0.3333333 0.2946278 0.5103104), wk = 0.0185185 k( 41) = ( 0.3333333 0.2946278 -0.1020621), wk = 0.0185185 k( 42) = ( 0.3333333 0.4714045 0.4082483), wk = 0.0185185 k( 43) = ( 0.3333333 0.4714045 0.6123724), wk = 0.0092593 k( 44) = ( 0.3333333 0.4714045 -0.2041241), wk = 0.0185185 k( 45) = ( 0.3333333 0.4714045 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 -0.4124790 -0.1020621), wk = 0.0185185 k( 47) = ( 0.3333333 -0.4124790 0.3061862), wk = 0.0185185 k( 48) = ( 0.3333333 -0.4124790 -0.7144345), wk = 0.0185185 k( 49) = ( 0.3333333 -0.2357023 0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 -0.2357023 0.2041241), wk = 0.0185185 k( 51) = ( 0.3333333 -0.2357023 0.4082483), wk = 0.0185185 k( 52) = ( 0.3333333 -0.2357023 -0.6123724), wk = 0.0092593 k( 53) = ( 0.3333333 -0.0589256 0.1020621), wk = 0.0185185 k( 54) = ( 0.3333333 -0.0589256 0.3061862), wk = 0.0185185 k( 55) = ( 0.3333333 -0.0589256 0.5103104), wk = 0.0185185 k( 56) = ( -0.5000000 -0.1767767 -0.3061862), wk = 0.0092593 k( 57) = ( -0.5000000 -0.1767767 -0.1020621), wk = 0.0185185 k( 58) = ( -0.5000000 0.0000000 -0.2041241), wk = 0.0185185 k( 59) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 60) = ( -0.5000000 0.0000000 -0.8164966), wk = 0.0185185 k( 61) = ( -0.5000000 0.0000000 -0.6123724), wk = 0.0092593 k( 62) = ( -0.5000000 0.1767767 -0.1020621), wk = 0.0185185 k( 63) = ( -0.5000000 0.1767767 0.3061862), wk = 0.0185185 k( 64) = ( -0.5000000 0.1767767 -0.7144345), wk = 0.0185185 k( 65) = ( -0.5000000 -0.7071068 -0.6123724), wk = 0.0046296 k( 66) = ( -0.5000000 -0.7071068 -0.4082483), wk = 0.0092593 k( 67) = ( -0.5000000 -0.7071068 -0.2041241), wk = 0.0092593 k( 68) = ( -0.5000000 -0.7071068 -1.2247449), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 12) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 14) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0185185 k( 15) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0185185 k( 16) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0185185 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 20) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0185185 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0185185 k( 23) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 24) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 25) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 26) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 28) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185 k( 29) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 30) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0185185 k( 31) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 32) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0185185 k( 33) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 34) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 35) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0185185 k( 37) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 k( 38) = ( 0.3333333 0.0000000 -0.1666667), wk = 0.0092593 k( 39) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0185185 k( 40) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0185185 k( 41) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 42) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 43) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 44) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185 k( 45) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 46) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 47) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 48) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 k( 49) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0185185 k( 51) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 52) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 53) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0185185 k( 54) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0185185 k( 55) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 56) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0092593 k( 57) = ( -0.5000000 -0.0000000 0.1666667), wk = 0.0185185 k( 58) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0185185 k( 59) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 60) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0185185 k( 61) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 62) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0185185 k( 63) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 64) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0185185 k( 65) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 67) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 68) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 77413 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 38823 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 286, 68) NL pseudopotentials 0.26 Mb ( 143, 118) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2150) G-vector shells 0.00 Mb ( 387) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 286, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.24 Mb ( 118, 2, 68) 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 55.99910, renormalised to 56.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 44.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 15.9 secs total energy = -431.07534758 Ry Harris-Foulkes estimate = -432.55365928 Ry estimated scf accuracy < 1.83676659 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-03, avg # of iterations = 2.0 total cpu time spent up to now is 27.4 secs total energy = -430.16451303 Ry Harris-Foulkes estimate = -433.95663870 Ry estimated scf accuracy < 11.46249031 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-03, avg # of iterations = 2.0 total cpu time spent up to now is 38.0 secs total energy = -432.13580026 Ry Harris-Foulkes estimate = -432.18109264 Ry estimated scf accuracy < 0.16329057 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 1.2 total cpu time spent up to now is 46.0 secs total energy = -432.13091581 Ry Harris-Foulkes estimate = -432.14662604 Ry estimated scf accuracy < 0.03736790 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-05, avg # of iterations = 2.4 total cpu time spent up to now is 55.6 secs total energy = -432.13880762 Ry Harris-Foulkes estimate = -432.13911014 Ry estimated scf accuracy < 0.00113387 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 2.9 total cpu time spent up to now is 65.6 secs total energy = -432.13889222 Ry Harris-Foulkes estimate = -432.13895549 Ry estimated scf accuracy < 0.00014362 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-07, avg # of iterations = 2.0 total cpu time spent up to now is 74.8 secs total energy = -432.13892287 Ry Harris-Foulkes estimate = -432.13892371 Ry estimated scf accuracy < 0.00000239 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 85.0 secs total energy = -432.13892301 Ry Harris-Foulkes estimate = -432.13892359 Ry estimated scf accuracy < 0.00000174 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-09, avg # of iterations = 1.8 total cpu time spent up to now is 93.6 secs total energy = -432.13892317 Ry Harris-Foulkes estimate = -432.13892323 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 103.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4897 PWs) bands (ev): -62.9018 -62.9018 -38.8849 -38.8849 -36.4789 -36.4789 -36.4789 -36.4789 -22.6990 -22.6990 -22.6747 -22.6747 -22.6747 -22.6747 -21.6288 -21.6288 -21.4595 -21.4595 -21.4595 -21.4595 -6.4667 -6.4667 -6.4667 -6.4667 -5.6032 -5.6032 -5.6032 -5.6032 -5.5514 -5.5514 -5.0020 -5.0020 -3.4353 -3.4353 -3.3572 -3.3572 -3.3572 -3.3572 -3.2259 -3.2259 -3.2259 -3.2259 -3.2010 -3.2010 -2.6032 -2.6032 -2.4822 -2.4822 -2.4822 -2.4822 -2.2501 -2.2501 -2.2171 -2.2171 -2.2171 -2.2171 2.4357 2.4357 2.4357 2.4357 2.5892 2.5892 6.9609 6.9609 7.2648 7.2648 7.2648 7.2648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.2041 ( 4855 PWs) bands (ev): -62.9015 -62.9015 -38.8848 -38.8848 -36.4790 -36.4790 -36.4789 -36.4789 -22.6848 -22.6848 -22.6620 -22.6620 -22.6545 -22.6545 -21.6492 -21.6492 -21.4894 -21.4894 -21.4685 -21.4685 -6.4350 -6.4350 -6.3464 -6.3464 -5.6259 -5.6259 -5.5997 -5.5997 -5.5429 -5.5429 -4.9009 -4.9009 -3.4820 -3.4820 -3.4044 -3.4044 -3.3743 -3.3743 -3.1846 -3.1846 -3.1569 -3.1569 -3.1343 -3.1343 -2.7384 -2.7384 -2.6454 -2.6454 -2.5133 -2.5133 -2.2781 -2.2781 -2.2468 -2.2468 -2.2380 -2.2380 2.4044 2.4044 2.4259 2.4259 2.5709 2.5709 7.2198 7.2198 7.3354 7.3354 7.4025 7.4025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.4082 ( 4875 PWs) bands (ev): -62.9016 -62.9016 -38.8850 -38.8850 -36.4793 -36.4793 -36.4790 -36.4790 -22.6816 -22.6816 -22.6111 -22.6111 -22.6063 -22.6063 -21.6993 -21.6993 -21.5526 -21.5526 -21.4822 -21.4822 -6.3788 -6.3788 -6.0645 -6.0645 -5.6753 -5.6753 -5.6122 -5.6122 -5.4901 -5.4901 -4.6103 -4.6103 -3.6384 -3.6384 -3.5585 -3.5585 -3.3997 -3.3997 -3.1477 -3.1477 -3.0925 -3.0925 -2.9984 -2.9984 -2.9702 -2.9702 -2.9159 -2.9159 -2.5334 -2.5334 -2.3572 -2.3572 -2.3044 -2.3044 -2.2859 -2.2859 2.3390 2.3390 2.3931 2.3931 2.5448 2.5448 7.3017 7.3017 7.6783 7.6783 8.1409 8.1409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000-0.6124 ( 4842 PWs) bands (ev): -62.9014 -62.9014 -38.8849 -38.8849 -36.4793 -36.4793 -36.4790 -36.4790 -22.6816 -22.6816 -22.5876 -22.5876 -22.5734 -22.5734 -21.7292 -21.7292 -21.5861 -21.5861 -21.4873 -21.4873 -6.3546 -6.3546 -5.8910 -5.8910 -5.7000 -5.7000 -5.6156 -5.6156 -5.4594 -5.4594 -4.3485 -4.3485 -3.7929 -3.7929 -3.7004 -3.7004 -3.4105 -3.4105 -3.3782 -3.3782 -3.0537 -3.0537 -2.9912 -2.9912 -2.9208 -2.9208 -2.9006 -2.9006 -2.5400 -2.5400 -2.4104 -2.4104 -2.3394 -2.3394 -2.3114 -2.3114 2.3050 2.3050 2.3699 2.3699 2.5374 2.5374 7.3205 7.3205 7.8174 7.8174 9.3252 9.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1768 0.1021 ( 4855 PWs) bands (ev): -62.9015 -62.9015 -38.8848 -38.8848 -36.4790 -36.4790 -36.4789 -36.4789 -22.6848 -22.6848 -22.6620 -22.6620 -22.6545 -22.6545 -21.6492 -21.6492 -21.4894 -21.4894 -21.4685 -21.4685 -6.4350 -6.4350 -6.3464 -6.3464 -5.6259 -5.6259 -5.5997 -5.5997 -5.5429 -5.5429 -4.9009 -4.9009 -3.4820 -3.4820 -3.4044 -3.4044 -3.3743 -3.3743 -3.1846 -3.1846 -3.1569 -3.1569 -3.1343 -3.1343 -2.7384 -2.7384 -2.6454 -2.6454 -2.5133 -2.5133 -2.2781 -2.2781 -2.2468 -2.2468 -2.2380 -2.2380 2.4044 2.4044 2.4259 2.4259 2.5709 2.5709 7.2198 7.2198 7.3354 7.3354 7.4025 7.4025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1768 0.3062 ( 4854 PWs) bands (ev): -62.9015 -62.9015 -38.8849 -38.8849 -36.4791 -36.4791 -36.4790 -36.4790 -22.6590 -22.6590 -22.6586 -22.6586 -22.6090 -22.6090 -21.6844 -21.6844 -21.5264 -21.5264 -21.4895 -21.4895 -6.3608 -6.3608 -6.1763 -6.1763 -5.6516 -5.6516 -5.6138 -5.6138 -5.5136 -5.5136 -4.7041 -4.7041 -3.6045 -3.6045 -3.4612 -3.4612 -3.4219 -3.4219 -3.1200 -3.1200 -3.0581 -3.0581 -3.0340 -3.0340 -3.0043 -3.0043 -2.7184 -2.7184 -2.6529 -2.6529 -2.3257 -2.3257 -2.2991 -2.2991 -2.2692 -2.2692 2.3603 2.3603 2.4024 2.4024 2.5462 2.5462 7.3574 7.3574 7.5208 7.5208 7.8938 7.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1768 0.5103 ( 4847 PWs) bands (ev): -62.9014 -62.9014 -38.8849 -38.8849 -36.4792 -36.4792 -36.4791 -36.4791 -22.6591 -22.6591 -22.6093 -22.6093 -22.5787 -22.5787 -21.7200 -21.7200 -21.5694 -21.5694 -21.5089 -21.5089 -6.2764 -6.2764 -5.9833 -5.9833 -5.6836 -5.6836 -5.6094 -5.6094 -5.4910 -5.4910 -4.4384 -4.4384 -3.7553 -3.7553 -3.5864 -3.5864 -3.4489 -3.4489 -3.2507 -3.2507 -3.0321 -3.0321 -2.9846 -2.9846 -2.9353 -2.9353 -2.9069 -2.9069 -2.6966 -2.6966 -2.3870 -2.3870 -2.3419 -2.3419 -2.3150 -2.3150 2.3155 2.3155 2.3741 2.3741 2.5236 2.5236 7.4181 7.4181 7.7219 7.7219 8.8906 8.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3536 0.2041 ( 4875 PWs) bands (ev): -62.9016 -62.9016 -38.8850 -38.8850 -36.4793 -36.4793 -36.4790 -36.4790 -22.6816 -22.6816 -22.6111 -22.6111 -22.6063 -22.6063 -21.6993 -21.6993 -21.5526 -21.5526 -21.4822 -21.4822 -6.3789 -6.3789 -6.0645 -6.0645 -5.6753 -5.6753 -5.6122 -5.6122 -5.4901 -5.4901 -4.6103 -4.6103 -3.6384 -3.6384 -3.5585 -3.5585 -3.3997 -3.3997 -3.1477 -3.1477 -3.0925 -3.0925 -2.9984 -2.9984 -2.9702 -2.9702 -2.9159 -2.9159 -2.5334 -2.5334 -2.3572 -2.3572 -2.3044 -2.3044 -2.2859 -2.2859 2.3390 2.3390 2.3931 2.3931 2.5448 2.5448 7.3017 7.3017 7.6783 7.6783 8.1409 8.1409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3536 0.4082 ( 4847 PWs) bands (ev): -62.9014 -62.9014 -38.8849 -38.8849 -36.4792 -36.4792 -36.4791 -36.4791 -22.6591 -22.6591 -22.6093 -22.6093 -22.5787 -22.5787 -21.7200 -21.7200 -21.5693 -21.5693 -21.5089 -21.5089 -6.2764 -6.2764 -5.9833 -5.9833 -5.6836 -5.6836 -5.6094 -5.6094 -5.4910 -5.4910 -4.4384 -4.4384 -3.7553 -3.7553 -3.5864 -3.5864 -3.4489 -3.4489 -3.2507 -3.2507 -3.0321 -3.0321 -2.9846 -2.9846 -2.9353 -2.9353 -2.9069 -2.9069 -2.6966 -2.6966 -2.3870 -2.3870 -2.3419 -2.3419 -2.3150 -2.3150 2.3155 2.3155 2.3741 2.3741 2.5236 2.5236 7.4181 7.4181 7.7219 7.7219 8.8906 8.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3536 0.6124 ( 4856 PWs) bands (ev): -62.9015 -62.9015 -38.8850 -38.8850 -36.4793 -36.4793 -36.4791 -36.4791 -22.6163 -22.6163 -22.6160 -22.6160 -22.5915 -22.5915 -21.7208 -21.7208 -21.5591 -21.5591 -21.5479 -21.5479 -6.0845 -6.0845 -6.0813 -6.0813 -5.6872 -5.6872 -5.5732 -5.5732 -5.5331 -5.5331 -4.4384 -4.4384 -3.6623 -3.6623 -3.5759 -3.5759 -3.5071 -3.5071 -3.1506 -3.1506 -3.0863 -3.0863 -2.9658 -2.9658 -2.9519 -2.9519 -2.9029 -2.9029 -2.8854 -2.8854 -2.3823 -2.3823 -2.3505 -2.3505 -2.3504 -2.3504 2.3070 2.3070 2.3718 2.3718 2.5026 2.5026 7.6150 7.6150 7.6158 7.6158 9.8405 9.8405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3536-0.0000 ( 4854 PWs) bands (ev): -62.9015 -62.9015 -38.8849 -38.8849 -36.4791 -36.4791 -36.4790 -36.4790 -22.6590 -22.6590 -22.6586 -22.6586 -22.6089 -22.6089 -21.6844 -21.6844 -21.5264 -21.5264 -21.4895 -21.4895 -6.3608 -6.3608 -6.1763 -6.1763 -5.6516 -5.6516 -5.6138 -5.6138 -5.5136 -5.5136 -4.7041 -4.7041 -3.6045 -3.6045 -3.4612 -3.4612 -3.4219 -3.4219 -3.1200 -3.1200 -3.0581 -3.0581 -3.0340 -3.0340 -3.0042 -3.0042 -2.7184 -2.7184 -2.6529 -2.6529 -2.3257 -2.3257 -2.2991 -2.2991 -2.2692 -2.2692 2.3603 2.3603 2.4024 2.4024 2.5462 2.5462 7.3574 7.3574 7.5208 7.5208 7.8938 7.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.5303-0.3062 ( 4842 PWs) bands (ev): -62.9014 -62.9014 -38.8849 -38.8849 -36.4793 -36.4793 -36.4790 -36.4790 -22.6817 -22.6817 -22.5875 -22.5875 -22.5734 -22.5734 -21.7292 -21.7292 -21.5861 -21.5861 -21.4873 -21.4873 -6.3546 -6.3546 -5.8910 -5.8910 -5.7000 -5.7000 -5.6156 -5.6156 -5.4594 -5.4594 -4.3485 -4.3485 -3.7929 -3.7929 -3.7004 -3.7004 -3.4105 -3.4105 -3.3782 -3.3782 -3.0537 -3.0537 -2.9912 -2.9912 -2.9207 -2.9207 -2.9006 -2.9006 -2.5401 -2.5401 -2.4104 -2.4104 -2.3394 -2.3394 -2.3114 -2.3114 2.3050 2.3050 2.3699 2.3699 2.5374 2.5374 7.3205 7.3205 7.8174 7.8174 9.3252 9.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.5303-0.1021 ( 4847 PWs) bands (ev): -62.9014 -62.9014 -38.8849 -38.8849 -36.4792 -36.4792 -36.4791 -36.4791 -22.6591 -22.6591 -22.6093 -22.6093 -22.5787 -22.5787 -21.7200 -21.7200 -21.5693 -21.5693 -21.5089 -21.5089 -6.2764 -6.2764 -5.9833 -5.9833 -5.6836 -5.6836 -5.6094 -5.6094 -5.4910 -5.4910 -4.4384 -4.4384 -3.7553 -3.7553 -3.5864 -3.5864 -3.4489 -3.4489 -3.2507 -3.2507 -3.0321 -3.0321 -2.9846 -2.9846 -2.9353 -2.9353 -2.9069 -2.9069 -2.6966 -2.6966 -2.3870 -2.3870 -2.3419 -2.3419 -2.3150 -2.3150 2.3155 2.3155 2.3741 2.3741 2.5236 2.5236 7.4181 7.4181 7.7219 7.7219 8.8906 8.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.0589 0.1021 ( 4855 PWs) bands (ev): -62.9015 -62.9015 -38.8848 -38.8848 -36.4790 -36.4790 -36.4789 -36.4789 -22.6848 -22.6848 -22.6620 -22.6620 -22.6545 -22.6545 -21.6492 -21.6492 -21.4894 -21.4894 -21.4685 -21.4685 -6.4350 -6.4350 -6.3464 -6.3464 -5.6259 -5.6259 -5.5997 -5.5997 -5.5429 -5.5429 -4.9009 -4.9009 -3.4820 -3.4820 -3.4044 -3.4044 -3.3743 -3.3743 -3.1846 -3.1846 -3.1569 -3.1569 -3.1343 -3.1343 -2.7384 -2.7384 -2.6454 -2.6454 -2.5133 -2.5133 -2.2781 -2.2781 -2.2468 -2.2468 -2.2380 -2.2380 2.4044 2.4044 2.4259 2.4259 2.5709 2.5709 7.2198 7.2198 7.3354 7.3354 7.4025 7.4025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.0589 0.3062 ( 4854 PWs) bands (ev): -62.9015 -62.9015 -38.8849 -38.8849 -36.4791 -36.4791 -36.4790 -36.4790 -22.6590 -22.6590 -22.6586 -22.6586 -22.6090 -22.6090 -21.6844 -21.6844 -21.5264 -21.5264 -21.4895 -21.4895 -6.3608 -6.3608 -6.1763 -6.1763 -5.6516 -5.6516 -5.6138 -5.6138 -5.5136 -5.5136 -4.7041 -4.7041 -3.6045 -3.6045 -3.4612 -3.4612 -3.4219 -3.4219 -3.1200 -3.1200 -3.0581 -3.0581 -3.0340 -3.0340 -3.0043 -3.0043 -2.7184 -2.7184 -2.6529 -2.6529 -2.3257 -2.3257 -2.2991 -2.2991 -2.2692 -2.2692 2.3603 2.3603 2.4024 2.4024 2.5462 2.5462 7.3574 7.3574 7.5208 7.5208 7.8938 7.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.0589 0.5103 ( 4847 PWs) bands (ev): -62.9014 -62.9014 -38.8849 -38.8849 -36.4792 -36.4792 -36.4791 -36.4791 -22.6591 -22.6591 -22.6093 -22.6093 -22.5787 -22.5787 -21.7200 -21.7200 -21.5694 -21.5694 -21.5089 -21.5089 -6.2764 -6.2764 -5.9833 -5.9833 -5.6836 -5.6836 -5.6094 -5.6094 -5.4910 -5.4910 -4.4384 -4.4384 -3.7553 -3.7553 -3.5864 -3.5864 -3.4489 -3.4489 -3.2507 -3.2507 -3.0321 -3.0321 -2.9846 -2.9846 -2.9353 -2.9353 -2.9069 -2.9069 -2.6966 -2.6966 -2.3870 -2.3870 -2.3419 -2.3419 -2.3150 -2.3150 2.3155 2.3155 2.3741 2.3741 2.5236 2.5236 7.4181 7.4181 7.7219 7.7219 8.8906 8.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.2357 0.2041 ( 4854 PWs) bands (ev): -62.9015 -62.9015 -38.8849 -38.8849 -36.4791 -36.4791 -36.4790 -36.4790 -22.6590 -22.6590 -22.6586 -22.6586 -22.6089 -22.6089 -21.6844 -21.6844 -21.5264 -21.5264 -21.4895 -21.4895 -6.3608 -6.3608 -6.1763 -6.1763 -5.6516 -5.6516 -5.6138 -5.6138 -5.5136 -5.5136 -4.7041 -4.7041 -3.6045 -3.6045 -3.4612 -3.4612 -3.4219 -3.4219 -3.1200 -3.1200 -3.0581 -3.0581 -3.0340 -3.0340 -3.0042 -3.0042 -2.7184 -2.7184 -2.6529 -2.6529 -2.3257 -2.3257 -2.2991 -2.2991 -2.2692 -2.2692 2.3603 2.3603 2.4024 2.4024 2.5462 2.5462 7.3574 7.3574 7.5208 7.5208 7.8938 7.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.2357 0.4082 ( 4852 PWs) bands (ev): -62.9015 -62.9015 -38.8850 -38.8850 -36.4792 -36.4792 -36.4791 -36.4791 -22.6129 -22.6129 -22.6127 -22.6127 -22.5999 -22.5999 -21.7203 -21.7203 -21.5582 -21.5582 -21.5480 -21.5480 -6.0732 -6.0732 -6.0717 -6.0717 -5.6656 -5.6656 -5.6405 -5.6405 -5.5185 -5.5185 -4.4696 -4.4696 -3.6390 -3.6390 -3.5349 -3.5349 -3.5325 -3.5325 -3.0976 -3.0976 -3.0433 -3.0433 -2.9862 -2.9862 -2.9780 -2.9780 -2.9273 -2.9273 -2.9166 -2.9166 -2.3762 -2.3762 -2.3473 -2.3473 -2.3381 -2.3381 2.3160 2.3160 2.3605 2.3605 2.5048 2.5048 7.6601 7.6601 7.6618 7.6618 8.5900 8.5900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.2357 0.6124 ( 4862 PWs) bands (ev): -62.9015 -62.9015 -38.8850 -38.8850 -36.4793 -36.4793 -36.4792 -36.4792 -22.6105 -22.6105 -22.5876 -22.5876 -22.5717 -22.5717 -21.7441 -21.7441 -21.5876 -21.5876 -21.5628 -21.5628 -6.0233 -6.0233 -5.8909 -5.8909 -5.6772 -5.6772 -5.6245 -5.6245 -5.5515 -5.5515 -4.2422 -4.2422 -3.7770 -3.7770 -3.6766 -3.6766 -3.5341 -3.5341 -3.2327 -3.2327 -3.0574 -3.0574 -2.9955 -2.9955 -2.9767 -2.9767 -2.9243 -2.9243 -2.8963 -2.8963 -2.4096 -2.4096 -2.3781 -2.3781 -2.3667 -2.3667 2.2990 2.2990 2.3387 2.3387 2.4798 2.4798 7.6948 7.6948 7.8177 7.8177 9.6443 9.6443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.2357-0.0000 ( 4865 PWs) bands (ev): -62.9016 -62.9016 -38.8849 -38.8849 -36.4791 -36.4791 -36.4789 -36.4789 -22.6837 -22.6837 -22.6804 -22.6804 -22.6091 -22.6091 -21.6716 -21.6716 -21.5094 -21.5094 -21.4602 -21.4602 -6.4832 -6.4832 -6.2301 -6.2301 -5.6160 -5.6160 -5.5978 -5.5978 -5.5455 -5.5455 -4.7811 -4.7811 -3.6066 -3.6066 -3.4272 -3.4272 -3.3962 -3.3962 -3.1437 -3.1437 -3.1010 -3.1010 -3.0693 -3.0693 -3.0223 -3.0223 -2.5692 -2.5692 -2.4949 -2.4949 -2.3038 -2.3038 -2.2784 -2.2784 -2.2348 -2.2348 2.3925 2.3925 2.4178 2.4178 2.5625 2.5625 7.2082 7.2082 7.3511 7.3511 7.7514 7.7514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.4125 0.3062 ( 4847 PWs) bands (ev): -62.9014 -62.9014 -38.8849 -38.8849 -36.4792 -36.4792 -36.4791 -36.4791 -22.6591 -22.6591 -22.6093 -22.6093 -22.5787 -22.5787 -21.7200 -21.7200 -21.5693 -21.5693 -21.5089 -21.5089 -6.2764 -6.2764 -5.9833 -5.9833 -5.6836 -5.6836 -5.6094 -5.6094 -5.4910 -5.4910 -4.4384 -4.4384 -3.7553 -3.7553 -3.5864 -3.5864 -3.4489 -3.4489 -3.2507 -3.2507 -3.0321 -3.0321 -2.9846 -2.9846 -2.9353 -2.9353 -2.9069 -2.9069 -2.6966 -2.6966 -2.3870 -2.3870 -2.3419 -2.3419 -2.3150 -2.3150 2.3155 2.3155 2.3741 2.3741 2.5236 2.5236 7.4181 7.4181 7.7219 7.7219 8.8906 8.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.4125 0.5103 ( 4862 PWs) bands (ev): -62.9015 -62.9015 -38.8850 -38.8850 -36.4793 -36.4793 -36.4792 -36.4792 -22.6105 -22.6105 -22.5876 -22.5876 -22.5717 -22.5717 -21.7441 -21.7441 -21.5876 -21.5876 -21.5628 -21.5628 -6.0233 -6.0233 -5.8909 -5.8909 -5.6772 -5.6772 -5.6245 -5.6245 -5.5515 -5.5515 -4.2422 -4.2422 -3.7770 -3.7770 -3.6766 -3.6766 -3.5341 -3.5341 -3.2327 -3.2327 -3.0574 -3.0574 -2.9955 -2.9955 -2.9767 -2.9767 -2.9243 -2.9243 -2.8963 -2.8963 -2.4096 -2.4096 -2.3781 -2.3781 -2.3667 -2.3667 2.2990 2.2990 2.3387 2.3387 2.4798 2.4798 7.6948 7.6948 7.8177 7.8177 9.6443 9.6444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.4125-0.1021 ( 4859 PWs) bands (ev): -62.9015 -62.9015 -38.8849 -38.8849 -36.4792 -36.4792 -36.4790 -36.4790 -22.6824 -22.6824 -22.6578 -22.6578 -22.5800 -22.5800 -21.6993 -21.6993 -21.5342 -21.5342 -21.4728 -21.4728 -6.4447 -6.4447 -6.1219 -6.1219 -5.6372 -5.6372 -5.5945 -5.5945 -5.4984 -5.4984 -4.5723 -4.5723 -3.7665 -3.7665 -3.5150 -3.5150 -3.4547 -3.4547 -3.2175 -3.2175 -3.0601 -3.0601 -2.9873 -2.9873 -2.9567 -2.9567 -2.7100 -2.7100 -2.5410 -2.5410 -2.3480 -2.3480 -2.3177 -2.3177 -2.2627 -2.2627 2.3584 2.3584 2.4029 2.4029 2.5491 2.5491 7.2152 7.2152 7.5255 7.5255 8.4999 8.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.4714-0.2041 ( 4847 PWs) bands (ev): -62.9014 -62.9014 -38.8849 -38.8849 -36.4792 -36.4792 -36.4791 -36.4791 -22.6591 -22.6591 -22.6093 -22.6093 -22.5787 -22.5787 -21.7200 -21.7200 -21.5693 -21.5693 -21.5089 -21.5089 -6.2764 -6.2764 -5.9833 -5.9833 -5.6836 -5.6836 -5.6094 -5.6094 -5.4910 -5.4910 -4.4384 -4.4384 -3.7553 -3.7553 -3.5864 -3.5864 -3.4489 -3.4489 -3.2507 -3.2507 -3.0321 -3.0321 -2.9846 -2.9846 -2.9353 -2.9353 -2.9069 -2.9069 -2.6966 -2.6966 -2.3870 -2.3870 -2.3419 -2.3419 -2.3150 -2.3150 2.3155 2.3155 2.3741 2.3741 2.5236 2.5236 7.4181 7.4181 7.7219 7.7219 8.8906 8.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.4714 0.0000 ( 4852 PWs) bands (ev): -62.9015 -62.9015 -38.8850 -38.8850 -36.4792 -36.4792 -36.4791 -36.4791 -22.6129 -22.6129 -22.6127 -22.6127 -22.5999 -22.5999 -21.7203 -21.7203 -21.5582 -21.5582 -21.5480 -21.5480 -6.0732 -6.0732 -6.0717 -6.0717 -5.6656 -5.6656 -5.6405 -5.6405 -5.5185 -5.5185 -4.4696 -4.4696 -3.6390 -3.6390 -3.5349 -3.5349 -3.5325 -3.5325 -3.0976 -3.0976 -3.0433 -3.0433 -2.9862 -2.9862 -2.9780 -2.9780 -2.9273 -2.9273 -2.9166 -2.9166 -2.3762 -2.3762 -2.3473 -2.3473 -2.3381 -2.3381 2.3160 2.3160 2.3605 2.3605 2.5048 2.5048 7.6601 7.6601 7.6618 7.6618 8.5900 8.5900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.4714-0.8165 ( 4832 PWs) bands (ev): -62.9013 -62.9013 -38.8849 -38.8849 -36.4792 -36.4792 -36.4790 -36.4790 -22.6826 -22.6826 -22.6178 -22.6178 -22.5956 -22.5956 -21.7002 -21.7002 -21.5534 -21.5534 -21.4829 -21.4829 -6.3951 -6.3951 -6.0863 -6.0863 -5.6545 -5.6545 -5.5908 -5.5908 -5.4650 -5.4650 -4.5591 -4.5591 -3.6929 -3.6929 -3.5821 -3.5821 -3.4782 -3.4782 -3.2195 -3.2195 -3.0083 -3.0083 -2.9667 -2.9667 -2.9166 -2.9166 -2.9008 -2.9008 -2.5557 -2.5557 -2.3721 -2.3721 -2.3169 -2.3169 -2.2972 -2.2972 2.3391 2.3391 2.3931 2.3931 2.5446 2.5446 7.2487 7.2487 7.5848 7.5848 9.5732 9.5732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.4714-0.6124 ( 4835 PWs) bands (ev): -62.9013 -62.9013 -38.8849 -38.8849 -36.4791 -36.4791 -36.4790 -36.4790 -22.6680 -22.6680 -22.6526 -22.6526 -22.6017 -22.6017 -21.6857 -21.6857 -21.5276 -21.5276 -21.4906 -21.4906 -6.3862 -6.3862 -6.2053 -6.2053 -5.6337 -5.6337 -5.5566 -5.5566 -5.4871 -5.4871 -4.6358 -4.6358 -3.6825 -3.6825 -3.5668 -3.5668 -3.5157 -3.5157 -3.1244 -3.1244 -2.9922 -2.9922 -2.9403 -2.9403 -2.9045 -2.9045 -2.7676 -2.7676 -2.6786 -2.6786 -2.3444 -2.3444 -2.3185 -2.3185 -2.2865 -2.2865 2.3568 2.3568 2.4066 2.4066 2.5451 2.5451 7.2522 7.2522 7.4383 7.4383 9.4250 9.4250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.2946-0.1021 ( 4854 PWs) bands (ev): -62.9015 -62.9015 -38.8849 -38.8849 -36.4791 -36.4791 -36.4790 -36.4790 -22.6590 -22.6590 -22.6586 -22.6586 -22.6090 -22.6090 -21.6844 -21.6844 -21.5264 -21.5264 -21.4895 -21.4895 -6.3608 -6.3608 -6.1763 -6.1763 -5.6516 -5.6516 -5.6138 -5.6138 -5.5136 -5.5136 -4.7041 -4.7041 -3.6045 -3.6045 -3.4612 -3.4612 -3.4219 -3.4219 -3.1200 -3.1200 -3.0581 -3.0581 -3.0340 -3.0340 -3.0043 -3.0043 -2.7184 -2.7184 -2.6529 -2.6529 -2.3257 -2.3257 -2.2991 -2.2991 -2.2692 -2.2692 2.3603 2.3603 2.4024 2.4024 2.5462 2.5462 7.3574 7.3574 7.5208 7.5208 7.8938 7.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.2946 0.3062 ( 4859 PWs) bands (ev): -62.9015 -62.9015 -38.8849 -38.8849 -36.4792 -36.4792 -36.4790 -36.4790 -22.6824 -22.6824 -22.6578 -22.6578 -22.5800 -22.5800 -21.6994 -21.6994 -21.5342 -21.5342 -21.4728 -21.4728 -6.4446 -6.4446 -6.1219 -6.1219 -5.6372 -5.6372 -5.5945 -5.5945 -5.4984 -5.4984 -4.5723 -4.5723 -3.7665 -3.7665 -3.5150 -3.5150 -3.4547 -3.4547 -3.2175 -3.2175 -3.0601 -3.0601 -2.9873 -2.9873 -2.9567 -2.9567 -2.7100 -2.7100 -2.5410 -2.5410 -2.3480 -2.3480 -2.3177 -2.3177 -2.2627 -2.2627 2.3584 2.3584 2.4029 2.4029 2.5491 2.5491 7.2152 7.2152 7.5255 7.5255 8.4999 8.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.2946-0.7144 ( 4835 PWs) bands (ev): -62.9013 -62.9013 -38.8849 -38.8849 -36.4791 -36.4791 -36.4790 -36.4790 -22.6680 -22.6680 -22.6525 -22.6525 -22.6017 -22.6017 -21.6857 -21.6857 -21.5276 -21.5276 -21.4906 -21.4906 -6.3861 -6.3861 -6.2053 -6.2053 -5.6337 -5.6337 -5.5566 -5.5566 -5.4871 -5.4871 -4.6358 -4.6358 -3.6825 -3.6825 -3.5668 -3.5668 -3.5157 -3.5157 -3.1244 -3.1244 -2.9922 -2.9922 -2.9403 -2.9403 -2.9045 -2.9045 -2.7676 -2.7676 -2.6786 -2.6786 -2.3444 -2.3444 -2.3185 -2.3185 -2.2865 -2.2865 2.3568 2.3568 2.4066 2.4066 2.5451 2.5451 7.2522 7.2522 7.4383 7.4383 9.4250 9.4250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.1179 0.0000 ( 4855 PWs) bands (ev): -62.9015 -62.9015 -38.8848 -38.8848 -36.4790 -36.4790 -36.4789 -36.4789 -22.6848 -22.6848 -22.6620 -22.6620 -22.6545 -22.6545 -21.6492 -21.6492 -21.4894 -21.4894 -21.4685 -21.4685 -6.4350 -6.4350 -6.3464 -6.3464 -5.6259 -5.6259 -5.5997 -5.5997 -5.5429 -5.5429 -4.9009 -4.9009 -3.4820 -3.4820 -3.4044 -3.4044 -3.3743 -3.3743 -3.1846 -3.1846 -3.1569 -3.1569 -3.1343 -3.1343 -2.7384 -2.7384 -2.6454 -2.6454 -2.5133 -2.5133 -2.2781 -2.2781 -2.2468 -2.2468 -2.2380 -2.2380 2.4044 2.4044 2.4259 2.4259 2.5709 2.5709 7.2198 7.2198 7.3354 7.3354 7.4025 7.4025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.1179 0.2041 ( 4865 PWs) bands (ev): -62.9016 -62.9016 -38.8849 -38.8849 -36.4791 -36.4791 -36.4789 -36.4789 -22.6837 -22.6837 -22.6804 -22.6804 -22.6091 -22.6091 -21.6716 -21.6716 -21.5094 -21.5094 -21.4602 -21.4602 -6.4832 -6.4832 -6.2301 -6.2301 -5.6160 -5.6160 -5.5978 -5.5978 -5.5455 -5.5455 -4.7811 -4.7811 -3.6066 -3.6066 -3.4272 -3.4272 -3.3962 -3.3962 -3.1437 -3.1437 -3.1010 -3.1010 -3.0693 -3.0693 -3.0223 -3.0223 -2.5691 -2.5691 -2.4949 -2.4949 -2.3038 -2.3038 -2.2784 -2.2784 -2.2348 -2.2348 2.3925 2.3925 2.4178 2.4178 2.5625 2.5625 7.2082 7.2082 7.3511 7.3511 7.7514 7.7514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.1179 0.4082 ( 4859 PWs) bands (ev): -62.9015 -62.9015 -38.8849 -38.8849 -36.4792 -36.4792 -36.4790 -36.4790 -22.6824 -22.6824 -22.6578 -22.6578 -22.5800 -22.5800 -21.6994 -21.6994 -21.5342 -21.5342 -21.4728 -21.4728 -6.4446 -6.4446 -6.1219 -6.1219 -5.6372 -5.6372 -5.5945 -5.5945 -5.4984 -5.4984 -4.5724 -4.5724 -3.7665 -3.7665 -3.5150 -3.5150 -3.4547 -3.4547 -3.2175 -3.2175 -3.0601 -3.0601 -2.9873 -2.9873 -2.9567 -2.9567 -2.7100 -2.7100 -2.5410 -2.5410 -2.3481 -2.3481 -2.3177 -2.3177 -2.2627 -2.2627 2.3584 2.3584 2.4029 2.4029 2.5491 2.5491 7.2152 7.2152 7.5255 7.5255 8.4999 8.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.1179-0.6124 ( 4832 PWs) bands (ev): -62.9013 -62.9013 -38.8849 -38.8849 -36.4792 -36.4792 -36.4790 -36.4790 -22.6826 -22.6826 -22.6178 -22.6178 -22.5956 -22.5956 -21.7002 -21.7002 -21.5534 -21.5534 -21.4829 -21.4829 -6.3951 -6.3951 -6.0863 -6.0863 -5.6545 -5.6545 -5.5908 -5.5908 -5.4650 -5.4650 -4.5591 -4.5591 -3.6929 -3.6929 -3.5821 -3.5821 -3.4782 -3.4782 -3.2195 -3.2195 -3.0083 -3.0083 -2.9667 -2.9667 -2.9166 -2.9166 -2.9008 -2.9008 -2.5556 -2.5556 -2.3721 -2.3721 -2.3169 -2.3169 -2.2972 -2.2972 2.3391 2.3391 2.3931 2.3931 2.5446 2.5446 7.2487 7.2487 7.5848 7.5848 9.5732 9.5732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.1179 0.2041 ( 4875 PWs) bands (ev): -62.9016 -62.9016 -38.8850 -38.8850 -36.4793 -36.4793 -36.4790 -36.4790 -22.6816 -22.6816 -22.6111 -22.6111 -22.6063 -22.6063 -21.6993 -21.6993 -21.5526 -21.5526 -21.4822 -21.4822 -6.3789 -6.3789 -6.0645 -6.0645 -5.6753 -5.6753 -5.6122 -5.6122 -5.4901 -5.4901 -4.6103 -4.6103 -3.6384 -3.6384 -3.5585 -3.5585 -3.3997 -3.3997 -3.1477 -3.1477 -3.0925 -3.0925 -2.9984 -2.9984 -2.9702 -2.9702 -2.9159 -2.9159 -2.5334 -2.5334 -2.3572 -2.3572 -2.3044 -2.3044 -2.2859 -2.2859 2.3390 2.3390 2.3931 2.3931 2.5448 2.5448 7.3017 7.3017 7.6783 7.6783 8.1409 8.1409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.1179 0.4082 ( 4847 PWs) bands (ev): -62.9014 -62.9014 -38.8849 -38.8849 -36.4792 -36.4792 -36.4791 -36.4791 -22.6591 -22.6591 -22.6093 -22.6093 -22.5787 -22.5787 -21.7200 -21.7200 -21.5693 -21.5693 -21.5089 -21.5089 -6.2764 -6.2764 -5.9833 -5.9833 -5.6836 -5.6836 -5.6094 -5.6094 -5.4910 -5.4910 -4.4384 -4.4384 -3.7553 -3.7553 -3.5864 -3.5864 -3.4489 -3.4489 -3.2507 -3.2507 -3.0321 -3.0321 -2.9846 -2.9846 -2.9353 -2.9353 -2.9069 -2.9069 -2.6966 -2.6966 -2.3870 -2.3870 -2.3419 -2.3419 -2.3150 -2.3150 2.3155 2.3155 2.3741 2.3741 2.5236 2.5236 7.4181 7.4181 7.7219 7.7219 8.8906 8.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.1179 0.6124 ( 4856 PWs) bands (ev): -62.9015 -62.9015 -38.8850 -38.8850 -36.4793 -36.4793 -36.4791 -36.4791 -22.6163 -22.6163 -22.6160 -22.6160 -22.5915 -22.5915 -21.7208 -21.7208 -21.5591 -21.5591 -21.5479 -21.5479 -6.0845 -6.0845 -6.0813 -6.0813 -5.6872 -5.6872 -5.5732 -5.5732 -5.5331 -5.5331 -4.4384 -4.4384 -3.6623 -3.6623 -3.5759 -3.5759 -3.5071 -3.5071 -3.1506 -3.1506 -3.0863 -3.0863 -2.9658 -2.9658 -2.9519 -2.9519 -2.9029 -2.9029 -2.8854 -2.8854 -2.3823 -2.3823 -2.3505 -2.3505 -2.3504 -2.3504 2.3070 2.3070 2.3718 2.3718 2.5026 2.5026 7.6150 7.6150 7.6158 7.6158 9.8405 9.8405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.1179-0.0000 ( 4854 PWs) bands (ev): -62.9015 -62.9015 -38.8849 -38.8849 -36.4791 -36.4791 -36.4790 -36.4790 -22.6590 -22.6590 -22.6586 -22.6586 -22.6089 -22.6089 -21.6844 -21.6844 -21.5264 -21.5264 -21.4895 -21.4895 -6.3608 -6.3608 -6.1763 -6.1763 -5.6516 -5.6516 -5.6138 -5.6138 -5.5136 -5.5136 -4.7041 -4.7041 -3.6045 -3.6045 -3.4612 -3.4612 -3.4219 -3.4219 -3.1200 -3.1200 -3.0581 -3.0581 -3.0340 -3.0340 -3.0042 -3.0042 -2.7184 -2.7184 -2.6529 -2.6529 -2.3257 -2.3257 -2.2991 -2.2991 -2.2692 -2.2692 2.3603 2.3603 2.4024 2.4024 2.5462 2.5462 7.3574 7.3574 7.5208 7.5208 7.8938 7.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.2946 0.3062 ( 4847 PWs) bands (ev): -62.9014 -62.9014 -38.8849 -38.8849 -36.4792 -36.4792 -36.4791 -36.4791 -22.6591 -22.6591 -22.6093 -22.6093 -22.5787 -22.5787 -21.7200 -21.7200 -21.5693 -21.5693 -21.5089 -21.5089 -6.2764 -6.2764 -5.9833 -5.9833 -5.6836 -5.6836 -5.6094 -5.6094 -5.4910 -5.4910 -4.4384 -4.4384 -3.7553 -3.7553 -3.5864 -3.5864 -3.4489 -3.4489 -3.2507 -3.2507 -3.0321 -3.0321 -2.9846 -2.9846 -2.9353 -2.9353 -2.9069 -2.9069 -2.6966 -2.6966 -2.3870 -2.3870 -2.3419 -2.3419 -2.3150 -2.3150 2.3155 2.3155 2.3741 2.3741 2.5236 2.5236 7.4181 7.4181 7.7219 7.7219 8.8906 8.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.2946 0.5103 ( 4862 PWs) bands (ev): -62.9015 -62.9015 -38.8850 -38.8850 -36.4793 -36.4793 -36.4792 -36.4792 -22.6105 -22.6105 -22.5876 -22.5876 -22.5717 -22.5717 -21.7441 -21.7441 -21.5876 -21.5876 -21.5628 -21.5628 -6.0233 -6.0233 -5.8909 -5.8909 -5.6772 -5.6772 -5.6245 -5.6245 -5.5515 -5.5515 -4.2422 -4.2422 -3.7770 -3.7770 -3.6766 -3.6766 -3.5341 -3.5341 -3.2327 -3.2327 -3.0574 -3.0574 -2.9955 -2.9955 -2.9767 -2.9767 -2.9243 -2.9243 -2.8963 -2.8963 -2.4096 -2.4096 -2.3781 -2.3781 -2.3667 -2.3667 2.2990 2.2990 2.3387 2.3387 2.4798 2.4798 7.6948 7.6948 7.8177 7.8177 9.6443 9.6443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.2946-0.1021 ( 4859 PWs) bands (ev): -62.9015 -62.9015 -38.8849 -38.8849 -36.4792 -36.4792 -36.4790 -36.4790 -22.6824 -22.6824 -22.6578 -22.6578 -22.5800 -22.5800 -21.6993 -21.6993 -21.5342 -21.5342 -21.4728 -21.4728 -6.4447 -6.4447 -6.1219 -6.1219 -5.6372 -5.6372 -5.5945 -5.5945 -5.4984 -5.4984 -4.5723 -4.5723 -3.7665 -3.7665 -3.5150 -3.5150 -3.4547 -3.4547 -3.2175 -3.2175 -3.0601 -3.0601 -2.9873 -2.9873 -2.9567 -2.9567 -2.7100 -2.7100 -2.5410 -2.5410 -2.3480 -2.3480 -2.3177 -2.3177 -2.2627 -2.2627 2.3584 2.3584 2.4029 2.4029 2.5491 2.5491 7.2152 7.2152 7.5255 7.5255 8.4999 8.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.4714 0.4082 ( 4856 PWs) bands (ev): -62.9015 -62.9015 -38.8850 -38.8850 -36.4793 -36.4793 -36.4791 -36.4791 -22.6163 -22.6163 -22.6160 -22.6160 -22.5915 -22.5915 -21.7208 -21.7208 -21.5591 -21.5591 -21.5479 -21.5479 -6.0845 -6.0845 -6.0813 -6.0813 -5.6872 -5.6872 -5.5732 -5.5732 -5.5331 -5.5331 -4.4384 -4.4384 -3.6623 -3.6623 -3.5759 -3.5759 -3.5071 -3.5071 -3.1506 -3.1506 -3.0863 -3.0863 -2.9658 -2.9658 -2.9519 -2.9519 -2.9029 -2.9029 -2.8854 -2.8854 -2.3823 -2.3823 -2.3505 -2.3505 -2.3504 -2.3504 2.3070 2.3070 2.3718 2.3718 2.5026 2.5026 7.6150 7.6150 7.6158 7.6158 9.8405 9.8405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.4714 0.6124 ( 4862 PWs) bands (ev): -62.9015 -62.9015 -38.8850 -38.8850 -36.4793 -36.4793 -36.4792 -36.4792 -22.6105 -22.6105 -22.5876 -22.5876 -22.5717 -22.5717 -21.7441 -21.7441 -21.5876 -21.5876 -21.5628 -21.5628 -6.0233 -6.0233 -5.8909 -5.8909 -5.6772 -5.6772 -5.6245 -5.6245 -5.5515 -5.5515 -4.2422 -4.2422 -3.7770 -3.7770 -3.6766 -3.6766 -3.5341 -3.5341 -3.2327 -3.2327 -3.0574 -3.0574 -2.9955 -2.9955 -2.9767 -2.9767 -2.9243 -2.9243 -2.8963 -2.8963 -2.4096 -2.4096 -2.3781 -2.3781 -2.3667 -2.3667 2.2990 2.2990 2.3387 2.3387 2.4798 2.4798 7.6948 7.6948 7.8177 7.8177 9.6443 9.6443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.4714-0.2041 ( 4835 PWs) bands (ev): -62.9013 -62.9013 -38.8849 -38.8849 -36.4791 -36.4791 -36.4790 -36.4790 -22.6680 -22.6680 -22.6526 -22.6526 -22.6017 -22.6017 -21.6857 -21.6857 -21.5276 -21.5276 -21.4906 -21.4906 -6.3862 -6.3862 -6.2053 -6.2053 -5.6337 -5.6337 -5.5566 -5.5566 -5.4871 -5.4871 -4.6358 -4.6358 -3.6825 -3.6825 -3.5668 -3.5668 -3.5157 -3.5157 -3.1244 -3.1244 -2.9922 -2.9922 -2.9403 -2.9403 -2.9045 -2.9045 -2.7676 -2.7676 -2.6786 -2.6786 -2.3444 -2.3444 -2.3185 -2.3185 -2.2865 -2.2865 2.3568 2.3568 2.4066 2.4066 2.5451 2.5451 7.2522 7.2522 7.4383 7.4383 9.4250 9.4250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.4714-0.0000 ( 4825 PWs) bands (ev): -62.9013 -62.9013 -38.8848 -38.8848 -36.4791 -36.4791 -36.4790 -36.4790 -22.6918 -22.6918 -22.6736 -22.6736 -22.6022 -22.6022 -21.6732 -21.6732 -21.5109 -21.5109 -21.4615 -21.4615 -6.5141 -6.5141 -6.2666 -6.2666 -5.5708 -5.5708 -5.5517 -5.5517 -5.4979 -5.4979 -4.6999 -4.6999 -3.7049 -3.7049 -3.5850 -3.5850 -3.5553 -3.5553 -3.1320 -3.1320 -2.9918 -2.9918 -2.9424 -2.9424 -2.9132 -2.9132 -2.6087 -2.6087 -2.5315 -2.5315 -2.3269 -2.3269 -2.3013 -2.3013 -2.2557 -2.2557 2.3924 2.3924 2.4176 2.4176 2.5617 2.5617 7.0810 7.0810 7.3417 7.3417 9.2538 9.2538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.4125-0.1021 ( 4847 PWs) bands (ev): -62.9014 -62.9014 -38.8849 -38.8849 -36.4792 -36.4792 -36.4791 -36.4791 -22.6591 -22.6591 -22.6093 -22.6093 -22.5787 -22.5787 -21.7200 -21.7200 -21.5694 -21.5694 -21.5089 -21.5089 -6.2764 -6.2764 -5.9833 -5.9833 -5.6836 -5.6836 -5.6094 -5.6094 -5.4910 -5.4910 -4.4384 -4.4384 -3.7553 -3.7553 -3.5864 -3.5864 -3.4489 -3.4489 -3.2507 -3.2507 -3.0321 -3.0321 -2.9846 -2.9846 -2.9353 -2.9353 -2.9069 -2.9069 -2.6966 -2.6966 -2.3870 -2.3870 -2.3419 -2.3419 -2.3150 -2.3150 2.3155 2.3155 2.3741 2.3741 2.5236 2.5236 7.4181 7.4181 7.7219 7.7219 8.8906 8.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.4125 0.3062 ( 4835 PWs) bands (ev): -62.9013 -62.9013 -38.8849 -38.8849 -36.4791 -36.4791 -36.4790 -36.4790 -22.6680 -22.6680 -22.6525 -22.6525 -22.6017 -22.6017 -21.6857 -21.6857 -21.5276 -21.5276 -21.4906 -21.4906 -6.3861 -6.3861 -6.2053 -6.2053 -5.6337 -5.6337 -5.5566 -5.5566 -5.4871 -5.4871 -4.6358 -4.6358 -3.6825 -3.6825 -3.5668 -3.5668 -3.5157 -3.5157 -3.1244 -3.1244 -2.9922 -2.9922 -2.9403 -2.9403 -2.9045 -2.9045 -2.7676 -2.7676 -2.6786 -2.6786 -2.3444 -2.3444 -2.3185 -2.3185 -2.2865 -2.2865 2.3568 2.3568 2.4066 2.4066 2.5451 2.5451 7.2522 7.2522 7.4383 7.4383 9.4250 9.4250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.4125-0.7144 ( 4826 PWs) bands (ev): -62.9013 -62.9013 -38.8849 -38.8849 -36.4791 -36.4791 -36.4790 -36.4790 -22.6894 -22.6894 -22.6725 -22.6725 -22.6311 -22.6311 -21.6515 -21.6515 -21.4916 -21.4916 -21.4706 -21.4706 -6.4826 -6.4826 -6.3974 -6.3974 -5.5575 -5.5575 -5.5298 -5.5298 -5.4701 -5.4701 -4.7869 -4.7869 -3.7109 -3.7109 -3.6366 -3.6366 -3.6106 -3.6106 -2.9509 -2.9509 -2.9298 -2.9298 -2.9007 -2.9007 -2.8227 -2.8227 -2.7065 -2.7065 -2.5660 -2.5660 -2.3114 -2.3114 -2.2798 -2.2798 -2.2704 -2.2704 2.4041 2.4041 2.4257 2.4257 2.5697 2.5697 7.0923 7.0923 7.1906 7.1906 10.2406 10.2408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.2357 0.0000 ( 4875 PWs) bands (ev): -62.9016 -62.9016 -38.8850 -38.8850 -36.4793 -36.4793 -36.4790 -36.4790 -22.6816 -22.6816 -22.6111 -22.6111 -22.6063 -22.6063 -21.6993 -21.6993 -21.5526 -21.5526 -21.4822 -21.4822 -6.3788 -6.3788 -6.0645 -6.0645 -5.6753 -5.6753 -5.6122 -5.6122 -5.4901 -5.4901 -4.6103 -4.6103 -3.6384 -3.6384 -3.5585 -3.5585 -3.3997 -3.3997 -3.1477 -3.1477 -3.0925 -3.0925 -2.9984 -2.9984 -2.9702 -2.9702 -2.9159 -2.9159 -2.5334 -2.5334 -2.3572 -2.3572 -2.3044 -2.3044 -2.2859 -2.2859 2.3390 2.3390 2.3931 2.3931 2.5448 2.5448 7.3017 7.3017 7.6783 7.6783 8.1409 8.1409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.2357 0.2041 ( 4859 PWs) bands (ev): -62.9015 -62.9015 -38.8849 -38.8849 -36.4792 -36.4792 -36.4790 -36.4790 -22.6824 -22.6824 -22.6578 -22.6578 -22.5800 -22.5800 -21.6994 -21.6994 -21.5342 -21.5342 -21.4728 -21.4728 -6.4446 -6.4446 -6.1219 -6.1219 -5.6372 -5.6372 -5.5945 -5.5945 -5.4984 -5.4984 -4.5724 -4.5724 -3.7665 -3.7665 -3.5150 -3.5150 -3.4547 -3.4547 -3.2175 -3.2175 -3.0601 -3.0601 -2.9873 -2.9873 -2.9567 -2.9567 -2.7100 -2.7100 -2.5410 -2.5410 -2.3481 -2.3481 -2.3177 -2.3177 -2.2627 -2.2627 2.3584 2.3584 2.4029 2.4029 2.5491 2.5491 7.2152 7.2152 7.5255 7.5255 8.4999 8.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.2357 0.4082 ( 4825 PWs) bands (ev): -62.9013 -62.9013 -38.8848 -38.8848 -36.4791 -36.4791 -36.4790 -36.4790 -22.6918 -22.6918 -22.6736 -22.6736 -22.6022 -22.6022 -21.6732 -21.6732 -21.5109 -21.5109 -21.4615 -21.4615 -6.5141 -6.5141 -6.2666 -6.2666 -5.5708 -5.5708 -5.5517 -5.5517 -5.4979 -5.4979 -4.6999 -4.6999 -3.7049 -3.7049 -3.5850 -3.5850 -3.5553 -3.5553 -3.1320 -3.1320 -2.9918 -2.9918 -2.9424 -2.9424 -2.9132 -2.9132 -2.6087 -2.6087 -2.5315 -2.5315 -2.3269 -2.3269 -2.3013 -2.3013 -2.2557 -2.2557 2.3924 2.3924 2.4176 2.4176 2.5617 2.5617 7.0810 7.0810 7.3417 7.3417 9.2538 9.2538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.2357-0.6124 ( 4826 PWs) bands (ev): -62.9013 -62.9013 -38.8849 -38.8849 -36.4791 -36.4791 -36.4790 -36.4790 -22.6894 -22.6894 -22.6725 -22.6725 -22.6311 -22.6311 -21.6515 -21.6515 -21.4916 -21.4916 -21.4706 -21.4706 -6.4826 -6.4826 -6.3974 -6.3974 -5.5575 -5.5575 -5.5298 -5.5298 -5.4701 -5.4701 -4.7869 -4.7869 -3.7109 -3.7109 -3.6366 -3.6366 -3.6106 -3.6106 -2.9509 -2.9509 -2.9297 -2.9297 -2.9007 -2.9007 -2.8227 -2.8227 -2.7065 -2.7065 -2.5660 -2.5660 -2.3114 -2.3114 -2.2798 -2.2798 -2.2704 -2.2704 2.4041 2.4041 2.4257 2.4257 2.5697 2.5697 7.0923 7.0923 7.1906 7.1906 10.2406 10.2409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.0589 0.1021 ( 4854 PWs) bands (ev): -62.9015 -62.9015 -38.8849 -38.8849 -36.4791 -36.4791 -36.4790 -36.4790 -22.6590 -22.6590 -22.6586 -22.6586 -22.6090 -22.6090 -21.6844 -21.6844 -21.5264 -21.5264 -21.4895 -21.4895 -6.3608 -6.3608 -6.1763 -6.1763 -5.6516 -5.6516 -5.6138 -5.6138 -5.5136 -5.5136 -4.7041 -4.7041 -3.6045 -3.6045 -3.4612 -3.4612 -3.4219 -3.4219 -3.1200 -3.1200 -3.0581 -3.0581 -3.0340 -3.0340 -3.0043 -3.0043 -2.7184 -2.7184 -2.6529 -2.6529 -2.3257 -2.3257 -2.2991 -2.2991 -2.2692 -2.2692 2.3603 2.3603 2.4024 2.4024 2.5462 2.5462 7.3574 7.3574 7.5208 7.5208 7.8938 7.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.0589 0.3062 ( 4859 PWs) bands (ev): -62.9015 -62.9015 -38.8849 -38.8849 -36.4792 -36.4792 -36.4790 -36.4790 -22.6824 -22.6824 -22.6578 -22.6578 -22.5800 -22.5800 -21.6994 -21.6994 -21.5342 -21.5342 -21.4728 -21.4728 -6.4446 -6.4446 -6.1219 -6.1219 -5.6372 -5.6372 -5.5945 -5.5945 -5.4984 -5.4984 -4.5723 -4.5723 -3.7665 -3.7665 -3.5150 -3.5150 -3.4547 -3.4547 -3.2175 -3.2175 -3.0601 -3.0601 -2.9873 -2.9873 -2.9567 -2.9567 -2.7100 -2.7100 -2.5410 -2.5410 -2.3480 -2.3480 -2.3177 -2.3177 -2.2627 -2.2627 2.3584 2.3584 2.4029 2.4029 2.5491 2.5491 7.2152 7.2152 7.5255 7.5255 8.4999 8.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.0589 0.5103 ( 4835 PWs) bands (ev): -62.9013 -62.9013 -38.8849 -38.8849 -36.4791 -36.4791 -36.4790 -36.4790 -22.6680 -22.6680 -22.6525 -22.6525 -22.6017 -22.6017 -21.6857 -21.6857 -21.5276 -21.5276 -21.4906 -21.4906 -6.3861 -6.3861 -6.2053 -6.2053 -5.6337 -5.6337 -5.5566 -5.5566 -5.4871 -5.4871 -4.6358 -4.6358 -3.6825 -3.6825 -3.5668 -3.5668 -3.5157 -3.5157 -3.1244 -3.1244 -2.9922 -2.9922 -2.9403 -2.9403 -2.9045 -2.9045 -2.7676 -2.7676 -2.6786 -2.6786 -2.3444 -2.3444 -2.3185 -2.3185 -2.2865 -2.2865 2.3568 2.3568 2.4066 2.4066 2.5451 2.5451 7.2522 7.2522 7.4383 7.4383 9.4250 9.4250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.1768-0.3062 ( 4842 PWs) bands (ev): -62.9014 -62.9014 -38.8849 -38.8849 -36.4793 -36.4793 -36.4790 -36.4790 -22.6817 -22.6817 -22.5875 -22.5875 -22.5734 -22.5734 -21.7292 -21.7292 -21.5861 -21.5861 -21.4873 -21.4873 -6.3546 -6.3546 -5.8910 -5.8910 -5.7000 -5.7000 -5.6156 -5.6156 -5.4594 -5.4594 -4.3485 -4.3485 -3.7929 -3.7929 -3.7004 -3.7004 -3.4105 -3.4105 -3.3782 -3.3782 -3.0537 -3.0537 -2.9912 -2.9912 -2.9207 -2.9207 -2.9006 -2.9006 -2.5401 -2.5401 -2.4104 -2.4104 -2.3394 -2.3394 -2.3114 -2.3114 2.3050 2.3050 2.3699 2.3699 2.5374 2.5374 7.3205 7.3205 7.8174 7.8174 9.3252 9.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.1768-0.1021 ( 4847 PWs) bands (ev): -62.9014 -62.9014 -38.8849 -38.8849 -36.4792 -36.4792 -36.4791 -36.4791 -22.6591 -22.6591 -22.6093 -22.6093 -22.5787 -22.5787 -21.7200 -21.7200 -21.5693 -21.5693 -21.5089 -21.5089 -6.2764 -6.2764 -5.9833 -5.9833 -5.6836 -5.6836 -5.6094 -5.6094 -5.4910 -5.4910 -4.4384 -4.4384 -3.7553 -3.7553 -3.5864 -3.5864 -3.4489 -3.4489 -3.2507 -3.2507 -3.0321 -3.0321 -2.9846 -2.9846 -2.9353 -2.9353 -2.9069 -2.9069 -2.6966 -2.6966 -2.3870 -2.3870 -2.3419 -2.3419 -2.3150 -2.3150 2.3155 2.3155 2.3741 2.3741 2.5236 2.5236 7.4181 7.4181 7.7219 7.7219 8.8906 8.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.0000-0.2041 ( 4847 PWs) bands (ev): -62.9014 -62.9014 -38.8849 -38.8849 -36.4792 -36.4792 -36.4791 -36.4791 -22.6591 -22.6591 -22.6093 -22.6093 -22.5787 -22.5787 -21.7200 -21.7200 -21.5693 -21.5693 -21.5089 -21.5089 -6.2764 -6.2764 -5.9833 -5.9833 -5.6836 -5.6836 -5.6094 -5.6094 -5.4910 -5.4910 -4.4384 -4.4384 -3.7553 -3.7553 -3.5864 -3.5864 -3.4489 -3.4489 -3.2507 -3.2507 -3.0321 -3.0321 -2.9846 -2.9846 -2.9353 -2.9353 -2.9069 -2.9069 -2.6966 -2.6966 -2.3870 -2.3870 -2.3419 -2.3419 -2.3150 -2.3150 2.3155 2.3155 2.3741 2.3741 2.5236 2.5236 7.4181 7.4181 7.7219 7.7219 8.8906 8.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.0000 0.0000 ( 4852 PWs) bands (ev): -62.9015 -62.9015 -38.8850 -38.8850 -36.4792 -36.4792 -36.4791 -36.4791 -22.6129 -22.6129 -22.6127 -22.6127 -22.5999 -22.5999 -21.7203 -21.7203 -21.5582 -21.5582 -21.5480 -21.5480 -6.0732 -6.0732 -6.0717 -6.0717 -5.6656 -5.6656 -5.6405 -5.6405 -5.5185 -5.5185 -4.4696 -4.4696 -3.6390 -3.6390 -3.5349 -3.5349 -3.5325 -3.5325 -3.0976 -3.0976 -3.0433 -3.0433 -2.9862 -2.9862 -2.9780 -2.9780 -2.9273 -2.9273 -2.9166 -2.9166 -2.3762 -2.3762 -2.3473 -2.3473 -2.3381 -2.3381 2.3160 2.3160 2.3605 2.3605 2.5048 2.5048 7.6601 7.6601 7.6618 7.6618 8.5900 8.5900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.0000-0.8165 ( 4832 PWs) bands (ev): -62.9013 -62.9013 -38.8849 -38.8849 -36.4792 -36.4792 -36.4790 -36.4790 -22.6826 -22.6826 -22.6178 -22.6178 -22.5956 -22.5956 -21.7002 -21.7002 -21.5534 -21.5534 -21.4829 -21.4829 -6.3951 -6.3951 -6.0863 -6.0863 -5.6545 -5.6545 -5.5908 -5.5908 -5.4650 -5.4650 -4.5591 -4.5591 -3.6929 -3.6929 -3.5821 -3.5821 -3.4782 -3.4782 -3.2195 -3.2195 -3.0083 -3.0083 -2.9667 -2.9667 -2.9166 -2.9166 -2.9008 -2.9008 -2.5557 -2.5557 -2.3721 -2.3721 -2.3169 -2.3169 -2.2972 -2.2972 2.3391 2.3391 2.3931 2.3931 2.5446 2.5446 7.2487 7.2487 7.5848 7.5848 9.5732 9.5732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.0000-0.6124 ( 4835 PWs) bands (ev): -62.9013 -62.9013 -38.8849 -38.8849 -36.4791 -36.4791 -36.4790 -36.4790 -22.6680 -22.6680 -22.6526 -22.6526 -22.6017 -22.6017 -21.6857 -21.6857 -21.5276 -21.5276 -21.4906 -21.4906 -6.3862 -6.3862 -6.2053 -6.2053 -5.6337 -5.6337 -5.5566 -5.5566 -5.4871 -5.4871 -4.6358 -4.6358 -3.6825 -3.6825 -3.5668 -3.5668 -3.5157 -3.5157 -3.1244 -3.1244 -2.9922 -2.9922 -2.9403 -2.9403 -2.9045 -2.9045 -2.7676 -2.7676 -2.6786 -2.6786 -2.3444 -2.3444 -2.3185 -2.3185 -2.2865 -2.2865 2.3568 2.3568 2.4066 2.4066 2.5451 2.5451 7.2522 7.2522 7.4383 7.4383 9.4250 9.4250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.1768-0.1021 ( 4847 PWs) bands (ev): -62.9014 -62.9014 -38.8849 -38.8849 -36.4792 -36.4792 -36.4791 -36.4791 -22.6591 -22.6591 -22.6093 -22.6093 -22.5787 -22.5787 -21.7200 -21.7200 -21.5694 -21.5694 -21.5089 -21.5089 -6.2764 -6.2764 -5.9833 -5.9833 -5.6836 -5.6836 -5.6094 -5.6094 -5.4910 -5.4910 -4.4384 -4.4384 -3.7553 -3.7553 -3.5864 -3.5864 -3.4489 -3.4489 -3.2507 -3.2507 -3.0321 -3.0321 -2.9846 -2.9846 -2.9353 -2.9353 -2.9069 -2.9069 -2.6966 -2.6966 -2.3870 -2.3870 -2.3419 -2.3419 -2.3150 -2.3150 2.3155 2.3155 2.3741 2.3741 2.5236 2.5236 7.4181 7.4181 7.7219 7.7219 8.8906 8.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.1768 0.3062 ( 4835 PWs) bands (ev): -62.9013 -62.9013 -38.8849 -38.8849 -36.4791 -36.4791 -36.4790 -36.4790 -22.6680 -22.6680 -22.6525 -22.6525 -22.6017 -22.6017 -21.6857 -21.6857 -21.5276 -21.5276 -21.4906 -21.4906 -6.3861 -6.3861 -6.2053 -6.2053 -5.6337 -5.6337 -5.5566 -5.5566 -5.4871 -5.4871 -4.6358 -4.6358 -3.6825 -3.6825 -3.5668 -3.5668 -3.5157 -3.5157 -3.1244 -3.1244 -2.9922 -2.9922 -2.9403 -2.9403 -2.9045 -2.9045 -2.7676 -2.7676 -2.6786 -2.6786 -2.3444 -2.3444 -2.3185 -2.3185 -2.2865 -2.2865 2.3568 2.3568 2.4066 2.4066 2.5451 2.5451 7.2522 7.2522 7.4383 7.4383 9.4250 9.4250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.1768-0.7144 ( 4826 PWs) bands (ev): -62.9013 -62.9013 -38.8849 -38.8849 -36.4791 -36.4791 -36.4790 -36.4790 -22.6894 -22.6894 -22.6725 -22.6725 -22.6311 -22.6311 -21.6515 -21.6515 -21.4916 -21.4916 -21.4706 -21.4706 -6.4826 -6.4826 -6.3974 -6.3974 -5.5575 -5.5575 -5.5298 -5.5298 -5.4701 -5.4701 -4.7869 -4.7869 -3.7109 -3.7109 -3.6366 -3.6366 -3.6106 -3.6106 -2.9509 -2.9509 -2.9298 -2.9298 -2.9007 -2.9007 -2.8227 -2.8227 -2.7065 -2.7065 -2.5660 -2.5660 -2.3114 -2.3114 -2.2798 -2.2798 -2.2704 -2.2704 2.4041 2.4041 2.4257 2.4257 2.5697 2.5697 7.0923 7.0923 7.1906 7.1906 10.2406 10.2408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.7071-0.6124 ( 4842 PWs) bands (ev): -62.9014 -62.9014 -38.8849 -38.8849 -36.4793 -36.4793 -36.4790 -36.4790 -22.6816 -22.6816 -22.5876 -22.5876 -22.5734 -22.5734 -21.7292 -21.7292 -21.5861 -21.5861 -21.4873 -21.4873 -6.3546 -6.3546 -5.8910 -5.8910 -5.7000 -5.7000 -5.6156 -5.6156 -5.4594 -5.4594 -4.3485 -4.3485 -3.7929 -3.7929 -3.7004 -3.7004 -3.4105 -3.4105 -3.3782 -3.3782 -3.0537 -3.0537 -2.9912 -2.9912 -2.9208 -2.9208 -2.9006 -2.9006 -2.5400 -2.5400 -2.4104 -2.4104 -2.3394 -2.3394 -2.3114 -2.3114 2.3050 2.3050 2.3699 2.3699 2.5374 2.5374 7.3205 7.3205 7.8174 7.8174 9.3252 9.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.7071-0.4082 ( 4832 PWs) bands (ev): -62.9013 -62.9013 -38.8849 -38.8849 -36.4792 -36.4792 -36.4790 -36.4790 -22.6826 -22.6826 -22.6178 -22.6178 -22.5956 -22.5956 -21.7002 -21.7002 -21.5534 -21.5534 -21.4829 -21.4829 -6.3951 -6.3951 -6.0863 -6.0863 -5.6545 -5.6545 -5.5908 -5.5908 -5.4650 -5.4650 -4.5591 -4.5591 -3.6929 -3.6929 -3.5821 -3.5821 -3.4782 -3.4782 -3.2195 -3.2195 -3.0083 -3.0083 -2.9667 -2.9667 -2.9166 -2.9166 -2.9008 -2.9008 -2.5556 -2.5556 -2.3721 -2.3721 -2.3169 -2.3169 -2.2972 -2.2972 2.3391 2.3391 2.3931 2.3931 2.5446 2.5446 7.2487 7.2487 7.5848 7.5848 9.5732 9.5732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.7071-0.2041 ( 4826 PWs) bands (ev): -62.9013 -62.9013 -38.8849 -38.8849 -36.4791 -36.4791 -36.4790 -36.4790 -22.6894 -22.6894 -22.6725 -22.6725 -22.6311 -22.6311 -21.6515 -21.6515 -21.4916 -21.4916 -21.4706 -21.4706 -6.4826 -6.4826 -6.3974 -6.3974 -5.5575 -5.5575 -5.5298 -5.5298 -5.4701 -5.4701 -4.7869 -4.7869 -3.7109 -3.7109 -3.6366 -3.6366 -3.6106 -3.6106 -2.9509 -2.9509 -2.9297 -2.9297 -2.9007 -2.9007 -2.8227 -2.8227 -2.7065 -2.7065 -2.5660 -2.5660 -2.3114 -2.3114 -2.2798 -2.2798 -2.2704 -2.2704 2.4041 2.4041 2.4257 2.4257 2.5697 2.5697 7.0923 7.0923 7.1906 7.1906 10.2406 10.2407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.7071-1.2247 ( 4874 PWs) bands (ev): -62.9016 -62.9016 -38.8850 -38.8850 -36.4791 -36.4791 -36.4791 -36.4791 -22.6975 -22.6975 -22.6975 -22.6975 -22.6428 -22.6428 -21.6318 -21.6318 -21.4623 -21.4623 -21.4623 -21.4623 -6.5286 -6.5286 -6.5286 -6.5286 -5.5072 -5.5072 -5.5072 -5.5072 -5.4540 -5.4540 -4.8622 -4.8622 -3.7581 -3.7581 -3.6924 -3.6924 -3.6924 -3.6924 -2.9229 -2.9229 -2.9229 -2.9229 -2.8914 -2.8914 -2.6786 -2.6786 -2.5444 -2.5444 -2.5444 -2.5444 -2.2914 -2.2914 -2.2587 -2.2587 -2.2587 -2.2587 2.4352 2.4352 2.4352 2.4352 2.5876 2.5876 7.0095 7.0095 7.0095 7.0095 10.8061 10.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 1.6182 ev ! total energy = -432.13892320 Ry Harris-Foulkes estimate = -432.13892321 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -343.31803928 Ry hartree contribution = 191.01834186 Ry xc contribution = -76.64321010 Ry ewald contribution = -203.19601569 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file MoF6.save init_run : 3.30s CPU 3.42s WALL ( 1 calls) electrons : 96.11s CPU 98.28s WALL ( 1 calls) Called by init_run: wfcinit : 2.88s CPU 2.92s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 81.58s CPU 83.42s WALL ( 10 calls) sum_band : 14.06s CPU 14.25s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 0.37s CPU 0.40s WALL ( 11 calls) mix_rho : 0.04s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 1428 calls) cegterg : 79.43s CPU 80.48s WALL ( 680 calls) Called by sum_band: sum_band:bec : 1.13s CPU 1.14s WALL ( 680 calls) addusdens : 0.30s CPU 0.31s WALL ( 10 calls) Called by *egterg: h_psi : 58.17s CPU 59.08s WALL ( 2202 calls) s_psi : 2.01s CPU 1.99s WALL ( 2202 calls) g_psi : 0.15s CPU 0.11s WALL ( 1454 calls) cdiaghg : 13.76s CPU 13.92s WALL ( 2134 calls) cegterg:over : 2.42s CPU 2.46s WALL ( 1454 calls) cegterg:upda : 1.71s CPU 1.73s WALL ( 1454 calls) cegterg:last : 0.82s CPU 0.85s WALL ( 680 calls) cdiaghg:chol : 0.82s CPU 0.81s WALL ( 2134 calls) cdiaghg:inve : 0.45s CPU 0.48s WALL ( 2134 calls) cdiaghg:para : 0.76s CPU 0.85s WALL ( 4268 calls) Called by h_psi: h_psi:vloc : 52.91s CPU 53.73s WALL ( 2202 calls) h_psi:vnl : 5.03s CPU 5.13s WALL ( 2202 calls) add_vuspsi : 2.35s CPU 2.33s WALL ( 2202 calls) General routines calbec : 3.62s CPU 3.76s WALL ( 2882 calls) fft : 0.11s CPU 0.10s WALL ( 325 calls) ffts : 0.01s CPU 0.02s WALL ( 84 calls) fftw : 59.94s CPU 60.90s WALL ( 547552 calls) interpolate : 0.06s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 20.81s CPU 21.01s WALL ( 547961 calls) PWSCF : 1m44.79s CPU 1m52.30s WALL This run was terminated on: 18: 3:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=