Program PWSCF v.5.1.1 starts on 28Jun2015 at 0:25:24 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 23 7 1732 865 139 Max 37 24 8 1741 882 145 Sum 1775 1121 341 83393 41825 6887 bravais-lattice index = 14 lattice parameter (alat) = 8.5841 a.u. unit-cell volume = 875.3799 (a.u.)^3 number of atoms/cell = 8 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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.584126 celldm(2)= 1.000000 celldm(3)= 1.455138 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.309032 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.309032 0.951052 0.000000 ) a(3) = ( 0.000000 0.000000 1.455138 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.324937 -0.000000 ) b(2) = ( 0.000000 1.051468 -0.000000 ) b(3) = ( 0.000000 0.000000 0.687220 ) PseudoPot. # 1 for F read from file: /home/autes/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 Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Br 7.00 79.90400 Br( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7275691 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1718050), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3436100), wk = 0.0069444 k( 4) = ( 0.0000000 0.1752446 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1752446 0.1718050), wk = 0.0277778 k( 6) = ( 0.0000000 0.1752446 -0.3436100), wk = 0.0138889 k( 7) = ( 0.0000000 0.3504892 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3504892 0.1718050), wk = 0.0277778 k( 9) = ( 0.0000000 0.3504892 -0.3436100), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5257338 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5257338 0.1718050), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5257338 -0.3436100), wk = 0.0069444 k( 13) = ( 0.1666667 0.0541562 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0541562 0.1718050), wk = 0.0277778 k( 15) = ( 0.1666667 0.0541562 -0.3436100), wk = 0.0138889 k( 16) = ( 0.1666667 0.2294007 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.2294007 0.1718050), wk = 0.0277778 k( 18) = ( 0.1666667 0.2294007 -0.3436100), wk = 0.0138889 k( 19) = ( 0.1666667 0.4046453 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.4046453 0.1718050), wk = 0.0277778 k( 21) = ( 0.1666667 0.4046453 -0.3436100), wk = 0.0138889 k( 22) = ( 0.1666667 -0.4715776 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.4715776 0.1718050), wk = 0.0277778 k( 24) = ( 0.1666667 -0.4715776 -0.3436100), wk = 0.0138889 k( 25) = ( 0.1666667 -0.2963330 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.2963330 0.1718050), wk = 0.0277778 k( 27) = ( 0.1666667 -0.2963330 -0.3436100), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1210884 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1210884 0.1718050), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1210884 -0.3436100), wk = 0.0138889 k( 31) = ( 0.3333333 0.1083123 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.1083123 0.1718050), wk = 0.0277778 k( 33) = ( 0.3333333 0.1083123 -0.3436100), wk = 0.0138889 k( 34) = ( 0.3333333 0.2835569 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.2835569 0.1718050), wk = 0.0277778 k( 36) = ( 0.3333333 0.2835569 -0.3436100), wk = 0.0138889 k( 37) = ( 0.3333333 0.4588015 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.4588015 0.1718050), wk = 0.0277778 k( 39) = ( 0.3333333 0.4588015 -0.3436100), wk = 0.0138889 k( 40) = ( 0.3333333 -0.4174215 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.4174215 0.1718050), wk = 0.0277778 k( 42) = ( 0.3333333 -0.4174215 -0.3436100), wk = 0.0138889 k( 43) = ( 0.3333333 -0.2421769 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.2421769 0.1718050), wk = 0.0277778 k( 45) = ( 0.3333333 -0.2421769 -0.3436100), wk = 0.0138889 k( 46) = ( 0.3333333 -0.0669323 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.0669323 0.1718050), wk = 0.0277778 k( 48) = ( 0.3333333 -0.0669323 -0.3436100), wk = 0.0138889 k( 49) = ( -0.5000000 -0.1624685 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.1624685 0.1718050), wk = 0.0138889 k( 51) = ( -0.5000000 -0.1624685 -0.3436100), wk = 0.0069444 k( 52) = ( -0.5000000 0.0127761 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 0.0127761 0.1718050), wk = 0.0277778 k( 54) = ( -0.5000000 0.0127761 -0.3436100), wk = 0.0138889 k( 55) = ( -0.5000000 0.1880207 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.1880207 0.1718050), wk = 0.0277778 k( 57) = ( -0.5000000 0.1880207 -0.3436100), wk = 0.0138889 k( 58) = ( -0.5000000 -0.6882022 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.6882022 0.1718050), wk = 0.0138889 k( 60) = ( -0.5000000 -0.6882022 -0.3436100), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 13) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0277778 k( 15) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 19) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 24) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0277778 k( 33) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0138889 k( 34) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0277778 k( 36) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 39) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 40) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 42) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 43) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0277778 k( 45) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0277778 k( 48) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 51) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0277778 k( 54) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 55) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0277778 k( 57) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 60) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 83393 G-vectors FFT dimensions: ( 50, 50, 72) Smooth grid: 41825 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 232, 68) NL pseudopotentials 0.20 Mb ( 116, 112) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1737) G-vector shells 0.01 Mb ( 887) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.96 Mb ( 232, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.23 Mb ( 112, 2, 68) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.99995, renormalised to 56.00000 Starting wfc are 64 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 67.9 secs per-process dynamical memory: 35.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 99.1 secs total energy = -351.24943592 Ry Harris-Foulkes estimate = -351.88361331 Ry estimated scf accuracy < 1.45973367 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-03, avg # of iterations = 2.0 total cpu time spent up to now is 118.9 secs total energy = -351.43592617 Ry Harris-Foulkes estimate = -351.46548242 Ry estimated scf accuracy < 0.10418728 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 2.2 total cpu time spent up to now is 139.0 secs total energy = -351.43558783 Ry Harris-Foulkes estimate = -351.44460220 Ry estimated scf accuracy < 0.03128835 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.2 total cpu time spent up to now is 155.4 secs total energy = -351.43631475 Ry Harris-Foulkes estimate = -351.43708462 Ry estimated scf accuracy < 0.00415435 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-06, avg # of iterations = 3.1 total cpu time spent up to now is 175.4 secs total energy = -351.43650393 Ry Harris-Foulkes estimate = -351.43656497 Ry estimated scf accuracy < 0.00040619 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.25E-07, avg # of iterations = 2.1 total cpu time spent up to now is 194.5 secs total energy = -351.43653742 Ry Harris-Foulkes estimate = -351.43654356 Ry estimated scf accuracy < 0.00003155 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 215.8 secs total energy = -351.43654509 Ry Harris-Foulkes estimate = -351.43654325 Ry estimated scf accuracy < 0.00000589 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 1.2 total cpu time spent up to now is 232.2 secs total energy = -351.43654495 Ry Harris-Foulkes estimate = -351.43654540 Ry estimated scf accuracy < 0.00000193 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-09, avg # of iterations = 2.0 total cpu time spent up to now is 253.4 secs total energy = -351.43654552 Ry Harris-Foulkes estimate = -351.43654535 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.55E-11, avg # of iterations = 2.9 total cpu time spent up to now is 277.4 secs total energy = -351.43654562 Ry Harris-Foulkes estimate = -351.43654553 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 299.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5209 PWs) bands (ev): -23.4815 -23.4815 -23.3381 -23.3381 -21.3667 -21.3667 -21.2709 -21.2709 -20.7526 -20.7526 -20.6457 -20.6457 -13.7246 -13.7246 -13.1520 -13.1520 -6.1399 -6.1399 -5.9970 -5.9970 -5.6174 -5.6174 -5.4208 -5.4208 -4.0105 -4.0105 -3.4749 -3.4749 -3.0720 -3.0720 -2.9956 -2.9956 -2.4123 -2.4123 -2.0990 -2.0990 -2.0705 -2.0705 -2.0363 -2.0363 -1.6239 -1.6239 -1.5927 -1.5927 -1.2023 -1.2023 -1.0274 -1.0274 -0.7975 -0.7975 -0.6546 -0.6546 0.8020 0.8020 0.8245 0.8245 3.8553 3.8553 4.1289 4.1289 5.9404 5.9404 6.3335 6.3335 8.9187 8.9187 10.8442 10.8442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1718 ( 5262 PWs) bands (ev): -23.4609 -23.4609 -23.3595 -23.3595 -21.3549 -21.3549 -21.2878 -21.2878 -20.7346 -20.7346 -20.6596 -20.6596 -13.6424 -13.6424 -13.2376 -13.2376 -6.1637 -6.1637 -6.0852 -6.0852 -5.5029 -5.5029 -5.3960 -5.3960 -3.9448 -3.9448 -3.5704 -3.5704 -3.0020 -3.0020 -2.9730 -2.9730 -2.3639 -2.3639 -2.1600 -2.1600 -2.1390 -2.1390 -2.0941 -2.0941 -1.5445 -1.5445 -1.5142 -1.5142 -1.2429 -1.2429 -1.0114 -1.0114 -0.8216 -0.8216 -0.7956 -0.7956 0.8091 0.8091 0.8254 0.8254 4.0173 4.0173 4.1987 4.1987 5.8775 5.8775 6.1659 6.1659 9.2023 9.2023 10.5284 10.5284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.3436 ( 5288 PWs) bands (ev): -23.4106 -23.4106 -23.4106 -23.4106 -21.3239 -21.3239 -21.3239 -21.3239 -20.6951 -20.6951 -20.6951 -20.6951 -13.4417 -13.4417 -13.4417 -13.4417 -6.1668 -6.1668 -6.1668 -6.1668 -5.3935 -5.3935 -5.3935 -5.3935 -3.7717 -3.7717 -3.7717 -3.7717 -2.9270 -2.9270 -2.9270 -2.9270 -2.2530 -2.2530 -2.2530 -2.2530 -2.2165 -2.2165 -2.2165 -2.2165 -1.3622 -1.3622 -1.3622 -1.3622 -1.2574 -1.2574 -1.2574 -1.2574 -0.8526 -0.8526 -0.8526 -0.8526 0.8211 0.8211 0.8211 0.8211 4.2331 4.2331 4.2331 4.2331 5.8983 5.8983 5.8983 5.8983 9.8542 9.8542 9.8542 9.8542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.1752-0.0000 ( 5224 PWs) bands (ev): -23.4659 -23.4655 -23.3398 -23.3397 -21.3754 -21.3753 -21.2807 -21.2802 -20.7447 -20.7441 -20.6505 -20.6498 -13.7360 -13.7360 -13.1617 -13.1617 -6.2072 -6.1794 -6.0516 -6.0300 -5.5838 -5.5527 -5.3703 -5.3336 -4.0729 -4.0629 -3.5823 -3.5668 -3.1115 -3.0951 -3.0111 -2.9932 -2.3326 -2.3238 -2.1447 -2.1363 -2.0528 -2.0482 -1.8709 -1.8585 -1.6704 -1.6634 -1.5579 -1.5450 -1.2256 -1.2218 -0.9790 -0.9727 -0.7986 -0.7928 -0.7077 -0.7021 0.7395 0.7460 0.9277 0.9327 3.9117 3.9568 4.1688 4.2028 5.8192 5.8448 6.2469 6.2638 9.2941 9.3005 11.1116 11.1242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1752 0.1718 ( 5231 PWs) bands (ev): -23.4475 -23.4472 -23.3583 -23.3582 -21.3640 -21.3638 -21.2976 -21.2970 -20.7286 -20.7283 -20.6625 -20.6620 -13.6536 -13.6536 -13.2477 -13.2477 -6.2121 -6.1973 -6.0446 -6.0399 -5.5688 -5.5576 -5.3483 -5.3287 -4.0104 -4.0037 -3.6713 -3.6609 -3.0548 -3.0449 -2.9764 -2.9642 -2.3073 -2.2925 -2.1791 -2.1699 -2.0933 -2.0656 -1.9534 -1.9324 -1.5845 -1.5814 -1.4767 -1.4710 -1.2576 -1.2555 -0.9779 -0.9731 -0.8445 -0.8346 -0.8018 -0.7876 0.7730 0.7803 0.9069 0.9126 4.0041 4.0287 4.2467 4.2668 5.7807 5.8019 6.1353 6.1461 9.5428 9.5481 10.7909 10.7989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1752-0.3436 ( 5236 PWs) bands (ev): -23.4030 -23.4030 -23.4028 -23.4028 -21.3335 -21.3335 -21.3330 -21.3330 -20.6936 -20.6936 -20.6934 -20.6934 -13.4525 -13.4525 -13.4524 -13.4524 -6.1468 -6.1468 -6.1392 -6.1392 -5.4332 -5.4332 -5.4251 -5.4251 -3.8548 -3.8548 -3.8444 -3.8444 -2.9665 -2.9665 -2.9624 -2.9624 -2.2444 -2.2444 -2.2158 -2.2158 -2.1010 -2.1010 -2.0702 -2.0702 -1.3789 -1.3789 -1.3752 -1.3752 -1.2435 -1.2435 -1.2391 -1.2391 -0.8406 -0.8406 -0.8358 -0.8358 0.8441 0.8441 0.8549 0.8549 4.2030 4.2030 4.2175 4.2175 5.8855 5.8855 5.8973 5.8973 10.1416 10.1416 10.1467 10.1467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3505-0.0000 ( 5224 PWs) bands (ev): -23.4280 -23.4274 -23.3490 -23.3488 -21.3929 -21.3928 -21.2999 -21.2993 -20.7244 -20.7235 -20.6635 -20.6626 -13.7590 -13.7589 -13.1809 -13.1808 -6.2931 -6.2660 -6.1303 -6.1065 -5.5009 -5.4707 -5.2483 -5.2148 -4.1197 -4.1035 -3.8099 -3.7869 -3.1710 -3.1557 -3.0423 -3.0277 -2.2245 -2.2219 -2.0252 -2.0203 -1.9728 -1.9650 -1.7312 -1.7228 -1.6794 -1.6708 -1.5191 -1.5160 -1.2840 -1.2802 -0.8951 -0.8889 -0.8363 -0.8175 -0.7905 -0.7696 0.7086 0.7164 1.0739 1.0761 4.0827 4.1290 4.2798 4.3154 5.6305 5.6559 6.0919 6.1083 10.2746 10.2793 11.8073 11.8289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3505 0.1718 ( 5218 PWs) bands (ev): -23.4160 -23.4155 -23.3600 -23.3599 -21.3822 -21.3820 -21.3167 -21.3162 -20.7136 -20.7130 -20.6708 -20.6701 -13.6761 -13.6760 -13.2676 -13.2676 -6.2423 -6.2248 -6.0478 -6.0350 -5.5905 -5.5687 -5.3118 -5.2912 -4.0804 -4.0690 -3.8717 -3.8558 -3.1113 -3.1019 -3.0095 -2.9989 -2.2080 -2.1958 -2.0567 -2.0490 -1.9782 -1.9620 -1.8270 -1.8062 -1.5913 -1.5830 -1.4357 -1.4285 -1.2920 -1.2889 -0.9596 -0.9532 -0.8497 -0.8453 -0.7927 -0.7816 0.7652 0.7785 1.0258 1.0356 4.0682 4.0886 4.2864 4.3113 5.6850 5.7061 6.0491 6.0613 10.4496 10.4549 11.4546 11.4687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3505-0.3436 ( 5244 PWs) bands (ev): -23.3875 -23.3875 -23.3873 -23.3873 -21.3525 -21.3525 -21.3521 -21.3521 -20.6904 -20.6904 -20.6902 -20.6902 -13.4738 -13.4738 -13.4737 -13.4737 -6.0926 -6.0926 -6.0828 -6.0828 -5.5163 -5.5163 -5.5056 -5.5056 -3.9848 -3.9848 -3.9736 -3.9736 -3.0186 -3.0186 -3.0141 -3.0141 -2.1423 -2.1423 -2.1227 -2.1227 -1.9504 -1.9504 -1.9260 -1.9260 -1.3886 -1.3886 -1.3864 -1.3864 -1.2177 -1.2177 -1.2129 -1.2129 -0.8125 -0.8125 -0.8080 -0.8080 0.8993 0.8993 0.9175 0.9175 4.1566 4.1566 4.1819 4.1819 5.8797 5.8797 5.8916 5.8916 10.8994 10.8994 10.9085 10.9085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5257 0.0000 ( 5222 PWs) bands (ev): -23.3987 -23.3987 -23.3633 -23.3633 -21.4017 -21.4017 -21.3093 -21.3093 -20.7082 -20.7082 -20.6750 -20.6750 -13.7704 -13.7704 -13.1903 -13.1903 -6.3162 -6.3162 -6.1548 -6.1548 -5.4484 -5.4484 -5.1770 -5.1770 -4.0811 -4.0811 -3.9446 -3.9446 -3.1610 -3.1610 -3.0878 -3.0878 -2.1709 -2.1709 -1.9979 -1.9979 -1.8271 -1.8271 -1.7502 -1.7502 -1.6891 -1.6891 -1.4569 -1.4569 -1.3260 -1.3260 -0.8863 -0.8863 -0.8514 -0.8514 -0.7867 -0.7867 0.7106 0.7106 1.1443 1.1443 4.1962 4.1962 4.3559 4.3559 5.5604 5.5604 6.0190 6.0190 11.4549 11.4549 11.7229 11.7229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5257 0.1718 ( 5228 PWs) bands (ev): -23.3929 -23.3928 -23.3678 -23.3677 -21.3913 -21.3912 -21.3262 -21.3261 -20.7020 -20.7019 -20.6784 -20.6783 -13.6873 -13.6872 -13.2775 -13.2774 -6.2382 -6.2304 -6.0736 -6.0666 -5.5658 -5.5448 -5.3041 -5.3010 -4.0680 -4.0622 -3.9900 -3.9832 -3.1247 -3.1231 -3.0298 -3.0261 -2.1482 -2.1408 -2.0196 -2.0092 -1.8605 -1.8515 -1.8513 -1.8288 -1.5815 -1.5781 -1.3751 -1.3721 -1.3290 -1.3282 -0.9815 -0.9789 -0.8267 -0.8265 -0.7878 -0.7862 0.7709 0.7855 1.0830 1.0948 4.1475 4.1566 4.2546 4.2844 5.6829 5.6884 5.9891 6.0027 11.5214 11.5261 11.6400 11.6499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5257-0.3436 ( 5220 PWs) bands (ev): -23.3796 -23.3796 -23.3795 -23.3795 -21.3620 -21.3620 -21.3619 -21.3619 -20.6888 -20.6888 -20.6887 -20.6887 -13.4844 -13.4844 -13.4843 -13.4843 -6.0565 -6.0565 -6.0510 -6.0510 -5.5630 -5.5630 -5.5562 -5.5562 -4.0374 -4.0374 -4.0296 -4.0296 -3.0381 -3.0381 -3.0338 -3.0338 -2.0876 -2.0876 -2.0742 -2.0742 -1.9020 -1.9020 -1.8823 -1.8823 -1.3812 -1.3812 -1.3806 -1.3806 -1.2070 -1.2070 -1.2039 -1.2039 -0.7983 -0.7983 -0.7968 -0.7968 0.9291 0.9291 0.9494 0.9494 4.1359 4.1359 4.1660 4.1660 5.8831 5.8831 5.8901 5.8901 11.5708 11.5708 11.5776 11.5776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0542-0.0000 ( 5224 PWs) bands (ev): -23.4659 -23.4655 -23.3398 -23.3397 -21.3754 -21.3753 -21.2807 -21.2802 -20.7447 -20.7441 -20.6505 -20.6498 -13.7360 -13.7360 -13.1617 -13.1617 -6.2072 -6.1794 -6.0516 -6.0300 -5.5838 -5.5527 -5.3703 -5.3336 -4.0729 -4.0629 -3.5823 -3.5668 -3.1115 -3.0951 -3.0111 -2.9932 -2.3326 -2.3238 -2.1447 -2.1363 -2.0528 -2.0482 -1.8709 -1.8585 -1.6704 -1.6634 -1.5579 -1.5450 -1.2256 -1.2218 -0.9790 -0.9727 -0.7986 -0.7928 -0.7077 -0.7021 0.7395 0.7460 0.9277 0.9327 3.9117 3.9568 4.1688 4.2028 5.8192 5.8448 6.2469 6.2638 9.2941 9.3005 11.1116 11.1242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0542 0.1718 ( 5231 PWs) bands (ev): -23.4475 -23.4472 -23.3583 -23.3582 -21.3640 -21.3638 -21.2976 -21.2970 -20.7286 -20.7283 -20.6625 -20.6620 -13.6536 -13.6536 -13.2477 -13.2477 -6.2121 -6.1973 -6.0446 -6.0399 -5.5688 -5.5576 -5.3483 -5.3287 -4.0104 -4.0037 -3.6713 -3.6609 -3.0548 -3.0449 -2.9764 -2.9642 -2.3073 -2.2925 -2.1791 -2.1699 -2.0933 -2.0656 -1.9534 -1.9324 -1.5845 -1.5814 -1.4767 -1.4710 -1.2576 -1.2555 -0.9779 -0.9731 -0.8445 -0.8346 -0.8018 -0.7876 0.7730 0.7803 0.9069 0.9126 4.0041 4.0287 4.2467 4.2668 5.7807 5.8019 6.1353 6.1461 9.5428 9.5481 10.7909 10.7989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0542-0.3436 ( 5236 PWs) bands (ev): -23.4030 -23.4030 -23.4028 -23.4028 -21.3335 -21.3335 -21.3330 -21.3330 -20.6936 -20.6936 -20.6934 -20.6934 -13.4525 -13.4525 -13.4524 -13.4524 -6.1468 -6.1468 -6.1392 -6.1392 -5.4332 -5.4332 -5.4251 -5.4251 -3.8548 -3.8548 -3.8444 -3.8444 -2.9665 -2.9665 -2.9624 -2.9624 -2.2444 -2.2444 -2.2158 -2.2158 -2.1010 -2.1010 -2.0702 -2.0702 -1.3789 -1.3789 -1.3752 -1.3752 -1.2435 -1.2435 -1.2391 -1.2391 -0.8406 -0.8406 -0.8358 -0.8358 0.8441 0.8441 0.8549 0.8549 4.2030 4.2030 4.2175 4.2175 5.8855 5.8855 5.8973 5.8973 10.1416 10.1416 10.1467 10.1467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2294-0.0000 ( 5223 PWs) bands (ev): -23.4509 -23.4506 -23.3394 -23.3393 -21.3848 -21.3848 -21.2869 -21.2868 -20.7352 -20.7351 -20.6602 -20.6601 -13.7144 -13.7144 -13.2101 -13.2100 -6.1659 -6.1482 -5.9921 -5.9900 -5.6079 -5.5785 -5.4488 -5.4486 -4.0198 -4.0052 -3.7887 -3.7581 -3.0538 -3.0416 -3.0112 -3.0097 -2.2400 -2.2250 -2.2203 -2.2113 -1.9838 -1.9812 -1.8716 -1.8538 -1.6740 -1.6726 -1.4599 -1.4466 -1.3136 -1.3131 -0.9301 -0.9257 -0.7815 -0.7718 -0.6472 -0.6435 0.7435 0.7813 0.9039 0.9253 3.9433 4.0028 4.1620 4.1988 5.8303 5.8333 6.2608 6.2674 9.9123 9.9159 11.7281 11.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2294 0.1718 ( 5219 PWs) bands (ev): -23.4345 -23.4343 -23.3556 -23.3556 -21.3726 -21.3726 -21.3037 -21.3037 -20.7227 -20.7225 -20.6700 -20.6699 -13.6404 -13.6404 -13.2837 -13.2837 -6.1888 -6.1796 -6.0970 -6.0924 -5.4854 -5.4720 -5.4093 -5.4038 -3.9835 -3.9741 -3.8342 -3.8121 -3.0186 -3.0121 -2.9783 -2.9779 -2.2642 -2.2599 -2.2351 -2.2248 -1.9998 -1.9924 -1.9261 -1.9108 -1.6060 -1.6009 -1.3928 -1.3879 -1.3216 -1.3202 -0.9291 -0.9270 -0.8110 -0.8088 -0.7813 -0.7762 0.7911 0.8146 0.8976 0.9133 4.0816 4.1172 4.2267 4.2614 5.7829 5.7890 6.1093 6.1135 10.1423 10.1465 11.3283 11.3409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2294-0.3436 ( 5234 PWs) bands (ev): -23.3950 -23.3950 -23.3949 -23.3949 -21.3405 -21.3405 -21.3403 -21.3403 -20.6951 -20.6951 -20.6949 -20.6949 -13.4619 -13.4619 -13.4618 -13.4618 -6.1924 -6.1924 -6.1856 -6.1856 -5.3861 -5.3861 -5.3743 -5.3743 -3.9179 -3.9179 -3.8962 -3.8962 -2.9642 -2.9642 -2.9579 -2.9579 -2.2880 -2.2880 -2.2586 -2.2586 -2.0192 -2.0192 -1.9885 -1.9885 -1.3986 -1.3986 -1.3901 -1.3901 -1.2038 -1.2038 -1.1987 -1.1987 -0.8293 -0.8293 -0.8235 -0.8235 0.8586 0.8586 0.8781 0.8781 4.2628 4.2628 4.2843 4.2843 5.8315 5.8315 5.8537 5.8537 10.6939 10.6939 10.7013 10.7013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4046-0.0000 ( 5231 PWs) bands (ev): -23.4164 -23.4161 -23.3455 -23.3453 -21.4028 -21.4025 -21.3042 -21.3039 -20.7153 -20.7147 -20.6740 -20.6734 -13.7226 -13.7225 -13.2465 -13.2464 -6.2534 -6.1896 -6.0548 -5.9897 -5.5892 -5.4971 -5.4133 -5.3196 -4.0930 -4.0651 -3.9694 -3.9635 -3.1274 -3.1088 -2.9834 -2.9681 -2.2219 -2.2169 -2.0638 -2.0443 -1.9301 -1.9171 -1.7703 -1.7616 -1.6660 -1.6594 -1.4423 -1.4391 -1.3448 -1.3367 -0.8758 -0.8727 -0.7844 -0.7690 -0.6929 -0.6806 0.7293 0.7597 1.0717 1.0919 4.0458 4.1172 4.2245 4.2738 5.6653 5.6855 6.1388 6.1541 11.1055 11.1082 12.1694 12.1833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4046 0.1718 ( 5227 PWs) bands (ev): -23.4056 -23.4053 -23.3554 -23.3553 -21.3906 -21.3904 -21.3212 -21.3209 -20.7081 -20.7077 -20.6791 -20.6787 -13.6520 -13.6519 -13.3153 -13.3152 -6.2548 -6.2239 -6.0608 -6.0305 -5.5652 -5.5282 -5.3395 -5.3021 -4.0887 -4.0634 -3.9970 -3.9881 -3.0732 -3.0588 -2.9778 -2.9655 -2.2344 -2.2191 -2.1007 -2.0790 -1.9201 -1.9060 -1.8283 -1.8117 -1.5919 -1.5855 -1.3902 -1.3864 -1.3180 -1.3150 -0.8925 -0.8866 -0.8261 -0.8143 -0.7790 -0.7617 0.7960 0.8184 1.0353 1.0519 4.1003 4.1371 4.2808 4.3139 5.6673 5.6847 6.0372 6.0485 11.2327 11.2353 11.8715 11.8786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4046-0.3436 ( 5230 PWs) bands (ev): -23.3800 -23.3800 -23.3799 -23.3799 -21.3582 -21.3582 -21.3581 -21.3581 -20.6926 -20.6926 -20.6924 -20.6924 -13.4828 -13.4828 -13.4827 -13.4827 -6.1796 -6.1796 -6.1725 -6.1725 -5.4081 -5.4081 -5.3937 -5.3937 -4.0550 -4.0550 -4.0334 -4.0334 -2.9920 -2.9920 -2.9854 -2.9854 -2.2009 -2.2009 -2.1763 -2.1763 -1.9051 -1.9051 -1.8802 -1.8802 -1.3926 -1.3926 -1.3808 -1.3808 -1.1842 -1.1842 -1.1745 -1.1745 -0.8080 -0.8080 -0.8024 -0.8024 0.9254 0.9254 0.9484 0.9484 4.2343 4.2343 4.2599 4.2599 5.8001 5.8001 5.8229 5.8229 11.5195 11.5196 11.5299 11.5299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4716 0.0000 ( 5221 PWs) bands (ev): -23.3903 -23.3900 -23.3586 -23.3585 -21.4113 -21.4106 -21.3148 -21.3147 -20.7065 -20.7064 -20.6753 -20.6751 -13.7548 -13.7548 -13.2321 -13.2321 -6.3597 -6.2578 -6.1292 -6.0246 -5.5015 -5.4253 -5.2657 -5.1853 -4.3096 -4.2778 -3.8787 -3.8700 -3.1597 -3.1418 -3.0559 -3.0418 -2.1461 -2.1383 -1.9665 -1.9498 -1.8652 -1.8587 -1.7233 -1.7099 -1.6956 -1.6939 -1.5394 -1.5380 -1.2313 -1.2244 -0.8583 -0.8534 -0.8351 -0.8102 -0.7931 -0.7654 0.7457 0.7616 1.2048 1.2202 4.1228 4.2355 4.2677 4.3858 5.4951 5.5265 5.9975 6.0174 11.0117 11.0212 11.7815 11.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4716 0.1718 ( 5224 PWs) bands (ev): -23.3849 -23.3846 -23.3625 -23.3624 -21.4000 -21.3994 -21.3319 -21.3318 -20.7009 -20.7008 -20.6787 -20.6785 -13.6786 -13.6785 -13.3091 -13.3090 -6.2985 -6.2396 -6.0409 -5.9858 -5.5866 -5.5469 -5.2914 -5.2571 -4.2642 -4.2412 -3.9589 -3.9524 -3.1014 -3.0914 -3.0207 -3.0129 -2.1254 -2.1146 -1.9994 -1.9781 -1.8726 -1.8651 -1.8177 -1.8057 -1.5638 -1.5570 -1.4538 -1.4469 -1.2409 -1.2393 -0.9409 -0.9316 -0.8249 -0.8225 -0.7899 -0.7791 0.8143 0.8302 1.1416 1.1552 4.1041 4.1600 4.2495 4.3050 5.6134 5.6306 5.9598 5.9768 11.0936 11.1029 11.6595 11.6779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4716-0.3436 ( 5226 PWs) bands (ev): -23.3730 -23.3730 -23.3728 -23.3728 -21.3688 -21.3688 -21.3684 -21.3684 -20.6887 -20.6887 -20.6885 -20.6885 -13.4942 -13.4942 -13.4941 -13.4941 -6.1177 -6.1177 -6.1072 -6.1072 -5.4819 -5.4819 -5.4675 -5.4675 -4.1266 -4.1266 -4.1141 -4.1141 -3.0175 -3.0175 -3.0125 -3.0125 -2.0848 -2.0848 -2.0630 -2.0630 -1.8721 -1.8721 -1.8505 -1.8505 -1.3706 -1.3706 -1.3574 -1.3574 -1.1980 -1.1980 -1.1855 -1.1855 -0.7979 -0.7979 -0.7947 -0.7947 0.9780 0.9780 0.9970 0.9970 4.1459 4.1459 4.1717 4.1717 5.8223 5.8223 5.8353 5.8353 11.3366 11.3366 11.3519 11.3519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2963 0.0000 ( 5230 PWs) bands (ev): -23.4166 -23.4157 -23.3484 -23.3482 -21.4016 -21.4008 -21.3084 -21.3079 -20.7236 -20.7228 -20.6584 -20.6574 -13.7750 -13.7749 -13.1856 -13.1856 -6.3932 -6.2801 -6.1570 -6.0447 -5.4433 -5.4055 -5.1840 -5.1466 -4.3652 -4.3491 -3.7166 -3.7101 -3.1542 -3.1415 -3.1147 -3.1011 -2.1254 -2.1221 -1.9694 -1.9543 -1.8953 -1.8788 -1.7464 -1.7398 -1.7007 -1.6946 -1.5886 -1.5860 -1.1711 -1.1628 -0.9073 -0.8913 -0.8885 -0.8765 -0.8109 -0.8083 0.7431 0.7473 1.1922 1.2007 4.0996 4.2014 4.2967 4.3956 5.4670 5.4680 5.9883 5.9905 10.0132 10.0263 11.1986 11.2143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2963 0.1718 ( 5224 PWs) bands (ev): -23.4060 -23.4053 -23.3577 -23.3576 -21.3912 -21.3903 -21.3255 -21.3248 -20.7121 -20.7116 -20.6662 -20.6655 -13.6908 -13.6907 -13.2744 -13.2744 -6.2921 -6.2057 -6.0704 -5.9920 -5.5465 -5.5215 -5.2951 -5.2803 -4.2898 -4.2787 -3.8377 -3.8333 -3.0971 -3.0892 -3.0601 -3.0493 -2.0818 -2.0752 -1.9812 -1.9650 -1.9136 -1.8951 -1.8636 -1.8471 -1.5502 -1.5418 -1.5066 -1.4992 -1.2084 -1.2054 -0.9978 -0.9923 -0.8494 -0.8453 -0.8054 -0.8022 0.8046 0.8120 1.1254 1.1327 4.0545 4.1078 4.2300 4.2729 5.6202 5.6298 5.9745 5.9817 10.1588 10.1688 11.0151 11.0251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2963-0.3436 ( 5232 PWs) bands (ev): -23.3813 -23.3813 -23.3809 -23.3809 -21.3616 -21.3616 -21.3608 -21.3608 -20.6873 -20.6873 -20.6871 -20.6871 -13.4849 -13.4849 -13.4848 -13.4848 -6.0625 -6.0625 -6.0424 -6.0424 -5.5442 -5.5442 -5.5236 -5.5236 -4.0847 -4.0847 -4.0797 -4.0797 -3.0218 -3.0218 -3.0182 -3.0182 -2.0311 -2.0311 -2.0067 -2.0067 -1.9357 -1.9357 -1.9112 -1.9112 -1.3602 -1.3602 -1.3509 -1.3509 -1.2360 -1.2360 -1.2257 -1.2257 -0.8101 -0.8101 -0.8085 -0.8085 0.9611 0.9611 0.9718 0.9718 4.0832 4.0832 4.1015 4.1015 5.8626 5.8626 5.8701 5.8701 10.5598 10.5598 10.5670 10.5670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1211-0.0000 ( 5229 PWs) bands (ev): -23.4517 -23.4510 -23.3414 -23.3414 -21.3837 -21.3832 -21.2914 -21.2907 -20.7396 -20.7387 -20.6488 -20.6478 -13.7647 -13.7647 -13.1513 -13.1512 -6.3309 -6.2287 -6.1452 -6.0479 -5.4755 -5.4743 -5.2236 -5.2156 -4.2424 -4.2408 -3.5656 -3.5647 -3.1511 -3.1312 -3.0719 -3.0498 -2.2179 -2.2173 -2.1047 -2.1016 -1.9653 -1.9623 -1.7965 -1.7871 -1.6720 -1.6608 -1.6114 -1.6101 -1.1633 -1.1629 -0.9656 -0.9596 -0.8393 -0.8356 -0.8011 -0.7993 0.7285 0.7289 1.0682 1.0695 3.9792 4.0495 4.2406 4.2964 5.6182 5.6528 6.1089 6.1276 9.3845 9.3966 10.9376 10.9502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1211 0.1718 ( 5237 PWs) bands (ev): -23.4354 -23.4348 -23.3574 -23.3573 -21.3732 -21.3726 -21.3084 -21.3075 -20.7238 -20.7233 -20.6601 -20.6593 -13.6777 -13.6776 -13.2444 -13.2443 -6.2560 -6.1903 -6.0560 -6.0036 -5.5656 -5.5617 -5.3036 -5.2936 -4.1633 -4.1623 -3.6940 -3.6933 -3.0810 -3.0715 -3.0308 -3.0171 -2.1725 -2.1722 -2.1097 -2.1061 -1.9940 -1.9904 -1.8892 -1.8853 -1.5543 -1.5499 -1.5263 -1.5251 -1.2126 -1.2120 -0.9987 -0.9923 -0.8776 -0.8768 -0.8082 -0.8013 0.7774 0.7775 1.0179 1.0189 3.9736 4.0085 4.2703 4.2864 5.6689 5.6974 6.0758 6.0866 9.5887 9.5975 10.6874 10.6920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1211-0.3436 ( 5234 PWs) bands (ev): -23.3963 -23.3963 -23.3959 -23.3959 -21.3440 -21.3440 -21.3431 -21.3431 -20.6897 -20.6897 -20.6895 -20.6895 -13.4641 -13.4641 -13.4639 -13.4639 -6.0803 -6.0803 -6.0631 -6.0631 -5.5160 -5.5160 -5.4990 -5.4990 -3.9510 -3.9510 -3.9509 -3.9509 -2.9992 -2.9992 -2.9957 -2.9957 -2.0838 -2.0838 -2.0822 -2.0822 -2.0428 -2.0428 -2.0407 -2.0407 -1.3537 -1.3537 -1.3534 -1.3534 -1.2675 -1.2675 -1.2609 -1.2609 -0.8330 -0.8330 -0.8293 -0.8293 0.8969 0.8969 0.8973 0.8973 4.1123 4.1123 4.1227 4.1227 5.8932 5.8932 5.9019 5.9019 10.1148 10.1148 10.1178 10.1178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1083-0.0000 ( 5224 PWs) bands (ev): -23.4280 -23.4274 -23.3490 -23.3488 -21.3929 -21.3928 -21.2999 -21.2993 -20.7244 -20.7235 -20.6635 -20.6626 -13.7590 -13.7589 -13.1809 -13.1808 -6.2931 -6.2660 -6.1303 -6.1065 -5.5009 -5.4707 -5.2483 -5.2148 -4.1197 -4.1035 -3.8099 -3.7869 -3.1710 -3.1557 -3.0423 -3.0277 -2.2245 -2.2219 -2.0252 -2.0203 -1.9728 -1.9650 -1.7312 -1.7228 -1.6794 -1.6708 -1.5191 -1.5160 -1.2840 -1.2802 -0.8951 -0.8889 -0.8363 -0.8175 -0.7905 -0.7696 0.7086 0.7164 1.0739 1.0761 4.0827 4.1290 4.2798 4.3154 5.6305 5.6559 6.0919 6.1083 10.2746 10.2793 11.8073 11.8289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1083 0.1718 ( 5218 PWs) bands (ev): -23.4160 -23.4155 -23.3600 -23.3599 -21.3822 -21.3820 -21.3167 -21.3162 -20.7136 -20.7130 -20.6708 -20.6701 -13.6761 -13.6760 -13.2676 -13.2676 -6.2423 -6.2248 -6.0478 -6.0350 -5.5905 -5.5687 -5.3118 -5.2912 -4.0804 -4.0690 -3.8717 -3.8558 -3.1113 -3.1019 -3.0095 -2.9989 -2.2080 -2.1958 -2.0567 -2.0490 -1.9782 -1.9620 -1.8270 -1.8062 -1.5913 -1.5830 -1.4357 -1.4285 -1.2920 -1.2889 -0.9596 -0.9532 -0.8497 -0.8453 -0.7927 -0.7816 0.7652 0.7785 1.0258 1.0356 4.0682 4.0886 4.2864 4.3113 5.6850 5.7061 6.0491 6.0613 10.4496 10.4549 11.4546 11.4687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1083-0.3436 ( 5244 PWs) bands (ev): -23.3875 -23.3875 -23.3873 -23.3873 -21.3525 -21.3525 -21.3521 -21.3521 -20.6904 -20.6904 -20.6902 -20.6902 -13.4738 -13.4738 -13.4737 -13.4737 -6.0926 -6.0926 -6.0828 -6.0828 -5.5163 -5.5163 -5.5056 -5.5056 -3.9848 -3.9848 -3.9736 -3.9736 -3.0186 -3.0186 -3.0141 -3.0141 -2.1423 -2.1423 -2.1227 -2.1227 -1.9504 -1.9504 -1.9260 -1.9260 -1.3886 -1.3886 -1.3864 -1.3864 -1.2177 -1.2177 -1.2129 -1.2129 -0.8125 -0.8125 -0.8080 -0.8080 0.8993 0.8993 0.9175 0.9175 4.1566 4.1566 4.1819 4.1819 5.8797 5.8797 5.8916 5.8916 10.8994 10.8994 10.9085 10.9085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2836-0.0000 ( 5231 PWs) bands (ev): -23.4164 -23.4161 -23.3455 -23.3453 -21.4028 -21.4025 -21.3042 -21.3039 -20.7153 -20.7147 -20.6740 -20.6734 -13.7226 -13.7225 -13.2465 -13.2464 -6.2534 -6.1896 -6.0548 -5.9897 -5.5892 -5.4971 -5.4133 -5.3196 -4.0930 -4.0651 -3.9694 -3.9635 -3.1274 -3.1088 -2.9834 -2.9681 -2.2219 -2.2169 -2.0638 -2.0443 -1.9301 -1.9171 -1.7703 -1.7616 -1.6660 -1.6594 -1.4423 -1.4391 -1.3448 -1.3367 -0.8758 -0.8727 -0.7844 -0.7690 -0.6929 -0.6806 0.7293 0.7597 1.0717 1.0919 4.0458 4.1172 4.2245 4.2738 5.6653 5.6855 6.1388 6.1541 11.1055 11.1082 12.1687 12.1829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2836 0.1718 ( 5227 PWs) bands (ev): -23.4056 -23.4053 -23.3554 -23.3553 -21.3906 -21.3904 -21.3212 -21.3209 -20.7081 -20.7077 -20.6791 -20.6787 -13.6520 -13.6519 -13.3153 -13.3152 -6.2548 -6.2239 -6.0608 -6.0305 -5.5652 -5.5282 -5.3395 -5.3021 -4.0887 -4.0634 -3.9970 -3.9881 -3.0732 -3.0588 -2.9778 -2.9655 -2.2344 -2.2191 -2.1007 -2.0790 -1.9201 -1.9060 -1.8283 -1.8117 -1.5919 -1.5855 -1.3902 -1.3864 -1.3180 -1.3150 -0.8925 -0.8866 -0.8261 -0.8143 -0.7790 -0.7617 0.7960 0.8184 1.0353 1.0519 4.1003 4.1371 4.2808 4.3139 5.6673 5.6847 6.0372 6.0485 11.2327 11.2353 11.8715 11.8786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2836-0.3436 ( 5230 PWs) bands (ev): -23.3800 -23.3800 -23.3799 -23.3799 -21.3582 -21.3582 -21.3581 -21.3581 -20.6926 -20.6926 -20.6924 -20.6924 -13.4828 -13.4828 -13.4827 -13.4827 -6.1796 -6.1796 -6.1725 -6.1725 -5.4081 -5.4081 -5.3937 -5.3937 -4.0550 -4.0550 -4.0334 -4.0334 -2.9920 -2.9920 -2.9854 -2.9854 -2.2009 -2.2009 -2.1763 -2.1763 -1.9051 -1.9051 -1.8802 -1.8802 -1.3926 -1.3926 -1.3808 -1.3808 -1.1842 -1.1842 -1.1745 -1.1745 -0.8080 -0.8080 -0.8024 -0.8024 0.9254 0.9254 0.9484 0.9484 4.2343 4.2343 4.2599 4.2599 5.8001 5.8001 5.8229 5.8229 11.5195 11.5195 11.5299 11.5299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4588-0.0000 ( 5222 PWs) bands (ev): -23.3906 -23.3903 -23.3438 -23.3437 -21.4210 -21.4210 -21.3175 -21.3174 -20.6988 -20.6986 -20.6857 -20.6856 -13.6931 -13.6930 -13.3253 -13.3252 -6.2155 -6.1984 -5.9527 -5.9498 -5.5577 -5.5309 -5.4109 -5.4020 -4.3874 -4.3415 -3.9422 -3.9315 -3.0458 -3.0236 -3.0207 -3.0127 -2.1834 -2.1737 -1.9729 -1.9514 -1.8677 -1.8653 -1.8371 -1.8331 -1.6642 -1.6577 -1.4933 -1.4932 -1.2156 -1.2053 -0.8574 -0.8568 -0.7781 -0.7653 -0.6211 -0.6176 0.7862 0.8192 1.2165 1.2444 4.0180 4.0816 4.2538 4.2841 5.5753 5.5782 6.0944 6.1045 11.4010 11.4260 11.7340 11.7365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4588 0.1718 ( 5227 PWs) bands (ev): -23.3832 -23.3830 -23.3501 -23.3500 -21.4078 -21.4078 -21.3347 -21.3347 -20.6964 -20.6962 -20.6873 -20.6872 -13.6361 -13.6360 -13.3758 -13.3758 -6.2388 -6.2285 -6.0873 -6.0810 -5.4448 -5.4398 -5.3492 -5.3301 -4.3453 -4.3102 -4.0133 -4.0078 -3.0159 -3.0031 -2.9965 -2.9916 -2.1944 -2.1937 -2.0375 -2.0235 -1.8526 -1.8467 -1.8225 -1.8171 -1.5655 -1.5605 -1.4410 -1.4393 -1.2165 -1.2146 -0.8582 -0.8566 -0.7905 -0.7873 -0.7598 -0.7595 0.8607 0.8829 1.1624 1.1819 4.0999 4.1421 4.2838 4.3097 5.5845 5.5883 5.9718 5.9794 11.4617 11.4817 11.6945 11.6986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4588-0.3436 ( 5210 PWs) bands (ev): -23.3661 -23.3661 -23.3660 -23.3660 -21.3733 -21.3733 -21.3731 -21.3731 -20.6915 -20.6915 -20.6913 -20.6913 -13.5028 -13.5028 -13.5027 -13.5027 -6.2235 -6.2235 -6.2180 -6.2180 -5.3334 -5.3334 -5.3172 -5.3172 -4.2020 -4.2020 -4.1790 -4.1790 -2.9682 -2.9682 -2.9616 -2.9616 -2.1791 -2.1791 -2.1605 -2.1605 -1.8353 -1.8353 -1.8183 -1.8183 -1.3621 -1.3621 -1.3454 -1.3454 -1.1597 -1.1597 -1.1464 -1.1464 -0.7984 -0.7984 -0.7935 -0.7935 1.0158 1.0158 1.0378 1.0378 4.2471 4.2471 4.2686 4.2686 5.7119 5.7119 5.7366 5.7366 11.5778 11.5778 11.5997 11.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4174 0.0000 ( 5224 PWs) bands (ev): -23.3718 -23.3715 -23.3501 -23.3500 -21.4300 -21.4294 -21.3261 -21.3261 -20.7011 -20.7010 -20.6774 -20.6772 -13.7128 -13.7128 -13.3258 -13.3258 -6.3136 -6.2278 -5.9947 -5.9050 -5.5500 -5.4369 -5.3637 -5.2441 -4.5893 -4.5574 -3.8441 -3.8386 -3.1002 -3.0910 -3.0321 -3.0305 -2.1239 -2.0995 -1.9976 -1.9745 -1.8356 -1.8206 -1.7963 -1.7917 -1.7033 -1.6909 -1.4921 -1.4900 -1.1101 -1.1019 -0.8509 -0.8482 -0.8074 -0.7964 -0.6747 -0.6657 0.8267 0.8429 1.3590 1.3750 4.0349 4.0919 4.2962 4.3569 5.4273 5.4643 5.9856 6.0110 10.6430 10.6611 11.0823 11.0885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4174 0.1718 ( 5222 PWs) bands (ev): -23.3680 -23.3677 -23.3526 -23.3525 -21.4170 -21.4164 -21.3436 -21.3435 -20.6972 -20.6971 -20.6803 -20.6802 -13.6534 -13.6534 -13.3796 -13.3795 -6.3028 -6.2510 -6.0428 -5.9986 -5.5164 -5.4675 -5.2755 -5.2321 -4.5086 -4.4858 -3.9867 -3.9835 -3.0653 -3.0590 -2.9783 -2.9743 -2.1194 -2.1120 -1.9733 -1.9534 -1.9057 -1.8927 -1.7871 -1.7813 -1.5472 -1.5437 -1.4417 -1.4398 -1.1494 -1.1476 -0.8683 -0.8591 -0.8115 -0.8020 -0.7806 -0.7616 0.9011 0.9131 1.2782 1.2895 4.0653 4.1026 4.2802 4.3152 5.5092 5.5314 5.9068 5.9257 10.7206 10.7343 11.0666 11.0742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4174-0.3436 ( 5226 PWs) bands (ev): -23.3597 -23.3597 -23.3595 -23.3595 -21.3825 -21.3825 -21.3821 -21.3821 -20.6882 -20.6882 -20.6881 -20.6881 -13.5137 -13.5137 -13.5136 -13.5136 -6.1999 -6.1999 -6.1926 -6.1926 -5.3458 -5.3458 -5.3337 -5.3337 -4.2786 -4.2786 -4.2665 -4.2665 -2.9698 -2.9698 -2.9659 -2.9659 -2.0983 -2.0983 -2.0869 -2.0869 -1.8222 -1.8222 -1.8121 -1.8121 -1.3165 -1.3165 -1.3010 -1.3010 -1.1758 -1.1758 -1.1620 -1.1620 -0.7932 -0.7932 -0.7897 -0.7897 1.0835 1.0835 1.0964 1.0964 4.1779 4.1779 4.1920 4.1920 5.7099 5.7099 5.7229 5.7229 10.9144 10.9144 10.9251 10.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2422 0.0000 ( 5210 PWs) bands (ev): -23.3895 -23.3886 -23.3480 -23.3479 -21.4202 -21.4191 -21.3214 -21.3211 -20.7144 -20.7139 -20.6631 -20.6624 -13.7572 -13.7572 -13.2528 -13.2528 -6.3972 -6.2844 -6.0656 -5.9505 -5.4776 -5.3726 -5.2553 -5.1451 -4.5709 -4.5672 -3.7440 -3.7437 -3.1457 -3.1293 -3.1045 -3.0886 -2.0643 -2.0631 -1.9522 -1.9479 -1.8344 -1.8328 -1.7665 -1.7587 -1.7432 -1.7428 -1.5233 -1.5224 -1.0894 -1.0887 -0.8752 -0.8618 -0.8416 -0.8269 -0.8141 -0.7851 0.8061 0.8072 1.3411 1.3414 4.0895 4.1968 4.2941 4.4171 5.3444 5.3896 5.9186 5.9489 10.1808 10.1996 10.8969 10.9025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2422 0.1718 ( 5210 PWs) bands (ev): -23.3828 -23.3820 -23.3533 -23.3533 -21.4085 -21.4075 -21.3388 -21.3384 -20.7056 -20.7053 -20.6694 -20.6688 -13.6832 -13.6832 -13.3266 -13.3266 -6.3287 -6.2536 -6.0084 -5.9440 -5.5575 -5.5081 -5.2616 -5.2227 -4.4785 -4.4767 -3.9103 -3.9097 -3.1094 -3.1062 -3.0088 -3.0038 -1.9972 -1.9962 -1.9687 -1.9672 -1.8937 -1.8923 -1.8344 -1.8341 -1.5395 -1.5379 -1.4696 -1.4687 -1.1473 -1.1467 -0.9446 -0.9355 -0.8245 -0.8228 -0.8092 -0.8003 0.8763 0.8772 1.2555 1.2557 4.0606 4.1301 4.2065 4.2714 5.5311 5.5500 5.8957 5.9172 10.2773 10.2908 10.8355 10.8382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2422-0.3436 ( 5218 PWs) bands (ev): -23.3674 -23.3674 -23.3670 -23.3670 -21.3766 -21.3766 -21.3758 -21.3758 -20.6862 -20.6862 -20.6861 -20.6861 -13.5049 -13.5049 -13.5047 -13.5047 -6.1280 -6.1280 -6.1118 -6.1118 -5.4430 -5.4430 -5.4259 -5.4259 -4.2269 -4.2269 -4.2266 -4.2266 -2.9979 -2.9979 -2.9959 -2.9959 -2.0034 -2.0034 -2.0025 -2.0025 -1.8649 -1.8649 -1.8644 -1.8644 -1.3085 -1.3085 -1.3075 -1.3075 -1.2127 -1.2127 -1.2123 -1.2123 -0.8003 -0.8003 -0.7980 -0.7980 1.0582 1.0582 1.0586 1.0586 4.0934 4.0934 4.1009 4.1009 5.7818 5.7818 5.7870 5.7870 10.5609 10.5609 10.5652 10.5652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0669-0.0000 ( 5230 PWs) bands (ev): -23.4166 -23.4157 -23.3484 -23.3482 -21.4016 -21.4008 -21.3084 -21.3079 -20.7236 -20.7228 -20.6584 -20.6574 -13.7750 -13.7749 -13.1856 -13.1856 -6.3932 -6.2801 -6.1570 -6.0447 -5.4433 -5.4055 -5.1840 -5.1466 -4.3652 -4.3491 -3.7166 -3.7101 -3.1542 -3.1415 -3.1147 -3.1011 -2.1254 -2.1221 -1.9694 -1.9543 -1.8953 -1.8788 -1.7464 -1.7398 -1.7007 -1.6946 -1.5886 -1.5860 -1.1711 -1.1628 -0.9073 -0.8913 -0.8885 -0.8765 -0.8109 -0.8083 0.7431 0.7473 1.1922 1.2007 4.0996 4.2014 4.2967 4.3956 5.4670 5.4680 5.9883 5.9905 10.0132 10.0263 11.1986 11.2143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0669 0.1718 ( 5224 PWs) bands (ev): -23.4060 -23.4053 -23.3577 -23.3576 -21.3912 -21.3903 -21.3255 -21.3248 -20.7121 -20.7116 -20.6662 -20.6655 -13.6908 -13.6907 -13.2744 -13.2744 -6.2921 -6.2057 -6.0704 -5.9920 -5.5465 -5.5215 -5.2951 -5.2803 -4.2898 -4.2787 -3.8377 -3.8333 -3.0971 -3.0892 -3.0601 -3.0493 -2.0818 -2.0752 -1.9812 -1.9650 -1.9136 -1.8951 -1.8636 -1.8471 -1.5502 -1.5418 -1.5066 -1.4992 -1.2084 -1.2054 -0.9978 -0.9923 -0.8494 -0.8453 -0.8054 -0.8022 0.8046 0.8120 1.1254 1.1327 4.0545 4.1078 4.2300 4.2729 5.6202 5.6298 5.9745 5.9817 10.1588 10.1688 11.0151 11.0251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0669-0.3436 ( 5232 PWs) bands (ev): -23.3813 -23.3813 -23.3809 -23.3809 -21.3616 -21.3616 -21.3608 -21.3608 -20.6873 -20.6873 -20.6871 -20.6871 -13.4849 -13.4849 -13.4848 -13.4848 -6.0625 -6.0625 -6.0424 -6.0424 -5.5442 -5.5442 -5.5236 -5.5236 -4.0847 -4.0847 -4.0797 -4.0797 -3.0218 -3.0218 -3.0182 -3.0182 -2.0311 -2.0311 -2.0067 -2.0067 -1.9357 -1.9357 -1.9112 -1.9112 -1.3602 -1.3602 -1.3509 -1.3509 -1.2360 -1.2360 -1.2257 -1.2257 -0.8101 -0.8101 -0.8085 -0.8085 0.9611 0.9611 0.9718 0.9718 4.0832 4.0832 4.1015 4.1015 5.8626 5.8626 5.8701 5.8701 10.5598 10.5598 10.5670 10.5670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1625 0.0000 ( 5222 PWs) bands (ev): -23.3987 -23.3987 -23.3633 -23.3633 -21.4017 -21.4017 -21.3093 -21.3093 -20.7082 -20.7082 -20.6750 -20.6750 -13.7704 -13.7704 -13.1903 -13.1903 -6.3162 -6.3162 -6.1548 -6.1548 -5.4484 -5.4484 -5.1770 -5.1770 -4.0811 -4.0811 -3.9446 -3.9446 -3.1610 -3.1610 -3.0878 -3.0878 -2.1709 -2.1709 -1.9979 -1.9979 -1.8271 -1.8271 -1.7502 -1.7502 -1.6891 -1.6891 -1.4569 -1.4569 -1.3260 -1.3260 -0.8863 -0.8863 -0.8514 -0.8514 -0.7867 -0.7867 0.7106 0.7106 1.1443 1.1443 4.1962 4.1962 4.3559 4.3559 5.5604 5.5604 6.0190 6.0190 11.4549 11.4549 11.7229 11.7229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1625 0.1718 ( 5228 PWs) bands (ev): -23.3929 -23.3928 -23.3678 -23.3677 -21.3913 -21.3912 -21.3262 -21.3261 -20.7020 -20.7019 -20.6784 -20.6783 -13.6873 -13.6872 -13.2775 -13.2774 -6.2382 -6.2304 -6.0736 -6.0666 -5.5658 -5.5448 -5.3041 -5.3010 -4.0680 -4.0622 -3.9900 -3.9832 -3.1247 -3.1231 -3.0298 -3.0261 -2.1482 -2.1408 -2.0196 -2.0092 -1.8605 -1.8515 -1.8513 -1.8288 -1.5815 -1.5781 -1.3751 -1.3721 -1.3290 -1.3282 -0.9815 -0.9789 -0.8267 -0.8265 -0.7878 -0.7862 0.7709 0.7855 1.0830 1.0948 4.1475 4.1566 4.2546 4.2844 5.6829 5.6884 5.9891 6.0027 11.5214 11.5261 11.6400 11.6499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1625-0.3436 ( 5220 PWs) bands (ev): -23.3796 -23.3796 -23.3795 -23.3795 -21.3620 -21.3620 -21.3619 -21.3619 -20.6888 -20.6888 -20.6887 -20.6887 -13.4844 -13.4844 -13.4843 -13.4843 -6.0565 -6.0565 -6.0510 -6.0510 -5.5630 -5.5630 -5.5562 -5.5562 -4.0374 -4.0374 -4.0296 -4.0296 -3.0381 -3.0381 -3.0338 -3.0338 -2.0876 -2.0876 -2.0742 -2.0742 -1.9020 -1.9020 -1.8823 -1.8823 -1.3812 -1.3812 -1.3806 -1.3806 -1.2070 -1.2070 -1.2039 -1.2039 -0.7983 -0.7983 -0.7968 -0.7968 0.9291 0.9291 0.9494 0.9494 4.1359 4.1359 4.1660 4.1660 5.8831 5.8831 5.8901 5.8901 11.5708 11.5708 11.5776 11.5776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0128 0.0000 ( 5221 PWs) bands (ev): -23.3903 -23.3900 -23.3586 -23.3585 -21.4113 -21.4106 -21.3148 -21.3147 -20.7065 -20.7064 -20.6753 -20.6751 -13.7548 -13.7548 -13.2321 -13.2321 -6.3597 -6.2578 -6.1292 -6.0246 -5.5015 -5.4253 -5.2657 -5.1853 -4.3096 -4.2778 -3.8787 -3.8700 -3.1597 -3.1418 -3.0559 -3.0418 -2.1461 -2.1383 -1.9665 -1.9498 -1.8652 -1.8587 -1.7233 -1.7099 -1.6956 -1.6939 -1.5394 -1.5380 -1.2313 -1.2244 -0.8583 -0.8534 -0.8351 -0.8102 -0.7931 -0.7654 0.7457 0.7616 1.2048 1.2202 4.1228 4.2355 4.2677 4.3858 5.4951 5.5265 5.9975 6.0174 11.0117 11.0212 11.7815 11.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0128 0.1718 ( 5224 PWs) bands (ev): -23.3849 -23.3846 -23.3625 -23.3624 -21.4000 -21.3994 -21.3319 -21.3318 -20.7009 -20.7008 -20.6787 -20.6785 -13.6786 -13.6785 -13.3091 -13.3090 -6.2985 -6.2396 -6.0409 -5.9858 -5.5866 -5.5469 -5.2914 -5.2571 -4.2642 -4.2412 -3.9589 -3.9524 -3.1014 -3.0914 -3.0207 -3.0129 -2.1254 -2.1146 -1.9994 -1.9781 -1.8726 -1.8651 -1.8177 -1.8057 -1.5638 -1.5570 -1.4538 -1.4469 -1.2409 -1.2393 -0.9409 -0.9316 -0.8249 -0.8225 -0.7899 -0.7791 0.8143 0.8302 1.1416 1.1552 4.1041 4.1600 4.2495 4.3050 5.6134 5.6306 5.9598 5.9768 11.0936 11.1029 11.6595 11.6779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0128-0.3436 ( 5226 PWs) bands (ev): -23.3730 -23.3730 -23.3728 -23.3728 -21.3688 -21.3688 -21.3684 -21.3684 -20.6887 -20.6887 -20.6885 -20.6885 -13.4942 -13.4942 -13.4941 -13.4941 -6.1177 -6.1177 -6.1072 -6.1072 -5.4819 -5.4819 -5.4675 -5.4675 -4.1266 -4.1266 -4.1141 -4.1141 -3.0175 -3.0175 -3.0125 -3.0125 -2.0848 -2.0848 -2.0630 -2.0630 -1.8721 -1.8721 -1.8505 -1.8505 -1.3706 -1.3706 -1.3574 -1.3574 -1.1980 -1.1980 -1.1855 -1.1855 -0.7979 -0.7979 -0.7947 -0.7947 0.9780 0.9780 0.9970 0.9970 4.1459 4.1459 4.1717 4.1717 5.8223 5.8223 5.8353 5.8353 11.3366 11.3366 11.3519 11.3519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1880 0.0000 ( 5224 PWs) bands (ev): -23.3718 -23.3715 -23.3501 -23.3500 -21.4300 -21.4294 -21.3261 -21.3261 -20.7011 -20.7010 -20.6774 -20.6772 -13.7128 -13.7128 -13.3258 -13.3258 -6.3136 -6.2278 -5.9947 -5.9050 -5.5500 -5.4369 -5.3637 -5.2441 -4.5893 -4.5574 -3.8441 -3.8386 -3.1002 -3.0910 -3.0321 -3.0305 -2.1239 -2.0995 -1.9976 -1.9745 -1.8356 -1.8206 -1.7963 -1.7917 -1.7033 -1.6909 -1.4921 -1.4900 -1.1101 -1.1019 -0.8509 -0.8482 -0.8074 -0.7964 -0.6747 -0.6657 0.8267 0.8429 1.3590 1.3750 4.0349 4.0919 4.2962 4.3569 5.4273 5.4643 5.9856 6.0110 10.6430 10.6611 11.0823 11.0885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1880 0.1718 ( 5222 PWs) bands (ev): -23.3680 -23.3677 -23.3526 -23.3525 -21.4170 -21.4164 -21.3436 -21.3435 -20.6972 -20.6971 -20.6803 -20.6802 -13.6534 -13.6534 -13.3796 -13.3795 -6.3028 -6.2510 -6.0428 -5.9986 -5.5164 -5.4675 -5.2755 -5.2321 -4.5086 -4.4858 -3.9867 -3.9835 -3.0653 -3.0590 -2.9783 -2.9743 -2.1194 -2.1120 -1.9733 -1.9534 -1.9057 -1.8927 -1.7871 -1.7813 -1.5472 -1.5437 -1.4417 -1.4398 -1.1494 -1.1476 -0.8683 -0.8591 -0.8115 -0.8020 -0.7806 -0.7616 0.9011 0.9131 1.2782 1.2895 4.0653 4.1026 4.2802 4.3152 5.5092 5.5314 5.9068 5.9257 10.7206 10.7343 11.0666 11.0742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1880-0.3436 ( 5226 PWs) bands (ev): -23.3597 -23.3597 -23.3595 -23.3595 -21.3825 -21.3825 -21.3821 -21.3821 -20.6882 -20.6882 -20.6881 -20.6881 -13.5137 -13.5137 -13.5136 -13.5136 -6.1999 -6.1999 -6.1926 -6.1926 -5.3458 -5.3458 -5.3337 -5.3337 -4.2786 -4.2786 -4.2665 -4.2665 -2.9698 -2.9698 -2.9659 -2.9659 -2.0983 -2.0983 -2.0869 -2.0869 -1.8222 -1.8222 -1.8121 -1.8121 -1.3165 -1.3165 -1.3010 -1.3010 -1.1758 -1.1758 -1.1620 -1.1620 -0.7932 -0.7932 -0.7897 -0.7897 1.0835 1.0835 1.0964 1.0964 4.1779 4.1779 4.1920 4.1920 5.7099 5.7099 5.7229 5.7229 10.9144 10.9144 10.9251 10.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6882 0.0000 ( 5224 PWs) bands (ev): -23.3611 -23.3611 -23.3469 -23.3469 -21.4392 -21.4392 -21.3320 -21.3320 -20.6966 -20.6966 -20.6800 -20.6800 -13.6817 -13.6817 -13.3824 -13.3824 -6.2357 -6.2357 -5.9161 -5.9161 -5.5183 -5.5183 -5.3084 -5.3084 -4.7002 -4.7002 -3.8248 -3.8248 -3.1151 -3.1151 -2.9839 -2.9839 -2.0975 -2.0975 -2.0656 -2.0656 -1.8504 -1.8504 -1.7379 -1.7379 -1.7101 -1.7101 -1.4549 -1.4549 -1.0500 -1.0500 -0.8503 -0.8503 -0.8029 -0.8029 -0.6026 -0.6026 0.8746 0.8746 1.4541 1.4541 3.9966 3.9966 4.3232 4.3232 5.4296 5.4296 6.0015 6.0015 10.4402 10.4402 10.8705 10.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6882 0.1718 ( 5226 PWs) bands (ev): -23.3584 -23.3584 -23.3484 -23.3484 -21.4253 -21.4253 -21.3496 -21.3496 -20.6940 -20.6940 -20.6822 -20.6822 -13.6336 -13.6336 -13.4218 -13.4218 -6.2593 -6.2593 -6.0630 -6.0630 -5.4192 -5.4192 -5.2580 -5.2580 -4.6041 -4.6041 -4.0042 -4.0042 -3.0380 -3.0380 -2.9599 -2.9599 -2.1174 -2.1174 -1.9674 -1.9674 -1.9556 -1.9556 -1.7474 -1.7474 -1.5398 -1.5398 -1.4110 -1.4110 -1.1092 -1.1092 -0.8501 -0.8501 -0.7936 -0.7936 -0.7458 -0.7458 0.9488 0.9488 1.3594 1.3594 4.0612 4.0612 4.3043 4.3043 5.4835 5.4835 5.8914 5.8914 10.5390 10.5390 10.8440 10.8440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6882-0.3436 ( 5220 PWs) bands (ev): -23.3528 -23.3528 -23.3528 -23.3528 -21.3893 -21.3893 -21.3893 -21.3893 -20.6879 -20.6879 -20.6879 -20.6879 -13.5234 -13.5234 -13.5234 -13.5234 -6.2292 -6.2292 -6.2292 -6.2292 -5.2822 -5.2822 -5.2822 -5.2822 -4.3406 -4.3406 -4.3406 -4.3406 -2.9380 -2.9380 -2.9380 -2.9380 -2.1176 -2.1176 -2.1176 -2.1176 -1.8035 -1.8035 -1.8035 -1.8035 -1.2686 -1.2686 -1.2686 -1.2686 -1.1628 -1.1628 -1.1628 -1.1628 -0.7881 -0.7881 -0.7881 -0.7881 1.1438 1.1438 1.1438 1.1438 4.2047 4.2047 4.2047 4.2047 5.6608 5.6608 5.6608 5.6608 10.7238 10.7238 10.7238 10.7238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.2807 ev ! total energy = -351.43654570 Ry Harris-Foulkes estimate = -351.43654562 Ry estimated scf accuracy < 4.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -188.73381820 Ry hartree contribution = 122.79117084 Ry xc contribution = -74.51310656 Ry ewald contribution = -210.98079178 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BrF3.save init_run : 9.01s CPU 30.38s WALL ( 1 calls) electrons : 226.25s CPU 231.46s WALL ( 1 calls) Called by init_run: wfcinit : 5.46s CPU 8.72s WALL ( 1 calls) potinit : 0.59s CPU 3.25s WALL ( 1 calls) Called by electrons: c_bands : 197.02s CPU 199.09s WALL ( 11 calls) sum_band : 27.37s CPU 28.44s WALL ( 11 calls) v_of_rho : 0.42s CPU 1.76s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.40s CPU 1.14s WALL ( 12 calls) newd : 0.85s CPU 3.23s WALL ( 12 calls) mix_rho : 0.55s CPU 1.65s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.40s WALL ( 1380 calls) cegterg : 192.17s CPU 193.91s WALL ( 660 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.34s WALL ( 660 calls) addusdens : 0.32s CPU 0.40s WALL ( 11 calls) Called by *egterg: h_psi : 110.26s CPU 112.97s WALL ( 2260 calls) s_psi : 5.89s CPU 6.18s WALL ( 2260 calls) g_psi : 0.17s CPU 0.19s WALL ( 1540 calls) cdiaghg : 42.22s CPU 43.63s WALL ( 2200 calls) cegterg:over : 15.57s CPU 15.22s WALL ( 1540 calls) cegterg:upda : 2.89s CPU 3.49s WALL ( 1540 calls) cegterg:last : 1.88s CPU 2.08s WALL ( 660 calls) Called by h_psi: h_psi:vloc : 94.69s CPU 95.73s WALL ( 2260 calls) h_psi:vnl : 15.42s CPU 16.60s WALL ( 2260 calls) add_vuspsi : 4.31s CPU 5.04s WALL ( 2260 calls) General routines calbec : 15.58s CPU 15.76s WALL ( 2920 calls) fft : 0.83s CPU 2.84s WALL ( 356 calls) ffts : 0.05s CPU 0.17s WALL ( 92 calls) fftw : 109.05s CPU 110.12s WALL ( 520176 calls) interpolate : 0.11s CPU 0.40s WALL ( 92 calls) Parallel routines fft_scatter : 71.56s CPU 71.78s WALL ( 520624 calls) PWSCF : 4m 8.00s CPU 6m26.62s WALL This run was terminated on: 0:31:48 28Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=