Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 39 12 2923 1282 215 Max 69 40 13 2928 1303 218 Sum 4913 2865 875 210565 93031 15611 bravais-lattice index = 14 lattice parameter (alat) = 14.2896 a.u. unit-cell volume = 2138.1101 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.289616 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.353434 celldm(5)= -0.353434 celldm(6)= -0.353434 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.353434 0.935459 0.000000 ) a(3) = ( -0.353434 -0.511353 0.783328 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.377819 0.697834 ) b(2) = ( 0.000000 1.068994 0.697834 ) b(3) = ( 0.000000 0.000000 1.276605 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3191512), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6383024), wk = 0.0156250 k( 4) = ( 0.0000000 0.2672484 0.1744586), wk = 0.0312500 k( 5) = ( 0.0000000 0.2672484 0.4936098), wk = 0.0312500 k( 6) = ( 0.0000000 0.2672484 -0.4638438), wk = 0.0312500 k( 7) = ( 0.0000000 0.2672484 -0.1446926), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5344968 -0.3489172), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5344968 -0.0297660), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5344968 -0.9872197), wk = 0.0156250 k( 11) = ( 0.2500000 0.0944547 0.1744586), wk = 0.0312500 k( 12) = ( 0.2500000 0.0944547 0.4936098), wk = 0.0312500 k( 13) = ( 0.2500000 0.0944547 -0.4638438), wk = 0.0312500 k( 14) = ( 0.2500000 0.0944547 -0.1446926), wk = 0.0312500 k( 15) = ( 0.2500000 0.3617031 0.3489172), wk = 0.0312500 k( 16) = ( 0.2500000 0.3617031 0.6680685), wk = 0.0312500 k( 17) = ( 0.2500000 0.3617031 -0.2893852), wk = 0.0312500 k( 18) = ( 0.2500000 0.3617031 0.0297660), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4400420 -0.1744586), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4400420 0.1446926), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4400420 -0.8127611), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4400420 -0.4936098), wk = 0.0312500 k( 23) = ( 0.2500000 -0.1727937 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.1727937 0.3191512), wk = 0.0312500 k( 25) = ( 0.2500000 -0.1727937 -0.6383024), wk = 0.0312500 k( 26) = ( 0.2500000 -0.1727937 -0.3191512), wk = 0.0312500 k( 27) = ( -0.5000000 -0.1889095 -0.3489172), wk = 0.0156250 k( 28) = ( -0.5000000 -0.1889095 -0.0297660), wk = 0.0312500 k( 29) = ( -0.5000000 -0.1889095 -0.9872197), wk = 0.0156250 k( 30) = ( -0.5000000 0.0783389 -0.1744586), wk = 0.0312500 k( 31) = ( -0.5000000 0.0783389 0.1446926), wk = 0.0312500 k( 32) = ( -0.5000000 0.0783389 -0.8127611), wk = 0.0312500 k( 33) = ( -0.5000000 0.0783389 -0.4936098), wk = 0.0312500 k( 34) = ( -0.5000000 -0.7234062 -0.6978345), wk = 0.0156250 k( 35) = ( -0.5000000 -0.7234062 -0.3786832), wk = 0.0312500 k( 36) = ( -0.5000000 -0.7234062 -1.3361369), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 210565 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 93031 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 330, 116) NL pseudopotentials 0.94 Mb ( 165, 372) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2924) G-vector shells 0.02 Mb ( 2564) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.34 Mb ( 330, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.32 Mb ( 372, 2, 116) Arrays for rho mixing 1.60 Mb ( 13122, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.99668, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 12.8 secs per-process dynamical memory: 63.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 1.311E-07 0.000E+00 total cpu time spent up to now is 46.3 secs total energy = -457.20701914 Ry Harris-Foulkes estimate = -460.73372164 Ry estimated scf accuracy < 4.96522452 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-03, avg # of iterations = 3.0 negative rho (up, down): 6.660E-08 0.000E+00 total cpu time spent up to now is 80.0 secs total energy = -458.60932860 Ry Harris-Foulkes estimate = -460.47115502 Ry estimated scf accuracy < 3.70522229 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 1.0 negative rho (up, down): 8.798E-06 0.000E+00 total cpu time spent up to now is 98.6 secs total energy = -458.56710854 Ry Harris-Foulkes estimate = -458.90867702 Ry estimated scf accuracy < 0.51766947 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-04, avg # of iterations = 4.2 negative rho (up, down): 1.700E-05 0.000E+00 total cpu time spent up to now is 137.5 secs total energy = -459.36327604 Ry Harris-Foulkes estimate = -459.76919252 Ry estimated scf accuracy < 1.32404936 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-04, avg # of iterations = 1.1 negative rho (up, down): 7.894E-06 0.000E+00 total cpu time spent up to now is 156.5 secs total energy = -459.24243102 Ry Harris-Foulkes estimate = -459.39546306 Ry estimated scf accuracy < 0.55793951 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-04, avg # of iterations = 2.0 negative rho (up, down): 7.365E-06 0.000E+00 total cpu time spent up to now is 182.3 secs total energy = -459.36018142 Ry Harris-Foulkes estimate = -459.36198428 Ry estimated scf accuracy < 0.02621756 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.73E-05, avg # of iterations = 10.4 negative rho (up, down): 1.073E-05 0.000E+00 total cpu time spent up to now is 228.3 secs total energy = -459.36248726 Ry Harris-Foulkes estimate = -459.36441818 Ry estimated scf accuracy < 0.01985388 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 1.1 negative rho (up, down): 1.637E-05 0.000E+00 total cpu time spent up to now is 247.1 secs total energy = -459.36113074 Ry Harris-Foulkes estimate = -459.36279210 Ry estimated scf accuracy < 0.01385900 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 1.0 negative rho (up, down): 1.232E-05 0.000E+00 total cpu time spent up to now is 265.5 secs total energy = -459.35694168 Ry Harris-Foulkes estimate = -459.36137308 Ry estimated scf accuracy < 0.00983954 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 3.6 negative rho (up, down): 1.137E-05 0.000E+00 total cpu time spent up to now is 290.8 secs total energy = -459.35836578 Ry Harris-Foulkes estimate = -459.35831189 Ry estimated scf accuracy < 0.00079587 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-07, avg # of iterations = 5.5 negative rho (up, down): 1.133E-05 0.000E+00 total cpu time spent up to now is 333.0 secs total energy = -459.35962887 Ry Harris-Foulkes estimate = -459.35963225 Ry estimated scf accuracy < 0.00001597 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 2.3 negative rho (up, down): 1.113E-05 0.000E+00 total cpu time spent up to now is 354.7 secs total energy = -459.35963280 Ry Harris-Foulkes estimate = -459.35962989 Ry estimated scf accuracy < 0.00001037 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 1.5 negative rho (up, down): 1.087E-05 0.000E+00 total cpu time spent up to now is 374.2 secs total energy = -459.35964100 Ry Harris-Foulkes estimate = -459.35963345 Ry estimated scf accuracy < 0.00001598 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 3.9 negative rho (up, down): 1.090E-05 0.000E+00 total cpu time spent up to now is 405.0 secs total energy = -459.35964267 Ry Harris-Foulkes estimate = -459.35964426 Ry estimated scf accuracy < 0.00004771 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 1.0 negative rho (up, down): 1.078E-05 0.000E+00 total cpu time spent up to now is 423.6 secs total energy = -459.35964562 Ry Harris-Foulkes estimate = -459.35964280 Ry estimated scf accuracy < 0.00004464 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 3.2 negative rho (up, down): 1.092E-05 0.000E+00 total cpu time spent up to now is 447.0 secs total energy = -459.35962044 Ry Harris-Foulkes estimate = -459.35964732 Ry estimated scf accuracy < 0.00006082 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 3.0 negative rho (up, down): 1.099E-05 0.000E+00 total cpu time spent up to now is 481.1 secs total energy = -459.35962631 Ry Harris-Foulkes estimate = -459.35962810 Ry estimated scf accuracy < 0.00000332 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-09, avg # of iterations = 4.0 negative rho (up, down): 1.098E-05 0.000E+00 total cpu time spent up to now is 505.9 secs total energy = -459.35962684 Ry Harris-Foulkes estimate = -459.35962694 Ry estimated scf accuracy < 0.00000045 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-10, avg # of iterations = 3.0 negative rho (up, down): 1.102E-05 0.000E+00 total cpu time spent up to now is 540.1 secs total energy = -459.35962695 Ry Harris-Foulkes estimate = -459.35962719 Ry estimated scf accuracy < 0.00000038 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-10, avg # of iterations = 3.6 negative rho (up, down): 1.102E-05 0.000E+00 total cpu time spent up to now is 574.8 secs total energy = -459.35962711 Ry Harris-Foulkes estimate = -459.35962714 Ry estimated scf accuracy < 0.00000022 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 1.0 negative rho (up, down): 1.101E-05 0.000E+00 total cpu time spent up to now is 593.4 secs total energy = -459.35962707 Ry Harris-Foulkes estimate = -459.35962711 Ry estimated scf accuracy < 0.00000015 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 1.1 negative rho (up, down): 1.100E-05 0.000E+00 total cpu time spent up to now is 612.4 secs total energy = -459.35962705 Ry Harris-Foulkes estimate = -459.35962708 Ry estimated scf accuracy < 0.00000005 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-11, avg # of iterations = 3.0 negative rho (up, down): 1.100E-05 0.000E+00 total cpu time spent up to now is 645.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11697 PWs) bands (ev): -19.8133 -19.8133 -18.8662 -18.8662 -18.8579 -18.8579 -18.8565 -18.8565 -18.4168 -18.4168 -18.4166 -18.4166 -17.7170 -17.7170 -17.7146 -17.7146 -17.7130 -17.7130 -17.7107 -17.7107 -17.7058 -17.7058 -17.6948 -17.6948 -8.7252 -8.7252 -8.7249 -8.7249 -7.8486 -7.8486 -7.8464 -7.8464 -7.6632 -7.6632 -5.9718 -5.9718 -5.9125 -5.9125 -5.8046 -5.8046 -5.7966 -5.7966 -5.6102 -5.6102 -5.6079 -5.6079 -4.8929 -4.8929 -3.7730 -3.7730 -3.7705 -3.7705 -3.3487 -3.3487 -2.9748 -2.9748 -2.9116 -2.9116 -2.9079 -2.9079 -2.5717 -2.5717 -2.5710 -2.5710 -2.4633 -2.4633 -2.2016 -2.2016 -2.1811 -2.1811 -2.1591 -2.1591 -1.8982 -1.8982 -1.8959 -1.8959 -1.8071 -1.8071 -1.4591 -1.4591 -1.4277 -1.4277 -1.4180 -1.4180 -1.0960 -1.0960 -1.0899 -1.0899 -0.8077 -0.8077 -0.7300 -0.7300 -0.7219 -0.7219 -0.4987 -0.4987 5.4091 5.4091 8.7466 8.7466 8.7469 8.7469 8.8595 8.8595 8.8669 8.8669 8.8871 8.8871 8.9194 8.9194 9.1530 9.1530 9.3637 9.3637 9.3659 9.3659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3192 ( 11638 PWs) bands (ev): -19.7307 -19.7307 -19.1065 -19.1065 -18.8852 -18.8852 -18.8659 -18.8659 -18.3762 -18.3762 -18.2282 -18.2282 -17.7360 -17.7360 -17.7230 -17.7230 -17.7152 -17.7152 -17.7075 -17.7075 -17.7005 -17.7005 -17.6940 -17.6940 -9.0407 -9.0407 -8.7496 -8.7496 -7.8615 -7.8615 -7.6857 -7.6857 -7.3565 -7.3565 -6.0285 -6.0285 -5.9177 -5.9177 -5.8262 -5.8262 -5.7551 -5.7551 -5.6031 -5.6031 -5.5167 -5.5167 -5.0062 -5.0062 -3.7890 -3.7890 -3.7142 -3.7142 -3.3659 -3.3659 -3.0610 -3.0610 -2.9593 -2.9593 -2.8866 -2.8866 -2.5494 -2.5494 -2.5019 -2.5019 -2.4629 -2.4629 -2.2510 -2.2510 -2.1524 -2.1524 -2.1180 -2.1180 -1.9574 -1.9574 -1.9028 -1.9028 -1.8793 -1.8793 -1.5913 -1.5913 -1.5017 -1.5017 -1.3412 -1.3412 -1.1295 -1.1295 -1.0121 -1.0121 -0.7481 -0.7481 -0.7396 -0.7396 -0.7196 -0.7196 -0.4705 -0.4705 5.8238 5.8238 8.1010 8.1010 8.5555 8.5555 8.6292 8.6292 8.7618 8.7618 8.8519 8.8519 8.8730 8.8730 9.3050 9.3050 9.3726 9.3726 9.4501 9.4501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6383 ( 11640 PWs) bands (ev): -19.5639 -19.5639 -19.3763 -19.3763 -18.9039 -18.9039 -18.8724 -18.8724 -18.3366 -18.3366 -18.0984 -18.0984 -17.7566 -17.7566 -17.7380 -17.7380 -17.7151 -17.7151 -17.7070 -17.7070 -17.6949 -17.6949 -17.6917 -17.6917 -9.2424 -9.2424 -8.7726 -8.7726 -7.8920 -7.8920 -7.6890 -7.6890 -6.8534 -6.8534 -6.2844 -6.2844 -5.8708 -5.8708 -5.8341 -5.8341 -5.7272 -5.7272 -5.5705 -5.5705 -5.2999 -5.2999 -5.2523 -5.2523 -3.8082 -3.8082 -3.6400 -3.6400 -3.3727 -3.3727 -3.1167 -3.1167 -3.0501 -3.0501 -2.8697 -2.8697 -2.6707 -2.6707 -2.4445 -2.4445 -2.3490 -2.3490 -2.1653 -2.1653 -2.1568 -2.1568 -2.0723 -2.0723 -2.0064 -2.0064 -1.9512 -1.9512 -1.8577 -1.8577 -1.8330 -1.8330 -1.5452 -1.5452 -1.2740 -1.2740 -1.1941 -1.1941 -0.9940 -0.9940 -0.7333 -0.7333 -0.7095 -0.7095 -0.5645 -0.5645 -0.5459 -0.5459 6.7678 6.7678 6.9652 6.9652 8.3989 8.3989 8.5300 8.5300 8.7117 8.7117 8.8414 8.8414 8.8574 8.8574 9.1859 9.1859 9.3942 9.3942 9.4551 9.4552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2672 0.1745 ( 11638 PWs) bands (ev): -19.7307 -19.7307 -19.1065 -19.1065 -18.8852 -18.8852 -18.8659 -18.8659 -18.3763 -18.3763 -18.2281 -18.2281 -17.7360 -17.7360 -17.7230 -17.7230 -17.7152 -17.7152 -17.7075 -17.7075 -17.7005 -17.7005 -17.6940 -17.6940 -9.0407 -9.0407 -8.7496 -8.7496 -7.8615 -7.8615 -7.6857 -7.6857 -7.3565 -7.3565 -6.0285 -6.0285 -5.9177 -5.9177 -5.8262 -5.8262 -5.7551 -5.7551 -5.6031 -5.6031 -5.5167 -5.5167 -5.0062 -5.0062 -3.7890 -3.7890 -3.7142 -3.7142 -3.3659 -3.3659 -3.0610 -3.0610 -2.9593 -2.9593 -2.8866 -2.8866 -2.5494 -2.5494 -2.5019 -2.5019 -2.4629 -2.4629 -2.2510 -2.2510 -2.1524 -2.1524 -2.1180 -2.1180 -1.9574 -1.9574 -1.9028 -1.9028 -1.8793 -1.8793 -1.5913 -1.5913 -1.5017 -1.5017 -1.3412 -1.3412 -1.1295 -1.1295 -1.0121 -1.0121 -0.7481 -0.7481 -0.7396 -0.7396 -0.7196 -0.7196 -0.4705 -0.4705 5.8238 5.8238 8.1010 8.1010 8.5555 8.5555 8.6292 8.6292 8.7618 8.7618 8.8519 8.8519 8.8730 8.8730 9.3050 9.3050 9.3726 9.3726 9.4501 9.4501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2672 0.4936 ( 11639 PWs) bands (ev): -19.5797 -19.5797 -19.3118 -19.3118 -19.0894 -19.0894 -18.6690 -18.6690 -18.4315 -18.4315 -18.0698 -18.0698 -17.7596 -17.7596 -17.7275 -17.7275 -17.7177 -17.7177 -17.7054 -17.7054 -17.7004 -17.7004 -17.6929 -17.6929 -9.2745 -9.2745 -8.6383 -8.6383 -8.1851 -8.1851 -7.4418 -7.4418 -6.8928 -6.8928 -6.3207 -6.3207 -5.8706 -5.8706 -5.8327 -5.8327 -5.7234 -5.7234 -5.4817 -5.4817 -5.4158 -5.4158 -5.2124 -5.2124 -3.7959 -3.7959 -3.6384 -3.6384 -3.4128 -3.4128 -3.1840 -3.1840 -2.9036 -2.9036 -2.8827 -2.8827 -2.7080 -2.7080 -2.4186 -2.4186 -2.3767 -2.3767 -2.1849 -2.1849 -2.1270 -2.1270 -2.0703 -2.0703 -2.0422 -2.0422 -1.9522 -1.9522 -1.8610 -1.8610 -1.7472 -1.7472 -1.5632 -1.5632 -1.4015 -1.4015 -1.1056 -1.1056 -0.9802 -0.9802 -0.7667 -0.7667 -0.6734 -0.6734 -0.6061 -0.6061 -0.5217 -0.5217 6.5756 6.5756 7.5751 7.5751 7.6730 7.6730 8.4971 8.4971 8.7420 8.7420 8.8886 8.8886 9.1037 9.1037 9.2497 9.2497 9.3710 9.3710 9.5290 9.5290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2672-0.4638 ( 11634 PWs) bands (ev): -19.5824 -19.5824 -19.3106 -19.3106 -19.0904 -19.0904 -18.6647 -18.6647 -18.4317 -18.4317 -18.0717 -18.0717 -17.7601 -17.7601 -17.7295 -17.7295 -17.7217 -17.7217 -17.7064 -17.7064 -17.6963 -17.6963 -17.6880 -17.6880 -9.2771 -9.2771 -8.6544 -8.6544 -8.2180 -8.2180 -7.4130 -7.4130 -6.8900 -6.8900 -6.2654 -6.2654 -5.9464 -5.9464 -5.8526 -5.8526 -5.6543 -5.6543 -5.5171 -5.5171 -5.4216 -5.4216 -5.1610 -5.1610 -3.7782 -3.7782 -3.5828 -3.5828 -3.4248 -3.4248 -3.1293 -3.1293 -2.9836 -2.9836 -2.8818 -2.8818 -2.7099 -2.7099 -2.4281 -2.4281 -2.3507 -2.3507 -2.2827 -2.2827 -2.1343 -2.1343 -2.0368 -2.0368 -1.9821 -1.9821 -1.9342 -1.9342 -1.8718 -1.8718 -1.7192 -1.7192 -1.5428 -1.5428 -1.4544 -1.4544 -1.1708 -1.1708 -1.0102 -1.0102 -0.7895 -0.7895 -0.7456 -0.7456 -0.5636 -0.5636 -0.4669 -0.4669 6.4813 6.4813 7.5487 7.5487 7.7332 7.7332 8.4600 8.4600 8.8584 8.8584 9.0545 9.0545 9.0655 9.0655 9.2662 9.2662 9.4410 9.4412 9.4787 9.4789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2672-0.1447 ( 11646 PWs) bands (ev): -19.7319 -19.7319 -19.1113 -19.1113 -18.8815 -18.8815 -18.8625 -18.8625 -18.3745 -18.3745 -18.2310 -18.2310 -17.7344 -17.7344 -17.7306 -17.7306 -17.7144 -17.7144 -17.7079 -17.7079 -17.6986 -17.6986 -17.6891 -17.6891 -9.0302 -9.0302 -8.7871 -8.7871 -7.8229 -7.8229 -7.8071 -7.8071 -7.2398 -7.2398 -6.0498 -6.0498 -5.9065 -5.9065 -5.8753 -5.8753 -5.7193 -5.7193 -5.5983 -5.5983 -5.5092 -5.5092 -4.9830 -4.9830 -3.7513 -3.7513 -3.6966 -3.6966 -3.3634 -3.3634 -3.0548 -3.0548 -2.9458 -2.9458 -2.9303 -2.9303 -2.5632 -2.5632 -2.4854 -2.4854 -2.4092 -2.4092 -2.3086 -2.3086 -2.1954 -2.1954 -2.1219 -2.1219 -1.9476 -1.9476 -1.9080 -1.9080 -1.7779 -1.7779 -1.5588 -1.5588 -1.5244 -1.5244 -1.4413 -1.4413 -1.0985 -1.0985 -1.0627 -1.0627 -0.8605 -0.8605 -0.7829 -0.7829 -0.6519 -0.6519 -0.4149 -0.4149 5.7890 5.7890 7.9445 7.9445 8.5871 8.5871 8.6649 8.6649 8.8015 8.8015 8.8766 8.8766 9.0605 9.0605 9.1903 9.1903 9.3783 9.3783 9.5380 9.5381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5345-0.3489 ( 11640 PWs) bands (ev): -19.5639 -19.5639 -19.3763 -19.3763 -18.9039 -18.9039 -18.8724 -18.8724 -18.3366 -18.3366 -18.0984 -18.0984 -17.7566 -17.7566 -17.7380 -17.7380 -17.7151 -17.7151 -17.7070 -17.7070 -17.6949 -17.6949 -17.6917 -17.6917 -9.2424 -9.2424 -8.7726 -8.7726 -7.8920 -7.8920 -7.6890 -7.6890 -6.8534 -6.8534 -6.2844 -6.2844 -5.8708 -5.8708 -5.8341 -5.8341 -5.7272 -5.7272 -5.5705 -5.5705 -5.2999 -5.2999 -5.2523 -5.2523 -3.8082 -3.8082 -3.6400 -3.6400 -3.3727 -3.3727 -3.1167 -3.1167 -3.0501 -3.0501 -2.8697 -2.8697 -2.6707 -2.6707 -2.4445 -2.4445 -2.3490 -2.3490 -2.1653 -2.1653 -2.1568 -2.1568 -2.0723 -2.0723 -2.0064 -2.0064 -1.9512 -1.9512 -1.8577 -1.8577 -1.8330 -1.8330 -1.5453 -1.5453 -1.2740 -1.2740 -1.1941 -1.1941 -0.9940 -0.9940 -0.7333 -0.7333 -0.7095 -0.7095 -0.5645 -0.5645 -0.5459 -0.5459 6.7678 6.7678 6.9652 6.9652 8.3989 8.3989 8.5300 8.5300 8.7117 8.7117 8.8414 8.8414 8.8574 8.8574 9.1859 9.1859 9.3942 9.3942 9.4551 9.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5345-0.0298 ( 11634 PWs) bands (ev): -19.5822 -19.5822 -19.3115 -19.3115 -19.0895 -19.0895 -18.6634 -18.6634 -18.4344 -18.4344 -18.0700 -18.0700 -17.7604 -17.7604 -17.7270 -17.7270 -17.7215 -17.7215 -17.7095 -17.7095 -17.6941 -17.6941 -17.6898 -17.6898 -9.2786 -9.2786 -8.6464 -8.6464 -8.2247 -8.2247 -7.4301 -7.4301 -6.8502 -6.8502 -6.3005 -6.3005 -5.9344 -5.9344 -5.8498 -5.8498 -5.6672 -5.6672 -5.5185 -5.5185 -5.4009 -5.4009 -5.1694 -5.1694 -3.7645 -3.7645 -3.6104 -3.6104 -3.4147 -3.4147 -3.1417 -3.1417 -3.0041 -3.0041 -2.8457 -2.8457 -2.6962 -2.6962 -2.4277 -2.4277 -2.3432 -2.3432 -2.2400 -2.2400 -2.1806 -2.1806 -2.0321 -2.0321 -2.0172 -2.0172 -1.9390 -1.9390 -1.8632 -1.8632 -1.7058 -1.7058 -1.5958 -1.5958 -1.4171 -1.4171 -1.1534 -1.1534 -0.9783 -0.9783 -0.8266 -0.8266 -0.7408 -0.7408 -0.6074 -0.6074 -0.4287 -0.4287 6.4902 6.4902 7.5503 7.5503 7.7275 7.7275 8.4643 8.4643 8.7845 8.7845 8.9229 8.9229 9.1534 9.1534 9.2928 9.2928 9.3395 9.3395 9.5160 9.5160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5345-0.9872 ( 11608 PWs) bands (ev): -19.5676 -19.5676 -19.3792 -19.3792 -18.9027 -18.9027 -18.8649 -18.8649 -18.3337 -18.3337 -18.1053 -18.1053 -17.7521 -17.7521 -17.7459 -17.7459 -17.7128 -17.7128 -17.7106 -17.7106 -17.6918 -17.6918 -17.6854 -17.6854 -9.2328 -9.2328 -8.8425 -8.8425 -7.8459 -7.8459 -7.7745 -7.7745 -6.7313 -6.7313 -6.2855 -6.2855 -5.9126 -5.9126 -5.8966 -5.8966 -5.6695 -5.6695 -5.5807 -5.5807 -5.2948 -5.2948 -5.1852 -5.1852 -3.7260 -3.7260 -3.5456 -3.5456 -3.4800 -3.4800 -3.0464 -3.0464 -2.9927 -2.9927 -2.9296 -2.9296 -2.7038 -2.7038 -2.4449 -2.4449 -2.3417 -2.3417 -2.2792 -2.2792 -2.2379 -2.2379 -2.0618 -2.0618 -1.9931 -1.9931 -1.9112 -1.9112 -1.7756 -1.7756 -1.6207 -1.6207 -1.5979 -1.5979 -1.5143 -1.5143 -1.1155 -1.1155 -1.0125 -1.0125 -0.9848 -0.9848 -0.7725 -0.7725 -0.5317 -0.5317 -0.4051 -0.4051 6.6870 6.6870 6.8239 6.8239 8.5035 8.5035 8.5365 8.5365 8.7891 8.7891 8.8246 8.8246 9.0410 9.0410 9.2551 9.2551 9.3735 9.3735 9.4870 9.4870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0945 0.1745 ( 11638 PWs) bands (ev): -19.7307 -19.7307 -19.1065 -19.1065 -18.8852 -18.8852 -18.8659 -18.8659 -18.3763 -18.3763 -18.2281 -18.2281 -17.7360 -17.7360 -17.7230 -17.7230 -17.7152 -17.7152 -17.7075 -17.7075 -17.7005 -17.7005 -17.6940 -17.6940 -9.0407 -9.0407 -8.7496 -8.7496 -7.8615 -7.8615 -7.6857 -7.6857 -7.3565 -7.3565 -6.0285 -6.0285 -5.9177 -5.9177 -5.8262 -5.8262 -5.7551 -5.7551 -5.6031 -5.6031 -5.5167 -5.5167 -5.0062 -5.0062 -3.7890 -3.7890 -3.7142 -3.7142 -3.3659 -3.3659 -3.0610 -3.0610 -2.9593 -2.9593 -2.8866 -2.8866 -2.5494 -2.5494 -2.5019 -2.5019 -2.4629 -2.4629 -2.2510 -2.2510 -2.1524 -2.1524 -2.1180 -2.1180 -1.9574 -1.9574 -1.9028 -1.9028 -1.8794 -1.8794 -1.5913 -1.5913 -1.5017 -1.5017 -1.3412 -1.3412 -1.1295 -1.1295 -1.0121 -1.0121 -0.7481 -0.7481 -0.7396 -0.7396 -0.7196 -0.7196 -0.4705 -0.4705 5.8238 5.8238 8.1010 8.1010 8.5555 8.5555 8.6292 8.6292 8.7618 8.7618 8.8519 8.8519 8.8730 8.8730 9.3051 9.3051 9.3726 9.3726 9.4502 9.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0945 0.4936 ( 11639 PWs) bands (ev): -19.5797 -19.5797 -19.3118 -19.3118 -19.0894 -19.0894 -18.6690 -18.6690 -18.4315 -18.4315 -18.0698 -18.0698 -17.7596 -17.7596 -17.7275 -17.7275 -17.7177 -17.7177 -17.7054 -17.7054 -17.7004 -17.7004 -17.6929 -17.6929 -9.2745 -9.2745 -8.6383 -8.6383 -8.1851 -8.1851 -7.4418 -7.4418 -6.8928 -6.8928 -6.3207 -6.3207 -5.8706 -5.8706 -5.8327 -5.8327 -5.7234 -5.7234 -5.4817 -5.4817 -5.4158 -5.4158 -5.2124 -5.2124 -3.7959 -3.7959 -3.6384 -3.6384 -3.4128 -3.4128 -3.1840 -3.1840 -2.9036 -2.9036 -2.8827 -2.8827 -2.7080 -2.7080 -2.4186 -2.4186 -2.3767 -2.3767 -2.1849 -2.1849 -2.1270 -2.1270 -2.0703 -2.0703 -2.0422 -2.0422 -1.9522 -1.9522 -1.8610 -1.8610 -1.7472 -1.7472 -1.5632 -1.5632 -1.4015 -1.4015 -1.1056 -1.1056 -0.9802 -0.9802 -0.7667 -0.7667 -0.6734 -0.6734 -0.6061 -0.6061 -0.5217 -0.5217 6.5756 6.5756 7.5751 7.5751 7.6730 7.6730 8.4971 8.4971 8.7420 8.7420 8.8886 8.8886 9.1037 9.1037 9.2497 9.2497 9.3710 9.3710 9.5290 9.5290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0945-0.4638 ( 11634 PWs) bands (ev): -19.5822 -19.5822 -19.3115 -19.3115 -19.0895 -19.0895 -18.6634 -18.6634 -18.4344 -18.4344 -18.0700 -18.0700 -17.7604 -17.7604 -17.7270 -17.7270 -17.7215 -17.7215 -17.7095 -17.7095 -17.6941 -17.6941 -17.6898 -17.6898 -9.2786 -9.2786 -8.6464 -8.6464 -8.2247 -8.2247 -7.4301 -7.4301 -6.8502 -6.8502 -6.3004 -6.3004 -5.9344 -5.9344 -5.8498 -5.8498 -5.6672 -5.6672 -5.5185 -5.5185 -5.4009 -5.4009 -5.1694 -5.1694 -3.7645 -3.7645 -3.6104 -3.6104 -3.4147 -3.4147 -3.1417 -3.1417 -3.0041 -3.0041 -2.8457 -2.8457 -2.6962 -2.6962 -2.4277 -2.4277 -2.3432 -2.3432 -2.2400 -2.2400 -2.1806 -2.1806 -2.0321 -2.0321 -2.0172 -2.0172 -1.9390 -1.9390 -1.8632 -1.8632 -1.7058 -1.7058 -1.5958 -1.5958 -1.4171 -1.4171 -1.1534 -1.1534 -0.9783 -0.9783 -0.8266 -0.8266 -0.7408 -0.7408 -0.6074 -0.6074 -0.4287 -0.4287 6.4902 6.4902 7.5503 7.5503 7.7275 7.7275 8.4643 8.4643 8.7845 8.7845 8.9229 8.9229 9.1534 9.1534 9.2928 9.2928 9.3395 9.3395 9.5160 9.5160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0945-0.1447 ( 11646 PWs) bands (ev): -19.7319 -19.7319 -19.1113 -19.1113 -18.8815 -18.8815 -18.8625 -18.8625 -18.3745 -18.3745 -18.2310 -18.2310 -17.7344 -17.7344 -17.7306 -17.7306 -17.7144 -17.7144 -17.7079 -17.7079 -17.6986 -17.6986 -17.6891 -17.6891 -9.0302 -9.0302 -8.7871 -8.7871 -7.8229 -7.8229 -7.8071 -7.8071 -7.2398 -7.2398 -6.0498 -6.0498 -5.9065 -5.9065 -5.8753 -5.8753 -5.7193 -5.7193 -5.5983 -5.5983 -5.5092 -5.5092 -4.9830 -4.9830 -3.7513 -3.7513 -3.6966 -3.6966 -3.3634 -3.3634 -3.0548 -3.0548 -2.9458 -2.9458 -2.9303 -2.9303 -2.5632 -2.5632 -2.4854 -2.4854 -2.4092 -2.4092 -2.3086 -2.3086 -2.1954 -2.1954 -2.1219 -2.1219 -1.9476 -1.9476 -1.9080 -1.9080 -1.7779 -1.7779 -1.5588 -1.5588 -1.5244 -1.5244 -1.4413 -1.4413 -1.0985 -1.0985 -1.0627 -1.0627 -0.8605 -0.8605 -0.7829 -0.7829 -0.6519 -0.6519 -0.4149 -0.4149 5.7890 5.7890 7.9445 7.9445 8.5871 8.5871 8.6649 8.6649 8.8015 8.8015 8.8766 8.8766 9.0605 9.0605 9.1903 9.1903 9.3783 9.3783 9.5380 9.5381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3617 0.3489 ( 11639 PWs) bands (ev): -19.5797 -19.5797 -19.3118 -19.3118 -19.0894 -19.0894 -18.6690 -18.6690 -18.4315 -18.4315 -18.0698 -18.0698 -17.7596 -17.7596 -17.7275 -17.7275 -17.7177 -17.7177 -17.7054 -17.7054 -17.7004 -17.7004 -17.6929 -17.6929 -9.2745 -9.2745 -8.6383 -8.6383 -8.1851 -8.1851 -7.4418 -7.4418 -6.8928 -6.8928 -6.3207 -6.3207 -5.8706 -5.8706 -5.8327 -5.8327 -5.7234 -5.7234 -5.4817 -5.4817 -5.4158 -5.4158 -5.2124 -5.2124 -3.7959 -3.7959 -3.6384 -3.6384 -3.4128 -3.4128 -3.1840 -3.1840 -2.9036 -2.9036 -2.8827 -2.8827 -2.7080 -2.7080 -2.4186 -2.4186 -2.3767 -2.3767 -2.1849 -2.1849 -2.1270 -2.1270 -2.0703 -2.0703 -2.0422 -2.0422 -1.9522 -1.9522 -1.8610 -1.8610 -1.7472 -1.7472 -1.5632 -1.5632 -1.4015 -1.4015 -1.1056 -1.1056 -0.9802 -0.9802 -0.7667 -0.7667 -0.6734 -0.6734 -0.6061 -0.6061 -0.5217 -0.5217 6.5756 6.5756 7.5751 7.5751 7.6730 7.6730 8.4971 8.4971 8.7420 8.7420 8.8886 8.8886 9.1037 9.1037 9.2497 9.2497 9.3710 9.3710 9.5290 9.5290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3617 0.6681 ( 11692 PWs) bands (ev): -19.3799 -19.3799 -19.3792 -19.3792 -19.3739 -19.3739 -18.3410 -18.3410 -18.3336 -18.3336 -18.3305 -18.3305 -17.7452 -17.7452 -17.7419 -17.7419 -17.7341 -17.7341 -17.7175 -17.7175 -17.6907 -17.6907 -17.6891 -17.6891 -8.8104 -8.8104 -8.8090 -8.8090 -8.7972 -8.7972 -6.8244 -6.8244 -6.7766 -6.7766 -6.7727 -6.7727 -5.9268 -5.9268 -5.9268 -5.9268 -5.5150 -5.5150 -5.4302 -5.4302 -5.3372 -5.3372 -5.3348 -5.3348 -3.6173 -3.6173 -3.6165 -3.6165 -3.5410 -3.5410 -3.2842 -3.2842 -2.8784 -2.8784 -2.8108 -2.8108 -2.8108 -2.8108 -2.3915 -2.3915 -2.3900 -2.3900 -2.1430 -2.1430 -2.0885 -2.0885 -2.0881 -2.0881 -2.0071 -2.0071 -1.8595 -1.8595 -1.8554 -1.8554 -1.7283 -1.7283 -1.7283 -1.7283 -1.4941 -1.4941 -1.0512 -1.0512 -1.0456 -1.0456 -0.7345 -0.7345 -0.6560 -0.6560 -0.6555 -0.6555 -0.5092 -0.5092 7.3080 7.3080 7.3540 7.3540 7.3558 7.3558 7.5148 7.5148 8.9993 8.9993 9.1362 9.1362 9.1387 9.1387 9.3987 9.3987 9.3994 9.3994 9.7335 9.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3617-0.2894 ( 11623 PWs) bands (ev): -19.5835 -19.5835 -19.3151 -19.3151 -19.0860 -19.0860 -18.6622 -18.6622 -18.4292 -18.4292 -18.0779 -18.0779 -17.7575 -17.7575 -17.7323 -17.7323 -17.7229 -17.7229 -17.7099 -17.7099 -17.6897 -17.6897 -17.6860 -17.6860 -9.2794 -9.2794 -8.6759 -8.6759 -8.2311 -8.2311 -7.4348 -7.4348 -6.8151 -6.8151 -6.2783 -6.2783 -5.9486 -5.9486 -5.9000 -5.9000 -5.6359 -5.6359 -5.4864 -5.4864 -5.4119 -5.4119 -5.1553 -5.1553 -3.7226 -3.7226 -3.5784 -3.5784 -3.4341 -3.4341 -3.0978 -3.0978 -3.0273 -3.0273 -2.8569 -2.8569 -2.6974 -2.6974 -2.4481 -2.4481 -2.3908 -2.3908 -2.2602 -2.2602 -2.1686 -2.1686 -2.1142 -2.1142 -1.9706 -1.9706 -1.9028 -1.9028 -1.7641 -1.7641 -1.6499 -1.6499 -1.5970 -1.5970 -1.5297 -1.5297 -1.0941 -1.0941 -1.0622 -1.0622 -0.9820 -0.9820 -0.6715 -0.6715 -0.5979 -0.5979 -0.4059 -0.4059 6.4582 6.4582 7.5108 7.5108 7.5747 7.5747 8.6034 8.6034 8.9720 8.9720 9.1254 9.1254 9.1589 9.1589 9.2170 9.2170 9.3849 9.3849 9.5694 9.5694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3617 0.0298 ( 11639 PWs) bands (ev): -19.6548 -19.6548 -19.2078 -19.2078 -18.8700 -18.8700 -18.8674 -18.8674 -18.5900 -18.5900 -17.9777 -17.9777 -17.7666 -17.7666 -17.7161 -17.7161 -17.7115 -17.7115 -17.7045 -17.7045 -17.6961 -17.6961 -17.6876 -17.6876 -9.4552 -9.4552 -8.3896 -8.3896 -7.8845 -7.8845 -7.8626 -7.8626 -6.9792 -6.9792 -6.0709 -6.0709 -5.9065 -5.9065 -5.8438 -5.8438 -5.7453 -5.7453 -5.5329 -5.5329 -5.5144 -5.5144 -5.0979 -5.0979 -3.8316 -3.8316 -3.5944 -3.5944 -3.3719 -3.3719 -3.0752 -3.0752 -2.9486 -2.9486 -2.9190 -2.9190 -2.6400 -2.6400 -2.4310 -2.4310 -2.4186 -2.4186 -2.2726 -2.2726 -2.1705 -2.1705 -2.1246 -2.1246 -1.9939 -1.9939 -1.9347 -1.9347 -1.8408 -1.8408 -1.6232 -1.6232 -1.5289 -1.5289 -1.4231 -1.4231 -1.2386 -1.2386 -0.9871 -0.9871 -0.8974 -0.8974 -0.6631 -0.6631 -0.6195 -0.6195 -0.4143 -0.4143 6.1695 6.1695 7.9598 7.9598 8.1515 8.1515 8.4278 8.4278 8.4593 8.4593 9.1096 9.1096 9.1490 9.1490 9.2087 9.2087 9.3263 9.3263 9.5339 9.5340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4400-0.1745 ( 11634 PWs) bands (ev): -19.5824 -19.5824 -19.3106 -19.3106 -19.0904 -19.0904 -18.6647 -18.6647 -18.4317 -18.4317 -18.0717 -18.0717 -17.7601 -17.7601 -17.7295 -17.7295 -17.7217 -17.7217 -17.7064 -17.7064 -17.6963 -17.6963 -17.6880 -17.6880 -9.2771 -9.2771 -8.6544 -8.6544 -8.2180 -8.2180 -7.4130 -7.4130 -6.8900 -6.8900 -6.2654 -6.2654 -5.9464 -5.9464 -5.8526 -5.8526 -5.6543 -5.6543 -5.5171 -5.5171 -5.4216 -5.4216 -5.1610 -5.1610 -3.7782 -3.7782 -3.5828 -3.5828 -3.4248 -3.4248 -3.1293 -3.1293 -2.9836 -2.9836 -2.8818 -2.8818 -2.7099 -2.7099 -2.4281 -2.4281 -2.3507 -2.3507 -2.2827 -2.2827 -2.1343 -2.1343 -2.0368 -2.0368 -1.9821 -1.9821 -1.9342 -1.9342 -1.8718 -1.8718 -1.7192 -1.7192 -1.5428 -1.5428 -1.4544 -1.4544 -1.1708 -1.1708 -1.0102 -1.0102 -0.7895 -0.7895 -0.7456 -0.7456 -0.5636 -0.5636 -0.4669 -0.4669 6.4813 6.4813 7.5487 7.5487 7.7332 7.7332 8.4600 8.4600 8.8584 8.8584 9.0545 9.0545 9.0655 9.0655 9.2662 9.2662 9.4409 9.4409 9.4788 9.4788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4400 0.1447 ( 11623 PWs) bands (ev): -19.5835 -19.5835 -19.3151 -19.3151 -19.0860 -19.0860 -18.6622 -18.6622 -18.4292 -18.4292 -18.0779 -18.0779 -17.7575 -17.7575 -17.7323 -17.7323 -17.7229 -17.7229 -17.7099 -17.7099 -17.6897 -17.6897 -17.6860 -17.6860 -9.2794 -9.2794 -8.6759 -8.6759 -8.2311 -8.2311 -7.4348 -7.4348 -6.8151 -6.8151 -6.2783 -6.2783 -5.9486 -5.9486 -5.9000 -5.9000 -5.6359 -5.6359 -5.4864 -5.4864 -5.4119 -5.4119 -5.1553 -5.1553 -3.7226 -3.7226 -3.5784 -3.5784 -3.4341 -3.4341 -3.0978 -3.0978 -3.0273 -3.0273 -2.8569 -2.8569 -2.6974 -2.6974 -2.4481 -2.4481 -2.3908 -2.3908 -2.2602 -2.2602 -2.1686 -2.1686 -2.1143 -2.1143 -1.9706 -1.9706 -1.9028 -1.9028 -1.7641 -1.7641 -1.6499 -1.6499 -1.5970 -1.5970 -1.5297 -1.5297 -1.0941 -1.0941 -1.0622 -1.0622 -0.9820 -0.9820 -0.6715 -0.6715 -0.5979 -0.5979 -0.4059 -0.4059 6.4582 6.4582 7.5108 7.5108 7.5747 7.5747 8.6034 8.6034 8.9720 8.9720 9.1254 9.1254 9.1589 9.1589 9.2170 9.2170 9.3849 9.3849 9.5694 9.5694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4400-0.8128 ( 11629 PWs) bands (ev): -19.4975 -19.4975 -19.3873 -19.3873 -18.8901 -18.8901 -18.8711 -18.8711 -18.6511 -18.6511 -17.8411 -17.8411 -17.7855 -17.7855 -17.7199 -17.7199 -17.7096 -17.7096 -17.7008 -17.7008 -17.6919 -17.6919 -17.6854 -17.6854 -9.6718 -9.6718 -8.3151 -8.3151 -7.9138 -7.9138 -7.8455 -7.8455 -6.5497 -6.5497 -6.3153 -6.3153 -5.8728 -5.8728 -5.8472 -5.8472 -5.7153 -5.7153 -5.5073 -5.5073 -5.3588 -5.3588 -5.3046 -5.3046 -3.8450 -3.8450 -3.4446 -3.4446 -3.4315 -3.4315 -3.0745 -3.0745 -2.9572 -2.9572 -2.8821 -2.8821 -2.8149 -2.8149 -2.3999 -2.3999 -2.3629 -2.3629 -2.2440 -2.2440 -2.2074 -2.2074 -2.1160 -2.1160 -1.9711 -1.9711 -1.9239 -1.9239 -1.9011 -1.9011 -1.6455 -1.6455 -1.5832 -1.5832 -1.4965 -1.4965 -1.3340 -1.3340 -0.9889 -0.9889 -0.9152 -0.9152 -0.6421 -0.6421 -0.5547 -0.5547 -0.3839 -0.3839 7.0162 7.0162 7.0772 7.0772 7.8520 7.8520 8.2996 8.2996 8.7581 8.7581 8.8754 8.8754 9.2142 9.2142 9.2800 9.2800 9.4377 9.4377 9.4479 9.4479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4400-0.4936 ( 11624 PWs) bands (ev): -19.4953 -19.4953 -19.3859 -19.3859 -18.8903 -18.8903 -18.8748 -18.8748 -18.6528 -18.6528 -17.8320 -17.8320 -17.7859 -17.7859 -17.7157 -17.7157 -17.7106 -17.7106 -17.7066 -17.7066 -17.6945 -17.6945 -17.6882 -17.6882 -9.6684 -9.6684 -8.2609 -8.2609 -7.9238 -7.9238 -7.8595 -7.8595 -6.5918 -6.5918 -6.3071 -6.3071 -5.8538 -5.8538 -5.7980 -5.7980 -5.7751 -5.7751 -5.4948 -5.4948 -5.3797 -5.3797 -5.3236 -5.3236 -3.8742 -3.8742 -3.5189 -3.5189 -3.3797 -3.3797 -3.0748 -3.0748 -2.9897 -2.9897 -2.9275 -2.9275 -2.7401 -2.7401 -2.3929 -2.3929 -2.3132 -2.3132 -2.2882 -2.2882 -2.0992 -2.0992 -2.0928 -2.0928 -2.0200 -2.0200 -2.0092 -2.0092 -1.8208 -1.8208 -1.7924 -1.7924 -1.5529 -1.5529 -1.4235 -1.4235 -1.3645 -1.3645 -0.9319 -0.9319 -0.8362 -0.8362 -0.6241 -0.6241 -0.5792 -0.5792 -0.4234 -0.4234 7.0742 7.0742 7.1789 7.1789 7.8408 7.8408 8.2688 8.2688 8.6065 8.6065 8.7556 8.7556 9.2115 9.2115 9.3454 9.3454 9.4029 9.4030 9.4745 9.4745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1728-0.0000 ( 11646 PWs) bands (ev): -19.7319 -19.7319 -19.1113 -19.1113 -18.8815 -18.8815 -18.8625 -18.8625 -18.3745 -18.3745 -18.2310 -18.2310 -17.7344 -17.7344 -17.7306 -17.7306 -17.7144 -17.7144 -17.7079 -17.7079 -17.6986 -17.6986 -17.6891 -17.6891 -9.0302 -9.0302 -8.7871 -8.7871 -7.8229 -7.8229 -7.8071 -7.8071 -7.2398 -7.2398 -6.0498 -6.0498 -5.9065 -5.9065 -5.8753 -5.8753 -5.7193 -5.7193 -5.5983 -5.5983 -5.5092 -5.5092 -4.9830 -4.9830 -3.7513 -3.7513 -3.6966 -3.6966 -3.3634 -3.3634 -3.0548 -3.0548 -2.9458 -2.9458 -2.9303 -2.9303 -2.5632 -2.5632 -2.4854 -2.4854 -2.4092 -2.4092 -2.3086 -2.3086 -2.1954 -2.1954 -2.1219 -2.1219 -1.9476 -1.9476 -1.9080 -1.9080 -1.7779 -1.7779 -1.5588 -1.5588 -1.5244 -1.5244 -1.4413 -1.4413 -1.0985 -1.0985 -1.0627 -1.0627 -0.8605 -0.8605 -0.7829 -0.7829 -0.6519 -0.6519 -0.4149 -0.4149 5.7890 5.7890 7.9445 7.9445 8.5871 8.5871 8.6649 8.6649 8.8015 8.8015 8.8766 8.8766 9.0605 9.0605 9.1903 9.1903 9.3783 9.3783 9.5380 9.5380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1728 0.3192 ( 11639 PWs) bands (ev): -19.6548 -19.6548 -19.2078 -19.2078 -18.8701 -18.8701 -18.8674 -18.8674 -18.5900 -18.5900 -17.9777 -17.9777 -17.7666 -17.7666 -17.7161 -17.7161 -17.7115 -17.7115 -17.7045 -17.7045 -17.6961 -17.6961 -17.6876 -17.6876 -9.4552 -9.4552 -8.3896 -8.3896 -7.8845 -7.8845 -7.8626 -7.8626 -6.9792 -6.9792 -6.0709 -6.0709 -5.9065 -5.9065 -5.8438 -5.8438 -5.7453 -5.7453 -5.5329 -5.5329 -5.5144 -5.5144 -5.0979 -5.0979 -3.8316 -3.8316 -3.5944 -3.5944 -3.3719 -3.3719 -3.0752 -3.0752 -2.9486 -2.9486 -2.9190 -2.9190 -2.6400 -2.6400 -2.4310 -2.4310 -2.4186 -2.4186 -2.2726 -2.2726 -2.1705 -2.1705 -2.1246 -2.1246 -1.9939 -1.9939 -1.9347 -1.9347 -1.8408 -1.8408 -1.6232 -1.6232 -1.5289 -1.5289 -1.4231 -1.4231 -1.2386 -1.2386 -0.9871 -0.9871 -0.8974 -0.8974 -0.6631 -0.6631 -0.6195 -0.6195 -0.4143 -0.4143 6.1695 6.1695 7.9598 7.9598 8.1515 8.1515 8.4278 8.4278 8.4593 8.4593 9.1096 9.1096 9.1490 9.1490 9.2087 9.2087 9.3263 9.3263 9.5338 9.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1728-0.6383 ( 11624 PWs) bands (ev): -19.4953 -19.4953 -19.3859 -19.3859 -18.8903 -18.8903 -18.8748 -18.8748 -18.6528 -18.6528 -17.8320 -17.8320 -17.7859 -17.7859 -17.7157 -17.7157 -17.7106 -17.7106 -17.7066 -17.7066 -17.6945 -17.6945 -17.6882 -17.6882 -9.6684 -9.6684 -8.2609 -8.2609 -7.9237 -7.9237 -7.8595 -7.8595 -6.5918 -6.5918 -6.3071 -6.3071 -5.8538 -5.8538 -5.7980 -5.7980 -5.7751 -5.7751 -5.4948 -5.4948 -5.3797 -5.3797 -5.3236 -5.3236 -3.8742 -3.8742 -3.5189 -3.5189 -3.3797 -3.3797 -3.0748 -3.0748 -2.9897 -2.9897 -2.9275 -2.9275 -2.7401 -2.7401 -2.3929 -2.3929 -2.3132 -2.3132 -2.2882 -2.2882 -2.0992 -2.0992 -2.0928 -2.0928 -2.0200 -2.0200 -2.0092 -2.0092 -1.8208 -1.8208 -1.7924 -1.7924 -1.5529 -1.5529 -1.4235 -1.4235 -1.3645 -1.3645 -0.9319 -0.9319 -0.8362 -0.8362 -0.6241 -0.6241 -0.5792 -0.5792 -0.4234 -0.4234 7.0742 7.0742 7.1789 7.1789 7.8408 7.8408 8.2688 8.2688 8.6065 8.6065 8.7556 8.7556 9.2115 9.2115 9.3454 9.3454 9.4029 9.4030 9.4745 9.4745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1728-0.3192 ( 11639 PWs) bands (ev): -19.6548 -19.6548 -19.2078 -19.2078 -18.8700 -18.8700 -18.8674 -18.8674 -18.5900 -18.5900 -17.9777 -17.9777 -17.7666 -17.7666 -17.7161 -17.7161 -17.7115 -17.7115 -17.7045 -17.7045 -17.6961 -17.6961 -17.6876 -17.6876 -9.4552 -9.4552 -8.3896 -8.3896 -7.8845 -7.8845 -7.8626 -7.8626 -6.9792 -6.9792 -6.0709 -6.0709 -5.9065 -5.9065 -5.8438 -5.8438 -5.7453 -5.7453 -5.5329 -5.5329 -5.5144 -5.5144 -5.0979 -5.0979 -3.8316 -3.8316 -3.5944 -3.5944 -3.3719 -3.3719 -3.0752 -3.0752 -2.9486 -2.9486 -2.9190 -2.9190 -2.6400 -2.6400 -2.4310 -2.4310 -2.4186 -2.4186 -2.2726 -2.2726 -2.1705 -2.1705 -2.1246 -2.1246 -1.9939 -1.9939 -1.9347 -1.9347 -1.8408 -1.8408 -1.6232 -1.6232 -1.5289 -1.5289 -1.4231 -1.4231 -1.2386 -1.2386 -0.9871 -0.9871 -0.8974 -0.8974 -0.6631 -0.6631 -0.6196 -0.6196 -0.4143 -0.4143 6.1695 6.1695 7.9598 7.9598 8.1515 8.1515 8.4278 8.4278 8.4593 8.4593 9.1096 9.1096 9.1490 9.1490 9.2087 9.2087 9.3263 9.3263 9.5340 9.5342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1889-0.3489 ( 11640 PWs) bands (ev): -19.5639 -19.5639 -19.3763 -19.3763 -18.9039 -18.9039 -18.8724 -18.8724 -18.3366 -18.3366 -18.0984 -18.0984 -17.7566 -17.7566 -17.7380 -17.7380 -17.7151 -17.7151 -17.7070 -17.7070 -17.6949 -17.6949 -17.6917 -17.6917 -9.2424 -9.2424 -8.7726 -8.7726 -7.8920 -7.8920 -7.6890 -7.6890 -6.8534 -6.8534 -6.2844 -6.2844 -5.8708 -5.8708 -5.8341 -5.8341 -5.7272 -5.7272 -5.5705 -5.5705 -5.2999 -5.2999 -5.2523 -5.2523 -3.8082 -3.8082 -3.6400 -3.6400 -3.3727 -3.3727 -3.1167 -3.1167 -3.0501 -3.0501 -2.8697 -2.8697 -2.6707 -2.6707 -2.4445 -2.4445 -2.3490 -2.3490 -2.1653 -2.1653 -2.1568 -2.1568 -2.0723 -2.0723 -2.0064 -2.0064 -1.9512 -1.9512 -1.8577 -1.8577 -1.8330 -1.8330 -1.5453 -1.5453 -1.2740 -1.2740 -1.1941 -1.1941 -0.9940 -0.9940 -0.7333 -0.7333 -0.7095 -0.7095 -0.5645 -0.5645 -0.5459 -0.5459 6.7678 6.7678 6.9652 6.9652 8.3989 8.3989 8.5300 8.5300 8.7117 8.7117 8.8414 8.8414 8.8574 8.8574 9.1859 9.1859 9.3942 9.3942 9.4551 9.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1889-0.0298 ( 11634 PWs) bands (ev): -19.5824 -19.5824 -19.3106 -19.3106 -19.0904 -19.0904 -18.6647 -18.6647 -18.4317 -18.4317 -18.0717 -18.0717 -17.7601 -17.7601 -17.7295 -17.7295 -17.7217 -17.7217 -17.7064 -17.7064 -17.6963 -17.6963 -17.6880 -17.6880 -9.2771 -9.2771 -8.6544 -8.6544 -8.2180 -8.2180 -7.4130 -7.4130 -6.8900 -6.8900 -6.2654 -6.2654 -5.9464 -5.9464 -5.8526 -5.8526 -5.6543 -5.6543 -5.5171 -5.5171 -5.4216 -5.4216 -5.1610 -5.1610 -3.7782 -3.7782 -3.5828 -3.5828 -3.4248 -3.4248 -3.1293 -3.1293 -2.9836 -2.9836 -2.8818 -2.8818 -2.7099 -2.7099 -2.4281 -2.4281 -2.3507 -2.3507 -2.2827 -2.2827 -2.1343 -2.1343 -2.0368 -2.0368 -1.9821 -1.9821 -1.9342 -1.9342 -1.8718 -1.8718 -1.7192 -1.7192 -1.5428 -1.5428 -1.4544 -1.4544 -1.1708 -1.1708 -1.0102 -1.0102 -0.7895 -0.7895 -0.7456 -0.7456 -0.5636 -0.5636 -0.4669 -0.4669 6.4813 6.4813 7.5487 7.5487 7.7332 7.7332 8.4600 8.4600 8.8584 8.8584 9.0545 9.0545 9.0655 9.0655 9.2662 9.2662 9.4410 9.4411 9.4787 9.4788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1889-0.9872 ( 11608 PWs) bands (ev): -19.5676 -19.5676 -19.3792 -19.3792 -18.9027 -18.9027 -18.8649 -18.8649 -18.3337 -18.3337 -18.1053 -18.1053 -17.7521 -17.7521 -17.7459 -17.7459 -17.7128 -17.7128 -17.7106 -17.7106 -17.6918 -17.6918 -17.6854 -17.6854 -9.2328 -9.2328 -8.8425 -8.8425 -7.8459 -7.8459 -7.7745 -7.7745 -6.7313 -6.7313 -6.2855 -6.2855 -5.9126 -5.9126 -5.8966 -5.8966 -5.6695 -5.6695 -5.5807 -5.5807 -5.2948 -5.2948 -5.1852 -5.1852 -3.7260 -3.7260 -3.5456 -3.5456 -3.4800 -3.4800 -3.0464 -3.0464 -2.9927 -2.9927 -2.9296 -2.9296 -2.7038 -2.7038 -2.4449 -2.4449 -2.3418 -2.3418 -2.2792 -2.2792 -2.2379 -2.2379 -2.0618 -2.0618 -1.9931 -1.9931 -1.9112 -1.9112 -1.7756 -1.7756 -1.6207 -1.6207 -1.5979 -1.5979 -1.5143 -1.5143 -1.1155 -1.1155 -1.0125 -1.0125 -0.9848 -0.9848 -0.7725 -0.7725 -0.5317 -0.5317 -0.4051 -0.4051 6.6870 6.6870 6.8239 6.8239 8.5035 8.5035 8.5365 8.5365 8.7891 8.7891 8.8246 8.8246 9.0410 9.0410 9.2551 9.2551 9.3735 9.3735 9.4870 9.4870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0783-0.1745 ( 11634 PWs) bands (ev): -19.5822 -19.5822 -19.3115 -19.3115 -19.0895 -19.0895 -18.6634 -18.6634 -18.4344 -18.4344 -18.0700 -18.0700 -17.7604 -17.7604 -17.7270 -17.7270 -17.7215 -17.7215 -17.7095 -17.7095 -17.6941 -17.6941 -17.6898 -17.6898 -9.2786 -9.2786 -8.6464 -8.6464 -8.2247 -8.2247 -7.4301 -7.4301 -6.8502 -6.8502 -6.3005 -6.3005 -5.9344 -5.9344 -5.8498 -5.8498 -5.6672 -5.6672 -5.5185 -5.5185 -5.4009 -5.4009 -5.1694 -5.1694 -3.7645 -3.7645 -3.6104 -3.6104 -3.4147 -3.4147 -3.1417 -3.1417 -3.0041 -3.0041 -2.8457 -2.8457 -2.6962 -2.6962 -2.4277 -2.4277 -2.3432 -2.3432 -2.2400 -2.2400 -2.1806 -2.1806 -2.0321 -2.0321 -2.0172 -2.0172 -1.9390 -1.9390 -1.8632 -1.8632 -1.7058 -1.7058 -1.5958 -1.5958 -1.4171 -1.4171 -1.1534 -1.1534 -0.9783 -0.9783 -0.8266 -0.8266 -0.7408 -0.7408 -0.6074 -0.6074 -0.4287 -0.4287 6.4902 6.4902 7.5503 7.5503 7.7275 7.7275 8.4643 8.4643 8.7845 8.7845 8.9229 8.9229 9.1534 9.1534 9.2928 9.2928 9.3395 9.3395 9.5160 9.5160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0783 0.1447 ( 11623 PWs) bands (ev): -19.5835 -19.5835 -19.3151 -19.3151 -19.0860 -19.0860 -18.6622 -18.6622 -18.4292 -18.4292 -18.0779 -18.0779 -17.7575 -17.7575 -17.7323 -17.7323 -17.7229 -17.7229 -17.7099 -17.7099 -17.6897 -17.6897 -17.6860 -17.6860 -9.2794 -9.2794 -8.6759 -8.6759 -8.2311 -8.2311 -7.4348 -7.4348 -6.8151 -6.8151 -6.2783 -6.2783 -5.9486 -5.9486 -5.9000 -5.9000 -5.6359 -5.6359 -5.4864 -5.4864 -5.4119 -5.4119 -5.1553 -5.1553 -3.7226 -3.7226 -3.5784 -3.5784 -3.4341 -3.4341 -3.0978 -3.0978 -3.0273 -3.0273 -2.8569 -2.8569 -2.6974 -2.6974 -2.4481 -2.4481 -2.3908 -2.3908 -2.2602 -2.2602 -2.1686 -2.1686 -2.1142 -2.1142 -1.9706 -1.9706 -1.9028 -1.9028 -1.7641 -1.7641 -1.6499 -1.6499 -1.5970 -1.5970 -1.5297 -1.5297 -1.0941 -1.0941 -1.0622 -1.0622 -0.9820 -0.9820 -0.6715 -0.6715 -0.5979 -0.5979 -0.4059 -0.4059 6.4582 6.4582 7.5108 7.5108 7.5747 7.5747 8.6034 8.6034 8.9720 8.9720 9.1254 9.1254 9.1589 9.1589 9.2170 9.2170 9.3849 9.3849 9.5693 9.5694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0783-0.8128 ( 11629 PWs) bands (ev): -19.4975 -19.4975 -19.3873 -19.3873 -18.8901 -18.8901 -18.8711 -18.8711 -18.6511 -18.6511 -17.8411 -17.8411 -17.7855 -17.7855 -17.7199 -17.7199 -17.7096 -17.7096 -17.7008 -17.7008 -17.6919 -17.6919 -17.6854 -17.6854 -9.6718 -9.6718 -8.3151 -8.3151 -7.9138 -7.9138 -7.8455 -7.8455 -6.5497 -6.5497 -6.3153 -6.3153 -5.8728 -5.8728 -5.8472 -5.8472 -5.7153 -5.7153 -5.5073 -5.5073 -5.3588 -5.3588 -5.3046 -5.3046 -3.8450 -3.8450 -3.4446 -3.4446 -3.4315 -3.4315 -3.0745 -3.0745 -2.9572 -2.9572 -2.8821 -2.8821 -2.8149 -2.8149 -2.3999 -2.3999 -2.3629 -2.3629 -2.2440 -2.2440 -2.2074 -2.2074 -2.1160 -2.1160 -1.9711 -1.9711 -1.9239 -1.9239 -1.9011 -1.9011 -1.6455 -1.6455 -1.5832 -1.5832 -1.4965 -1.4965 -1.3340 -1.3340 -0.9889 -0.9889 -0.9152 -0.9152 -0.6421 -0.6421 -0.5547 -0.5547 -0.3839 -0.3839 7.0162 7.0162 7.0772 7.0772 7.8520 7.8520 8.2996 8.2996 8.7581 8.7581 8.8754 8.8754 9.2142 9.2142 9.2800 9.2800 9.4376 9.4376 9.4478 9.4479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0783-0.4936 ( 11624 PWs) bands (ev): -19.4953 -19.4953 -19.3859 -19.3859 -18.8903 -18.8903 -18.8748 -18.8748 -18.6528 -18.6528 -17.8320 -17.8320 -17.7859 -17.7859 -17.7157 -17.7157 -17.7106 -17.7106 -17.7066 -17.7066 -17.6945 -17.6945 -17.6882 -17.6882 -9.6684 -9.6684 -8.2609 -8.2609 -7.9238 -7.9238 -7.8595 -7.8595 -6.5918 -6.5918 -6.3071 -6.3071 -5.8538 -5.8538 -5.7980 -5.7980 -5.7751 -5.7751 -5.4948 -5.4948 -5.3797 -5.3797 -5.3236 -5.3236 -3.8742 -3.8742 -3.5189 -3.5189 -3.3797 -3.3797 -3.0748 -3.0748 -2.9897 -2.9897 -2.9275 -2.9275 -2.7401 -2.7401 -2.3929 -2.3929 -2.3132 -2.3132 -2.2882 -2.2882 -2.0992 -2.0992 -2.0928 -2.0928 -2.0200 -2.0200 -2.0092 -2.0092 -1.8208 -1.8208 -1.7924 -1.7924 -1.5529 -1.5529 -1.4235 -1.4235 -1.3645 -1.3645 -0.9319 -0.9319 -0.8362 -0.8362 -0.6241 -0.6241 -0.5792 -0.5792 -0.4234 -0.4234 7.0742 7.0742 7.1789 7.1789 7.8408 7.8408 8.2688 8.2688 8.6065 8.6065 8.7556 8.7556 9.2115 9.2115 9.3454 9.3454 9.4030 9.4030 9.4745 9.4745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7234-0.6978 ( 11608 PWs) bands (ev): -19.5676 -19.5676 -19.3792 -19.3792 -18.9028 -18.9028 -18.8649 -18.8649 -18.3337 -18.3337 -18.1053 -18.1053 -17.7521 -17.7521 -17.7459 -17.7459 -17.7128 -17.7128 -17.7106 -17.7106 -17.6918 -17.6918 -17.6854 -17.6854 -9.2328 -9.2328 -8.8425 -8.8425 -7.8459 -7.8459 -7.7745 -7.7745 -6.7312 -6.7312 -6.2855 -6.2855 -5.9126 -5.9126 -5.8966 -5.8966 -5.6695 -5.6695 -5.5807 -5.5807 -5.2948 -5.2948 -5.1852 -5.1852 -3.7260 -3.7260 -3.5456 -3.5456 -3.4800 -3.4800 -3.0464 -3.0464 -2.9927 -2.9927 -2.9296 -2.9296 -2.7038 -2.7038 -2.4449 -2.4449 -2.3417 -2.3417 -2.2792 -2.2792 -2.2379 -2.2379 -2.0618 -2.0618 -1.9931 -1.9931 -1.9112 -1.9112 -1.7756 -1.7756 -1.6207 -1.6207 -1.5979 -1.5979 -1.5143 -1.5143 -1.1155 -1.1155 -1.0125 -1.0125 -0.9848 -0.9848 -0.7725 -0.7725 -0.5317 -0.5317 -0.4051 -0.4051 6.6870 6.6870 6.8239 6.8239 8.5035 8.5035 8.5365 8.5365 8.7891 8.7891 8.8246 8.8246 9.0410 9.0410 9.2551 9.2551 9.3735 9.3735 9.4870 9.4870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7234-0.3787 ( 11629 PWs) bands (ev): -19.4975 -19.4975 -19.3873 -19.3873 -18.8901 -18.8901 -18.8711 -18.8711 -18.6511 -18.6511 -17.8411 -17.8411 -17.7855 -17.7855 -17.7199 -17.7199 -17.7096 -17.7096 -17.7008 -17.7008 -17.6919 -17.6919 -17.6854 -17.6854 -9.6718 -9.6718 -8.3151 -8.3151 -7.9138 -7.9138 -7.8455 -7.8455 -6.5497 -6.5497 -6.3153 -6.3153 -5.8728 -5.8728 -5.8472 -5.8472 -5.7153 -5.7153 -5.5073 -5.5073 -5.3588 -5.3588 -5.3046 -5.3046 -3.8450 -3.8450 -3.4446 -3.4446 -3.4315 -3.4315 -3.0745 -3.0745 -2.9572 -2.9572 -2.8821 -2.8821 -2.8149 -2.8149 -2.4000 -2.4000 -2.3629 -2.3629 -2.2440 -2.2440 -2.2074 -2.2074 -2.1160 -2.1160 -1.9711 -1.9711 -1.9239 -1.9239 -1.9011 -1.9011 -1.6455 -1.6455 -1.5832 -1.5832 -1.4965 -1.4965 -1.3340 -1.3340 -0.9889 -0.9889 -0.9152 -0.9152 -0.6421 -0.6421 -0.5547 -0.5547 -0.3839 -0.3839 7.0162 7.0162 7.0772 7.0772 7.8520 7.8520 8.2996 8.2996 8.7581 8.7581 8.8754 8.8754 9.2142 9.2142 9.2800 9.2800 9.4376 9.4376 9.4478 9.4479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7234-1.3361 ( 11590 PWs) bands (ev): -19.3951 -19.3951 -19.3951 -19.3951 -18.8786 -18.8786 -18.8777 -18.8777 -18.8756 -18.8756 -17.8029 -17.8029 -17.7090 -17.7090 -17.7065 -17.7065 -17.7065 -17.7065 -17.6899 -17.6899 -17.6896 -17.6896 -17.6837 -17.6837 -9.9008 -9.9008 -7.9828 -7.9828 -7.9810 -7.9810 -7.8973 -7.8973 -6.3616 -6.3616 -6.3593 -6.3593 -5.8011 -5.8011 -5.8005 -5.8005 -5.7240 -5.7240 -5.4855 -5.4855 -5.4804 -5.4804 -5.4084 -5.4084 -3.9141 -3.9141 -3.3831 -3.3831 -3.3789 -3.3789 -3.1196 -3.1196 -2.9511 -2.9511 -2.9417 -2.9417 -2.7754 -2.7754 -2.3630 -2.3630 -2.3573 -2.3573 -2.2809 -2.2809 -2.0689 -2.0689 -2.0638 -2.0638 -2.0602 -2.0602 -2.0565 -2.0565 -1.8013 -1.8013 -1.7352 -1.7352 -1.5954 -1.5954 -1.5878 -1.5878 -1.5000 -1.5000 -0.8751 -0.8751 -0.8741 -0.8741 -0.5911 -0.5911 -0.5805 -0.5805 -0.3597 -0.3597 7.5459 7.5459 7.6559 7.6559 7.6567 7.6567 8.0647 8.0647 8.1167 8.1167 8.1196 8.1196 9.2690 9.2690 9.2860 9.2860 9.4787 9.4787 9.6097 9.6097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.3607 ev ! total energy = -459.35962706 Ry Harris-Foulkes estimate = -459.35962707 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -436.28844168 Ry hartree contribution = 259.93380187 Ry xc contribution = -129.34502189 Ry ewald contribution = -153.65996537 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 23 iterations Writing output data file SiO2.save init_run : 9.23s CPU 9.46s WALL ( 1 calls) electrons : 627.60s CPU 632.96s WALL ( 1 calls) Called by init_run: wfcinit : 8.82s CPU 8.97s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 546.54s CPU 551.12s WALL ( 23 calls) sum_band : 77.75s CPU 78.46s WALL ( 23 calls) v_of_rho : 0.40s CPU 0.40s WALL ( 24 calls) v_h : 0.04s CPU 0.04s WALL ( 24 calls) v_xc : 0.36s CPU 0.37s WALL ( 24 calls) newd : 2.52s CPU 2.53s WALL ( 24 calls) mix_rho : 0.26s CPU 0.27s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.82s WALL ( 1692 calls) cegterg : 534.94s CPU 539.10s WALL ( 828 calls) Called by sum_band: sum_band:bec : 7.20s CPU 7.30s WALL ( 828 calls) addusdens : 1.35s CPU 1.36s WALL ( 23 calls) Called by *egterg: h_psi : 342.36s CPU 346.37s WALL ( 3291 calls) s_psi : 19.51s CPU 19.43s WALL ( 3291 calls) g_psi : 0.36s CPU 0.34s WALL ( 2427 calls) cdiaghg : 132.10s CPU 132.34s WALL ( 3255 calls) cegterg:over : 20.64s CPU 20.72s WALL ( 2427 calls) cegterg:upda : 11.48s CPU 11.47s WALL ( 2427 calls) cegterg:last : 4.64s CPU 4.67s WALL ( 844 calls) cdiaghg:chol : 4.62s CPU 4.64s WALL ( 3255 calls) cdiaghg:inve : 3.56s CPU 3.56s WALL ( 3255 calls) cdiaghg:para : 8.56s CPU 8.55s WALL ( 6510 calls) Called by h_psi: h_psi:vloc : 296.55s CPU 300.37s WALL ( 3291 calls) h_psi:vnl : 45.21s CPU 45.44s WALL ( 3291 calls) add_vuspsi : 21.86s CPU 22.00s WALL ( 3291 calls) General routines calbec : 31.94s CPU 31.97s WALL ( 4119 calls) fft : 1.01s CPU 1.05s WALL ( 728 calls) ffts : 0.11s CPU 0.12s WALL ( 188 calls) fftw : 339.98s CPU 344.63s WALL ( 1237464 calls) interpolate : 0.40s CPU 0.43s WALL ( 188 calls) Parallel routines fft_scatter : 247.35s CPU 251.31s WALL ( 1238380 calls) PWSCF : 10m54.01s CPU 11m 9.70s WALL This run was terminated on: 8:44:28 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=