Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:14:55 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 175 173 49 8846 8672 1315 Max 176 174 50 8850 8699 1318 Sum 6335 6231 1775 318577 312625 47369 bravais-lattice index = 14 lattice parameter (alat) = 16.1364 a.u. unit-cell volume = 3234.4263 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.136390 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cs 9.00 132.90550 Cs( 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s 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 and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 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 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2651650 0.1530931), wk = 0.0625000 k( 5) = ( 0.0000000 0.2651650 0.4592793), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5303301 -0.3061862), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5303301 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0883883 0.1530931), wk = 0.0625000 k( 9) = ( 0.2500000 0.0883883 0.4592793), wk = 0.0625000 k( 10) = ( 0.2500000 0.3535534 0.3061862), wk = 0.0625000 k( 11) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0312500 k( 12) = ( 0.2500000 0.3535534 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4419417 -0.1530931), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4419417 -0.7654655), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1767767 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1767767 -0.6123724), wk = 0.0312500 k( 18) = ( -0.5000000 -0.1767767 -0.3061862), wk = 0.0312500 k( 19) = ( -0.5000000 -0.1767767 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0883883 -0.1530931), wk = 0.0625000 k( 21) = ( -0.5000000 0.0883883 -0.7654655), wk = 0.0625000 k( 22) = ( -0.5000000 -0.7071068 -0.6123724), wk = 0.0156250 k( 23) = ( -0.5000000 -0.7071068 -0.3061862), wk = 0.0312500 k( 24) = ( -0.5000000 -0.7071068 -1.2247449), 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 = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 318577 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 312625 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.33 Mb ( 2184, 130) NL pseudopotentials 9.66 Mb ( 1092, 580) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.07 Mb ( 8850) G-vector shells 0.01 Mb ( 1132) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.33 Mb ( 2184, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 2.30 Mb ( 580, 2, 130) Arrays for rho mixing 3.38 Mb ( 27648, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 107.69448, renormalised to 108.00000 Starting wfc are 128 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 16.7 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 total cpu time spent up to now is 77.5 secs total energy = -507.01485500 Ry Harris-Foulkes estimate = -511.03800343 Ry estimated scf accuracy < 4.90488950 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 5.4 total cpu time spent up to now is 156.7 secs total energy = -503.80040601 Ry Harris-Foulkes estimate = -513.95391883 Ry estimated scf accuracy < 32.29524808 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 4.0 total cpu time spent up to now is 217.4 secs total energy = -509.76697440 Ry Harris-Foulkes estimate = -509.89821055 Ry estimated scf accuracy < 0.59298320 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 5.7 total cpu time spent up to now is 270.6 secs total energy = -509.73660638 Ry Harris-Foulkes estimate = -509.84207676 Ry estimated scf accuracy < 1.99634396 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 1.1 total cpu time spent up to now is 314.6 secs total energy = -509.77152803 Ry Harris-Foulkes estimate = -509.85046565 Ry estimated scf accuracy < 0.96853815 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 1.7 total cpu time spent up to now is 360.3 secs total energy = -509.75902426 Ry Harris-Foulkes estimate = -509.92129052 Ry estimated scf accuracy < 2.84188134 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 404.1 secs total energy = -509.76501429 Ry Harris-Foulkes estimate = -509.79465204 Ry estimated scf accuracy < 0.18160619 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 3.4 total cpu time spent up to now is 456.6 secs total energy = -509.78799105 Ry Harris-Foulkes estimate = -509.79218741 Ry estimated scf accuracy < 0.14467312 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 1.0 total cpu time spent up to now is 500.5 secs total energy = -509.79050665 Ry Harris-Foulkes estimate = -509.79185041 Ry estimated scf accuracy < 0.02077233 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 8.0 total cpu time spent up to now is 556.4 secs total energy = -509.79007254 Ry Harris-Foulkes estimate = -509.79175869 Ry estimated scf accuracy < 0.02255650 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 600.4 secs total energy = -509.78895200 Ry Harris-Foulkes estimate = -509.79049658 Ry estimated scf accuracy < 0.00404902 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.75E-06, avg # of iterations = 8.3 total cpu time spent up to now is 666.3 secs total energy = -509.78989956 Ry Harris-Foulkes estimate = -509.79037058 Ry estimated scf accuracy < 0.01089696 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-06, avg # of iterations = 1.0 total cpu time spent up to now is 710.3 secs total energy = -509.79003285 Ry Harris-Foulkes estimate = -509.79011228 Ry estimated scf accuracy < 0.00101749 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-07, avg # of iterations = 3.1 total cpu time spent up to now is 763.9 secs total energy = -509.79014914 Ry Harris-Foulkes estimate = -509.79018142 Ry estimated scf accuracy < 0.00058445 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-07, avg # of iterations = 1.0 total cpu time spent up to now is 807.8 secs total energy = -509.79015909 Ry Harris-Foulkes estimate = -509.79016493 Ry estimated scf accuracy < 0.00004152 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 3.1 total cpu time spent up to now is 861.2 secs total energy = -509.79016301 Ry Harris-Foulkes estimate = -509.79016408 Ry estimated scf accuracy < 0.00000847 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-09, avg # of iterations = 1.8 total cpu time spent up to now is 906.4 secs total energy = -509.79016248 Ry Harris-Foulkes estimate = -509.79016344 Ry estimated scf accuracy < 0.00000564 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-09, avg # of iterations = 3.2 total cpu time spent up to now is 958.7 secs total energy = -509.79016326 Ry Harris-Foulkes estimate = -509.79016330 Ry estimated scf accuracy < 0.00000076 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1016.9 secs total energy = -509.79016346 Ry Harris-Foulkes estimate = -509.79016347 Ry estimated scf accuracy < 0.00000021 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 2.8 total cpu time spent up to now is 1067.9 secs total energy = -509.79016348 Ry Harris-Foulkes estimate = -509.79016349 Ry estimated scf accuracy < 0.00000010 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-11, avg # of iterations = 2.9 total cpu time spent up to now is 1115.5 secs total energy = -509.79016349 Ry Harris-Foulkes estimate = -509.79016350 Ry estimated scf accuracy < 0.00000015 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1159.3 secs total energy = -509.79016350 Ry Harris-Foulkes estimate = -509.79016350 Ry estimated scf accuracy < 0.00000006 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-11, avg # of iterations = 1.5 total cpu time spent up to now is 1203.9 secs total energy = -509.79016350 Ry Harris-Foulkes estimate = -509.79016350 Ry estimated scf accuracy < 0.00000009 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1248.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39015 PWs) bands (ev): -15.5872 -15.5872 -15.4136 -15.4136 -15.3864 -15.3864 -15.3864 -15.3864 -15.3864 -15.3864 -15.3621 -15.3621 -15.3621 -15.3621 -15.3621 -15.3621 -10.5785 -10.5785 -10.5785 -10.5785 -10.5757 -10.5757 -10.5757 -10.5757 -10.5751 -10.5751 -10.5037 -10.5037 -4.3377 -4.3377 -4.2966 -4.2966 -4.2842 -4.2842 -4.2842 -4.2842 -4.2684 -4.2684 -4.2684 -4.2684 -4.2470 -4.2470 -3.8123 -3.8123 -3.0615 -3.0615 -3.0615 -3.0615 -3.0449 -3.0449 -2.9959 -2.9959 -2.9959 -2.9959 -2.8529 -2.8529 -2.8529 -2.8529 -2.7810 -2.7810 -2.5924 -2.5924 -2.5924 -2.5924 -2.5216 -2.5216 -2.5216 -2.5216 -2.4338 -2.4338 -2.3558 -2.3558 -2.2681 -2.2681 -2.2681 -2.2681 3.5457 3.5457 3.5457 3.5457 3.5534 3.5534 3.7756 3.7756 3.8207 3.8207 3.8207 3.8207 3.8387 3.8387 3.8664 3.8664 3.8664 3.8664 3.8713 3.8713 3.8713 3.8713 3.9313 3.9313 3.9431 3.9431 3.9979 3.9979 3.9979 3.9979 4.0188 4.0188 4.0188 4.0188 4.0256 4.0256 7.2236 7.2236 8.2548 8.2548 8.2548 8.2548 8.6848 8.6848 8.7316 8.7316 8.7316 8.7316 8.8783 8.8783 8.8961 8.8961 8.8962 8.8965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.9911 0.9911 0.6649 0.6649 0.6649 0.6649 0.2998 0.2998 0.2998 0.2998 0.2069 0.2069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 39056 PWs) bands (ev): -15.5614 -15.5614 -15.4312 -15.4311 -15.4138 -15.4138 -15.4053 -15.4053 -15.3819 -15.3818 -15.3632 -15.3632 -15.3459 -15.3459 -15.3454 -15.3454 -10.5782 -10.5777 -10.5756 -10.5749 -10.5727 -10.5717 -10.5716 -10.5708 -10.5693 -10.5690 -10.5167 -10.5167 -4.3795 -4.3705 -4.3505 -4.3483 -4.3309 -4.3034 -4.2846 -4.2750 -4.2494 -4.2328 -4.2106 -4.1964 -4.1747 -4.1589 -3.8666 -3.8646 -3.1702 -3.1338 -3.1127 -3.1075 -3.0772 -2.9965 -2.9952 -2.9726 -2.9447 -2.9371 -2.8355 -2.8119 -2.7993 -2.7789 -2.7762 -2.7510 -2.6507 -2.6507 -2.6216 -2.6094 -2.5018 -2.4935 -2.4569 -2.4559 -2.4312 -2.4200 -2.3802 -2.3755 -2.3072 -2.3020 -2.2832 -2.2788 3.5765 3.5855 3.5927 3.5937 3.6311 3.6390 3.7437 3.7456 3.7504 3.7544 3.7644 3.7685 3.7717 3.7745 3.7885 3.7955 3.8492 3.8510 3.8665 3.8806 3.8849 3.8933 3.9090 3.9170 3.9368 3.9376 3.9483 3.9518 3.9688 3.9759 3.9917 3.9918 4.0440 4.0561 4.0781 4.0802 7.6747 7.6760 8.3076 8.3113 8.3647 8.3651 8.5942 8.6028 8.6223 8.6230 8.7602 8.7613 8.7663 8.7665 8.9095 8.9101 9.1487 9.1592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9993 0.9987 0.9944 0.9941 0.9871 0.9833 0.9443 0.9091 0.7590 0.7570 0.0631 0.0270 0.0054 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 39070 PWs) bands (ev): -15.4974 -15.4974 -15.4974 -15.4974 -15.4200 -15.4200 -15.4200 -15.4200 -15.3715 -15.3715 -15.3715 -15.3715 -15.3360 -15.3360 -15.3360 -15.3360 -10.5749 -10.5749 -10.5740 -10.5740 -10.5694 -10.5694 -10.5681 -10.5681 -10.5457 -10.5457 -10.5455 -10.5455 -4.3950 -4.3950 -4.3936 -4.3936 -4.3133 -4.3133 -4.2886 -4.2886 -4.2203 -4.2203 -4.1744 -4.1744 -4.0105 -4.0105 -4.0012 -4.0012 -3.1949 -3.1949 -3.1581 -3.1581 -3.0451 -3.0451 -2.9598 -2.9598 -2.8916 -2.8916 -2.8500 -2.8500 -2.7278 -2.7278 -2.7224 -2.7224 -2.6479 -2.6479 -2.6445 -2.6445 -2.5079 -2.5079 -2.5009 -2.5009 -2.3755 -2.3755 -2.3673 -2.3673 -2.3133 -2.3133 -2.3119 -2.3119 3.6366 3.6366 3.6382 3.6382 3.6446 3.6446 3.6556 3.6556 3.7393 3.7393 3.7436 3.7436 3.7585 3.7585 3.7688 3.7688 3.8316 3.8316 3.8526 3.8526 3.8721 3.8721 3.8770 3.8770 3.9342 3.9342 3.9554 3.9554 3.9813 3.9813 3.9848 3.9848 4.0563 4.0563 4.0613 4.0613 8.3820 8.3820 8.3922 8.3922 8.4687 8.4687 8.4724 8.4724 8.6743 8.6743 8.6767 8.6767 8.7849 8.7849 8.7868 8.7868 9.2939 9.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9954 0.9954 0.9784 0.9784 0.8712 0.8712 0.8395 0.8395 0.0264 0.0264 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2652 0.1531 ( 39056 PWs) bands (ev): -15.5614 -15.5614 -15.4312 -15.4311 -15.4138 -15.4138 -15.4053 -15.4053 -15.3819 -15.3818 -15.3632 -15.3632 -15.3459 -15.3459 -15.3454 -15.3454 -10.5782 -10.5777 -10.5756 -10.5749 -10.5727 -10.5717 -10.5716 -10.5708 -10.5693 -10.5690 -10.5167 -10.5167 -4.3795 -4.3705 -4.3505 -4.3483 -4.3309 -4.3034 -4.2846 -4.2750 -4.2494 -4.2328 -4.2106 -4.1964 -4.1747 -4.1589 -3.8666 -3.8646 -3.1702 -3.1338 -3.1127 -3.1075 -3.0772 -2.9965 -2.9952 -2.9726 -2.9447 -2.9371 -2.8355 -2.8119 -2.7993 -2.7789 -2.7762 -2.7510 -2.6507 -2.6507 -2.6216 -2.6094 -2.5018 -2.4935 -2.4569 -2.4559 -2.4312 -2.4200 -2.3802 -2.3755 -2.3072 -2.3020 -2.2832 -2.2788 3.5765 3.5855 3.5927 3.5937 3.6311 3.6390 3.7437 3.7456 3.7504 3.7544 3.7644 3.7685 3.7717 3.7745 3.7885 3.7955 3.8492 3.8510 3.8665 3.8806 3.8849 3.8933 3.9091 3.9170 3.9368 3.9376 3.9483 3.9518 3.9688 3.9759 3.9917 3.9918 4.0440 4.0561 4.0781 4.0802 7.6747 7.6760 8.3076 8.3113 8.3647 8.3651 8.5942 8.6028 8.6223 8.6230 8.7602 8.7613 8.7663 8.7665 8.9095 8.9101 9.1485 9.1590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9993 0.9987 0.9944 0.9941 0.9871 0.9833 0.9443 0.9091 0.7590 0.7570 0.0632 0.0270 0.0054 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652 0.4593 ( 39074 PWs) bands (ev): -15.5166 -15.5166 -15.4539 -15.4539 -15.4499 -15.4498 -15.4199 -15.4199 -15.3728 -15.3728 -15.3648 -15.3648 -15.3361 -15.3361 -15.3357 -15.3357 -10.5748 -10.5745 -10.5716 -10.5712 -10.5707 -10.5702 -10.5626 -10.5621 -10.5617 -10.5613 -10.5374 -10.5374 -4.3989 -4.3903 -4.3770 -4.3754 -4.3631 -4.3225 -4.3009 -4.3000 -4.1989 -4.1976 -4.1215 -4.1146 -4.1057 -4.1026 -3.9641 -3.9606 -3.2615 -3.1712 -3.1535 -3.1329 -3.0444 -3.0305 -2.9592 -2.9422 -2.8951 -2.8945 -2.8572 -2.7946 -2.7798 -2.7781 -2.7274 -2.7113 -2.6513 -2.6478 -2.6013 -2.5881 -2.5558 -2.5521 -2.4728 -2.4723 -2.3914 -2.3876 -2.3764 -2.3649 -2.3266 -2.3137 -2.3027 -2.3001 3.5937 3.5945 3.6240 3.6249 3.6624 3.6700 3.6791 3.6838 3.7309 3.7369 3.7546 3.7559 3.7594 3.7663 3.7817 3.7853 3.8204 3.8235 3.8563 3.8640 3.8725 3.8784 3.8908 3.8928 3.9209 3.9257 3.9592 3.9593 3.9717 3.9728 4.0043 4.0064 4.0274 4.0275 4.0524 4.0541 8.2722 8.2781 8.4266 8.4270 8.4715 8.4719 8.5593 8.5631 8.6407 8.6465 8.7224 8.7243 8.7412 8.7429 9.0783 9.0808 9.1518 9.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9998 0.9983 0.9975 0.9716 0.9713 0.9320 0.9263 0.5539 0.5159 0.1853 0.1841 0.0349 0.0311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.3062 ( 39070 PWs) bands (ev): -15.4974 -15.4974 -15.4974 -15.4974 -15.4200 -15.4200 -15.4200 -15.4200 -15.3715 -15.3715 -15.3715 -15.3715 -15.3360 -15.3360 -15.3360 -15.3360 -10.5749 -10.5749 -10.5740 -10.5740 -10.5694 -10.5694 -10.5681 -10.5681 -10.5457 -10.5457 -10.5455 -10.5455 -4.3950 -4.3950 -4.3936 -4.3936 -4.3133 -4.3133 -4.2886 -4.2886 -4.2203 -4.2203 -4.1744 -4.1744 -4.0105 -4.0105 -4.0012 -4.0012 -3.1949 -3.1949 -3.1581 -3.1581 -3.0451 -3.0451 -2.9598 -2.9598 -2.8916 -2.8916 -2.8500 -2.8500 -2.7278 -2.7278 -2.7224 -2.7224 -2.6479 -2.6479 -2.6445 -2.6445 -2.5079 -2.5079 -2.5009 -2.5009 -2.3755 -2.3755 -2.3673 -2.3673 -2.3133 -2.3133 -2.3119 -2.3119 3.6366 3.6366 3.6382 3.6382 3.6446 3.6446 3.6556 3.6556 3.7393 3.7393 3.7436 3.7436 3.7585 3.7585 3.7688 3.7688 3.8316 3.8316 3.8526 3.8526 3.8721 3.8721 3.8770 3.8770 3.9343 3.9343 3.9554 3.9554 3.9813 3.9813 3.9848 3.9848 4.0563 4.0563 4.0613 4.0613 8.3820 8.3820 8.3922 8.3922 8.4687 8.4687 8.4724 8.4724 8.6744 8.6744 8.6767 8.6767 8.7849 8.7849 8.7868 8.7868 9.2939 9.2968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9954 0.9954 0.9784 0.9784 0.8712 0.8712 0.8395 0.8395 0.0264 0.0264 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303 0.0000 ( 39074 PWs) bands (ev): -15.5166 -15.5166 -15.4539 -15.4539 -15.4499 -15.4498 -15.4199 -15.4199 -15.3728 -15.3728 -15.3648 -15.3648 -15.3361 -15.3361 -15.3357 -15.3357 -10.5748 -10.5745 -10.5716 -10.5712 -10.5707 -10.5702 -10.5626 -10.5621 -10.5617 -10.5613 -10.5374 -10.5374 -4.3989 -4.3903 -4.3770 -4.3754 -4.3631 -4.3225 -4.3009 -4.3000 -4.1989 -4.1976 -4.1215 -4.1146 -4.1057 -4.1026 -3.9641 -3.9606 -3.2615 -3.1712 -3.1535 -3.1329 -3.0444 -3.0305 -2.9592 -2.9422 -2.8951 -2.8945 -2.8572 -2.7946 -2.7798 -2.7781 -2.7274 -2.7113 -2.6513 -2.6478 -2.6013 -2.5881 -2.5558 -2.5521 -2.4728 -2.4723 -2.3914 -2.3876 -2.3764 -2.3649 -2.3266 -2.3137 -2.3027 -2.3001 3.5937 3.5945 3.6240 3.6249 3.6624 3.6700 3.6791 3.6838 3.7309 3.7369 3.7546 3.7559 3.7594 3.7663 3.7817 3.7853 3.8204 3.8235 3.8563 3.8640 3.8725 3.8784 3.8908 3.8928 3.9209 3.9257 3.9592 3.9593 3.9717 3.9728 4.0043 4.0064 4.0274 4.0275 4.0524 4.0540 8.2722 8.2781 8.4266 8.4270 8.4715 8.4719 8.5593 8.5631 8.6407 8.6465 8.7224 8.7243 8.7412 8.7429 9.0783 9.0808 9.1518 9.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9998 0.9983 0.9975 0.9716 0.9713 0.9320 0.9263 0.5539 0.5159 0.1852 0.1841 0.0349 0.0311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0884 0.1531 ( 39056 PWs) bands (ev): -15.5614 -15.5614 -15.4312 -15.4311 -15.4138 -15.4138 -15.4053 -15.4053 -15.3819 -15.3818 -15.3632 -15.3632 -15.3459 -15.3459 -15.3454 -15.3454 -10.5782 -10.5777 -10.5756 -10.5749 -10.5727 -10.5717 -10.5716 -10.5708 -10.5693 -10.5690 -10.5167 -10.5167 -4.3795 -4.3705 -4.3505 -4.3483 -4.3309 -4.3034 -4.2846 -4.2750 -4.2494 -4.2328 -4.2106 -4.1964 -4.1747 -4.1589 -3.8666 -3.8646 -3.1702 -3.1338 -3.1127 -3.1075 -3.0772 -2.9965 -2.9952 -2.9726 -2.9447 -2.9371 -2.8355 -2.8119 -2.7993 -2.7789 -2.7762 -2.7510 -2.6507 -2.6507 -2.6216 -2.6094 -2.5018 -2.4935 -2.4569 -2.4559 -2.4312 -2.4200 -2.3802 -2.3755 -2.3072 -2.3020 -2.2832 -2.2788 3.5765 3.5855 3.5927 3.5937 3.6311 3.6390 3.7437 3.7456 3.7504 3.7544 3.7644 3.7685 3.7717 3.7745 3.7885 3.7955 3.8492 3.8510 3.8665 3.8806 3.8849 3.8933 3.9091 3.9170 3.9368 3.9376 3.9483 3.9518 3.9688 3.9759 3.9917 3.9918 4.0440 4.0561 4.0781 4.0802 7.6747 7.6760 8.3076 8.3113 8.3647 8.3651 8.5942 8.6028 8.6223 8.6230 8.7602 8.7613 8.7663 8.7665 8.9095 8.9101 9.1490 9.1590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9993 0.9987 0.9944 0.9941 0.9871 0.9833 0.9443 0.9091 0.7590 0.7570 0.0632 0.0270 0.0054 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884 0.4593 ( 39074 PWs) bands (ev): -15.5166 -15.5166 -15.4539 -15.4539 -15.4499 -15.4498 -15.4199 -15.4199 -15.3728 -15.3728 -15.3648 -15.3648 -15.3361 -15.3361 -15.3357 -15.3357 -10.5748 -10.5745 -10.5716 -10.5712 -10.5707 -10.5702 -10.5626 -10.5621 -10.5617 -10.5613 -10.5374 -10.5374 -4.3989 -4.3903 -4.3770 -4.3754 -4.3631 -4.3225 -4.3009 -4.3000 -4.1989 -4.1976 -4.1215 -4.1146 -4.1057 -4.1026 -3.9641 -3.9606 -3.2615 -3.1712 -3.1535 -3.1329 -3.0444 -3.0305 -2.9592 -2.9422 -2.8951 -2.8945 -2.8572 -2.7946 -2.7798 -2.7781 -2.7274 -2.7113 -2.6513 -2.6478 -2.6013 -2.5881 -2.5558 -2.5521 -2.4728 -2.4723 -2.3914 -2.3876 -2.3764 -2.3649 -2.3266 -2.3137 -2.3027 -2.3001 3.5937 3.5945 3.6240 3.6249 3.6624 3.6700 3.6791 3.6838 3.7309 3.7369 3.7546 3.7559 3.7594 3.7663 3.7817 3.7853 3.8204 3.8235 3.8563 3.8640 3.8725 3.8784 3.8908 3.8928 3.9209 3.9257 3.9592 3.9593 3.9717 3.9728 4.0043 4.0064 4.0274 4.0275 4.0524 4.0541 8.2722 8.2781 8.4266 8.4270 8.4715 8.4719 8.5593 8.5631 8.6407 8.6465 8.7224 8.7243 8.7412 8.7429 9.0782 9.0808 9.1518 9.1582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9998 0.9983 0.9975 0.9716 0.9713 0.9320 0.9263 0.5539 0.5160 0.1853 0.1841 0.0349 0.0311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3536 0.3062 ( 39074 PWs) bands (ev): -15.5166 -15.5166 -15.4539 -15.4539 -15.4499 -15.4498 -15.4199 -15.4199 -15.3728 -15.3728 -15.3648 -15.3648 -15.3361 -15.3361 -15.3357 -15.3357 -10.5748 -10.5745 -10.5716 -10.5712 -10.5707 -10.5702 -10.5626 -10.5621 -10.5617 -10.5613 -10.5374 -10.5374 -4.3989 -4.3903 -4.3770 -4.3754 -4.3631 -4.3225 -4.3009 -4.3000 -4.1989 -4.1976 -4.1215 -4.1146 -4.1057 -4.1026 -3.9641 -3.9606 -3.2615 -3.1712 -3.1535 -3.1329 -3.0444 -3.0305 -2.9592 -2.9422 -2.8951 -2.8945 -2.8572 -2.7946 -2.7798 -2.7781 -2.7274 -2.7113 -2.6513 -2.6478 -2.6013 -2.5881 -2.5558 -2.5521 -2.4728 -2.4723 -2.3914 -2.3876 -2.3764 -2.3649 -2.3266 -2.3137 -2.3027 -2.3001 3.5937 3.5945 3.6240 3.6249 3.6624 3.6700 3.6791 3.6838 3.7309 3.7369 3.7546 3.7559 3.7594 3.7663 3.7817 3.7853 3.8204 3.8235 3.8563 3.8640 3.8725 3.8784 3.8908 3.8928 3.9209 3.9257 3.9592 3.9593 3.9717 3.9728 4.0043 4.0064 4.0274 4.0275 4.0524 4.0540 8.2722 8.2781 8.4266 8.4270 8.4715 8.4719 8.5593 8.5631 8.6407 8.6465 8.7224 8.7243 8.7412 8.7429 9.0783 9.0808 9.1517 9.1582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9998 0.9983 0.9975 0.9715 0.9713 0.9320 0.9263 0.5539 0.5159 0.1852 0.1841 0.0349 0.0311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3536 0.6124 ( 39048 PWs) bands (ev): -15.4656 -15.4656 -15.4656 -15.4656 -15.4656 -15.4656 -15.4656 -15.4656 -15.3470 -15.3470 -15.3470 -15.3470 -15.3470 -15.3470 -15.3470 -15.3470 -10.5710 -10.5710 -10.5710 -10.5692 -10.5589 -10.5589 -10.5588 -10.5588 -10.5588 -10.5576 -10.5576 -10.5576 -4.4094 -4.4094 -4.4094 -4.3886 -4.3886 -4.3412 -4.3412 -4.3412 -4.0942 -4.0942 -4.0942 -4.0744 -4.0744 -4.0744 -4.0580 -4.0580 -3.3413 -3.2077 -3.2077 -3.2077 -2.9875 -2.9823 -2.9823 -2.9823 -2.8539 -2.8539 -2.8539 -2.7974 -2.7974 -2.7974 -2.7151 -2.7151 -2.5882 -2.5882 -2.5558 -2.5558 -2.5558 -2.5220 -2.5220 -2.5220 -2.3433 -2.3385 -2.3385 -2.3385 -2.3096 -2.3096 -2.3096 -2.3091 3.5960 3.5960 3.5960 3.5971 3.5971 3.5971 3.5971 3.5971 3.7750 3.7750 3.7750 3.7807 3.7807 3.7981 3.7981 3.7981 3.8007 3.8039 3.8039 3.8039 3.8925 3.8925 3.8925 3.9273 3.9339 3.9339 3.9626 3.9626 3.9626 3.9633 3.9633 3.9633 4.0144 4.0144 4.0144 4.0365 8.5411 8.5411 8.5611 8.5611 8.5611 8.5616 8.5616 8.5616 8.7481 8.7481 8.7481 8.7701 9.0780 9.0780 9.0790 9.0960 9.0962 9.1012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9972 0.9955 0.9955 0.9638 0.9638 0.9638 0.9620 0.9620 0.9620 0.3717 0.3717 0.3717 0.1045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3536-0.0000 ( 39131 PWs) bands (ev): -15.5379 -15.5379 -15.4317 -15.4317 -15.4176 -15.4176 -15.4176 -15.4176 -15.4079 -15.4079 -15.3724 -15.3724 -15.3321 -15.3321 -15.3321 -15.3321 -10.5772 -10.5772 -10.5713 -10.5713 -10.5685 -10.5685 -10.5684 -10.5684 -10.5677 -10.5677 -10.5275 -10.5275 -4.3593 -4.3593 -4.3568 -4.3568 -4.3412 -4.3412 -4.2223 -4.2223 -4.2021 -4.2021 -4.1974 -4.1974 -4.1738 -4.1738 -3.9157 -3.9157 -3.1177 -3.1177 -3.0954 -3.0954 -3.0595 -3.0595 -2.9644 -2.9644 -2.9018 -2.9018 -2.8343 -2.8343 -2.7856 -2.7856 -2.7319 -2.7319 -2.7234 -2.7234 -2.6168 -2.6168 -2.5312 -2.5312 -2.4453 -2.4453 -2.4220 -2.4220 -2.3826 -2.3826 -2.3736 -2.3736 -2.3084 -2.3084 3.6077 3.6077 3.6115 3.6115 3.6422 3.6422 3.7155 3.7155 3.7760 3.7760 3.7816 3.7816 3.8079 3.8079 3.8228 3.8228 3.8416 3.8416 3.8920 3.8920 3.9048 3.9048 3.9122 3.9122 3.9329 3.9329 3.9466 3.9466 3.9625 3.9625 3.9725 3.9725 3.9871 3.9871 4.0728 4.0728 7.9884 7.9884 8.2592 8.2592 8.5109 8.5109 8.6402 8.6402 8.6521 8.6521 8.6709 8.6710 8.8084 8.8084 8.9320 8.9320 9.2004 9.2016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9995 0.9995 0.9991 0.9991 0.9958 0.9958 0.9886 0.9886 0.9642 0.9642 0.9278 0.9278 0.8150 0.8150 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.1531 ( 39074 PWs) bands (ev): -15.5166 -15.5166 -15.4539 -15.4539 -15.4499 -15.4498 -15.4199 -15.4199 -15.3728 -15.3728 -15.3648 -15.3648 -15.3361 -15.3361 -15.3357 -15.3357 -10.5748 -10.5745 -10.5716 -10.5712 -10.5707 -10.5702 -10.5626 -10.5621 -10.5617 -10.5613 -10.5374 -10.5374 -4.3989 -4.3903 -4.3770 -4.3754 -4.3631 -4.3225 -4.3009 -4.3000 -4.1989 -4.1976 -4.1215 -4.1146 -4.1057 -4.1026 -3.9641 -3.9606 -3.2615 -3.1712 -3.1535 -3.1329 -3.0444 -3.0305 -2.9592 -2.9422 -2.8951 -2.8945 -2.8572 -2.7946 -2.7798 -2.7781 -2.7274 -2.7113 -2.6513 -2.6478 -2.6013 -2.5881 -2.5558 -2.5521 -2.4728 -2.4723 -2.3914 -2.3876 -2.3764 -2.3649 -2.3266 -2.3137 -2.3027 -2.3001 3.5937 3.5945 3.6240 3.6249 3.6624 3.6700 3.6791 3.6838 3.7309 3.7369 3.7546 3.7559 3.7594 3.7663 3.7817 3.7853 3.8204 3.8235 3.8563 3.8640 3.8725 3.8784 3.8908 3.8928 3.9209 3.9257 3.9592 3.9593 3.9717 3.9728 4.0043 4.0064 4.0274 4.0275 4.0524 4.0541 8.2722 8.2781 8.4266 8.4270 8.4715 8.4719 8.5593 8.5631 8.6407 8.6465 8.7224 8.7243 8.7412 8.7429 9.0783 9.0807 9.1517 9.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9998 0.9983 0.9975 0.9716 0.9713 0.9320 0.9263 0.5539 0.5160 0.1853 0.1841 0.0349 0.0311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.7655 ( 39106 PWs) bands (ev): -15.4800 -15.4800 -15.4800 -15.4800 -15.4294 -15.4294 -15.4294 -15.4294 -15.3931 -15.3931 -15.3931 -15.3931 -15.3228 -15.3228 -15.3228 -15.3228 -10.5728 -10.5728 -10.5725 -10.5725 -10.5660 -10.5660 -10.5653 -10.5653 -10.5513 -10.5513 -10.5508 -10.5508 -4.3737 -4.3737 -4.3605 -4.3605 -4.2897 -4.2897 -4.2620 -4.2620 -4.1902 -4.1902 -4.1661 -4.1661 -4.0553 -4.0553 -4.0412 -4.0412 -3.1268 -3.1268 -3.0784 -3.0784 -3.0201 -3.0201 -2.9290 -2.9290 -2.8920 -2.8920 -2.8487 -2.8487 -2.8075 -2.8075 -2.7030 -2.7030 -2.6715 -2.6715 -2.6290 -2.6290 -2.5899 -2.5899 -2.5536 -2.5536 -2.4195 -2.4195 -2.3895 -2.3895 -2.3668 -2.3668 -2.3533 -2.3533 3.6379 3.6379 3.6408 3.6408 3.6976 3.6976 3.7066 3.7066 3.7613 3.7613 3.7719 3.7719 3.8314 3.8314 3.8375 3.8375 3.8519 3.8519 3.8646 3.8646 3.8932 3.8932 3.9051 3.9051 3.9158 3.9158 3.9359 3.9359 3.9842 3.9842 3.9902 3.9902 4.0029 4.0029 4.0093 4.0093 8.3766 8.3766 8.3929 8.3929 8.5608 8.5608 8.5647 8.5647 8.6374 8.6374 8.6502 8.6502 8.9416 8.9416 8.9583 8.9583 9.2161 9.2164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9995 0.9995 0.9988 0.9988 0.9947 0.9947 0.8448 0.8448 0.7776 0.7776 0.5797 0.5797 0.4633 0.4632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.0000 ( 39056 PWs) bands (ev): -15.5614 -15.5614 -15.4312 -15.4311 -15.4138 -15.4138 -15.4053 -15.4053 -15.3819 -15.3818 -15.3632 -15.3632 -15.3459 -15.3459 -15.3454 -15.3454 -10.5782 -10.5777 -10.5756 -10.5749 -10.5727 -10.5717 -10.5716 -10.5708 -10.5693 -10.5690 -10.5167 -10.5167 -4.3795 -4.3705 -4.3505 -4.3483 -4.3309 -4.3034 -4.2846 -4.2750 -4.2494 -4.2328 -4.2106 -4.1964 -4.1747 -4.1589 -3.8666 -3.8646 -3.1702 -3.1338 -3.1127 -3.1075 -3.0772 -2.9965 -2.9952 -2.9726 -2.9447 -2.9371 -2.8355 -2.8119 -2.7993 -2.7789 -2.7762 -2.7510 -2.6507 -2.6507 -2.6216 -2.6094 -2.5018 -2.4935 -2.4569 -2.4559 -2.4312 -2.4200 -2.3802 -2.3755 -2.3072 -2.3020 -2.2832 -2.2788 3.5765 3.5855 3.5927 3.5937 3.6311 3.6390 3.7437 3.7456 3.7504 3.7544 3.7644 3.7685 3.7717 3.7745 3.7885 3.7955 3.8492 3.8510 3.8665 3.8806 3.8849 3.8933 3.9090 3.9170 3.9368 3.9376 3.9483 3.9518 3.9688 3.9759 3.9917 3.9918 4.0440 4.0561 4.0781 4.0802 7.6747 7.6760 8.3076 8.3113 8.3647 8.3651 8.5942 8.6028 8.6223 8.6230 8.7602 8.7613 8.7663 8.7665 8.9095 8.9101 9.1486 9.1591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9993 0.9987 0.9944 0.9941 0.9871 0.9833 0.9443 0.9091 0.7590 0.7570 0.0631 0.0270 0.0054 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.3062 ( 39131 PWs) bands (ev): -15.5379 -15.5379 -15.4317 -15.4317 -15.4176 -15.4176 -15.4176 -15.4176 -15.4079 -15.4079 -15.3724 -15.3724 -15.3321 -15.3321 -15.3321 -15.3321 -10.5772 -10.5772 -10.5713 -10.5713 -10.5685 -10.5685 -10.5684 -10.5684 -10.5677 -10.5677 -10.5275 -10.5275 -4.3593 -4.3593 -4.3568 -4.3568 -4.3412 -4.3412 -4.2223 -4.2223 -4.2021 -4.2021 -4.1974 -4.1974 -4.1738 -4.1738 -3.9157 -3.9157 -3.1177 -3.1177 -3.0954 -3.0954 -3.0595 -3.0595 -2.9644 -2.9644 -2.9018 -2.9018 -2.8343 -2.8343 -2.7856 -2.7856 -2.7319 -2.7319 -2.7234 -2.7234 -2.6168 -2.6168 -2.5312 -2.5312 -2.4453 -2.4453 -2.4220 -2.4220 -2.3826 -2.3826 -2.3736 -2.3736 -2.3084 -2.3084 3.6077 3.6077 3.6115 3.6115 3.6422 3.6422 3.7155 3.7155 3.7760 3.7760 3.7816 3.7816 3.8079 3.8079 3.8228 3.8228 3.8416 3.8416 3.8920 3.8920 3.9048 3.9048 3.9122 3.9122 3.9329 3.9329 3.9466 3.9466 3.9625 3.9625 3.9725 3.9725 3.9871 3.9871 4.0729 4.0729 7.9884 7.9884 8.2592 8.2592 8.5109 8.5109 8.6402 8.6402 8.6521 8.6521 8.6709 8.6710 8.8084 8.8084 8.9320 8.9320 9.2000 9.2007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9995 0.9995 0.9991 0.9991 0.9958 0.9958 0.9886 0.9886 0.9642 0.9642 0.9278 0.9278 0.8150 0.8150 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768-0.6124 ( 39106 PWs) bands (ev): -15.4800 -15.4800 -15.4800 -15.4800 -15.4294 -15.4294 -15.4294 -15.4294 -15.3931 -15.3931 -15.3931 -15.3931 -15.3228 -15.3228 -15.3228 -15.3228 -10.5728 -10.5728 -10.5725 -10.5725 -10.5660 -10.5660 -10.5653 -10.5653 -10.5513 -10.5513 -10.5508 -10.5508 -4.3737 -4.3737 -4.3605 -4.3605 -4.2897 -4.2897 -4.2620 -4.2620 -4.1902 -4.1902 -4.1661 -4.1661 -4.0553 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-4.1026 -3.9641 -3.9606 -3.2615 -3.1712 -3.1535 -3.1329 -3.0444 -3.0305 -2.9592 -2.9422 -2.8951 -2.8945 -2.8572 -2.7946 -2.7798 -2.7781 -2.7274 -2.7113 -2.6513 -2.6478 -2.6013 -2.5881 -2.5558 -2.5521 -2.4728 -2.4723 -2.3914 -2.3876 -2.3764 -2.3649 -2.3266 -2.3137 -2.3027 -2.3001 3.5937 3.5945 3.6240 3.6249 3.6624 3.6699 3.6791 3.6838 3.7309 3.7369 3.7546 3.7559 3.7594 3.7663 3.7817 3.7853 3.8204 3.8235 3.8563 3.8640 3.8725 3.8784 3.8908 3.8928 3.9209 3.9257 3.9592 3.9594 3.9717 3.9728 4.0043 4.0064 4.0274 4.0275 4.0524 4.0540 8.2722 8.2781 8.4266 8.4270 8.4715 8.4719 8.5593 8.5631 8.6407 8.6465 8.7224 8.7243 8.7412 8.7429 9.0783 9.0807 9.1519 9.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-4.1026 -3.9641 -3.9606 -3.2615 -3.1712 -3.1535 -3.1329 -3.0444 -3.0305 -2.9592 -2.9422 -2.8951 -2.8945 -2.8572 -2.7946 -2.7798 -2.7781 -2.7274 -2.7113 -2.6513 -2.6478 -2.6013 -2.5881 -2.5558 -2.5521 -2.4728 -2.4723 -2.3914 -2.3876 -2.3764 -2.3649 -2.3266 -2.3137 -2.3027 -2.3001 3.5937 3.5945 3.6240 3.6249 3.6624 3.6700 3.6791 3.6838 3.7309 3.7369 3.7546 3.7559 3.7594 3.7663 3.7817 3.7853 3.8204 3.8235 3.8563 3.8640 3.8725 3.8784 3.8908 3.8928 3.9209 3.9257 3.9592 3.9593 3.9717 3.9728 4.0043 4.0064 4.0274 4.0275 4.0524 4.0541 8.2722 8.2781 8.4266 8.4270 8.4715 8.4719 8.5593 8.5631 8.6407 8.6465 8.7224 8.7243 8.7412 8.7429 9.0783 9.0808 9.1518 9.1582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-4.0105 -4.0012 -4.0012 -3.1949 -3.1949 -3.1581 -3.1581 -3.0451 -3.0451 -2.9598 -2.9598 -2.8916 -2.8916 -2.8500 -2.8500 -2.7278 -2.7278 -2.7224 -2.7224 -2.6479 -2.6479 -2.6445 -2.6445 -2.5079 -2.5079 -2.5009 -2.5009 -2.3755 -2.3755 -2.3673 -2.3673 -2.3133 -2.3133 -2.3119 -2.3119 3.6366 3.6366 3.6382 3.6382 3.6446 3.6446 3.6556 3.6556 3.7393 3.7393 3.7436 3.7436 3.7585 3.7585 3.7688 3.7688 3.8316 3.8316 3.8526 3.8526 3.8721 3.8721 3.8770 3.8770 3.9342 3.9342 3.9554 3.9554 3.9813 3.9813 3.9848 3.9848 4.0563 4.0563 4.0613 4.0613 8.3820 8.3820 8.3922 8.3922 8.4687 8.4687 8.4724 8.4724 8.6744 8.6744 8.6767 8.6767 8.7849 8.7849 8.7868 8.7868 9.2951 9.2970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9954 0.9954 0.9784 0.9784 0.8712 0.8712 0.8395 0.8395 0.0264 0.0264 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.3062 ( 39106 PWs) bands (ev): -15.4800 -15.4800 -15.4800 -15.4800 -15.4294 -15.4294 -15.4294 -15.4294 -15.3931 -15.3931 -15.3931 -15.3931 -15.3228 -15.3228 -15.3228 -15.3228 -10.5728 -10.5728 -10.5725 -10.5725 -10.5660 -10.5660 -10.5653 -10.5653 -10.5513 -10.5513 -10.5508 -10.5508 -4.3737 -4.3737 -4.3605 -4.3605 -4.2897 -4.2897 -4.2620 -4.2620 -4.1902 -4.1902 -4.1661 -4.1661 -4.0553 -4.0553 -4.0412 -4.0412 -3.1268 -3.1268 -3.0784 -3.0784 -3.0201 -3.0201 -2.9290 -2.9290 -2.8920 -2.8920 -2.8487 -2.8487 -2.8075 -2.8075 -2.7030 -2.7030 -2.6715 -2.6715 -2.6290 -2.6290 -2.5899 -2.5899 -2.5536 -2.5536 -2.4195 -2.4195 -2.3895 -2.3895 -2.3668 -2.3668 -2.3533 -2.3533 3.6379 3.6379 3.6408 3.6408 3.6975 3.6975 3.7065 3.7065 3.7613 3.7613 3.7719 3.7719 3.8314 3.8314 3.8375 3.8375 3.8519 3.8519 3.8646 3.8646 3.8932 3.8932 3.9051 3.9051 3.9158 3.9158 3.9359 3.9359 3.9842 3.9842 3.9902 3.9902 4.0029 4.0029 4.0093 4.0093 8.3766 8.3766 8.3929 8.3929 8.5608 8.5608 8.5647 8.5647 8.6374 8.6375 8.6502 8.6502 8.9416 8.9416 8.9583 8.9583 9.2161 9.2163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9995 0.9995 0.9988 0.9988 0.9947 0.9947 0.8448 0.8448 0.7776 0.7776 0.5797 0.5797 0.4632 0.4632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-1.2247 ( 39190 PWs) bands (ev): -15.4375 -15.4375 -15.4375 -15.4375 -15.4375 -15.4375 -15.4375 -15.4375 -15.4375 -15.4375 -15.4375 -15.4375 -15.3131 -15.3131 -15.3131 -15.3131 -10.5646 -10.5646 -10.5646 -10.5646 -10.5627 -10.5627 -10.5627 -10.5627 -10.5627 -10.5627 -10.5627 -10.5627 -4.3521 -4.3521 -4.3521 -4.3521 -4.1754 -4.1754 -4.1754 -4.1754 -4.1754 -4.1754 -4.1754 -4.1754 -4.1380 -4.1380 -4.1380 -4.1380 -2.9706 -2.9706 -2.9706 -2.9706 -2.9706 -2.9706 -2.9706 -2.9706 -2.9033 -2.9033 -2.9033 -2.9033 -2.7380 -2.7380 -2.7380 -2.7380 -2.7380 -2.7380 -2.7380 -2.7380 -2.5735 -2.5735 -2.5735 -2.5735 -2.4373 -2.4373 -2.4373 -2.4373 -2.4373 -2.4373 -2.4373 -2.4373 3.7386 3.7386 3.7386 3.7386 3.7616 3.7616 3.7616 3.7616 3.7616 3.7616 3.7616 3.7616 3.8221 3.8221 3.8221 3.8221 3.8221 3.8221 3.8221 3.8221 3.9349 3.9349 3.9349 3.9349 3.9523 3.9523 3.9523 3.9523 3.9523 3.9523 3.9523 3.9523 3.9977 3.9977 3.9977 3.9977 8.5337 8.5337 8.5337 8.5337 8.5725 8.5725 8.5725 8.5725 8.5725 8.5725 8.5725 8.5725 9.1796 9.1796 9.1817 9.1851 9.1858 9.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.9951 0.9951 0.9827 0.9827 0.9827 0.9827 0.9827 0.9827 0.9827 0.9827 0.6687 0.6687 0.6687 0.6687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.0073 ev ! total energy = -509.79016350 Ry Harris-Foulkes estimate = -509.79016350 Ry estimated scf accuracy < 8.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -128.59576223 Ry hartree contribution = 109.16851755 Ry xc contribution = -94.25336795 Ry ewald contribution = -396.10627044 Ry smearing contrib. (-TS) = -0.00328043 Ry convergence has been achieved in 24 iterations Writing output data file Cs4O3.save init_run : 23.30s CPU 16.06s WALL ( 1 calls) electrons : 1747.55s CPU 1231.89s WALL ( 1 calls) Called by init_run: wfcinit : 21.08s CPU 14.36s WALL ( 1 calls) potinit : 0.21s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 1318.81s CPU 1000.41s WALL ( 24 calls) sum_band : 389.35s CPU 200.68s WALL ( 24 calls) v_of_rho : 1.06s CPU 0.55s WALL ( 25 calls) v_h : 0.08s CPU 0.05s WALL ( 25 calls) v_xc : 0.98s CPU 0.50s WALL ( 25 calls) newd : 37.25s CPU 29.81s WALL ( 25 calls) mix_rho : 1.39s CPU 0.73s WALL ( 24 calls) Called by c_bands: init_us_2 : 17.11s CPU 8.91s WALL ( 1176 calls) cegterg : 1004.85s CPU 833.89s WALL ( 576 calls) Called by sum_band: sum_band:bec : 2.13s CPU 1.16s WALL ( 576 calls) addusdens : 1.88s CPU 1.34s WALL ( 24 calls) Called by *egterg: h_psi : 757.01s CPU 584.58s WALL ( 2380 calls) s_psi : 58.31s CPU 58.04s WALL ( 2380 calls) g_psi : 1.96s CPU 2.01s WALL ( 1780 calls) cdiaghg : 58.61s CPU 59.35s WALL ( 2356 calls) cegterg:over : 42.34s CPU 42.14s WALL ( 1780 calls) cegterg:upda : 45.47s CPU 45.85s WALL ( 1780 calls) cegterg:last : 15.91s CPU 15.89s WALL ( 576 calls) cdiaghg:chol : 3.38s CPU 3.63s WALL ( 2356 calls) cdiaghg:inve : 2.65s CPU 2.60s WALL ( 2356 calls) cdiaghg:para : 4.82s CPU 4.96s WALL ( 4712 calls) Called by h_psi: h_psi:vloc : 596.30s CPU 424.92s WALL ( 2380 calls) h_psi:vnl : 154.27s CPU 154.13s WALL ( 2380 calls) add_vuspsi : 83.20s CPU 83.26s WALL ( 2380 calls) General routines calbec : 160.70s CPU 116.43s WALL ( 2956 calls) fft : 2.32s CPU 1.20s WALL ( 759 calls) ffts : 0.73s CPU 0.37s WALL ( 196 calls) fftw : 817.89s CPU 526.16s WALL ( 854620 calls) interpolate : 1.30s CPU 0.69s WALL ( 196 calls) Parallel routines fft_scatter : 184.58s CPU 149.29s WALL ( 855575 calls) PWSCF : 29m47.41s CPU 21m 8.12s WALL This run was terminated on: 18:36: 3 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=