Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:23:37 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 124 72 20 7962 3512 516 Max 125 73 22 7966 3532 518 Sum 4465 2593 723 286729 126781 18589 bravais-lattice index = 14 lattice parameter (alat) = 13.1859 a.u. unit-cell volume = 2911.4759 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 128.00 number of Kohn-Sham states= 154 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)= 13.185949 celldm(2)= 1.000000 celldm(3)= 1.273796 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.077872 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.077872 0.996963 0.000000 ) a(3) = ( 0.000000 0.000000 1.273796 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.078109 -0.000000 ) b(2) = ( 0.000000 1.003046 -0.000000 ) b(3) = ( 0.000000 0.000000 0.785055 ) 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) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6368979 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6368979 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2616851), wk = 0.0416667 k( 3) = ( 0.0000000 0.2507615 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2507615 0.2616851), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5015229 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5015229 0.2616851), wk = 0.0416667 k( 7) = ( 0.2500000 0.0195272 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0195272 0.2616851), wk = 0.0833333 k( 9) = ( 0.2500000 0.2702887 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2702887 0.2616851), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4819957 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4819957 0.2616851), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2312342 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2312342 0.2616851), wk = 0.0833333 k( 15) = ( -0.5000000 -0.0390545 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.0390545 0.2616851), wk = 0.0416667 k( 17) = ( -0.5000000 0.2117070 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2117070 0.2616851), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5405774 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5405774 0.2616851), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 286729 G-vectors FFT dimensions: ( 75, 75, 100) Smooth grid: 126781 G-vectors FFT dimensions: ( 60, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.16 Mb ( 918, 154) NL pseudopotentials 3.47 Mb ( 459, 496) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.06 Mb ( 7966) G-vector shells 0.03 Mb ( 3933) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.63 Mb ( 918, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.33 Mb ( 496, 2, 154) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 127.99557, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 45.1 secs total energy = -609.50569385 Ry Harris-Foulkes estimate = -614.33818385 Ry estimated scf accuracy < 6.78047662 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-03, avg # of iterations = 3.0 total cpu time spent up to now is 77.7 secs total energy = -611.44093612 Ry Harris-Foulkes estimate = -613.95626282 Ry estimated scf accuracy < 4.99309017 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-03, avg # of iterations = 1.0 negative rho (up, down): 7.466E-07 0.000E+00 total cpu time spent up to now is 97.5 secs total energy = -611.37615200 Ry Harris-Foulkes estimate = -611.84230654 Ry estimated scf accuracy < 0.69926504 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-04, avg # of iterations = 5.0 negative rho (up, down): 1.241E-06 0.000E+00 total cpu time spent up to now is 138.0 secs total energy = -612.48341171 Ry Harris-Foulkes estimate = -613.02908023 Ry estimated scf accuracy < 1.84235788 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-04, avg # of iterations = 1.0 negative rho (up, down): 1.725E-07 0.000E+00 total cpu time spent up to now is 157.6 secs total energy = -612.23748604 Ry Harris-Foulkes estimate = -612.52420836 Ry estimated scf accuracy < 0.81604820 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-04, avg # of iterations = 3.0 negative rho (up, down): 3.172E-07 0.000E+00 total cpu time spent up to now is 184.7 secs total energy = -612.45518277 Ry Harris-Foulkes estimate = -612.45185846 Ry estimated scf accuracy < 0.00554663 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.33E-06, avg # of iterations = 15.0 negative rho (up, down): 4.663E-07 0.000E+00 total cpu time spent up to now is 233.6 secs total energy = -612.45936343 Ry Harris-Foulkes estimate = -612.46115756 Ry estimated scf accuracy < 0.01660494 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.33E-06, avg # of iterations = 11.3 negative rho (up, down): 3.992E-07 0.000E+00 total cpu time spent up to now is 263.9 secs total energy = -612.45582935 Ry Harris-Foulkes estimate = -612.45944156 Ry estimated scf accuracy < 0.01264705 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.33E-06, avg # of iterations = 4.8 negative rho (up, down): 3.165E-07 0.000E+00 total cpu time spent up to now is 290.7 secs total energy = -612.45537193 Ry Harris-Foulkes estimate = -612.45663364 Ry estimated scf accuracy < 0.00325375 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-06, avg # of iterations = 3.2 negative rho (up, down): 3.010E-07 0.000E+00 total cpu time spent up to now is 316.8 secs total energy = -612.45609399 Ry Harris-Foulkes estimate = -612.45609781 Ry estimated scf accuracy < 0.00013952 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 4.8 negative rho (up, down): 2.917E-07 0.000E+00 total cpu time spent up to now is 348.0 secs total energy = -612.45617805 Ry Harris-Foulkes estimate = -612.45619027 Ry estimated scf accuracy < 0.00004835 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-08, avg # of iterations = 1.4 negative rho (up, down): 2.887E-07 0.000E+00 total cpu time spent up to now is 368.0 secs total energy = -612.45617165 Ry Harris-Foulkes estimate = -612.45617963 Ry estimated scf accuracy < 0.00002208 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 3.1 negative rho (up, down): 2.846E-07 0.000E+00 total cpu time spent up to now is 395.1 secs total energy = -612.45617661 Ry Harris-Foulkes estimate = -612.45617670 Ry estimated scf accuracy < 0.00000172 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 3.2 negative rho (up, down): 2.864E-07 0.000E+00 total cpu time spent up to now is 429.5 secs total energy = -612.45617739 Ry Harris-Foulkes estimate = -612.45617870 Ry estimated scf accuracy < 0.00000760 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 1.1 negative rho (up, down): 2.913E-07 0.000E+00 total cpu time spent up to now is 449.2 secs total energy = -612.45617396 Ry Harris-Foulkes estimate = -612.45617746 Ry estimated scf accuracy < 0.00000514 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 4.0 negative rho (up, down): 2.902E-07 0.000E+00 total cpu time spent up to now is 487.7 secs total energy = -612.45617593 Ry Harris-Foulkes estimate = -612.45617782 Ry estimated scf accuracy < 0.00000501 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 3.2 negative rho (up, down): 2.887E-07 0.000E+00 total cpu time spent up to now is 510.6 secs total energy = -612.45617537 Ry Harris-Foulkes estimate = -612.45617615 Ry estimated scf accuracy < 0.00000142 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 3.2 negative rho (up, down): 2.887E-07 0.000E+00 total cpu time spent up to now is 542.4 secs total energy = -612.45617629 Ry Harris-Foulkes estimate = -612.45617639 Ry estimated scf accuracy < 0.00000050 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 1.2 negative rho (up, down): 2.886E-07 0.000E+00 total cpu time spent up to now is 562.1 secs total energy = -612.45617630 Ry Harris-Foulkes estimate = -612.45617630 Ry estimated scf accuracy < 0.00000031 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-10, avg # of iterations = 1.0 negative rho (up, down): 2.892E-07 0.000E+00 total cpu time spent up to now is 581.7 secs total energy = -612.45617615 Ry Harris-Foulkes estimate = -612.45617630 Ry estimated scf accuracy < 0.00000028 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 4.4 negative rho (up, down): 2.885E-07 0.000E+00 total cpu time spent up to now is 609.1 secs total energy = -612.45617623 Ry Harris-Foulkes estimate = -612.45617623 Ry estimated scf accuracy < 0.00000001 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-12, avg # of iterations = 4.0 negative rho (up, down): 2.885E-07 0.000E+00 total cpu time spent up to now is 646.6 secs total energy = -612.45617624 Ry Harris-Foulkes estimate = -612.45617626 Ry estimated scf accuracy < 0.00000005 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-12, avg # of iterations = 1.4 negative rho (up, down): 2.886E-07 0.000E+00 total cpu time spent up to now is 666.6 secs total energy = -612.45617624 Ry Harris-Foulkes estimate = -612.45617625 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-12, avg # of iterations = 3.0 negative rho (up, down): 2.886E-07 0.000E+00 total cpu time spent up to now is 697.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15823 PWs) bands (ev): -19.9839 -19.9839 -19.5537 -19.5537 -19.1102 -19.1102 -19.0810 -19.0810 -19.0342 -19.0342 -18.5503 -18.5503 -18.5380 -18.5380 -18.4356 -18.4356 -17.9542 -17.9542 -17.9336 -17.9336 -17.9111 -17.9111 -17.9013 -17.9013 -17.8914 -17.8914 -17.8218 -17.8218 -17.8143 -17.8143 -17.8096 -17.8096 -9.3236 -9.3236 -9.2058 -9.2058 -8.8121 -8.8121 -8.3706 -8.3706 -8.1719 -8.1719 -7.6477 -7.6477 -6.8851 -6.8851 -6.2564 -6.2564 -6.1763 -6.1763 -6.0676 -6.0676 -6.0389 -6.0389 -5.9891 -5.9891 -5.9014 -5.9014 -5.6766 -5.6766 -5.5440 -5.5440 -5.2774 -5.2774 -3.9984 -3.9984 -3.8533 -3.8533 -3.7462 -3.7462 -3.7102 -3.7102 -3.2291 -3.2291 -3.1965 -3.1965 -3.0719 -3.0719 -3.0343 -3.0343 -2.8036 -2.8036 -2.4692 -2.4692 -2.4430 -2.4430 -2.4354 -2.4354 -2.4284 -2.4284 -2.3484 -2.3484 -2.2542 -2.2542 -2.2143 -2.2143 -1.9931 -1.9931 -1.9413 -1.9413 -1.9387 -1.9387 -1.8316 -1.8316 -1.8040 -1.8040 -1.7602 -1.7602 -1.6145 -1.6145 -1.5866 -1.5866 -1.5329 -1.5329 -1.2690 -1.2690 -1.2550 -1.2550 -1.2335 -1.2335 -1.1423 -1.1423 -0.8201 -0.8201 -0.5967 -0.5967 -0.2902 -0.2902 5.2223 5.2223 7.5096 7.5096 7.5739 7.5739 8.1010 8.1010 8.1929 8.1929 8.7446 8.7446 8.8979 8.8979 8.9272 8.9272 9.0099 9.0099 9.2237 9.2238 9.2291 9.2292 9.2450 9.2450 9.3579 9.4484 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2617 ( 15874 PWs) bands (ev): -19.9125 -19.9125 -19.7201 -19.7201 -19.0690 -19.0690 -19.0455 -19.0455 -18.9092 -18.9092 -18.6459 -18.6459 -18.5263 -18.5263 -18.4695 -18.4695 -17.9501 -17.9501 -17.9404 -17.9404 -17.9058 -17.9058 -17.9016 -17.9016 -17.8692 -17.8692 -17.8349 -17.8349 -17.8141 -17.8141 -17.8118 -17.8118 -9.1541 -9.1541 -9.1050 -9.1050 -8.9862 -8.9862 -8.5649 -8.5649 -8.1251 -8.1251 -7.7954 -7.7954 -6.6002 -6.6002 -6.2845 -6.2845 -6.1842 -6.1842 -6.0782 -6.0782 -5.9755 -5.9755 -5.9410 -5.9410 -5.8801 -5.8801 -5.7788 -5.7788 -5.5248 -5.5248 -5.3744 -5.3744 -3.9509 -3.9509 -3.8583 -3.8583 -3.7334 -3.7334 -3.7021 -3.7021 -3.1272 -3.1272 -3.0879 -3.0879 -3.0539 -3.0539 -2.9745 -2.9745 -2.8798 -2.8798 -2.6719 -2.6719 -2.4392 -2.4392 -2.4326 -2.4326 -2.4130 -2.4130 -2.3806 -2.3806 -2.2989 -2.2989 -2.2531 -2.2531 -2.1944 -2.1944 -2.0256 -2.0256 -1.9689 -1.9689 -1.9308 -1.9308 -1.7974 -1.7974 -1.7818 -1.7818 -1.6288 -1.6288 -1.6127 -1.6127 -1.2990 -1.2990 -1.2637 -1.2637 -1.1141 -1.1141 -1.1019 -1.1019 -0.9964 -0.9964 -0.7234 -0.7234 -0.6621 -0.6621 -0.4852 -0.4852 5.5514 5.5514 6.4030 6.4030 8.1355 8.1355 8.1465 8.1465 8.6546 8.6546 8.7444 8.7444 8.7571 8.7571 8.9569 8.9569 9.0090 9.0090 9.0889 9.0889 9.1346 9.1347 9.1915 9.1915 9.2752 9.2761 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2508-0.0000 ( 15885 PWs) bands (ev): -19.9262 -19.9262 -19.4894 -19.4894 -19.3666 -19.3666 -19.0699 -19.0699 -18.8592 -18.8592 -18.8459 -18.8459 -18.4856 -18.4856 -18.2479 -18.2479 -17.9556 -17.9556 -17.9298 -17.9298 -17.8989 -17.8989 -17.8944 -17.8944 -17.8876 -17.8876 -17.8221 -17.8221 -17.8198 -17.8198 -17.8103 -17.8103 -9.5915 -9.5915 -9.2555 -9.2555 -8.5363 -8.5363 -8.3610 -8.3610 -8.2504 -8.2504 -7.2989 -7.2989 -7.0706 -7.0706 -6.2343 -6.2343 -6.1523 -6.1523 -6.1041 -6.1041 -6.0618 -6.0618 -5.9654 -5.9654 -5.9221 -5.9221 -5.6015 -5.6015 -5.5963 -5.5963 -5.3181 -5.3181 -3.9682 -3.9682 -3.8534 -3.8534 -3.7370 -3.7370 -3.7150 -3.7150 -3.2354 -3.2354 -3.1540 -3.1540 -3.0685 -3.0685 -2.9544 -2.9544 -2.7780 -2.7780 -2.6168 -2.6168 -2.4914 -2.4914 -2.4783 -2.4783 -2.4501 -2.4501 -2.3157 -2.3157 -2.2976 -2.2976 -2.2083 -2.2083 -2.0523 -2.0523 -2.0442 -2.0442 -1.9928 -1.9928 -1.8774 -1.8774 -1.8407 -1.8407 -1.7526 -1.7526 -1.7246 -1.7246 -1.5906 -1.5906 -1.5530 -1.5530 -1.3196 -1.3196 -1.2024 -1.2024 -0.9645 -0.9645 -0.9213 -0.9213 -0.7622 -0.7622 -0.6300 -0.6300 -0.3454 -0.3454 5.5096 5.5096 7.3876 7.3876 7.6319 7.6319 7.8304 7.8304 8.1908 8.1908 8.6189 8.6189 8.8875 8.8875 9.0052 9.0052 9.0603 9.0603 9.1366 9.1366 9.1563 9.1563 9.3356 9.3356 9.4228 9.4229 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2508 0.2617 ( 15842 PWs) bands (ev): -19.8575 -19.8575 -19.6711 -19.6711 -19.2622 -19.2622 -19.1015 -19.1015 -18.8826 -18.8826 -18.7172 -18.7172 -18.4795 -18.4795 -18.3271 -18.3271 -17.9503 -17.9503 -17.9376 -17.9376 -17.8974 -17.8974 -17.8961 -17.8961 -17.8639 -17.8639 -17.8329 -17.8329 -17.8193 -17.8193 -17.8150 -17.8150 -9.4333 -9.4333 -9.1719 -9.1719 -8.8767 -8.8767 -8.5850 -8.5850 -7.9367 -7.9367 -7.5628 -7.5628 -6.6776 -6.6776 -6.3217 -6.3217 -6.1951 -6.1951 -6.1077 -6.1077 -5.9613 -5.9613 -5.9001 -5.9001 -5.8931 -5.8931 -5.6998 -5.6998 -5.5841 -5.5841 -5.4210 -5.4210 -3.9182 -3.9182 -3.8441 -3.8441 -3.7243 -3.7243 -3.7151 -3.7151 -3.1528 -3.1528 -3.0786 -3.0786 -3.0140 -3.0140 -2.9306 -2.9306 -2.8412 -2.8412 -2.7291 -2.7291 -2.5661 -2.5661 -2.5078 -2.5078 -2.4057 -2.4057 -2.3611 -2.3611 -2.3491 -2.3491 -2.2604 -2.2604 -2.1855 -2.1855 -2.1216 -2.1216 -1.9735 -1.9735 -1.9592 -1.9592 -1.8905 -1.8905 -1.8612 -1.8612 -1.6532 -1.6532 -1.6064 -1.6064 -1.2183 -1.2183 -1.1314 -1.1314 -1.0483 -1.0483 -0.9826 -0.9826 -0.9426 -0.9426 -0.7195 -0.7195 -0.6775 -0.6775 -0.5217 -0.5217 5.8214 5.8214 6.6364 6.6364 7.5457 7.5457 7.9439 7.9439 8.5185 8.5185 8.5754 8.5754 8.8640 8.8640 9.0071 9.0071 9.0612 9.0612 9.1987 9.1987 9.2564 9.2564 9.3754 9.3754 9.3975 9.3975 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5015 0.0000 ( 15850 PWs) bands (ev): -19.8332 -19.8332 -19.5452 -19.5452 -19.3846 -19.3846 -19.0690 -19.0690 -19.0644 -19.0644 -18.7612 -18.7612 -18.4823 -18.4823 -18.1617 -18.1617 -17.9564 -17.9564 -17.9274 -17.9274 -17.8965 -17.8965 -17.8913 -17.8913 -17.8453 -17.8453 -17.8437 -17.8437 -17.8216 -17.8216 -17.8102 -17.8102 -9.7708 -9.7708 -9.2471 -9.2471 -8.6878 -8.6878 -8.2413 -8.2413 -7.9719 -7.9719 -7.3263 -7.3263 -7.0290 -7.0290 -6.2482 -6.2482 -6.1777 -6.1777 -6.1104 -6.1104 -6.0703 -6.0703 -5.9425 -5.9425 -5.9076 -5.9076 -5.6823 -5.6823 -5.4819 -5.4819 -5.3998 -5.3998 -3.8990 -3.8990 -3.8900 -3.8900 -3.7587 -3.7587 -3.6812 -3.6812 -3.2307 -3.2307 -3.1154 -3.1154 -3.0170 -3.0170 -2.8783 -2.8783 -2.8069 -2.8069 -2.6914 -2.6914 -2.6438 -2.6438 -2.5273 -2.5273 -2.4546 -2.4546 -2.3406 -2.3406 -2.2546 -2.2546 -2.2057 -2.2057 -2.1845 -2.1845 -2.0970 -2.0970 -1.9277 -1.9277 -1.9216 -1.9216 -1.8895 -1.8895 -1.8818 -1.8818 -1.6719 -1.6719 -1.5941 -1.5941 -1.5558 -1.5558 -1.4378 -1.4378 -1.0022 -1.0022 -0.8241 -0.8241 -0.7745 -0.7745 -0.7598 -0.7598 -0.5438 -0.5438 -0.4824 -0.4824 6.1049 6.1049 6.5282 6.5282 7.8496 7.8496 8.0511 8.0511 8.4196 8.4196 8.4548 8.4548 8.7777 8.7777 8.8137 8.8137 8.9388 8.9388 9.0934 9.0934 9.2841 9.2841 9.3314 9.3314 9.5030 9.5031 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5015 0.2617 ( 15828 PWs) bands (ev): -19.7720 -19.7720 -19.6181 -19.6181 -19.3929 -19.3929 -19.2271 -19.2271 -18.8969 -18.8969 -18.7077 -18.7077 -18.4406 -18.4406 -18.2479 -18.2479 -17.9501 -17.9501 -17.9356 -17.9356 -17.8908 -17.8908 -17.8895 -17.8895 -17.8431 -17.8431 -17.8393 -17.8393 -17.8243 -17.8243 -17.8205 -17.8205 -9.5958 -9.5958 -9.2285 -9.2285 -8.8993 -8.8993 -8.5534 -8.5534 -7.6934 -7.6934 -7.4233 -7.4233 -6.7345 -6.7345 -6.3818 -6.3818 -6.2129 -6.2129 -6.1277 -6.1277 -5.9701 -5.9701 -5.9077 -5.9077 -5.7778 -5.7778 -5.7040 -5.7040 -5.5768 -5.5768 -5.5153 -5.5153 -3.8655 -3.8655 -3.8474 -3.8474 -3.7316 -3.7316 -3.7036 -3.7036 -3.1515 -3.1515 -3.0433 -3.0433 -3.0075 -3.0075 -2.8995 -2.8995 -2.7981 -2.7981 -2.7271 -2.7271 -2.7095 -2.7095 -2.6842 -2.6842 -2.3784 -2.3784 -2.3718 -2.3718 -2.3120 -2.3120 -2.2923 -2.2923 -2.2130 -2.2130 -2.1786 -2.1786 -1.9980 -1.9980 -1.9832 -1.9832 -1.9276 -1.9276 -1.8953 -1.8953 -1.6684 -1.6684 -1.6203 -1.6203 -1.1758 -1.1758 -1.1683 -1.1683 -0.9092 -0.9092 -0.8254 -0.8254 -0.8139 -0.8139 -0.7993 -0.7993 -0.6315 -0.6315 -0.6067 -0.6067 6.3916 6.3916 6.7433 6.7433 7.1496 7.1496 7.3573 7.3573 8.5878 8.5878 8.6239 8.6239 8.9853 8.9853 9.0024 9.0024 9.0872 9.0872 9.0918 9.0918 9.2629 9.2629 9.4004 9.4008 9.5177 9.5465 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0195-0.0000 ( 15885 PWs) bands (ev): 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-0.9213 -0.7622 -0.7622 -0.6300 -0.6300 -0.3454 -0.3454 5.5096 5.5096 7.3876 7.3876 7.6319 7.6319 7.8304 7.8304 8.1908 8.1908 8.6189 8.6189 8.8875 8.8875 9.0052 9.0052 9.0603 9.0603 9.1366 9.1366 9.1563 9.1563 9.3356 9.3356 9.4223 9.4224 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0195 0.2617 ( 15842 PWs) bands (ev): -19.8575 -19.8575 -19.6711 -19.6711 -19.2622 -19.2622 -19.1015 -19.1015 -18.8826 -18.8826 -18.7172 -18.7172 -18.4795 -18.4795 -18.3271 -18.3271 -17.9503 -17.9503 -17.9376 -17.9376 -17.8974 -17.8974 -17.8961 -17.8961 -17.8639 -17.8639 -17.8329 -17.8329 -17.8193 -17.8193 -17.8150 -17.8150 -9.4333 -9.4333 -9.1719 -9.1719 -8.8767 -8.8767 -8.5850 -8.5850 -7.9367 -7.9367 -7.5628 -7.5628 -6.6776 -6.6776 -6.3217 -6.3217 -6.1951 -6.1951 -6.1077 -6.1077 -5.9613 -5.9613 -5.9001 -5.9001 -5.8931 -5.8931 -5.6998 -5.6998 -5.5841 -5.5841 -5.4210 -5.4210 -3.9182 -3.9182 -3.8441 -3.8441 -3.7243 -3.7243 -3.7151 -3.7151 -3.1528 -3.1528 -3.0786 -3.0786 -3.0140 -3.0140 -2.9306 -2.9306 -2.8412 -2.8412 -2.7291 -2.7291 -2.5661 -2.5661 -2.5078 -2.5078 -2.4057 -2.4057 -2.3611 -2.3611 -2.3491 -2.3491 -2.2604 -2.2604 -2.1855 -2.1855 -2.1216 -2.1216 -1.9735 -1.9735 -1.9592 -1.9592 -1.8905 -1.8905 -1.8612 -1.8612 -1.6532 -1.6532 -1.6064 -1.6064 -1.2183 -1.2183 -1.1314 -1.1314 -1.0483 -1.0483 -0.9826 -0.9826 -0.9426 -0.9426 -0.7195 -0.7195 -0.6775 -0.6775 -0.5217 -0.5217 5.8214 5.8214 6.6364 6.6364 7.5457 7.5457 7.9439 7.9439 8.5185 8.5185 8.5754 8.5754 8.8640 8.8640 9.0071 9.0071 9.0612 9.0612 9.1987 9.1987 9.2564 9.2564 9.3754 9.3754 9.3975 9.3975 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2703-0.0000 ( 15832 PWs) bands (ev): -19.8633 -19.8633 -19.4359 -19.4359 -19.4194 -19.4194 -19.1956 -19.1956 -18.9368 -18.9368 -18.7144 -18.7144 -18.6463 -18.6463 -18.0881 -18.0881 -17.9563 -17.9563 -17.9271 -17.9271 -17.8971 -17.8971 -17.8913 -17.8913 -17.8746 -17.8746 -17.8271 -17.8271 -17.8150 -17.8150 -17.8028 -17.8028 -9.9349 -9.9349 -8.8496 -8.8496 -8.8357 -8.8357 -8.3228 -8.3228 -8.0062 -8.0062 -7.1978 -7.1978 -7.0533 -7.0533 -6.3346 -6.3346 -6.2755 -6.2755 -6.0958 -6.0958 -6.0711 -6.0711 -5.8718 -5.8718 -5.8458 -5.8458 -5.7129 -5.7129 -5.5179 -5.5179 -5.3562 -5.3562 -3.9009 -3.9009 -3.8871 -3.8871 -3.7671 -3.7671 -3.6892 -3.6892 -3.1731 -3.1731 -3.1346 -3.1346 -3.1238 -3.1238 -2.8844 -2.8844 -2.8499 -2.8499 -2.6999 -2.6999 -2.6617 -2.6617 -2.4303 -2.4303 -2.3671 -2.3671 -2.3618 -2.3618 -2.3413 -2.3413 -2.2832 -2.2832 -2.1282 -2.1282 -2.0526 -2.0526 -2.0296 -2.0296 -1.9561 -1.9561 -1.8208 -1.8208 -1.7984 -1.7984 -1.7848 -1.7848 -1.6489 -1.6489 -1.4391 -1.4391 -1.1838 -1.1838 -1.1315 -1.1315 -0.8545 -0.8545 -0.8152 -0.8152 -0.7223 -0.7223 -0.7081 -0.7081 -0.2975 -0.2975 5.8248 5.8248 7.4348 7.4348 7.5319 7.5319 7.7502 7.7502 8.0263 8.0263 8.3720 8.3720 8.7822 8.7822 8.8814 8.8814 8.9921 8.9921 9.0057 9.0057 9.0973 9.0973 9.2526 9.2526 9.4282 9.4283 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2703 0.2617 ( 15837 PWs) bands (ev): -19.7981 -19.7981 -19.6265 -19.6265 -19.2920 -19.2920 -19.2201 -19.2201 -18.9086 -18.9086 -18.8285 -18.8285 -18.4377 -18.4377 -18.1915 -18.1915 -17.9504 -17.9504 -17.9363 -17.9363 -17.8929 -17.8929 -17.8886 -17.8886 -17.8601 -17.8601 -17.8361 -17.8361 -17.8155 -17.8155 -17.8111 -17.8111 -9.7329 -9.7329 -9.2583 -9.2583 -8.6522 -8.6522 -8.4901 -8.4901 -7.7830 -7.7830 -7.4880 -7.4880 -6.6749 -6.6749 -6.4151 -6.4151 -6.2165 -6.2165 -6.1875 -6.1875 -5.9494 -5.9494 -5.9225 -5.9225 -5.7776 -5.7776 -5.6669 -5.6669 -5.6083 -5.6083 -5.4663 -5.4663 -3.8684 -3.8684 -3.8477 -3.8477 -3.7402 -3.7402 -3.7123 -3.7123 -3.1726 -3.1726 -3.1421 -3.1421 -2.9740 -2.9740 -2.8459 -2.8459 -2.8206 -2.8206 -2.7014 -2.7014 -2.6986 -2.6986 -2.6376 -2.6376 -2.4282 -2.4282 -2.3789 -2.3789 -2.3509 -2.3509 -2.2652 -2.2652 -2.2158 -2.2158 -2.1770 -2.1770 -2.0249 -2.0249 -1.9826 -1.9826 -1.9702 -1.9702 -1.9276 -1.9276 -1.6245 -1.6245 -1.5884 -1.5884 -1.1570 -1.1570 -1.0608 -1.0608 -0.9738 -0.9738 -0.8500 -0.8500 -0.8450 -0.8450 -0.7489 -0.7489 -0.6976 -0.6976 -0.4931 -0.4931 6.1209 6.1209 6.8834 6.8834 7.5716 7.5716 7.6955 7.6955 7.9848 7.9848 8.2041 8.2041 8.7835 8.7835 8.9359 8.9359 9.0803 9.0803 9.1196 9.1196 9.2714 9.2714 9.3818 9.3818 9.5286 9.5286 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4820 0.0000 ( 15844 PWs) bands (ev): -19.7626 -19.7626 -19.5448 -19.5448 -19.3050 -19.3050 -19.2753 -19.2753 -19.0638 -19.0638 -18.7434 -18.7434 -18.6243 -18.6243 -17.9701 -17.9701 -17.9581 -17.9581 -17.9244 -17.9244 -17.8992 -17.8992 -17.8856 -17.8856 -17.8504 -17.8504 -17.8364 -17.8364 -17.8273 -17.8273 -17.8029 -17.8029 -10.1078 -10.1078 -9.0234 -9.0234 -8.7591 -8.7591 -7.9553 -7.9553 -7.7509 -7.7509 -7.5089 -7.5089 -6.9745 -6.9745 -6.4643 -6.4643 -6.3157 -6.3157 -6.1371 -6.1371 -6.0256 -6.0256 -5.8922 -5.8922 -5.7752 -5.7752 -5.7251 -5.7251 -5.4577 -5.4577 -5.3892 -5.3892 -3.9398 -3.9398 -3.8320 -3.8320 -3.7822 -3.7822 -3.6616 -3.6616 -3.1942 -3.1942 -3.1404 -3.1404 -3.1076 -3.1076 -2.9653 -2.9653 -2.8650 -2.8650 -2.7646 -2.7646 -2.5363 -2.5363 -2.4771 -2.4771 -2.4183 -2.4183 -2.3596 -2.3596 -2.3201 -2.3201 -2.2750 -2.2750 -2.1235 -2.1235 -2.0663 -2.0663 -2.0321 -2.0321 -1.9004 -1.9004 -1.8823 -1.8823 -1.7974 -1.7974 -1.7445 -1.7445 -1.6851 -1.6851 -1.5702 -1.5702 -1.2452 -1.2452 -1.2246 -1.2246 -0.7958 -0.7958 -0.6620 -0.6620 -0.6262 -0.6262 -0.5898 -0.5898 -0.3800 -0.3800 6.3503 6.3503 6.7410 6.7410 7.8565 7.8565 8.0349 8.0349 8.2090 8.2090 8.2945 8.2945 8.4936 8.4936 8.5717 8.5717 8.8452 8.8452 8.8694 8.8694 8.9681 8.9681 9.2526 9.2526 9.3211 9.3211 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4820 0.2617 ( 15838 PWs) bands (ev): -19.7087 -19.7087 -19.5822 -19.5822 -19.3860 -19.3860 -19.2450 -19.2450 -19.0407 -19.0407 -18.8669 -18.8669 -18.3757 -18.3757 -18.0876 -18.0876 -17.9512 -17.9512 -17.9347 -17.9347 -17.8927 -17.8927 -17.8838 -17.8838 -17.8444 -17.8444 -17.8359 -17.8359 -17.8267 -17.8267 -17.8148 -17.8148 -9.8998 -9.8998 -9.3971 -9.3971 -8.5945 -8.5945 -8.2433 -8.2433 -7.5939 -7.5939 -7.4031 -7.4031 -6.8328 -6.8328 -6.5664 -6.5664 -6.2534 -6.2534 -6.1715 -6.1715 -5.9544 -5.9544 -5.8498 -5.8498 -5.7908 -5.7908 -5.6643 -5.6643 -5.5688 -5.5688 -5.4846 -5.4846 -3.8818 -3.8818 -3.8245 -3.8245 -3.7531 -3.7531 -3.6926 -3.6926 -3.1634 -3.1634 -3.0974 -3.0974 -3.0381 -3.0381 -2.9726 -2.9726 -2.9103 -2.9103 -2.7474 -2.7474 -2.5960 -2.5960 -2.5842 -2.5842 -2.4440 -2.4440 -2.4095 -2.4095 -2.2826 -2.2826 -2.2646 -2.2646 -2.1912 -2.1912 -2.1569 -2.1569 -2.0443 -2.0443 -2.0154 -2.0154 -1.9821 -1.9821 -1.9393 -1.9393 -1.6647 -1.6647 -1.6418 -1.6418 -1.1810 -1.1810 -1.0595 -1.0595 -1.0167 -1.0167 -0.8491 -0.8491 -0.7293 -0.7293 -0.6651 -0.6651 -0.6074 -0.6074 -0.5548 -0.5548 6.6136 6.6136 6.9538 6.9538 7.3198 7.3198 7.5289 7.5289 8.0618 8.0618 8.3632 8.3632 8.4526 8.4526 8.7036 8.7036 8.9385 8.9385 9.1163 9.1163 9.1849 9.1849 9.2173 9.2173 9.4958 9.4958 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2312-0.0000 ( 15879 PWs) bands (ev): -19.8686 -19.8686 -19.4245 -19.4245 -19.3892 -19.3892 -19.2520 -19.2520 -18.8896 -18.8896 -18.7111 -18.7111 -18.6960 -18.6960 -18.0305 -18.0305 -17.9580 -17.9580 -17.9257 -17.9257 -17.9014 -17.9014 -17.8944 -17.8944 -17.8857 -17.8857 -17.8326 -17.8326 -17.8210 -17.8210 -17.8113 -17.8113 -9.9165 -9.9165 -8.9691 -8.9691 -8.8711 -8.8711 -8.1316 -8.1316 -7.8136 -7.8136 -7.2993 -7.2993 -7.2949 -7.2949 -6.2785 -6.2785 -6.2643 -6.2643 -6.0829 -6.0829 -6.0511 -6.0511 -6.0089 -6.0089 -5.8230 -5.8230 -5.6133 -5.6133 -5.5574 -5.5574 -5.3247 -5.3247 -3.9890 -3.9890 -3.8173 -3.8173 -3.7549 -3.7549 -3.6915 -3.6915 -3.2065 -3.2065 -3.1907 -3.1907 -3.1106 -3.1106 -2.8712 -2.8712 -2.8469 -2.8469 -2.7554 -2.7554 -2.4733 -2.4733 -2.4528 -2.4528 -2.3827 -2.3827 -2.3352 -2.3352 -2.2859 -2.2859 -2.2523 -2.2523 -2.1049 -2.1049 -2.0552 -2.0552 -1.9141 -1.9141 -1.8204 -1.8204 -1.7799 -1.7799 -1.7687 -1.7687 -1.7479 -1.7479 -1.7191 -1.7191 -1.5491 -1.5491 -1.4520 -1.4520 -1.3750 -1.3750 -0.8218 -0.8218 -0.7694 -0.7694 -0.6175 -0.6175 -0.5684 -0.5684 -0.4556 -0.4556 5.7378 5.7378 7.5321 7.5321 7.7534 7.7534 7.8781 7.8781 8.0677 8.0677 8.2198 8.2198 8.7765 8.7765 8.9277 8.9277 9.0029 9.0029 9.0201 9.0201 9.1044 9.1044 9.2761 9.2761 9.2855 9.2855 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 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-17.8231 -9.7300 -9.7300 -9.2573 -9.2573 -8.7838 -8.7838 -8.2902 -8.2902 -7.8061 -7.8061 -7.4422 -7.4422 -6.8583 -6.8583 -6.4399 -6.4399 -6.2136 -6.2136 -6.1108 -6.1108 -5.9521 -5.9521 -5.9082 -5.9082 -5.8285 -5.8285 -5.6724 -5.6724 -5.5897 -5.5897 -5.4238 -5.4238 -3.9240 -3.9240 -3.8325 -3.8325 -3.7311 -3.7311 -3.7043 -3.7043 -3.1220 -3.1220 -3.0670 -3.0670 -3.0639 -3.0639 -2.9328 -2.9328 -2.8970 -2.8970 -2.8685 -2.8685 -2.5030 -2.5030 -2.4543 -2.4543 -2.4399 -2.4399 -2.4232 -2.4232 -2.2839 -2.2839 -2.2240 -2.2240 -2.2032 -2.2032 -2.0450 -2.0450 -2.0191 -2.0191 -1.9673 -1.9673 -1.9024 -1.9024 -1.8696 -1.8696 -1.7112 -1.7112 -1.6900 -1.6900 -1.1894 -1.1894 -1.1483 -1.1483 -1.1103 -1.1103 -0.9469 -0.9469 -0.7538 -0.7538 -0.7060 -0.7060 -0.6381 -0.6381 -0.5599 -0.5599 6.0319 6.0319 6.8227 6.8227 7.6621 7.6621 7.9720 7.9720 8.0679 8.0679 8.5856 8.5856 8.6913 8.6913 8.7924 8.7924 9.0500 9.0500 9.1118 9.1118 9.1761 9.1761 9.2577 9.2577 9.4319 9.4320 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0391 0.0000 ( 15850 PWs) bands (ev): -19.8332 -19.8332 -19.5452 -19.5452 -19.3846 -19.3846 -19.0690 -19.0690 -19.0644 -19.0644 -18.7612 -18.7612 -18.4823 -18.4823 -18.1617 -18.1617 -17.9564 -17.9564 -17.9274 -17.9274 -17.8965 -17.8965 -17.8913 -17.8913 -17.8453 -17.8453 -17.8437 -17.8437 -17.8216 -17.8216 -17.8102 -17.8102 -9.7708 -9.7708 -9.2471 -9.2471 -8.6878 -8.6878 -8.2413 -8.2413 -7.9719 -7.9719 -7.3263 -7.3263 -7.0290 -7.0290 -6.2482 -6.2482 -6.1777 -6.1777 -6.1104 -6.1104 -6.0703 -6.0703 -5.9425 -5.9425 -5.9076 -5.9076 -5.6823 -5.6823 -5.4819 -5.4819 -5.3998 -5.3998 -3.8990 -3.8990 -3.8900 -3.8900 -3.7587 -3.7587 -3.6812 -3.6812 -3.2307 -3.2307 -3.1154 -3.1154 -3.0170 -3.0170 -2.8783 -2.8783 -2.8069 -2.8069 -2.6914 -2.6914 -2.6438 -2.6438 -2.5273 -2.5273 -2.4546 -2.4546 -2.3406 -2.3406 -2.2546 -2.2546 -2.2057 -2.2057 -2.1845 -2.1845 -2.0970 -2.0970 -1.9277 -1.9277 -1.9216 -1.9216 -1.8895 -1.8895 -1.8818 -1.8818 -1.6719 -1.6719 -1.5941 -1.5941 -1.5558 -1.5558 -1.4378 -1.4378 -1.0022 -1.0022 -0.8241 -0.8241 -0.7745 -0.7745 -0.7598 -0.7598 -0.5438 -0.5438 -0.4824 -0.4824 6.1049 6.1049 6.5282 6.5282 7.8496 7.8496 8.0511 8.0511 8.4196 8.4196 8.4548 8.4548 8.7777 8.7777 8.8137 8.8137 8.9388 8.9388 9.0934 9.0934 9.2840 9.2841 9.3314 9.3314 9.5029 9.5030 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 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-5.7040 -5.7040 -5.5768 -5.5768 -5.5153 -5.5153 -3.8655 -3.8655 -3.8474 -3.8474 -3.7316 -3.7316 -3.7036 -3.7036 -3.1515 -3.1515 -3.0433 -3.0433 -3.0075 -3.0075 -2.8995 -2.8995 -2.7981 -2.7981 -2.7271 -2.7271 -2.7095 -2.7095 -2.6842 -2.6842 -2.3784 -2.3784 -2.3718 -2.3718 -2.3120 -2.3120 -2.2923 -2.2923 -2.2130 -2.2130 -2.1786 -2.1786 -1.9980 -1.9980 -1.9832 -1.9832 -1.9276 -1.9276 -1.8953 -1.8953 -1.6684 -1.6684 -1.6203 -1.6203 -1.1758 -1.1758 -1.1683 -1.1683 -0.9092 -0.9092 -0.8254 -0.8254 -0.8139 -0.8139 -0.7993 -0.7993 -0.6315 -0.6315 -0.6067 -0.6067 6.3916 6.3916 6.7433 6.7433 7.1496 7.1496 7.3573 7.3573 8.5878 8.5878 8.6239 8.6239 8.9853 8.9853 9.0024 9.0024 9.0872 9.0872 9.0918 9.0918 9.2629 9.2629 9.4004 9.4004 9.5185 9.5193 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2117 0.0000 ( 15844 PWs) bands (ev): -19.7626 -19.7626 -19.5448 -19.5448 -19.3050 -19.3050 -19.2753 -19.2753 -19.0638 -19.0638 -18.7434 -18.7434 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8.0349 8.2090 8.2090 8.2945 8.2945 8.4936 8.4936 8.5717 8.5717 8.8452 8.8452 8.8694 8.8694 8.9681 8.9681 9.2526 9.2526 9.3211 9.3211 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2117 0.2617 ( 15838 PWs) bands (ev): -19.7087 -19.7087 -19.5822 -19.5822 -19.3860 -19.3860 -19.2450 -19.2450 -19.0407 -19.0407 -18.8669 -18.8669 -18.3757 -18.3757 -18.0876 -18.0876 -17.9512 -17.9512 -17.9347 -17.9347 -17.8927 -17.8927 -17.8838 -17.8838 -17.8444 -17.8444 -17.8359 -17.8359 -17.8267 -17.8267 -17.8148 -17.8148 -9.8998 -9.8998 -9.3971 -9.3971 -8.5945 -8.5945 -8.2433 -8.2433 -7.5939 -7.5939 -7.4031 -7.4031 -6.8328 -6.8328 -6.5664 -6.5664 -6.2534 -6.2534 -6.1715 -6.1715 -5.9544 -5.9544 -5.8498 -5.8498 -5.7908 -5.7908 -5.6643 -5.6643 -5.5688 -5.5688 -5.4846 -5.4846 -3.8818 -3.8818 -3.8245 -3.8245 -3.7531 -3.7531 -3.6926 -3.6926 -3.1634 -3.1634 -3.0974 -3.0974 -3.0381 -3.0381 -2.9726 -2.9726 -2.9103 -2.9103 -2.7474 -2.7474 -2.5960 -2.5960 -2.5842 -2.5842 -2.4440 -2.4440 -2.4095 -2.4095 -2.2826 -2.2826 -2.2646 -2.2646 -2.1912 -2.1912 -2.1569 -2.1569 -2.0443 -2.0443 -2.0154 -2.0154 -1.9821 -1.9821 -1.9393 -1.9393 -1.6647 -1.6647 -1.6418 -1.6418 -1.1810 -1.1810 -1.0595 -1.0595 -1.0167 -1.0167 -0.8491 -0.8491 -0.7293 -0.7293 -0.6651 -0.6651 -0.6074 -0.6074 -0.5548 -0.5548 6.6136 6.6136 6.9538 6.9538 7.3198 7.3198 7.5289 7.5289 8.0618 8.0618 8.3632 8.3632 8.4526 8.4526 8.7036 8.7036 8.9385 8.9385 9.1163 9.1163 9.1849 9.1849 9.2173 9.2173 9.4958 9.4958 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5406 0.0000 ( 15846 PWs) bands (ev): -19.5802 -19.5802 -19.5670 -19.5670 -19.5174 -19.5174 -19.0921 -19.0921 -19.0856 -19.0856 -19.0367 -19.0367 -18.5416 -18.5416 -17.9593 -17.9593 -17.9232 -17.9232 -17.8988 -17.8988 -17.8830 -17.8830 -17.8723 -17.8723 -17.8537 -17.8537 -17.8311 -17.8311 -17.8141 -17.8141 -17.7970 -17.7970 -10.3005 -10.3005 -9.2061 -9.2061 -8.2054 -8.2054 -8.0743 -8.0743 -7.7601 -7.7601 -7.1982 -7.1982 -7.0798 -7.0798 -6.7135 -6.7135 -6.3697 -6.3697 -6.2192 -6.2192 -5.9441 -5.9441 -5.9119 -5.9119 -5.7208 -5.7208 -5.6852 -5.6852 -5.4813 -5.4813 -5.3592 -5.3592 -3.9325 -3.9325 -3.8489 -3.8489 -3.7810 -3.7810 -3.6402 -3.6402 -3.2268 -3.2268 -3.1696 -3.1696 -3.0910 -3.0910 -3.0329 -3.0329 -2.9600 -2.9600 -2.6953 -2.6953 -2.5488 -2.5488 -2.5184 -2.5184 -2.4024 -2.4024 -2.3408 -2.3408 -2.3143 -2.3143 -2.2844 -2.2844 -2.1551 -2.1551 -2.1079 -2.1079 -2.1030 -2.1030 -1.9008 -1.9008 -1.8235 -1.8235 -1.7616 -1.7616 -1.7244 -1.7244 -1.6262 -1.6262 -1.5472 -1.5472 -1.5309 -1.5309 -1.1185 -1.1185 -0.7724 -0.7724 -0.6242 -0.6242 -0.5616 -0.5616 -0.5345 -0.5345 -0.3047 -0.3047 6.9013 6.9013 7.1159 7.1159 7.3624 7.3624 7.4289 7.4289 8.0481 8.0481 8.3453 8.3453 8.5260 8.5260 8.5373 8.5373 8.7309 8.7309 8.7684 8.7684 9.0857 9.0857 9.1063 9.1063 9.1510 9.1510 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5406 0.2617 ( 15846 PWs) bands (ev): -19.5758 -19.5758 -19.5692 -19.5692 -19.4387 -19.4387 -19.2249 -19.2249 -19.0925 -19.0925 -19.0892 -19.0892 -18.3048 -18.3048 -17.9937 -17.9937 -17.9519 -17.9519 -17.9343 -17.9343 -17.8920 -17.8920 -17.8794 -17.8794 -17.8450 -17.8450 -17.8343 -17.8343 -17.8165 -17.8165 -17.8152 -17.8152 -10.0794 -10.0794 -9.5562 -9.5562 -8.2059 -8.2059 -8.1476 -8.1476 -7.5220 -7.5220 -7.2097 -7.2097 -7.0265 -7.0265 -6.7852 -6.7852 -6.2962 -6.2962 -6.2073 -6.2073 -5.9312 -5.9312 -5.8181 -5.8181 -5.8006 -5.8006 -5.6068 -5.6068 -5.5965 -5.5965 -5.4455 -5.4455 -3.8807 -3.8807 -3.8156 -3.8156 -3.7768 -3.7768 -3.6823 -3.6823 -3.1937 -3.1937 -3.1447 -3.1447 -3.1216 -3.1216 -2.9885 -2.9885 -2.9259 -2.9259 -2.6617 -2.6617 -2.5970 -2.5970 -2.5766 -2.5766 -2.4731 -2.4731 -2.4669 -2.4669 -2.2444 -2.2444 -2.2145 -2.2145 -2.1964 -2.1964 -2.1672 -2.1672 -2.0530 -2.0530 -2.0357 -2.0357 -2.0272 -2.0272 -1.9966 -1.9966 -1.6902 -1.6902 -1.6338 -1.6338 -1.1595 -1.1595 -1.1349 -1.1349 -0.9307 -0.9307 -0.8380 -0.8380 -0.7307 -0.7307 -0.5583 -0.5583 -0.5520 -0.5520 -0.5142 -0.5142 7.1011 7.1011 7.3225 7.3225 7.5071 7.5071 7.6410 7.6410 7.6882 7.6882 7.9110 7.9110 7.9229 7.9229 8.2400 8.2400 8.8738 8.8738 8.9733 8.9733 9.0590 9.0590 9.1675 9.1675 9.5927 9.5948 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.2137 ev ! total energy = -612.45617624 Ry Harris-Foulkes estimate = -612.45617624 Ry estimated scf accuracy < 6.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -588.20579012 Ry hartree contribution = 349.15089337 Ry xc contribution = -172.74248524 Ry ewald contribution = -200.65879425 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file SiO2.save init_run : 15.08s CPU 9.95s WALL ( 1 calls) electrons : 950.86s CPU 686.40s WALL ( 1 calls) Called by init_run: wfcinit : 13.29s CPU 8.81s WALL ( 1 calls) potinit : 0.26s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 739.80s CPU 574.26s WALL ( 24 calls) sum_band : 193.99s CPU 101.95s WALL ( 24 calls) v_of_rho : 0.63s CPU 0.34s WALL ( 25 calls) v_h : 0.05s CPU 0.03s WALL ( 25 calls) v_xc : 0.58s CPU 0.31s WALL ( 25 calls) newd : 15.63s CPU 9.35s WALL ( 25 calls) mix_rho : 0.65s CPU 0.34s WALL ( 24 calls) Called by c_bands: init_us_2 : 4.53s CPU 2.34s WALL ( 980 calls) cegterg : 691.50s CPU 549.11s WALL ( 480 calls) Called by sum_band: sum_band:bec : 18.89s CPU 9.58s WALL ( 480 calls) addusdens : 7.85s CPU 5.21s WALL ( 24 calls) Called by *egterg: h_psi : 459.47s CPU 321.88s WALL ( 2315 calls) s_psi : 45.78s CPU 43.13s WALL ( 2315 calls) g_psi : 0.76s CPU 0.78s WALL ( 1815 calls) cdiaghg : 98.34s CPU 99.68s WALL ( 2295 calls) cegterg:over : 30.20s CPU 30.09s WALL ( 1815 calls) cegterg:upda : 25.42s CPU 25.61s WALL ( 1815 calls) cegterg:last : 10.10s CPU 10.09s WALL ( 500 calls) cdiaghg:chol : 6.06s CPU 6.36s WALL ( 2295 calls) cdiaghg:inve : 4.72s CPU 4.83s WALL ( 2295 calls) cdiaghg:para : 8.94s CPU 9.02s WALL ( 4590 calls) Called by h_psi: h_psi:vloc : 355.46s CPU 235.21s WALL ( 2315 calls) h_psi:vnl : 101.35s CPU 84.47s WALL ( 2315 calls) add_vuspsi : 47.95s CPU 40.91s WALL ( 2315 calls) General routines calbec : 90.94s CPU 62.69s WALL ( 2795 calls) fft : 1.92s CPU 1.01s WALL ( 759 calls) ffts : 0.36s CPU 0.18s WALL ( 196 calls) fftw : 448.00s CPU 278.91s WALL ( 985808 calls) interpolate : 0.72s CPU 0.36s WALL ( 196 calls) Parallel routines fft_scatter : 135.98s CPU 95.86s WALL ( 986763 calls) PWSCF : 16m14.68s CPU 11m55.60s WALL This run was terminated on: 1:35:32 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=