Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:23:39 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 120 70 19 5942 2617 389 Max 122 71 20 5945 2633 392 Sum 4357 2537 717 213981 94505 14081 bravais-lattice index = 14 lattice parameter (alat) = 12.9861 a.u. unit-cell volume = 2172.3002 (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)= 12.986084 celldm(2)= 1.000000 celldm(3)= 0.991940 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.991940 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.008126 ) 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. (no inversion) found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_4 (-4) there are 8 classes and 4 irreducible representations the character table: E -E S4^3 -S4^3 C2 -C2 S4 -S4 G_5 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_6 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_8 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 imaginary part E -E S4^3 -S4^3 C2 -C2 S4 -S4 G_5 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 G_6 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_7 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 G_8 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E S4^3 4 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -4 inv. 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E S4 3 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -3 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 18 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 0.2520315), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5040629), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2520315), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5040629), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2520315), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5040629), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2520315), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5040629), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2520315), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5040629), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2520315), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5040629), 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 = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 213981 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 94505 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.58 Mb ( 672, 154) NL pseudopotentials 2.54 Mb ( 336, 496) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.05 Mb ( 5943) G-vector shells 0.02 Mb ( 2766) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.32 Mb ( 672, 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 9.7 secs per-process dynamical memory: 4.1 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 34.8 secs total energy = -609.64735876 Ry Harris-Foulkes estimate = -614.10137244 Ry estimated scf accuracy < 6.31563064 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 3.2 total cpu time spent up to now is 58.3 secs total energy = -611.38283832 Ry Harris-Foulkes estimate = -613.76635667 Ry estimated scf accuracy < 4.74416616 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-03, avg # of iterations = 1.1 total cpu time spent up to now is 72.4 secs total energy = -611.35121218 Ry Harris-Foulkes estimate = -611.77546211 Ry estimated scf accuracy < 0.64224008 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-04, avg # of iterations = 5.2 total cpu time spent up to now is 103.4 secs total energy = -612.37290777 Ry Harris-Foulkes estimate = -612.87038816 Ry estimated scf accuracy < 1.69631680 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 117.3 secs total energy = -612.12558834 Ry Harris-Foulkes estimate = -612.41049126 Ry estimated scf accuracy < 0.75028805 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-04, avg # of iterations = 3.0 total cpu time spent up to now is 137.6 secs total energy = -612.34249570 Ry Harris-Foulkes estimate = -612.34202372 Ry estimated scf accuracy < 0.00107658 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 8.41E-07, avg # of iterations = 16.1 total cpu time spent up to now is 178.1 secs total energy = -612.34726923 Ry Harris-Foulkes estimate = -612.34807384 Ry estimated scf accuracy < 0.00420968 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.41E-07, avg # of iterations = 7.7 total cpu time spent up to now is 197.3 secs total energy = -612.34722743 Ry Harris-Foulkes estimate = -612.34731809 Ry estimated scf accuracy < 0.00250196 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 8.41E-07, avg # of iterations = 3.0 total cpu time spent up to now is 213.1 secs total energy = -612.34648736 Ry Harris-Foulkes estimate = -612.34730723 Ry estimated scf accuracy < 0.00202539 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-07, avg # of iterations = 4.6 total cpu time spent up to now is 233.7 secs total energy = -612.34676736 Ry Harris-Foulkes estimate = -612.34676364 Ry estimated scf accuracy < 0.00012195 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-08, avg # of iterations = 3.9 total cpu time spent up to now is 253.1 secs total energy = -612.34677339 Ry Harris-Foulkes estimate = -612.34681588 Ry estimated scf accuracy < 0.00006491 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-08, avg # of iterations = 3.1 total cpu time spent up to now is 276.2 secs total energy = -612.34679773 Ry Harris-Foulkes estimate = -612.34681088 Ry estimated scf accuracy < 0.00003733 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 290.2 secs total energy = -612.34679211 Ry Harris-Foulkes estimate = -612.34679884 Ry estimated scf accuracy < 0.00001347 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 311.5 secs total energy = -612.34679841 Ry Harris-Foulkes estimate = -612.34679826 Ry estimated scf accuracy < 0.00000127 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-10, avg # of iterations = 2.2 total cpu time spent up to now is 326.6 secs total energy = -612.34679844 Ry Harris-Foulkes estimate = -612.34679849 Ry estimated scf accuracy < 0.00000160 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-10, avg # of iterations = 1.0 total cpu time spent up to now is 340.5 secs total energy = -612.34679797 Ry Harris-Foulkes estimate = -612.34679846 Ry estimated scf accuracy < 0.00000146 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-10, avg # of iterations = 1.1 total cpu time spent up to now is 354.5 secs total energy = -612.34679808 Ry Harris-Foulkes estimate = -612.34679803 Ry estimated scf accuracy < 0.00000051 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 1.0 total cpu time spent up to now is 368.4 secs total energy = -612.34679806 Ry Harris-Foulkes estimate = -612.34679809 Ry estimated scf accuracy < 0.00000062 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 1.0 total cpu time spent up to now is 382.2 secs total energy = -612.34679785 Ry Harris-Foulkes estimate = -612.34679806 Ry estimated scf accuracy < 0.00000051 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-10, avg # of iterations = 3.0 total cpu time spent up to now is 399.1 secs total energy = -612.34679792 Ry Harris-Foulkes estimate = -612.34679793 Ry estimated scf accuracy < 0.00000004 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-11, avg # of iterations = 4.0 total cpu time spent up to now is 423.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11781 PWs) bands (ev): -17.6228 -17.6228 -16.9713 -16.9713 -16.7553 -16.7553 -16.5147 -16.5147 -16.5133 -16.5133 -15.9855 -15.9855 -15.9815 -15.9815 -15.8252 -15.8252 -15.6293 -15.6293 -15.4883 -15.4883 -15.4447 -15.4447 -15.4408 -15.4408 -15.3706 -15.3706 -15.3451 -15.3451 -15.2946 -15.2946 -15.2635 -15.2635 -6.3413 -6.3413 -6.2626 -6.2626 -6.2612 -6.2612 -5.1862 -5.1862 -5.1848 -5.1848 -4.8160 -4.8160 -4.7045 -4.7045 -3.6025 -3.6025 -3.5393 -3.5393 -3.5385 -3.5385 -3.2438 -3.2438 -3.0860 -3.0860 -2.8419 -2.8419 -2.8362 -2.8362 -2.5630 -2.5630 -2.5607 -2.5607 -1.9526 -1.9526 -1.8985 -1.8985 -1.4122 -1.4122 -1.2373 -1.2373 -1.0952 -1.0952 -0.7751 -0.7751 -0.7673 -0.7673 -0.6813 -0.6813 -0.3229 -0.3229 -0.3188 -0.3188 -0.1655 -0.1655 -0.1627 -0.1627 -0.1304 -0.1304 -0.1093 -0.1093 0.3726 0.3726 0.4872 0.4872 0.4945 0.4945 0.6920 0.6920 0.7207 0.7207 0.7261 0.7261 0.9099 0.9099 1.0167 1.0167 1.0175 1.0175 1.0531 1.0531 1.2273 1.2273 1.2715 1.2715 1.4125 1.4125 1.4136 1.4136 1.5752 1.5752 1.6755 1.6755 1.6800 1.6800 2.0646 2.0646 7.7247 7.7247 10.4156 10.4156 10.5436 10.5436 10.7289 10.7289 11.0529 11.0529 11.0585 11.0585 11.1826 11.1826 11.2838 11.2838 11.5015 11.5015 11.5079 11.5079 12.0258 12.0258 12.1804 12.1806 12.2313 12.2314 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 0.2520 ( 11800 PWs) bands (ev): -17.5603 -17.5603 -17.1514 -17.1514 -16.5745 -16.5745 -16.4941 -16.4941 -16.4930 -16.4930 -16.0303 -16.0303 -16.0275 -16.0275 -16.0045 -16.0045 -15.5876 -15.5876 -15.5029 -15.5029 -15.4180 -15.4180 -15.4156 -15.4156 -15.3764 -15.3764 -15.3181 -15.3181 -15.2434 -15.2434 -15.2397 -15.2397 -6.3035 -6.3035 -6.3026 -6.3026 -6.2333 -6.2333 -5.3793 -5.3793 -5.1132 -5.1132 -5.1121 -5.1121 -4.2062 -4.2062 -3.5976 -3.5976 -3.5740 -3.5740 -3.5736 -3.5736 -3.3019 -3.3019 -3.1335 -3.1335 -2.8224 -2.8224 -2.8180 -2.8180 -2.5715 -2.5715 -2.5694 -2.5694 -1.9167 -1.9167 -1.7417 -1.7417 -1.5240 -1.5240 -1.0901 -1.0901 -0.9373 -0.9373 -0.8940 -0.8940 -0.7712 -0.7712 -0.7647 -0.7647 -0.3583 -0.3583 -0.3528 -0.3528 -0.2373 -0.2373 -0.1596 -0.1596 -0.1583 -0.1583 0.0772 0.0772 0.3221 0.3221 0.3672 0.3672 0.5116 0.5116 0.5158 0.5158 0.6242 0.6242 0.7010 0.7010 0.7049 0.7049 0.9587 0.9587 0.9599 0.9599 1.1137 1.1137 1.3909 1.3909 1.4581 1.4581 1.4696 1.4696 1.4718 1.4718 1.6058 1.6058 1.6950 1.6950 1.6981 1.6981 2.0644 2.0644 8.0638 8.0638 9.8760 9.8760 10.6242 10.6242 10.8311 10.8311 11.0140 11.0140 11.0750 11.0750 11.0811 11.0811 11.4358 11.4358 11.4429 11.4429 11.5212 11.5212 11.7889 11.7889 12.0812 12.0813 12.2701 12.2724 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 0.0000-0.5041 ( 11852 PWs) bands (ev): -17.3880 -17.3880 -17.3880 -17.3880 -16.4697 -16.4697 -16.4697 -16.4697 -16.2982 -16.2982 -16.2982 -16.2982 -16.0750 -16.0750 -16.0750 -16.0750 -15.5433 -15.5433 -15.5433 -15.5433 -15.3935 -15.3935 -15.3934 -15.3934 -15.3457 -15.3457 -15.3457 -15.3457 -15.2007 -15.2007 -15.2007 -15.2007 -6.3404 -6.3404 -6.3404 -6.3404 -5.9044 -5.9044 -5.9044 -5.9044 -5.0413 -5.0413 -5.0413 -5.0413 -3.8012 -3.8012 -3.8012 -3.8012 -3.6110 -3.6110 -3.6110 -3.6110 -3.2451 -3.2451 -3.2450 -3.2450 -2.7998 -2.7998 -2.7998 -2.7998 -2.5810 -2.5810 -2.5810 -2.5810 -1.7926 -1.7926 -1.7926 -1.7926 -1.3194 -1.3194 -1.3194 -1.3194 -0.7603 -0.7603 -0.7603 -0.7603 -0.7539 -0.7539 -0.7539 -0.7539 -0.4110 -0.4110 -0.4110 -0.4110 -0.2458 -0.2458 -0.2458 -0.2458 -0.1422 -0.1422 -0.1422 -0.1422 0.2770 0.2770 0.2771 0.2771 0.5905 0.5905 0.5905 0.5905 0.6110 0.6110 0.6110 0.6110 0.7618 0.7618 0.7618 0.7618 0.9307 0.9307 0.9307 0.9307 1.5031 1.5031 1.5031 1.5031 1.5210 1.5210 1.5210 1.5210 1.7101 1.7101 1.7101 1.7101 1.9309 1.9309 1.9309 1.9309 8.9013 8.9013 8.9014 8.9014 10.7592 10.7592 10.7595 10.7595 11.1799 11.1799 11.1799 11.1799 11.2739 11.2739 11.2739 11.2739 11.2840 11.2840 11.2840 11.2840 11.8063 11.8063 11.8063 11.8063 12.4007 12.4008 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 0.2500-0.0000 ( 11820 PWs) bands (ev): -17.5468 -17.5467 -17.0495 -17.0485 -16.8368 -16.8356 -16.5240 -16.5232 -16.3889 -16.3883 -16.2112 -16.2104 -15.9497 -15.9495 -15.7659 -15.7659 -15.5462 -15.5415 -15.4696 -15.4682 -15.4482 -15.4457 -15.4269 -15.4256 -15.3607 -15.3592 -15.3483 -15.3467 -15.2866 -15.2858 -15.2828 -15.2827 -6.5739 -6.5738 -6.3872 -6.3866 -5.8698 -5.8685 -5.3911 -5.3898 -5.2202 -5.2185 -4.8909 -4.8883 -4.3417 -4.3368 -3.6256 -3.6190 -3.5409 -3.5407 -3.5382 -3.5356 -3.3406 -3.3357 -3.1928 -3.1927 -2.8308 -2.8302 -2.8134 -2.8116 -2.5058 -2.5054 -2.5007 -2.4998 -1.8881 -1.8870 -1.8580 -1.8576 -1.4340 -1.4318 -1.3124 -1.3115 -1.0061 -1.0055 -0.7846 -0.7785 -0.6823 -0.6800 -0.5713 -0.5677 -0.3896 -0.3865 -0.3851 -0.3828 -0.2524 -0.2491 -0.2372 -0.2352 -0.1542 -0.1540 -0.0985 -0.0974 0.3859 0.3885 0.4546 0.4593 0.4958 0.5008 0.5980 0.5994 0.6830 0.6892 0.7721 0.7729 0.8717 0.8778 0.9525 0.9575 0.9797 0.9813 1.0765 1.0766 1.2234 1.2266 1.2435 1.2450 1.4182 1.4206 1.5021 1.5053 1.6520 1.6523 1.6662 1.6662 1.6794 1.6853 2.0499 2.0529 8.0953 8.0954 10.0427 10.0460 10.5305 10.5317 10.7816 10.7819 10.9952 11.0000 11.0301 11.0309 11.1198 11.1269 11.2788 11.2789 11.5070 11.5114 11.5885 11.5901 11.8368 11.8374 11.8569 11.8648 12.1070 12.1108 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 0.2500 0.2520 ( 11828 PWs) bands (ev): -17.4893 -17.4892 -17.1500 -17.1497 -16.7663 -16.7662 -16.5336 -16.5326 -16.3578 -16.3569 -16.2655 -16.2655 -15.9733 -15.9732 -15.8468 -15.8467 -15.5468 -15.5437 -15.4838 -15.4835 -15.4496 -15.4485 -15.4222 -15.4209 -15.3408 -15.3398 -15.3157 -15.3155 -15.2466 -15.2452 -15.2408 -15.2397 -6.5401 -6.5401 -6.4199 -6.4195 -5.9023 -5.9014 -5.5376 -5.5360 -5.1091 -5.1071 -4.9546 -4.9534 -4.1208 -4.1199 -3.6959 -3.6901 -3.5721 -3.5717 -3.5185 -3.5166 -3.3550 -3.3522 -3.2159 -3.2158 -2.8104 -2.8102 -2.8046 -2.8034 -2.5243 -2.5241 -2.5201 -2.5195 -1.8413 -1.8404 -1.7128 -1.7127 -1.4998 -1.4983 -1.1965 -1.1960 -0.9380 -0.9332 -0.8657 -0.8639 -0.6981 -0.6976 -0.6546 -0.6530 -0.4964 -0.4929 -0.3534 -0.3527 -0.2401 -0.2372 -0.1859 -0.1842 -0.1194 -0.1171 0.0224 0.0233 0.1856 0.1886 0.2095 0.2126 0.5565 0.5592 0.5743 0.5762 0.6446 0.6450 0.7210 0.7213 0.7652 0.7653 0.8078 0.8088 0.9758 0.9769 1.1866 1.1883 1.2685 1.2713 1.3402 1.3433 1.5408 1.5411 1.5444 1.5470 1.6346 1.6413 1.6884 1.6894 1.7785 1.7787 2.0517 2.0532 8.3978 8.3978 9.9955 9.9973 10.2735 10.2748 10.7758 10.7766 10.8847 10.8865 11.0603 11.0664 11.1261 11.1316 11.2799 11.2832 11.4663 11.4669 11.6751 11.6781 11.7074 11.7107 11.8707 11.8771 12.1909 12.1970 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 0.2500-0.5041 ( 11826 PWs) bands (ev): -17.3363 -17.3363 -17.3362 -17.3362 -16.6274 -16.6273 -16.6263 -16.6263 -16.3174 -16.3174 -16.3152 -16.3152 -15.9624 -15.9624 -15.9608 -15.9608 -15.5207 -15.5207 -15.5189 -15.5189 -15.4316 -15.4316 -15.4290 -15.4290 -15.3139 -15.3139 -15.3132 -15.3132 -15.2027 -15.2027 -15.2013 -15.2013 -6.4783 -6.4783 -6.4775 -6.4775 -5.8123 -5.8123 -5.8102 -5.8102 -4.9766 -4.9766 -4.9740 -4.9740 -3.8638 -3.8638 -3.8598 -3.8598 -3.5639 -3.5639 -3.5614 -3.5614 -3.2976 -3.2976 -3.2955 -3.2955 -2.7875 -2.7875 -2.7856 -2.7856 -2.5425 -2.5425 -2.5408 -2.5408 -1.7172 -1.7172 -1.7162 -1.7162 -1.3232 -1.3232 -1.3202 -1.3202 -0.8931 -0.8931 -0.8895 -0.8895 -0.6268 -0.6268 -0.6223 -0.6223 -0.4358 -0.4358 -0.4293 -0.4292 -0.2542 -0.2542 -0.2513 -0.2513 -0.1611 -0.1611 -0.1554 -0.1554 0.1673 0.1673 0.1702 0.1702 0.5492 0.5492 0.5542 0.5542 0.6416 0.6417 0.6452 0.6452 0.7899 0.7899 0.7931 0.7931 0.9395 0.9395 0.9427 0.9427 1.3975 1.3975 1.4034 1.4034 1.5858 1.5858 1.5878 1.5878 1.7583 1.7583 1.7609 1.7609 1.9265 1.9265 1.9314 1.9314 9.1552 9.1553 9.1558 9.1559 10.5711 10.5713 10.5747 10.5749 10.9515 10.9515 10.9578 10.9578 11.1122 11.1122 11.1198 11.1199 11.6055 11.6055 11.6090 11.6091 11.8208 11.8209 11.8245 11.8246 12.2286 12.2321 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 = 0.0000-0.5000 0.0000 ( 11800 PWs) bands (ev): -17.3342 -17.3342 -17.3339 -17.3339 -16.6651 -16.6651 -16.6639 -16.6639 -16.3392 -16.3392 -16.3391 -16.3391 -15.8436 -15.8436 -15.8431 -15.8431 -15.4851 -15.4851 -15.4840 -15.4840 -15.4058 -15.4058 -15.4052 -15.4052 -15.3364 -15.3364 -15.3347 -15.3347 -15.3034 -15.3034 -15.3019 -15.3019 -6.5848 -6.5848 -6.5840 -6.5840 -5.4967 -5.4967 -5.4965 -5.4965 -5.1950 -5.1950 -5.1915 -5.1915 -3.8183 -3.8183 -3.8115 -3.8115 -3.5605 -3.5605 -3.5601 -3.5601 -3.3502 -3.3502 -3.3492 -3.3492 -2.8296 -2.8296 -2.8283 -2.8283 -2.4385 -2.4385 -2.4377 -2.4377 -1.8044 -1.8044 -1.8038 -1.8038 -1.4303 -1.4303 -1.4284 -1.4284 -0.8047 -0.8047 -0.7983 -0.7983 -0.5499 -0.5499 -0.5471 -0.5471 -0.4488 -0.4488 -0.4479 -0.4479 -0.3474 -0.3474 -0.3472 -0.3472 -0.1507 -0.1507 -0.1491 -0.1491 0.4419 0.4419 0.4450 0.4450 0.4628 0.4628 0.4640 0.4640 0.7394 0.7394 0.7434 0.7434 0.8840 0.8840 0.8865 0.8865 1.0374 1.0374 1.0374 1.0374 1.2438 1.2438 1.2485 1.2485 1.4083 1.4083 1.4137 1.4137 1.6738 1.6738 1.6773 1.6773 1.9276 1.9276 1.9313 1.9313 9.0065 9.0065 9.0075 9.0075 10.8391 10.8391 10.8405 10.8405 10.9651 10.9651 10.9654 10.9654 11.0829 11.0829 11.0837 11.0837 11.4358 11.4358 11.4361 11.4361 12.0477 12.0508 12.0584 12.0591 12.0648 12.0659 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 = 0.0000-0.5000 0.2520 ( 11838 PWs) bands (ev): -17.3032 -17.3031 -17.3029 -17.3028 -16.7168 -16.7167 -16.7160 -16.7157 -16.3315 -16.3314 -16.3297 -16.3296 -15.8691 -15.8676 -15.8668 -15.8662 -15.4959 -15.4937 -15.4926 -15.4912 -15.4350 -15.4350 -15.4347 -15.4330 -15.3147 -15.3146 -15.3145 -15.3121 -15.2476 -15.2452 -15.2447 -15.2437 -6.5843 -6.5836 -6.5832 -6.5828 -5.6471 -5.6468 -5.6455 -5.6446 -5.0385 -5.0365 -5.0355 -5.0351 -3.8358 -3.8344 -3.8298 -3.8284 -3.5680 -3.5674 -3.5663 -3.5647 -3.3461 -3.3451 -3.3448 -3.3442 -2.8105 -2.8095 -2.8087 -2.8082 -2.4697 -2.4685 -2.4677 -2.4676 -1.7243 -1.7234 -1.7224 -1.7218 -1.3758 -1.3746 -1.3743 -1.3730 -0.8491 -0.8467 -0.8437 -0.8368 -0.6661 -0.6652 -0.6646 -0.6612 -0.4354 -0.4329 -0.4313 -0.4276 -0.2695 -0.2678 -0.2660 -0.2644 -0.0596 -0.0587 -0.0549 -0.0525 0.0942 0.0967 0.0999 0.1003 0.5864 0.5892 0.5918 0.5918 0.6859 0.6898 0.6910 0.6931 0.7833 0.7847 0.7850 0.7866 1.1001 1.1020 1.1031 1.1066 1.2154 1.2188 1.2205 1.2252 1.5220 1.5230 1.5260 1.5276 1.7188 1.7224 1.7240 1.7279 1.9486 1.9514 1.9525 1.9527 9.2249 9.2254 9.2260 9.2261 10.5814 10.5819 10.5831 10.5838 10.8522 10.8543 10.8545 10.8548 11.0720 11.0732 11.0741 11.0747 11.6940 11.6957 11.6977 11.6989 11.8764 11.8824 11.8844 11.8872 12.0724 12.0743 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 = 0.0000-0.5000-0.5041 ( 11852 PWs) bands (ev): -17.2661 -17.2661 -17.2661 -17.2661 -16.7743 -16.7743 -16.7743 -16.7743 -16.3191 -16.3191 -16.3166 -16.3166 -15.8969 -15.8969 -15.8944 -15.8944 -15.4892 -15.4892 -15.4883 -15.4883 -15.4598 -15.4598 -15.4586 -15.4586 -15.2947 -15.2947 -15.2935 -15.2935 -15.2042 -15.2042 -15.2025 -15.2025 -6.5826 -6.5826 -6.5813 -6.5813 -5.7470 -5.7470 -5.7445 -5.7445 -4.9244 -4.9244 -4.9221 -4.9221 -3.8793 -3.8793 -3.8766 -3.8766 -3.5280 -3.5280 -3.5250 -3.5250 -3.3709 -3.3709 -3.3705 -3.3705 -2.7820 -2.7820 -2.7795 -2.7795 -2.4987 -2.4987 -2.4966 -2.4966 -1.6287 -1.6287 -1.6282 -1.6282 -1.3131 -1.3131 -1.3105 -1.3105 -0.9769 -0.9769 -0.9743 -0.9743 -0.6113 -0.6113 -0.6108 -0.6108 -0.3976 -0.3976 -0.3958 -0.3958 -0.2590 -0.2590 -0.2587 -0.2587 -0.1118 -0.1118 -0.1085 -0.1085 -0.0337 -0.0337 -0.0322 -0.0322 0.6065 0.6065 0.6095 0.6095 0.6574 0.6574 0.6601 0.6601 0.7873 0.7873 0.7885 0.7885 0.9255 0.9255 0.9300 0.9300 1.3191 1.3191 1.3202 1.3202 1.6183 1.6183 1.6203 1.6203 1.8406 1.8406 1.8465 1.8465 1.8971 1.8971 1.9031 1.9031 9.6366 9.6366 9.6374 9.6374 10.0677 10.0677 10.0683 10.0683 10.8719 10.8719 10.8760 10.8760 11.0337 11.0337 11.0343 11.0343 11.7562 11.7562 11.7584 11.7584 12.0144 12.0155 12.0177 12.0180 12.0855 12.0862 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 0.2500-0.0000 ( 11808 PWs) bands (ev): -17.4734 -17.4734 -17.0254 -17.0253 -16.9450 -16.9440 -16.5354 -16.5350 -16.4609 -16.4600 -16.2463 -16.2460 -15.9373 -15.9362 -15.6785 -15.6761 -15.5599 -15.5579 -15.4754 -15.4745 -15.4288 -15.4253 -15.3944 -15.3938 -15.3547 -15.3542 -15.3489 -15.3461 -15.2960 -15.2942 -15.2666 -15.2662 -6.6903 -6.6899 -6.4795 -6.4787 -5.7974 -5.7971 -5.3776 -5.3757 -5.2269 -5.2266 -4.5976 -4.5932 -4.4265 -4.4258 -3.6173 -3.6163 -3.6082 -3.6079 -3.5891 -3.5870 -3.3267 -3.3219 -3.1520 -3.1507 -2.9823 -2.9812 -2.7469 -2.7450 -2.4899 -2.4897 -2.3952 -2.3942 -1.9140 -1.9140 -1.7654 -1.7653 -1.4481 -1.4458 -1.4041 -1.4027 -0.8850 -0.8818 -0.7404 -0.7369 -0.6810 -0.6781 -0.5504 -0.5471 -0.5006 -0.4960 -0.4816 -0.4793 -0.2798 -0.2795 -0.2524 -0.2506 -0.1502 -0.1492 -0.0760 -0.0733 0.3721 0.3760 0.4409 0.4480 0.4671 0.4680 0.5140 0.5173 0.7603 0.7631 0.8508 0.8509 0.8672 0.8742 0.8836 0.8923 0.9398 0.9423 1.1406 1.1441 1.1638 1.1646 1.2614 1.2641 1.3703 1.3762 1.5458 1.5490 1.6153 1.6178 1.6300 1.6398 1.7875 1.7921 2.0484 2.0512 8.4233 8.4233 10.1434 10.1451 10.3403 10.3419 10.5914 10.5960 10.8201 10.8202 10.9992 11.0014 11.2132 11.2194 11.3884 11.3935 11.4277 11.4304 11.6454 11.6488 11.6771 11.6777 11.8032 11.8053 11.9300 11.9304 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 0.2500 0.2520 ( 11815 PWs) bands (ev): -17.4203 -17.4202 -17.1211 -17.1206 -16.8595 -16.8585 -16.5410 -16.5405 -16.4815 -16.4814 -16.2877 -16.2867 -16.0008 -15.9996 -15.6976 -15.6968 -15.5487 -15.5456 -15.4682 -15.4671 -15.4433 -15.4411 -15.4131 -15.4102 -15.3516 -15.3484 -15.3053 -15.3031 -15.2468 -15.2441 -15.2329 -15.2306 -6.8307 -6.8306 -6.2725 -6.2718 -5.8691 -5.8684 -5.4123 -5.4115 -5.3297 -5.3275 -4.6166 -4.6134 -4.1699 -4.1687 -3.7011 -3.6984 -3.6513 -3.6490 -3.5594 -3.5589 -3.3225 -3.3188 -3.2322 -3.2299 -2.9123 -2.9109 -2.7444 -2.7421 -2.5303 -2.5290 -2.4116 -2.4102 -1.8177 -1.8160 -1.6561 -1.6547 -1.5207 -1.5177 -1.2480 -1.2452 -0.9287 -0.9241 -0.8392 -0.8348 -0.6685 -0.6671 -0.6322 -0.6307 -0.5416 -0.5383 -0.4335 -0.4322 -0.3014 -0.2974 -0.0974 -0.0955 -0.0634 -0.0601 -0.0256 -0.0247 0.0666 0.0731 0.1768 0.1784 0.5107 0.5147 0.6027 0.6050 0.6662 0.6717 0.7293 0.7334 0.8014 0.8107 0.8749 0.8783 0.9291 0.9316 1.1701 1.1720 1.2487 1.2492 1.2822 1.2874 1.4174 1.4216 1.5805 1.5826 1.6763 1.6799 1.7376 1.7418 1.8459 1.8508 2.0390 2.0399 8.6996 8.6997 10.1438 10.1452 10.3445 10.3451 10.4951 10.4987 10.8336 10.8386 10.9413 10.9454 11.2237 11.2255 11.3177 11.3225 11.4225 11.4266 11.4613 11.4669 11.6219 11.6238 11.7162 11.7164 12.0816 12.0872 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 0.2500-0.5041 ( 11812 PWs) bands (ev): -17.2932 -17.2932 -17.2699 -17.2697 -16.7563 -16.7554 -16.6089 -16.6081 -16.5004 -16.5004 -16.2788 -16.2785 -16.0905 -16.0883 -15.7045 -15.7042 -15.5368 -15.5345 -15.4859 -15.4835 -15.4504 -15.4462 -15.3954 -15.3923 -15.3552 -15.3545 -15.2790 -15.2772 -15.2052 -15.2043 -15.1964 -15.1958 -6.9087 -6.9086 -6.0408 -6.0386 -5.9994 -5.9987 -5.5598 -5.5563 -5.3376 -5.3359 -4.5483 -4.5464 -3.9400 -3.9354 -3.8325 -3.8320 -3.7231 -3.7202 -3.5035 -3.5027 -3.3398 -3.3372 -3.2960 -3.2943 -2.8649 -2.8629 -2.7126 -2.7109 -2.5888 -2.5883 -2.4210 -2.4194 -1.6952 -1.6944 -1.6454 -1.6441 -1.3267 -1.3252 -1.3060 -1.3022 -0.9662 -0.9662 -0.8701 -0.8700 -0.7716 -0.7704 -0.5716 -0.5714 -0.5005 -0.4969 -0.4164 -0.4137 -0.3038 -0.3032 -0.1862 -0.1823 -0.1375 -0.1341 -0.0340 -0.0282 -0.0107 -0.0076 0.2715 0.2743 0.4524 0.4545 0.5396 0.5407 0.6064 0.6119 0.7245 0.7254 0.7589 0.7649 0.8204 0.8214 0.8705 0.8746 1.0804 1.0816 1.2617 1.2682 1.3450 1.3482 1.4371 1.4411 1.7406 1.7417 1.7769 1.7783 1.8113 1.8188 1.9325 1.9370 1.9419 1.9488 9.3522 9.3528 9.4432 9.4433 10.5254 10.5258 10.7015 10.7018 10.7215 10.7278 10.9805 10.9840 11.1424 11.1504 11.2021 11.2040 11.2221 11.2282 11.4623 11.4717 11.6176 11.6206 11.7155 11.7215 12.1451 12.1475 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 = 0.2500-0.5000 0.0000 ( 11834 PWs) bands (ev): -17.2717 -17.2717 -17.2714 -17.2714 -16.7687 -16.7687 -16.7677 -16.7677 -16.3745 -16.3745 -16.3732 -16.3732 -15.7752 -15.7752 -15.7745 -15.7744 -15.5097 -15.5097 -15.5084 -15.5084 -15.3896 -15.3896 -15.3857 -15.3857 -15.3422 -15.3422 -15.3392 -15.3392 -15.2759 -15.2759 -15.2745 -15.2745 -6.6894 -6.6894 -6.6892 -6.6891 -5.5737 -5.5737 -5.5717 -5.5717 -4.8957 -4.8957 -4.8926 -4.8926 -3.9608 -3.9608 -3.9570 -3.9569 -3.5966 -3.5966 -3.5918 -3.5918 -3.2777 -3.2777 -3.2759 -3.2759 -2.8501 -2.8501 -2.8486 -2.8486 -2.3881 -2.3881 -2.3863 -2.3863 -1.8113 -1.8113 -1.8088 -1.8088 -1.4483 -1.4483 -1.4469 -1.4469 -0.7666 -0.7666 -0.7594 -0.7594 -0.6210 -0.6210 -0.6144 -0.6144 -0.5397 -0.5397 -0.5371 -0.5371 -0.3150 -0.3150 -0.3132 -0.3132 -0.0961 -0.0961 -0.0928 -0.0928 0.3457 0.3457 0.3487 0.3487 0.5060 0.5060 0.5111 0.5111 0.7991 0.7991 0.8057 0.8057 0.8722 0.8722 0.8766 0.8766 1.0456 1.0456 1.0489 1.0489 1.2160 1.2160 1.2208 1.2208 1.4414 1.4414 1.4479 1.4479 1.6044 1.6044 1.6114 1.6114 1.9722 1.9722 1.9764 1.9764 9.2505 9.2506 9.2512 9.2513 10.5609 10.5610 10.5645 10.5646 11.0090 11.0091 11.0118 11.0119 11.0446 11.0446 11.0472 11.0472 11.4937 11.4938 11.4964 11.4965 11.8216 11.8217 11.8242 11.8244 12.0656 12.0684 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 = 0.2500-0.5000 0.2520 ( 11824 PWs) bands (ev): -17.2500 -17.2499 -17.2316 -17.2315 -16.8376 -16.8372 -16.7197 -16.7187 -16.4214 -16.4205 -16.4019 -16.4018 -15.9396 -15.9384 -15.6626 -15.6623 -15.5131 -15.5129 -15.4799 -15.4796 -15.4338 -15.4324 -15.3939 -15.3927 -15.3441 -15.3438 -15.2976 -15.2954 -15.2394 -15.2377 -15.2304 -15.2298 -6.9743 -6.9741 -6.3319 -6.3312 -5.6661 -5.6656 -5.5764 -5.5761 -5.1927 -5.1899 -4.5680 -4.5666 -3.9271 -3.9269 -3.8865 -3.8851 -3.6623 -3.6617 -3.6497 -3.6460 -3.2998 -3.2997 -3.2919 -3.2918 -2.8661 -2.8643 -2.8022 -2.8014 -2.4529 -2.4518 -2.3792 -2.3773 -1.7305 -1.7292 -1.6846 -1.6828 -1.5116 -1.5105 -1.2776 -1.2772 -0.8717 -0.8698 -0.8246 -0.8224 -0.7518 -0.7486 -0.6393 -0.6390 -0.5399 -0.5386 -0.4411 -0.4402 -0.2592 -0.2571 -0.2000 -0.1972 -0.0396 -0.0353 -0.0279 -0.0265 0.0674 0.0684 0.0952 0.0954 0.5249 0.5271 0.5503 0.5516 0.7190 0.7208 0.7500 0.7540 0.7733 0.7763 0.9257 0.9293 1.0093 1.0103 1.0898 1.0917 1.2239 1.2270 1.2443 1.2488 1.3375 1.3380 1.6028 1.6043 1.6545 1.6588 1.8063 1.8083 1.9286 1.9315 2.0121 2.0126 9.4375 9.4377 9.4874 9.4876 10.6176 10.6192 10.6604 10.6606 10.7477 10.7500 10.7657 10.7676 11.0261 11.0268 11.1257 11.1268 11.4292 11.4298 11.5342 11.5355 11.6352 11.6368 11.7005 11.7036 11.9284 11.9299 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 = 0.2500-0.5000-0.5041 ( 11828 PWs) bands (ev): -17.2194 -17.2193 -17.1893 -17.1891 -16.8717 -16.8715 -16.7357 -16.7348 -16.4703 -16.4695 -16.3897 -16.3884 -16.0449 -16.0427 -15.6221 -15.6213 -15.5026 -15.5024 -15.4679 -15.4651 -15.4636 -15.4610 -15.4052 -15.4043 -15.3364 -15.3362 -15.2709 -15.2689 -15.2015 -15.1997 -15.1971 -15.1961 -7.0809 -7.0807 -6.1294 -6.1267 -5.7246 -5.7242 -5.6223 -5.6187 -5.3332 -5.3311 -4.3904 -4.3867 -3.9004 -3.8990 -3.8405 -3.8379 -3.7524 -3.7507 -3.6558 -3.6519 -3.3582 -3.3582 -3.2960 -3.2960 -2.8553 -2.8532 -2.7698 -2.7691 -2.4987 -2.4974 -2.3866 -2.3847 -1.6703 -1.6702 -1.5286 -1.5269 -1.4376 -1.4373 -1.1917 -1.1891 -0.9874 -0.9833 -0.9503 -0.9483 -0.8346 -0.8312 -0.6165 -0.6156 -0.5554 -0.5553 -0.3700 -0.3667 -0.2551 -0.2514 -0.1874 -0.1835 -0.1063 -0.1044 -0.0506 -0.0441 0.0334 0.0365 0.1701 0.1740 0.4481 0.4495 0.5042 0.5066 0.6427 0.6435 0.7120 0.7151 0.7632 0.7717 0.8607 0.8646 0.9101 0.9108 1.0759 1.0797 1.1749 1.1818 1.3094 1.3119 1.3514 1.3588 1.7790 1.7803 1.7931 1.7972 1.8649 1.8655 1.8936 1.8968 2.0129 2.0150 9.8108 9.8109 9.9430 9.9434 10.1884 10.1886 10.2372 10.2397 10.9130 10.9199 10.9369 10.9400 10.9687 10.9711 10.9879 10.9892 11.3862 11.3879 11.3956 11.3957 11.5718 11.5761 11.6028 11.6074 11.9732 11.9973 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 =-0.5000-0.5000 0.0000 ( 11832 PWs) bands (ev): -17.1689 -17.1689 -17.1689 -17.1689 -16.9143 -16.9143 -16.9143 -16.9143 -16.3906 -16.3906 -16.3906 -16.3906 -15.7204 -15.7204 -15.7204 -15.7204 -15.5341 -15.5341 -15.5341 -15.5341 -15.3624 -15.3624 -15.3624 -15.3624 -15.3544 -15.3544 -15.3544 -15.3544 -15.2476 -15.2476 -15.2476 -15.2476 -6.7825 -6.7825 -6.7824 -6.7824 -5.6007 -5.6007 -5.6007 -5.6007 -4.4956 -4.4956 -4.4956 -4.4956 -4.2906 -4.2906 -4.2906 -4.2906 -3.5855 -3.5855 -3.5855 -3.5855 -3.1688 -3.1688 -3.1688 -3.1688 -2.9256 -2.9256 -2.9255 -2.9255 -2.3153 -2.3153 -2.3153 -2.3153 -1.8401 -1.8401 -1.8401 -1.8401 -1.4564 -1.4564 -1.4563 -1.4563 -0.7492 -0.7492 -0.7492 -0.7492 -0.6903 -0.6903 -0.6903 -0.6903 -0.4773 -0.4773 -0.4773 -0.4773 -0.4230 -0.4230 -0.4230 -0.4230 -0.0078 -0.0078 -0.0077 -0.0077 0.3006 0.3006 0.3006 0.3006 0.4919 0.4919 0.4919 0.4919 0.8294 0.8294 0.8294 0.8294 0.8796 0.8796 0.8796 0.8796 1.1142 1.1142 1.1142 1.1142 1.1710 1.1710 1.1710 1.1710 1.4937 1.4937 1.4937 1.4937 1.5095 1.5095 1.5095 1.5095 2.0151 2.0151 2.0151 2.0151 9.8284 9.8284 9.8284 9.8284 9.9065 9.9065 9.9069 9.9069 11.0055 11.0055 11.0055 11.0055 11.1768 11.1768 11.1769 11.1769 11.4717 11.4717 11.4717 11.4717 11.8594 11.8594 11.8594 11.8594 12.0106 12.0106 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 =-0.5000-0.5000 0.2520 ( 11804 PWs) bands (ev): -17.1359 -17.1359 -17.1352 -17.1352 -16.9901 -16.9901 -16.8055 -16.8055 -16.4632 -16.4632 -16.4625 -16.4625 -15.9327 -15.9327 -15.5374 -15.5374 -15.5209 -15.5209 -15.5169 -15.5169 -15.4258 -15.4258 -15.3551 -15.3551 -15.3513 -15.3513 -15.2979 -15.2979 -15.2223 -15.2223 -15.2198 -15.2198 -7.1450 -7.1450 -6.3093 -6.3093 -5.6524 -5.6524 -5.6519 -5.6519 -4.8814 -4.8814 -4.2159 -4.2159 -4.2126 -4.2126 -4.1363 -4.1363 -3.6767 -3.6767 -3.5916 -3.5916 -3.2364 -3.2364 -3.2336 -3.2336 -2.9632 -2.9632 -2.8531 -2.8531 -2.3513 -2.3513 -2.3367 -2.3367 -1.6969 -1.6969 -1.6949 -1.6949 -1.6076 -1.6076 -1.2215 -1.2215 -0.9027 -0.9027 -0.8183 -0.8183 -0.8143 -0.8143 -0.6464 -0.6464 -0.5241 -0.5241 -0.3459 -0.3459 -0.3428 -0.3428 -0.3120 -0.3120 -0.0062 -0.0062 0.0438 0.0438 0.0442 0.0442 0.1046 0.1046 0.5343 0.5343 0.5961 0.5961 0.5993 0.5993 0.7936 0.7936 0.7992 0.7992 1.0091 1.0091 1.0976 1.0976 1.1200 1.1200 1.1245 1.1245 1.1417 1.1417 1.2684 1.2684 1.6777 1.6777 1.6810 1.6810 1.7409 1.7409 1.8935 1.8935 2.0968 2.0968 10.0188 10.0188 10.0490 10.0490 10.0503 10.0503 10.1099 10.1099 10.8317 10.8317 10.9677 10.9677 10.9729 10.9729 11.3701 11.3701 11.4601 11.4601 11.4636 11.4636 11.4783 11.4783 11.4994 11.4994 11.5039 11.5039 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 =-0.5000-0.5000-0.5041 ( 11736 PWs) bands (ev): -17.0965 -17.0965 -17.0953 -17.0953 -17.0156 -17.0156 -16.7409 -16.7409 -16.5383 -16.5383 -16.5372 -16.5372 -16.0391 -16.0391 -15.5103 -15.5103 -15.5035 -15.5035 -15.4651 -15.4651 -15.4531 -15.4531 -15.3563 -15.3563 -15.3514 -15.3514 -15.2718 -15.2718 -15.1935 -15.1935 -15.1918 -15.1918 -7.2790 -7.2790 -6.0175 -6.0175 -5.7000 -5.7000 -5.6995 -5.6995 -5.1222 -5.1222 -4.1398 -4.1398 -4.1350 -4.1350 -3.9143 -3.9143 -3.7302 -3.7302 -3.6959 -3.6959 -3.3024 -3.3024 -3.2982 -3.2982 -2.9490 -2.9490 -2.8258 -2.8258 -2.3753 -2.3753 -2.3620 -2.3620 -1.6684 -1.6684 -1.4956 -1.4956 -1.4941 -1.4941 -1.0847 -1.0847 -0.9743 -0.9743 -0.9680 -0.9680 -0.9662 -0.9662 -0.6149 -0.6149 -0.5688 -0.5688 -0.4233 -0.4233 -0.4210 -0.4210 -0.2413 -0.2413 0.0038 0.0038 0.1866 0.1866 0.2488 0.2488 0.2497 0.2497 0.3667 0.3667 0.3685 0.3685 0.3787 0.3787 0.8170 0.8170 0.8247 0.8247 0.9749 0.9749 1.0301 1.0301 1.0321 1.0321 1.0924 1.0924 1.1325 1.1325 1.2799 1.2799 1.8216 1.8216 1.8362 1.8362 1.8379 1.8379 1.8474 1.8474 2.1170 2.1170 10.3209 10.3209 10.4574 10.4574 10.4614 10.4614 10.4626 10.4626 10.5206 10.5206 10.7474 10.7474 10.7518 10.7518 10.7894 10.7894 11.1489 11.1489 11.1605 11.1605 11.4284 11.4284 11.5444 11.5444 11.5453 11.5453 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 4.9085 ev ! total energy = -612.34679794 Ry Harris-Foulkes estimate = -612.34679794 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -361.09753398 Ry hartree contribution = 247.33652478 Ry xc contribution = -172.32204289 Ry ewald contribution = -326.26374585 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file SiO2.save init_run : 14.94s CPU 8.22s WALL ( 1 calls) electrons : 611.92s CPU 413.69s WALL ( 1 calls) Called by init_run: wfcinit : 13.30s CPU 7.24s WALL ( 1 calls) potinit : 0.29s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 486.46s CPU 347.50s WALL ( 21 calls) sum_band : 112.02s CPU 58.45s WALL ( 21 calls) v_of_rho : 0.52s CPU 0.27s WALL ( 22 calls) v_h : 0.03s CPU 0.02s WALL ( 22 calls) v_xc : 0.49s CPU 0.25s WALL ( 22 calls) newd : 12.48s CPU 7.20s WALL ( 22 calls) mix_rho : 0.42s CPU 0.23s WALL ( 21 calls) Called by c_bands: init_us_2 : 2.49s CPU 1.33s WALL ( 774 calls) cegterg : 458.25s CPU 332.83s WALL ( 378 calls) Called by sum_band: sum_band:bec : 14.79s CPU 7.52s WALL ( 378 calls) addusdens : 4.78s CPU 3.17s WALL ( 21 calls) Called by *egterg: h_psi : 292.79s CPU 185.45s WALL ( 1713 calls) s_psi : 42.86s CPU 32.32s WALL ( 1713 calls) g_psi : 0.54s CPU 0.43s WALL ( 1317 calls) cdiaghg : 72.66s CPU 71.04s WALL ( 1695 calls) cegterg:over : 16.63s CPU 16.54s WALL ( 1317 calls) cegterg:upda : 17.36s CPU 14.42s WALL ( 1317 calls) cegterg:last : 5.72s CPU 5.72s WALL ( 396 calls) cdiaghg:chol : 4.30s CPU 4.52s WALL ( 1695 calls) cdiaghg:inve : 3.54s CPU 3.41s WALL ( 1695 calls) cdiaghg:para : 6.40s CPU 6.33s WALL ( 3390 calls) Called by h_psi: h_psi:vloc : 205.15s CPU 124.23s WALL ( 1713 calls) h_psi:vnl : 86.06s CPU 60.19s WALL ( 1713 calls) add_vuspsi : 45.93s CPU 32.23s WALL ( 1713 calls) General routines calbec : 63.98s CPU 40.07s WALL ( 2091 calls) fft : 1.02s CPU 0.55s WALL ( 666 calls) ffts : 0.16s CPU 0.07s WALL ( 172 calls) fftw : 248.63s CPU 143.85s WALL ( 755104 calls) interpolate : 0.38s CPU 0.21s WALL ( 172 calls) Parallel routines fft_scatter : 97.41s CPU 62.04s WALL ( 755942 calls) PWSCF : 10m33.55s CPU 7m16.05s WALL This run was terminated on: 1:30:55 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=