Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:14 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 40 12 3156 1383 226 Max 71 41 13 3159 1412 230 Sum 5061 2939 875 227295 100497 16415 bravais-lattice index = 14 lattice parameter (alat) = 14.4198 a.u. unit-cell volume = 2308.1121 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.419812 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2651650 0.1530931), wk = 0.0625000 k( 5) = ( 0.0000000 0.2651650 0.4592793), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5303301 -0.3061862), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5303301 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0883883 0.1530931), wk = 0.0625000 k( 9) = ( 0.2500000 0.0883883 0.4592793), wk = 0.0625000 k( 10) = ( 0.2500000 0.3535534 0.3061862), wk = 0.0625000 k( 11) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0312500 k( 12) = ( 0.2500000 0.3535534 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4419417 -0.1530931), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4419417 -0.7654655), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1767767 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1767767 -0.6123724), wk = 0.0312500 k( 18) = ( -0.5000000 -0.1767767 -0.3061862), wk = 0.0312500 k( 19) = ( -0.5000000 -0.1767767 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0883883 -0.1530931), wk = 0.0625000 k( 21) = ( -0.5000000 0.0883883 -0.7654655), wk = 0.0625000 k( 22) = ( -0.5000000 -0.7071068 -0.6123724), wk = 0.0156250 k( 23) = ( -0.5000000 -0.7071068 -0.3061862), wk = 0.0312500 k( 24) = ( -0.5000000 -0.7071068 -1.2247449), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 227295 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 100497 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 364, 116) NL pseudopotentials 1.03 Mb ( 182, 372) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 3157) G-vector shells 0.01 Mb ( 689) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.58 Mb ( 364, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.32 Mb ( 372, 2, 116) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.99668, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 14.4 secs per-process dynamical memory: 9.4 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 negative rho (up, down): 8.966E-08 0.000E+00 total cpu time spent up to now is 32.7 secs total energy = -457.07819989 Ry Harris-Foulkes estimate = -460.75694249 Ry estimated scf accuracy < 5.16248351 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-03, avg # of iterations = 3.0 negative rho (up, down): 1.559E-07 0.000E+00 total cpu time spent up to now is 51.2 secs total energy = -458.58561730 Ry Harris-Foulkes estimate = -460.41785294 Ry estimated scf accuracy < 3.61326339 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-03, avg # of iterations = 1.2 negative rho (up, down): 3.962E-05 0.000E+00 total cpu time spent up to now is 62.8 secs total energy = -458.53162693 Ry Harris-Foulkes estimate = -458.87005941 Ry estimated scf accuracy < 0.51439366 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-04, avg # of iterations = 3.9 negative rho (up, down): 7.623E-05 0.000E+00 total cpu time spent up to now is 82.7 secs total energy = -459.31112169 Ry Harris-Foulkes estimate = -459.71707372 Ry estimated scf accuracy < 1.26619714 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-04, avg # of iterations = 1.0 negative rho (up, down): 3.332E-05 0.000E+00 total cpu time spent up to now is 93.7 secs total energy = -459.22082994 Ry Harris-Foulkes estimate = -459.34416891 Ry estimated scf accuracy < 0.51011771 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 3.0 negative rho (up, down): 2.867E-05 0.000E+00 total cpu time spent up to now is 108.4 secs total energy = -459.32733680 Ry Harris-Foulkes estimate = -459.32660642 Ry estimated scf accuracy < 0.03626592 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.78E-05, avg # of iterations = 6.4 negative rho (up, down): 4.130E-05 0.000E+00 total cpu time spent up to now is 125.0 secs total energy = -459.32894897 Ry Harris-Foulkes estimate = -459.33042994 Ry estimated scf accuracy < 0.03812510 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-05, avg # of iterations = 1.0 negative rho (up, down): 8.883E-05 0.000E+00 total cpu time spent up to now is 136.0 secs total energy = -459.32739831 Ry Harris-Foulkes estimate = -459.32935513 Ry estimated scf accuracy < 0.03162658 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-05, avg # of iterations = 1.0 negative rho (up, down): 6.938E-05 0.000E+00 total cpu time spent up to now is 146.9 secs total energy = -459.31905841 Ry Harris-Foulkes estimate = -459.32762840 Ry estimated scf accuracy < 0.02613157 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 7.5 negative rho (up, down): 5.447E-05 0.000E+00 total cpu time spent up to now is 162.9 secs total energy = -459.31953702 Ry Harris-Foulkes estimate = -459.32043862 Ry estimated scf accuracy < 0.00756216 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-06, avg # of iterations = 7.5 negative rho (up, down): 5.297E-05 0.000E+00 total cpu time spent up to now is 182.7 secs total energy = -459.32086199 Ry Harris-Foulkes estimate = -459.32111450 Ry estimated scf accuracy < 0.00184571 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 6.7 negative rho (up, down): 4.816E-05 0.000E+00 total cpu time spent up to now is 199.9 secs total energy = -459.32072757 Ry Harris-Foulkes estimate = -459.32101746 Ry estimated scf accuracy < 0.00100823 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 2.4 negative rho (up, down): 4.689E-05 0.000E+00 total cpu time spent up to now is 212.4 secs total energy = -459.32080601 Ry Harris-Foulkes estimate = -459.32083693 Ry estimated scf accuracy < 0.00030490 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-07, avg # of iterations = 3.5 negative rho (up, down): 4.589E-05 0.000E+00 total cpu time spent up to now is 228.3 secs total energy = -459.32088545 Ry Harris-Foulkes estimate = -459.32087165 Ry estimated scf accuracy < 0.00018974 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 1.4 negative rho (up, down): 4.473E-05 0.000E+00 total cpu time spent up to now is 239.7 secs total energy = -459.32076940 Ry Harris-Foulkes estimate = -459.32089074 Ry estimated scf accuracy < 0.00022390 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 3.0 negative rho (up, down): 4.544E-05 0.000E+00 total cpu time spent up to now is 254.6 secs total energy = -459.32080344 Ry Harris-Foulkes estimate = -459.32081326 Ry estimated scf accuracy < 0.00002213 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 3.0 negative rho (up, down): 4.520E-05 0.000E+00 total cpu time spent up to now is 269.1 secs total energy = -459.32080281 Ry Harris-Foulkes estimate = -459.32080751 Ry estimated scf accuracy < 0.00000829 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-09, avg # of iterations = 3.8 negative rho (up, down): 4.493E-05 0.000E+00 total cpu time spent up to now is 288.1 secs total energy = -459.32080627 Ry Harris-Foulkes estimate = -459.32080574 Ry estimated scf accuracy < 0.00000103 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 4.1 negative rho (up, down): 4.458E-05 0.000E+00 total cpu time spent up to now is 306.9 secs total energy = -459.32080496 Ry Harris-Foulkes estimate = -459.32080734 Ry estimated scf accuracy < 0.00000566 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 3.0 negative rho (up, down): 4.441E-05 0.000E+00 total cpu time spent up to now is 324.7 secs total energy = -459.32080554 Ry Harris-Foulkes estimate = -459.32080562 Ry estimated scf accuracy < 0.00000030 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-10, avg # of iterations = 1.0 negative rho (up, down): 4.438E-05 0.000E+00 total cpu time spent up to now is 335.8 secs total energy = -459.32080550 Ry Harris-Foulkes estimate = -459.32080555 Ry estimated scf accuracy < 0.00000015 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 3.0 negative rho (up, down): 4.438E-05 0.000E+00 total cpu time spent up to now is 350.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12623 PWs) bands (ev): -20.3900 -20.3900 -19.4267 -19.4267 -19.4267 -19.4267 -19.4241 -19.4241 -19.0151 -19.0151 -19.0151 -19.0151 -18.2490 -18.2490 -18.2490 -18.2490 -18.2422 -18.2422 -18.2041 -18.2041 -18.1968 -18.1968 -18.1968 -18.1968 -9.4943 -9.4943 -9.4943 -9.4943 -8.4856 -8.4856 -8.4856 -8.4856 -8.4801 -8.4801 -6.5609 -6.5609 -6.5454 -6.5454 -6.5454 -6.5454 -6.3826 -6.3826 -6.3826 -6.3826 -6.3740 -6.3740 -5.5647 -5.5647 -4.2061 -4.2061 -4.2060 -4.2060 -3.8038 -3.8038 -3.6031 -3.6031 -3.5937 -3.5937 -3.5937 -3.5937 -2.9300 -2.9300 -2.9046 -2.9046 -2.9046 -2.9046 -2.7679 -2.7679 -2.7678 -2.7678 -2.3671 -2.3671 -2.3671 -2.3671 -2.3622 -2.3622 -2.3224 -2.3224 -2.3224 -2.3224 -2.3128 -2.3128 -1.6788 -1.6788 -1.6788 -1.6788 -1.6680 -1.6680 -1.0921 -1.0921 -1.0921 -1.0921 -1.0798 -1.0798 -0.7694 -0.7694 4.9415 4.9415 8.1121 8.1121 8.1134 8.1134 8.1134 8.1134 8.4216 8.4216 8.4216 8.4216 8.4340 8.4340 8.4812 8.4812 8.8837 8.8837 8.8837 8.8837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 12550 PWs) bands (ev): -20.3095 -20.3095 -19.6874 -19.6873 -19.4590 -19.4588 -19.4280 -19.4280 -18.9541 -18.9537 -18.8050 -18.8047 -18.2759 -18.2757 -18.2634 -18.2632 -18.2435 -18.2434 -18.2040 -18.2039 -18.1979 -18.1978 -18.1944 -18.1944 -9.8093 -9.8090 -9.5254 -9.5250 -8.5219 -8.5218 -8.4580 -8.4575 -7.9949 -7.9945 -6.6822 -6.6820 -6.5560 -6.5553 -6.5288 -6.5281 -6.3688 -6.3679 -6.3296 -6.3295 -6.2764 -6.2758 -5.6868 -5.6868 -4.2244 -4.2242 -4.1548 -4.1545 -3.8475 -3.8472 -3.6327 -3.6326 -3.5892 -3.5892 -3.5041 -3.5035 -3.0605 -3.0601 -2.8860 -2.8857 -2.8675 -2.8675 -2.7767 -2.7756 -2.7623 -2.7609 -2.4442 -2.4441 -2.4292 -2.4281 -2.3710 -2.3700 -2.3505 -2.3494 -2.3052 -2.3046 -2.2494 -2.2490 -1.7271 -1.7271 -1.6977 -1.6973 -1.5934 -1.5931 -1.1242 -1.1240 -1.1168 -1.1168 -1.0713 -1.0710 -0.7715 -0.7715 5.2930 5.2930 7.3436 7.3437 8.0382 8.0402 8.0442 8.0454 8.1509 8.1527 8.4109 8.4119 8.5040 8.5041 8.9363 8.9375 9.0506 9.0511 9.1471 9.1476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 12538 PWs) bands (ev): -20.1470 -20.1470 -19.9577 -19.9577 -19.4863 -19.4863 -19.4302 -19.4302 -18.8945 -18.8945 -18.6601 -18.6601 -18.3081 -18.3081 -18.2872 -18.2872 -18.2404 -18.2404 -18.2059 -18.2059 -18.1980 -18.1980 -18.1915 -18.1915 -10.0181 -10.0181 -9.5540 -9.5540 -8.5582 -8.5582 -8.4344 -8.4344 -7.4802 -7.4802 -6.9426 -6.9426 -6.5603 -6.5603 -6.5157 -6.5157 -6.3568 -6.3568 -6.2815 -6.2815 -6.0198 -6.0198 -5.9525 -5.9525 -4.2415 -4.2415 -4.0845 -4.0845 -3.9028 -3.9028 -3.6674 -3.6674 -3.5717 -3.5717 -3.3913 -3.3913 -3.2213 -3.2213 -2.8463 -2.8463 -2.8148 -2.8148 -2.7913 -2.7913 -2.7379 -2.7379 -2.5427 -2.5427 -2.5293 -2.5293 -2.3846 -2.3846 -2.3723 -2.3723 -2.2807 -2.2807 -2.1612 -2.1612 -1.7821 -1.7821 -1.7384 -1.7384 -1.5167 -1.5167 -1.1485 -1.1485 -1.1441 -1.1441 -1.0564 -1.0564 -0.7819 -0.7819 6.2008 6.2008 6.2106 6.2106 7.9346 7.9346 7.9706 7.9706 8.0368 8.0368 8.3794 8.3794 8.8287 8.8287 9.0967 9.0968 9.1301 9.1301 9.1476 9.1476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652 0.1531 ( 12550 PWs) bands (ev): -20.3095 -20.3095 -19.6874 -19.6873 -19.4590 -19.4588 -19.4280 -19.4280 -18.9541 -18.9537 -18.8050 -18.8047 -18.2759 -18.2757 -18.2634 -18.2632 -18.2435 -18.2434 -18.2040 -18.2039 -18.1979 -18.1978 -18.1944 -18.1944 -9.8093 -9.8090 -9.5254 -9.5250 -8.5219 -8.5218 -8.4580 -8.4575 -7.9949 -7.9945 -6.6822 -6.6820 -6.5560 -6.5553 -6.5288 -6.5281 -6.3688 -6.3679 -6.3296 -6.3295 -6.2764 -6.2758 -5.6868 -5.6868 -4.2244 -4.2242 -4.1548 -4.1544 -3.8475 -3.8472 -3.6327 -3.6326 -3.5892 -3.5892 -3.5041 -3.5035 -3.0605 -3.0601 -2.8860 -2.8857 -2.8675 -2.8675 -2.7767 -2.7755 -2.7623 -2.7610 -2.4442 -2.4440 -2.4292 -2.4281 -2.3710 -2.3700 -2.3505 -2.3494 -2.3051 -2.3046 -2.2494 -2.2490 -1.7271 -1.7271 -1.6977 -1.6973 -1.5934 -1.5931 -1.1242 -1.1240 -1.1168 -1.1168 -1.0713 -1.0710 -0.7715 -0.7715 5.2930 5.2930 7.3436 7.3437 8.0382 8.0402 8.0442 8.0454 8.1509 8.1527 8.4109 8.4119 8.5040 8.5041 8.9363 8.9375 9.0506 9.0511 9.1470 9.1476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652 0.4593 ( 12560 PWs) bands (ev): -20.1625 -20.1625 -19.8943 -19.8943 -19.6635 -19.6634 -19.2290 -19.2289 -18.9972 -18.9970 -18.6300 -18.6298 -18.3141 -18.3141 -18.2674 -18.2673 -18.2536 -18.2535 -18.2075 -18.2075 -18.1956 -18.1955 -18.1925 -18.1925 -10.0604 -10.0603 -9.3925 -9.3923 -8.9237 -8.9235 -8.1143 -8.1140 -7.5502 -7.5498 -6.9618 -6.9615 -6.5498 -6.5495 -6.5375 -6.5373 -6.3261 -6.3256 -6.1902 -6.1900 -6.1756 -6.1751 -5.8940 -5.8939 -4.2497 -4.2497 -4.0614 -4.0613 -3.9175 -3.9173 -3.7442 -3.7441 -3.4501 -3.4499 -3.4122 -3.4118 -3.2299 -3.2296 -2.8524 -2.8521 -2.8409 -2.8403 -2.7785 -2.7785 -2.7311 -2.7305 -2.5774 -2.5769 -2.4792 -2.4787 -2.4028 -2.4025 -2.3828 -2.3827 -2.2769 -2.2768 -2.1272 -2.1268 -1.8992 -1.8990 -1.6492 -1.6489 -1.4846 -1.4839 -1.2618 -1.2614 -1.0629 -1.0627 -1.0560 -1.0557 -0.7853 -0.7853 5.9245 5.9245 6.8768 6.8768 7.0833 7.0835 7.9255 7.9257 8.4495 8.4498 8.5492 8.5504 8.9259 8.9260 9.0497 9.0497 9.1412 9.1445 9.2978 9.2981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.3062 ( 12538 PWs) bands (ev): -20.1470 -20.1470 -19.9576 -19.9576 -19.4863 -19.4863 -19.4302 -19.4302 -18.8945 -18.8945 -18.6601 -18.6601 -18.3081 -18.3081 -18.2872 -18.2872 -18.2405 -18.2405 -18.2059 -18.2059 -18.1980 -18.1980 -18.1915 -18.1915 -10.0181 -10.0181 -9.5540 -9.5540 -8.5582 -8.5582 -8.4344 -8.4344 -7.4802 -7.4802 -6.9426 -6.9426 -6.5603 -6.5603 -6.5156 -6.5156 -6.3568 -6.3568 -6.2815 -6.2815 -6.0198 -6.0198 -5.9525 -5.9525 -4.2415 -4.2415 -4.0844 -4.0844 -3.9028 -3.9028 -3.6675 -3.6675 -3.5717 -3.5717 -3.3913 -3.3913 -3.2213 -3.2213 -2.8462 -2.8462 -2.8148 -2.8148 -2.7913 -2.7913 -2.7379 -2.7379 -2.5426 -2.5426 -2.5294 -2.5294 -2.3846 -2.3846 -2.3723 -2.3723 -2.2807 -2.2807 -2.1612 -2.1612 -1.7821 -1.7821 -1.7384 -1.7384 -1.5167 -1.5167 -1.1485 -1.1485 -1.1441 -1.1441 -1.0564 -1.0564 -0.7819 -0.7819 6.2008 6.2008 6.2106 6.2106 7.9346 7.9346 7.9706 7.9706 8.0368 8.0368 8.3794 8.3794 8.8287 8.8287 9.0968 9.0968 9.1301 9.1301 9.1477 9.1477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303 0.0000 ( 12560 PWs) bands (ev): -20.1625 -20.1625 -19.8943 -19.8943 -19.6635 -19.6634 -19.2290 -19.2289 -18.9972 -18.9970 -18.6300 -18.6298 -18.3141 -18.3140 -18.2674 -18.2673 -18.2536 -18.2535 -18.2075 -18.2075 -18.1955 -18.1955 -18.1925 -18.1925 -10.0604 -10.0603 -9.3925 -9.3923 -8.9237 -8.9235 -8.1143 -8.1140 -7.5502 -7.5498 -6.9618 -6.9615 -6.5498 -6.5495 -6.5375 -6.5373 -6.3261 -6.3256 -6.1902 -6.1900 -6.1756 -6.1751 -5.8940 -5.8939 -4.2497 -4.2497 -4.0614 -4.0613 -3.9175 -3.9173 -3.7442 -3.7441 -3.4501 -3.4499 -3.4122 -3.4118 -3.2299 -3.2296 -2.8524 -2.8521 -2.8409 -2.8403 -2.7785 -2.7785 -2.7312 -2.7305 -2.5774 -2.5769 -2.4792 -2.4787 -2.4028 -2.4025 -2.3828 -2.3827 -2.2769 -2.2768 -2.1273 -2.1268 -1.8992 -1.8989 -1.6492 -1.6489 -1.4845 -1.4839 -1.2618 -1.2614 -1.0629 -1.0627 -1.0560 -1.0557 -0.7853 -0.7853 5.9245 5.9245 6.8768 6.8768 7.0833 7.0835 7.9255 7.9257 8.4495 8.4498 8.5492 8.5504 8.9259 8.9260 9.0497 9.0497 9.1412 9.1446 9.2978 9.2981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884 0.1531 ( 12550 PWs) bands (ev): -20.3095 -20.3095 -19.6874 -19.6873 -19.4590 -19.4588 -19.4280 -19.4280 -18.9541 -18.9537 -18.8050 -18.8047 -18.2759 -18.2757 -18.2634 -18.2632 -18.2435 -18.2434 -18.2040 -18.2039 -18.1979 -18.1978 -18.1944 -18.1944 -9.8093 -9.8090 -9.5254 -9.5250 -8.5219 -8.5218 -8.4580 -8.4575 -7.9949 -7.9945 -6.6822 -6.6820 -6.5560 -6.5553 -6.5288 -6.5281 -6.3688 -6.3679 -6.3296 -6.3295 -6.2764 -6.2758 -5.6868 -5.6868 -4.2244 -4.2242 -4.1548 -4.1544 -3.8475 -3.8472 -3.6327 -3.6326 -3.5892 -3.5892 -3.5041 -3.5035 -3.0605 -3.0601 -2.8860 -2.8857 -2.8675 -2.8675 -2.7767 -2.7755 -2.7623 -2.7610 -2.4442 -2.4440 -2.4292 -2.4281 -2.3710 -2.3700 -2.3505 -2.3494 -2.3051 -2.3046 -2.2494 -2.2490 -1.7271 -1.7271 -1.6977 -1.6973 -1.5934 -1.5930 -1.1242 -1.1240 -1.1168 -1.1168 -1.0713 -1.0710 -0.7715 -0.7715 5.2930 5.2930 7.3436 7.3437 8.0382 8.0402 8.0442 8.0454 8.1509 8.1527 8.4109 8.4119 8.5040 8.5041 8.9363 8.9375 9.0506 9.0512 9.1471 9.1476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884 0.4593 ( 12560 PWs) bands (ev): -20.1625 -20.1625 -19.8943 -19.8943 -19.6635 -19.6634 -19.2290 -19.2289 -18.9972 -18.9970 -18.6300 -18.6298 -18.3141 -18.3141 -18.2674 -18.2673 -18.2536 -18.2535 -18.2075 -18.2075 -18.1956 -18.1955 -18.1925 -18.1925 -10.0604 -10.0603 -9.3925 -9.3923 -8.9237 -8.9235 -8.1143 -8.1140 -7.5502 -7.5498 -6.9618 -6.9615 -6.5498 -6.5495 -6.5375 -6.5373 -6.3261 -6.3256 -6.1902 -6.1900 -6.1756 -6.1751 -5.8940 -5.8939 -4.2497 -4.2497 -4.0614 -4.0613 -3.9175 -3.9173 -3.7442 -3.7441 -3.4501 -3.4499 -3.4122 -3.4118 -3.2299 -3.2296 -2.8524 -2.8521 -2.8409 -2.8403 -2.7785 -2.7785 -2.7311 -2.7305 -2.5774 -2.5769 -2.4792 -2.4787 -2.4028 -2.4025 -2.3828 -2.3827 -2.2769 -2.2768 -2.1272 -2.1268 -1.8992 -1.8990 -1.6492 -1.6489 -1.4846 -1.4839 -1.2618 -1.2614 -1.0629 -1.0627 -1.0560 -1.0557 -0.7853 -0.7853 5.9245 5.9245 6.8768 6.8768 7.0833 7.0835 7.9255 7.9257 8.4495 8.4499 8.5492 8.5504 8.9259 8.9260 9.0497 9.0497 9.1412 9.1446 9.2981 9.2984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536 0.3062 ( 12560 PWs) bands (ev): -20.1625 -20.1625 -19.8943 -19.8943 -19.6635 -19.6634 -19.2290 -19.2289 -18.9972 -18.9970 -18.6300 -18.6298 -18.3141 -18.3140 -18.2675 -18.2673 -18.2536 -18.2535 -18.2075 -18.2075 -18.1956 -18.1955 -18.1925 -18.1925 -10.0604 -10.0603 -9.3925 -9.3923 -8.9237 -8.9235 -8.1143 -8.1141 -7.5502 -7.5498 -6.9618 -6.9615 -6.5498 -6.5495 -6.5375 -6.5373 -6.3261 -6.3256 -6.1902 -6.1900 -6.1756 -6.1751 -5.8940 -5.8939 -4.2497 -4.2497 -4.0614 -4.0613 -3.9175 -3.9173 -3.7442 -3.7441 -3.4501 -3.4499 -3.4122 -3.4118 -3.2299 -3.2296 -2.8524 -2.8521 -2.8409 -2.8403 -2.7785 -2.7785 -2.7311 -2.7305 -2.5774 -2.5769 -2.4792 -2.4787 -2.4028 -2.4025 -2.3828 -2.3827 -2.2769 -2.2768 -2.1272 -2.1268 -1.8992 -1.8990 -1.6492 -1.6489 -1.4845 -1.4839 -1.2618 -1.2614 -1.0628 -1.0627 -1.0560 -1.0557 -0.7853 -0.7853 5.9245 5.9245 6.8768 6.8768 7.0833 7.0834 7.9255 7.9257 8.4495 8.4498 8.5492 8.5504 8.9259 8.9260 9.0497 9.0497 9.1412 9.1445 9.2978 9.2982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536 0.6124 ( 12532 PWs) bands (ev): -19.9580 -19.9580 -19.9580 -19.9580 -19.9568 -19.9568 -18.8960 -18.8960 -18.8959 -18.8959 -18.8915 -18.8915 -18.2909 -18.2909 -18.2838 -18.2838 -18.2838 -18.2838 -18.2123 -18.2123 -18.1920 -18.1920 -18.1920 -18.1920 -9.5528 -9.5528 -9.5528 -9.5528 -9.5502 -9.5502 -7.4721 -7.4721 -7.4721 -7.4721 -7.4648 -7.4648 -6.5748 -6.5748 -6.5748 -6.5748 -6.1392 -6.1392 -6.1103 -6.1103 -6.1051 -6.1051 -6.1051 -6.1051 -4.0821 -4.0821 -4.0800 -4.0800 -4.0800 -4.0800 -3.8638 -3.8638 -3.3131 -3.3131 -3.3131 -3.3131 -3.3097 -3.3097 -2.8702 -2.8702 -2.8701 -2.8701 -2.7043 -2.7043 -2.6944 -2.6944 -2.6944 -2.6944 -2.4315 -2.4315 -2.4278 -2.4278 -2.4277 -2.4277 -2.0957 -2.0957 -2.0955 -2.0955 -2.0955 -2.0955 -1.3655 -1.3654 -1.3654 -1.3654 -1.3577 -1.3577 -1.1948 -1.1948 -1.1947 -1.1947 -0.8015 -0.8015 6.5744 6.5744 6.8413 6.8413 6.8413 6.8413 6.8437 6.8437 9.1213 9.1213 9.1213 9.1213 9.1346 9.1346 9.2329 9.2353 9.2376 9.2376 9.2376 9.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536-0.0000 ( 12522 PWs) bands (ev): -20.2351 -20.2351 -19.7956 -19.7956 -19.4303 -19.4303 -19.4302 -19.4302 -19.1703 -19.1703 -18.5395 -18.5395 -18.3241 -18.3241 -18.2442 -18.2442 -18.2380 -18.2380 -18.2020 -18.2020 -18.1978 -18.1978 -18.1951 -18.1951 -10.2541 -10.2541 -9.1201 -9.1201 -8.5623 -8.5623 -8.5618 -8.5618 -7.6771 -7.6771 -6.7278 -6.7278 -6.5213 -6.5213 -6.5147 -6.5147 -6.4109 -6.4109 -6.2623 -6.2623 -6.2615 -6.2615 -5.8018 -5.8018 -4.3183 -4.3183 -4.0393 -4.0393 -3.8505 -3.8505 -3.5713 -3.5713 -3.5648 -3.5648 -3.5078 -3.5078 -3.1886 -3.1886 -2.8633 -2.8633 -2.8489 -2.8489 -2.7887 -2.7887 -2.7465 -2.7465 -2.5019 -2.5019 -2.4997 -2.4997 -2.3839 -2.3839 -2.3687 -2.3687 -2.3643 -2.3643 -2.1394 -2.1394 -1.8032 -1.8032 -1.7981 -1.7981 -1.5723 -1.5723 -1.2703 -1.2703 -0.9684 -0.9684 -0.9632 -0.9632 -0.7684 -0.7684 5.6159 5.6159 7.2476 7.2476 7.7014 7.7014 7.7435 7.7435 7.7456 7.7456 8.9049 8.9049 8.9204 8.9204 8.9261 8.9261 8.9409 8.9409 9.3393 9.3394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.1531 ( 12560 PWs) bands (ev): -20.1625 -20.1625 -19.8943 -19.8943 -19.6635 -19.6634 -19.2290 -19.2289 -18.9972 -18.9970 -18.6300 -18.6299 -18.3141 -18.3140 -18.2674 -18.2673 -18.2536 -18.2535 -18.2075 -18.2075 -18.1956 -18.1955 -18.1925 -18.1925 -10.0604 -10.0603 -9.3925 -9.3923 -8.9237 -8.9235 -8.1143 -8.1141 -7.5502 -7.5498 -6.9618 -6.9615 -6.5498 -6.5495 -6.5375 -6.5373 -6.3261 -6.3256 -6.1902 -6.1900 -6.1756 -6.1751 -5.8940 -5.8939 -4.2497 -4.2497 -4.0614 -4.0613 -3.9175 -3.9173 -3.7442 -3.7441 -3.4501 -3.4499 -3.4122 -3.4118 -3.2299 -3.2296 -2.8524 -2.8521 -2.8409 -2.8403 -2.7786 -2.7785 -2.7311 -2.7305 -2.5774 -2.5769 -2.4792 -2.4787 -2.4028 -2.4025 -2.3828 -2.3827 -2.2769 -2.2768 -2.1272 -2.1268 -1.8992 -1.8989 -1.6492 -1.6489 -1.4846 -1.4839 -1.2618 -1.2614 -1.0629 -1.0627 -1.0560 -1.0557 -0.7853 -0.7853 5.9245 5.9245 6.8768 6.8768 7.0833 7.0835 7.9255 7.9257 8.4495 8.4498 8.5492 8.5504 8.9259 8.9260 9.0497 9.0498 9.1412 9.1445 9.2981 9.2983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.7655 ( 12550 PWs) bands (ev): -20.0813 -20.0812 -19.9733 -19.9732 -19.4601 -19.4600 -19.4324 -19.4324 -19.2144 -19.2143 -18.3842 -18.3841 -18.3546 -18.3546 -18.2520 -18.2519 -18.2368 -18.2367 -18.2028 -18.2028 -18.1985 -18.1983 -18.1931 -18.1931 -10.4829 -10.4829 -8.9980 -8.9978 -8.6004 -8.6003 -8.5508 -8.5504 -7.2534 -7.2527 -6.9769 -6.9762 -6.5000 -6.4999 -6.4812 -6.4806 -6.4109 -6.4100 -6.2206 -6.2198 -6.0931 -6.0930 -6.0491 -6.0489 -4.3683 -4.3683 -3.9392 -3.9392 -3.8793 -3.8792 -3.5772 -3.5768 -3.5272 -3.5264 -3.4124 -3.4122 -3.3441 -3.3432 -2.8262 -2.8246 -2.8144 -2.8110 -2.8007 -2.8004 -2.7249 -2.7233 -2.6098 -2.6052 -2.6026 -2.5994 -2.4053 -2.4051 -2.3945 -2.3928 -2.3718 -2.3705 -2.0432 -2.0426 -1.8944 -1.8935 -1.8850 -1.8846 -1.4867 -1.4858 -1.3861 -1.3853 -0.8915 -0.8912 -0.8800 -0.8798 -0.7758 -0.7758 6.4043 6.4043 6.5033 6.5033 7.2534 7.2535 7.5955 7.5956 8.1554 8.1566 8.2664 8.2674 9.0733 9.0748 9.0926 9.0944 9.1252 9.1261 9.1702 9.1707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.0000 ( 12550 PWs) bands (ev): -20.3095 -20.3095 -19.6874 -19.6873 -19.4590 -19.4588 -19.4280 -19.4280 -18.9541 -18.9537 -18.8050 -18.8047 -18.2759 -18.2757 -18.2634 -18.2632 -18.2435 -18.2434 -18.2040 -18.2039 -18.1979 -18.1978 -18.1944 -18.1944 -9.8093 -9.8090 -9.5254 -9.5250 -8.5219 -8.5218 -8.4580 -8.4575 -7.9949 -7.9944 -6.6822 -6.6820 -6.5560 -6.5553 -6.5289 -6.5281 -6.3688 -6.3679 -6.3296 -6.3295 -6.2764 -6.2758 -5.6868 -5.6868 -4.2244 -4.2242 -4.1548 -4.1545 -3.8475 -3.8472 -3.6327 -3.6326 -3.5892 -3.5892 -3.5041 -3.5035 -3.0605 -3.0601 -2.8860 -2.8857 -2.8675 -2.8675 -2.7768 -2.7756 -2.7623 -2.7609 -2.4442 -2.4440 -2.4292 -2.4281 -2.3710 -2.3700 -2.3505 -2.3494 -2.3052 -2.3046 -2.2493 -2.2490 -1.7271 -1.7271 -1.6977 -1.6973 -1.5934 -1.5931 -1.1242 -1.1240 -1.1168 -1.1168 -1.0713 -1.0710 -0.7715 -0.7715 5.2930 5.2930 7.3436 7.3437 8.0382 8.0402 8.0442 8.0454 8.1509 8.1527 8.4109 8.4119 8.5040 8.5041 8.9363 8.9375 9.0506 9.0511 9.1471 9.1476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.3062 ( 12522 PWs) bands (ev): -20.2351 -20.2351 -19.7956 -19.7956 -19.4303 -19.4303 -19.4302 -19.4302 -19.1703 -19.1703 -18.5395 -18.5395 -18.3241 -18.3241 -18.2442 -18.2442 -18.2380 -18.2380 -18.2020 -18.2020 -18.1978 -18.1978 -18.1951 -18.1951 -10.2541 -10.2541 -9.1201 -9.1201 -8.5623 -8.5623 -8.5618 -8.5618 -7.6771 -7.6771 -6.7278 -6.7278 -6.5213 -6.5213 -6.5147 -6.5147 -6.4108 -6.4108 -6.2624 -6.2623 -6.2615 -6.2615 -5.8018 -5.8018 -4.3183 -4.3183 -4.0393 -4.0393 -3.8505 -3.8505 -3.5713 -3.5713 -3.5648 -3.5648 -3.5078 -3.5078 -3.1886 -3.1886 -2.8633 -2.8633 -2.8489 -2.8489 -2.7887 -2.7887 -2.7465 -2.7465 -2.5019 -2.5018 -2.4997 -2.4997 -2.3839 -2.3839 -2.3687 -2.3687 -2.3643 -2.3642 -2.1394 -2.1394 -1.8032 -1.8032 -1.7981 -1.7981 -1.5723 -1.5723 -1.2703 -1.2703 -0.9684 -0.9684 -0.9632 -0.9632 -0.7684 -0.7684 5.6159 5.6159 7.2476 7.2476 7.7014 7.7014 7.7435 7.7435 7.7456 7.7456 8.9049 8.9049 8.9204 8.9204 8.9261 8.9261 8.9409 8.9409 9.3393 9.3394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768-0.6124 ( 12550 PWs) bands (ev): -20.0813 -20.0812 -19.9733 -19.9732 -19.4601 -19.4600 -19.4324 -19.4324 -19.2144 -19.2143 -18.3842 -18.3841 -18.3546 -18.3546 -18.2520 -18.2519 -18.2368 -18.2367 -18.2028 -18.2028 -18.1985 -18.1984 -18.1931 -18.1931 -10.4829 -10.4829 -8.9981 -8.9978 -8.6004 -8.6003 -8.5508 -8.5504 -7.2534 -7.2527 -6.9769 -6.9762 -6.4999 -6.4998 -6.4812 -6.4806 -6.4109 -6.4100 -6.2206 -6.2198 -6.0931 -6.0930 -6.0491 -6.0489 -4.3683 -4.3683 -3.9393 -3.9392 -3.8793 -3.8792 -3.5772 -3.5768 -3.5272 -3.5264 -3.4125 -3.4122 -3.3441 -3.3432 -2.8262 -2.8246 -2.8144 -2.8110 -2.8007 -2.8004 -2.7249 -2.7233 -2.6098 -2.6052 -2.6026 -2.5994 -2.4053 -2.4051 -2.3945 -2.3928 -2.3718 -2.3705 -2.0432 -2.0426 -1.8945 -1.8935 -1.8850 -1.8846 -1.4868 -1.4858 -1.3861 -1.3853 -0.8915 -0.8913 -0.8800 -0.8798 -0.7758 -0.7758 6.4043 6.4043 6.5033 6.5033 7.2534 7.2535 7.5955 7.5956 8.1554 8.1566 8.2664 8.2674 9.0733 9.0748 9.0926 9.0944 9.1252 9.1261 9.1702 9.1707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768-0.3062 ( 12538 PWs) bands (ev): -20.1470 -20.1470 -19.9576 -19.9576 -19.4863 -19.4863 -19.4302 -19.4302 -18.8945 -18.8945 -18.6601 -18.6601 -18.3081 -18.3081 -18.2872 -18.2872 -18.2405 -18.2405 -18.2059 -18.2059 -18.1980 -18.1980 -18.1915 -18.1915 -10.0181 -10.0181 -9.5540 -9.5540 -8.5582 -8.5582 -8.4344 -8.4344 -7.4802 -7.4802 -6.9426 -6.9426 -6.5603 -6.5603 -6.5156 -6.5156 -6.3568 -6.3568 -6.2815 -6.2815 -6.0198 -6.0198 -5.9525 -5.9525 -4.2415 -4.2415 -4.0844 -4.0844 -3.9028 -3.9028 -3.6675 -3.6675 -3.5717 -3.5717 -3.3913 -3.3913 -3.2213 -3.2213 -2.8463 -2.8463 -2.8148 -2.8148 -2.7913 -2.7913 -2.7379 -2.7379 -2.5426 -2.5426 -2.5294 -2.5294 -2.3846 -2.3846 -2.3723 -2.3723 -2.2807 -2.2807 -2.1612 -2.1612 -1.7821 -1.7821 -1.7384 -1.7384 -1.5167 -1.5167 -1.1485 -1.1485 -1.1441 -1.1441 -1.0564 -1.0564 -0.7819 -0.7819 6.2008 6.2008 6.2106 6.2106 7.9346 7.9346 7.9706 7.9706 8.0368 8.0368 8.3794 8.3794 8.8287 8.8287 9.0968 9.0968 9.1301 9.1301 9.1476 9.1476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768 0.0000 ( 12560 PWs) bands (ev): -20.1625 -20.1625 -19.8943 -19.8943 -19.6635 -19.6634 -19.2290 -19.2289 -18.9972 -18.9970 -18.6300 -18.6298 -18.3141 -18.3140 -18.2674 -18.2673 -18.2536 -18.2535 -18.2075 -18.2075 -18.1956 -18.1955 -18.1925 -18.1925 -10.0604 -10.0603 -9.3925 -9.3923 -8.9237 -8.9235 -8.1143 -8.1140 -7.5502 -7.5498 -6.9618 -6.9615 -6.5498 -6.5495 -6.5375 -6.5373 -6.3261 -6.3256 -6.1902 -6.1900 -6.1756 -6.1751 -5.8940 -5.8939 -4.2497 -4.2497 -4.0614 -4.0613 -3.9175 -3.9173 -3.7442 -3.7441 -3.4501 -3.4499 -3.4122 -3.4118 -3.2299 -3.2296 -2.8524 -2.8521 -2.8409 -2.8403 -2.7785 -2.7785 -2.7312 -2.7305 -2.5774 -2.5769 -2.4792 -2.4787 -2.4028 -2.4025 -2.3828 -2.3827 -2.2769 -2.2768 -2.1273 -2.1268 -1.8992 -1.8989 -1.6492 -1.6489 -1.4845 -1.4839 -1.2618 -1.2614 -1.0629 -1.0627 -1.0560 -1.0557 -0.7853 -0.7853 5.9245 5.9245 6.8768 6.8768 7.0833 7.0835 7.9255 7.9257 8.4495 8.4498 8.5492 8.5504 8.9259 8.9260 9.0497 9.0497 9.1412 9.1445 9.2978 9.2978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0884-0.1531 ( 12560 PWs) bands (ev): -20.1625 -20.1625 -19.8943 -19.8943 -19.6635 -19.6634 -19.2290 -19.2289 -18.9972 -18.9970 -18.6300 -18.6299 -18.3141 -18.3140 -18.2674 -18.2673 -18.2536 -18.2535 -18.2075 -18.2075 -18.1956 -18.1955 -18.1925 -18.1925 -10.0604 -10.0603 -9.3925 -9.3923 -8.9237 -8.9235 -8.1143 -8.1141 -7.5502 -7.5498 -6.9618 -6.9615 -6.5498 -6.5495 -6.5375 -6.5373 -6.3261 -6.3256 -6.1902 -6.1900 -6.1756 -6.1751 -5.8940 -5.8939 -4.2497 -4.2497 -4.0614 -4.0613 -3.9175 -3.9173 -3.7442 -3.7441 -3.4501 -3.4499 -3.4122 -3.4118 -3.2299 -3.2296 -2.8524 -2.8521 -2.8409 -2.8403 -2.7786 -2.7785 -2.7311 -2.7305 -2.5774 -2.5769 -2.4792 -2.4787 -2.4028 -2.4025 -2.3828 -2.3827 -2.2769 -2.2768 -2.1272 -2.1268 -1.8992 -1.8989 -1.6492 -1.6489 -1.4846 -1.4839 -1.2618 -1.2614 -1.0629 -1.0627 -1.0560 -1.0557 -0.7853 -0.7853 5.9245 5.9245 6.8768 6.8768 7.0833 7.0834 7.9255 7.9257 8.4495 8.4499 8.5492 8.5504 8.9259 8.9260 9.0497 9.0498 9.1412 9.1445 9.2981 9.2985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0884-0.7655 ( 12550 PWs) bands (ev): -20.0813 -20.0812 -19.9733 -19.9732 -19.4601 -19.4600 -19.4324 -19.4324 -19.2144 -19.2143 -18.3842 -18.3841 -18.3546 -18.3546 -18.2520 -18.2519 -18.2368 -18.2367 -18.2028 -18.2028 -18.1985 -18.1983 -18.1931 -18.1931 -10.4829 -10.4829 -8.9980 -8.9978 -8.6004 -8.6003 -8.5508 -8.5504 -7.2534 -7.2527 -6.9769 -6.9762 -6.5000 -6.4999 -6.4812 -6.4806 -6.4109 -6.4100 -6.2206 -6.2198 -6.0931 -6.0930 -6.0491 -6.0489 -4.3683 -4.3683 -3.9392 -3.9392 -3.8793 -3.8792 -3.5772 -3.5768 -3.5272 -3.5264 -3.4124 -3.4122 -3.3441 -3.3432 -2.8262 -2.8246 -2.8144 -2.8110 -2.8007 -2.8004 -2.7249 -2.7233 -2.6098 -2.6052 -2.6026 -2.5994 -2.4053 -2.4051 -2.3945 -2.3928 -2.3718 -2.3705 -2.0432 -2.0426 -1.8944 -1.8935 -1.8850 -1.8846 -1.4867 -1.4858 -1.3861 -1.3853 -0.8915 -0.8912 -0.8800 -0.8798 -0.7758 -0.7758 6.4043 6.4043 6.5033 6.5033 7.2534 7.2535 7.5955 7.5956 8.1554 8.1566 8.2664 8.2674 9.0733 9.0748 9.0926 9.0944 9.1252 9.1261 9.1702 9.1707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.6124 ( 12538 PWs) bands (ev): -20.1470 -20.1470 -19.9577 -19.9577 -19.4863 -19.4863 -19.4302 -19.4302 -18.8945 -18.8945 -18.6601 -18.6601 -18.3081 -18.3081 -18.2872 -18.2872 -18.2404 -18.2404 -18.2059 -18.2059 -18.1980 -18.1980 -18.1915 -18.1915 -10.0181 -10.0181 -9.5540 -9.5540 -8.5582 -8.5582 -8.4344 -8.4344 -7.4802 -7.4802 -6.9426 -6.9426 -6.5603 -6.5603 -6.5157 -6.5157 -6.3568 -6.3568 -6.2815 -6.2815 -6.0198 -6.0198 -5.9525 -5.9525 -4.2415 -4.2415 -4.0845 -4.0845 -3.9028 -3.9028 -3.6675 -3.6675 -3.5717 -3.5717 -3.3913 -3.3913 -3.2213 -3.2213 -2.8462 -2.8462 -2.8148 -2.8148 -2.7913 -2.7913 -2.7379 -2.7379 -2.5426 -2.5426 -2.5294 -2.5294 -2.3846 -2.3846 -2.3723 -2.3723 -2.2808 -2.2808 -2.1612 -2.1612 -1.7821 -1.7821 -1.7384 -1.7384 -1.5167 -1.5167 -1.1485 -1.1485 -1.1441 -1.1441 -1.0564 -1.0564 -0.7819 -0.7819 6.2008 6.2008 6.2106 6.2106 7.9346 7.9346 7.9706 7.9706 8.0368 8.0368 8.3794 8.3794 8.8287 8.8287 9.0968 9.0968 9.1301 9.1301 9.1476 9.1476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.3062 ( 12550 PWs) bands (ev): -20.0813 -20.0812 -19.9733 -19.9732 -19.4601 -19.4600 -19.4324 -19.4324 -19.2144 -19.2143 -18.3842 -18.3841 -18.3546 -18.3546 -18.2520 -18.2519 -18.2368 -18.2367 -18.2028 -18.2028 -18.1985 -18.1983 -18.1931 -18.1931 -10.4829 -10.4829 -8.9980 -8.9978 -8.6004 -8.6003 -8.5508 -8.5504 -7.2534 -7.2527 -6.9769 -6.9762 -6.4999 -6.4998 -6.4812 -6.4806 -6.4109 -6.4100 -6.2206 -6.2198 -6.0931 -6.0930 -6.0491 -6.0489 -4.3683 -4.3683 -3.9393 -3.9392 -3.8793 -3.8792 -3.5772 -3.5768 -3.5272 -3.5264 -3.4124 -3.4122 -3.3441 -3.3432 -2.8262 -2.8246 -2.8144 -2.8110 -2.8007 -2.8004 -2.7249 -2.7233 -2.6098 -2.6052 -2.6026 -2.5994 -2.4053 -2.4051 -2.3945 -2.3928 -2.3718 -2.3706 -2.0432 -2.0426 -1.8944 -1.8935 -1.8850 -1.8846 -1.4868 -1.4858 -1.3861 -1.3853 -0.8915 -0.8913 -0.8800 -0.8798 -0.7758 -0.7758 6.4043 6.4043 6.5033 6.5033 7.2534 7.2535 7.5955 7.5956 8.1554 8.1566 8.2664 8.2674 9.0733 9.0748 9.0926 9.0944 9.1252 9.1261 9.1702 9.1707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-1.2247 ( 12646 PWs) bands (ev): -19.9877 -19.9877 -19.9876 -19.9876 -19.4356 -19.4356 -19.4356 -19.4356 -19.4329 -19.4329 -18.3818 -18.3818 -18.2442 -18.2442 -18.2299 -18.2299 -18.2299 -18.2299 -18.2005 -18.2005 -18.2004 -18.2004 -18.1931 -18.1931 -10.7324 -10.7324 -8.6423 -8.6423 -8.6423 -8.6423 -8.6361 -8.6361 -7.0163 -7.0163 -7.0162 -7.0162 -6.4461 -6.4461 -6.4391 -6.4391 -6.4391 -6.4391 -6.1836 -6.1836 -6.1836 -6.1836 -6.1778 -6.1778 -4.4390 -4.4390 -3.8485 -3.8485 -3.8485 -3.8485 -3.4737 -3.4737 -3.4737 -3.4737 -3.4605 -3.4605 -3.4171 -3.4171 -2.8174 -2.8174 -2.8073 -2.8073 -2.8073 -2.8073 -2.7133 -2.7133 -2.7133 -2.7133 -2.6996 -2.6996 -2.4242 -2.4242 -2.4242 -2.4242 -2.4152 -2.4152 -1.9793 -1.9793 -1.9657 -1.9657 -1.9657 -1.9657 -1.4715 -1.4715 -1.4715 -1.4715 -0.7819 -0.7819 -0.7648 -0.7648 -0.7647 -0.7647 6.6957 6.6957 7.1676 7.1676 7.1676 7.1676 7.4060 7.4060 7.4060 7.4060 7.4097 7.4097 9.0492 9.0492 9.0784 9.0784 9.0784 9.0784 9.9579 9.9590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.3853 ev ! total energy = -459.32080553 Ry Harris-Foulkes estimate = -459.32080553 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -499.88647009 Ry hartree contribution = 290.07323602 Ry xc contribution = -129.81885618 Ry ewald contribution = -119.68871527 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file SiO2.save init_run : 11.22s CPU 5.96s WALL ( 1 calls) electrons : 525.82s CPU 338.86s WALL ( 1 calls) Called by init_run: wfcinit : 10.00s CPU 5.24s WALL ( 1 calls) potinit : 0.15s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 428.07s CPU 284.16s WALL ( 22 calls) sum_band : 87.28s CPU 46.26s WALL ( 22 calls) v_of_rho : 0.68s CPU 0.35s WALL ( 23 calls) v_h : 0.05s CPU 0.03s WALL ( 23 calls) v_xc : 0.62s CPU 0.32s WALL ( 23 calls) newd : 8.99s CPU 5.03s WALL ( 23 calls) mix_rho : 0.55s CPU 0.28s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.13s CPU 0.63s WALL ( 1080 calls) cegterg : 412.37s CPU 276.06s WALL ( 528 calls) Called by sum_band: sum_band:bec : 15.08s CPU 7.65s WALL ( 528 calls) addusdens : 2.47s CPU 1.68s WALL ( 22 calls) Called by *egterg: h_psi : 272.92s CPU 167.00s WALL ( 2340 calls) s_psi : 26.79s CPU 16.35s WALL ( 2340 calls) g_psi : 0.32s CPU 0.23s WALL ( 1788 calls) cdiaghg : 76.34s CPU 65.07s WALL ( 2316 calls) cegterg:over : 15.02s CPU 12.25s WALL ( 1788 calls) cegterg:upda : 12.54s CPU 8.71s WALL ( 1788 calls) cegterg:last : 2.92s CPU 2.80s WALL ( 528 calls) cdiaghg:chol : 3.39s CPU 2.94s WALL ( 2316 calls) cdiaghg:inve : 2.27s CPU 2.03s WALL ( 2316 calls) cdiaghg:para : 4.78s CPU 4.34s WALL ( 4632 calls) Called by h_psi: h_psi:vloc : 212.63s CPU 130.10s WALL ( 2340 calls) h_psi:vnl : 59.51s CPU 36.44s WALL ( 2340 calls) add_vuspsi : 32.32s CPU 19.53s WALL ( 2340 calls) General routines calbec : 40.76s CPU 23.82s WALL ( 2868 calls) fft : 1.78s CPU 0.93s WALL ( 697 calls) ffts : 0.14s CPU 0.08s WALL ( 180 calls) fftw : 245.21s CPU 146.48s WALL ( 780624 calls) interpolate : 0.55s CPU 0.29s WALL ( 180 calls) Parallel routines fft_scatter : 191.48s CPU 115.89s WALL ( 781501 calls) PWSCF : 9m 5.32s CPU 6m 6.28s WALL This run was terminated on: 17:19:20 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=