Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:24: 5 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 79 46 13 6357 2796 425 Max 80 47 14 6370 2820 432 Sum 2873 1669 483 229111 101191 15395 bravais-lattice index = 14 lattice parameter (alat) = 10.5944 a.u. unit-cell volume = 2327.5249 (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)= 10.594377 celldm(2)= 1.000000 celldm(3)= 1.968079 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.104287 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.104287 0.994547 0.000000 ) a(3) = ( 0.000000 0.000000 1.968079 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.104859 -0.000000 ) b(2) = ( 0.000000 1.005483 -0.000000 ) b(3) = ( 0.000000 0.000000 0.508110 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.4478565 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4972736 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5521435 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4972736 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1693699), wk = 0.0416667 k( 3) = ( 0.0000000 0.2513707 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2513707 0.1693699), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5027413 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5027413 0.1693699), wk = 0.0416667 k( 7) = ( 0.2500000 0.0262147 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0262147 0.1693699), wk = 0.0833333 k( 9) = ( 0.2500000 0.2775854 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2775854 0.1693699), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4765266 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4765266 0.1693699), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2251560 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2251560 0.1693699), wk = 0.0833333 k( 15) = ( -0.5000000 -0.0524294 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.0524294 0.1693699), wk = 0.0416667 k( 17) = ( -0.5000000 0.1989413 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.1989413 0.1693699), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5551707 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5551707 0.1693699), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 229111 G-vectors FFT dimensions: ( 64, 64, 120) Smooth grid: 101191 G-vectors FFT dimensions: ( 48, 48, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.68 Mb ( 714, 154) NL pseudopotentials 2.70 Mb ( 357, 496) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.05 Mb ( 6364) G-vector shells 0.02 Mb ( 3123) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.71 Mb ( 714, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.33 Mb ( 496, 2, 154) Arrays for rho mixing 2.00 Mb ( 16384, 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 10.3 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 37.4 secs total energy = -609.18870089 Ry Harris-Foulkes estimate = -614.08317114 Ry estimated scf accuracy < 6.88139672 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-03, avg # of iterations = 3.1 total cpu time spent up to now is 63.4 secs total energy = -611.15336168 Ry Harris-Foulkes estimate = -613.62662830 Ry estimated scf accuracy < 4.88680181 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 1.0 total cpu time spent up to now is 78.5 secs total energy = -611.15164379 Ry Harris-Foulkes estimate = -611.56864876 Ry estimated scf accuracy < 0.63105834 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 5.2 total cpu time spent up to now is 112.8 secs total energy = -612.15881751 Ry Harris-Foulkes estimate = -612.66640869 Ry estimated scf accuracy < 1.65889278 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 128.1 secs total energy = -612.00954990 Ry Harris-Foulkes estimate = -612.20006427 Ry estimated scf accuracy < 0.69349754 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 2.1 total cpu time spent up to now is 147.5 secs total energy = -612.15842164 Ry Harris-Foulkes estimate = -612.15511125 Ry estimated scf accuracy < 0.03616406 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.83E-05, avg # of iterations = 12.7 total cpu time spent up to now is 180.2 secs total energy = -612.15489083 Ry Harris-Foulkes estimate = -612.16280963 Ry estimated scf accuracy < 0.04554080 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-05, avg # of iterations = 4.4 total cpu time spent up to now is 198.6 secs total energy = -612.14668884 Ry Harris-Foulkes estimate = -612.15579205 Ry estimated scf accuracy < 0.02728924 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-05, avg # of iterations = 3.3 total cpu time spent up to now is 218.0 secs total energy = -612.14952605 Ry Harris-Foulkes estimate = -612.15060006 Ry estimated scf accuracy < 0.00295104 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 7.2 total cpu time spent up to now is 254.1 secs total energy = -612.15095983 Ry Harris-Foulkes estimate = -612.15097061 Ry estimated scf accuracy < 0.00007256 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-08, avg # of iterations = 3.9 total cpu time spent up to now is 275.2 secs total energy = -612.15097636 Ry Harris-Foulkes estimate = -612.15099394 Ry estimated scf accuracy < 0.00005307 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 290.4 secs total energy = -612.15097071 Ry Harris-Foulkes estimate = -612.15097777 Ry estimated scf accuracy < 0.00002406 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 1.1 total cpu time spent up to now is 305.6 secs total energy = -612.15096919 Ry Harris-Foulkes estimate = -612.15097173 Ry estimated scf accuracy < 0.00001062 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-09, avg # of iterations = 3.5 total cpu time spent up to now is 326.6 secs total energy = -612.15097158 Ry Harris-Foulkes estimate = -612.15097113 Ry estimated scf accuracy < 0.00000382 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 3.0 total cpu time spent up to now is 343.9 secs total energy = -612.15096924 Ry Harris-Foulkes estimate = -612.15097181 Ry estimated scf accuracy < 0.00000475 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 3.7 total cpu time spent up to now is 372.3 secs total energy = -612.15097231 Ry Harris-Foulkes estimate = -612.15097370 Ry estimated scf accuracy < 0.00001058 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 1.0 total cpu time spent up to now is 387.8 secs total energy = -612.15097087 Ry Harris-Foulkes estimate = -612.15097234 Ry estimated scf accuracy < 0.00000796 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 2.0 total cpu time spent up to now is 404.0 secs total energy = -612.15096920 Ry Harris-Foulkes estimate = -612.15097109 Ry estimated scf accuracy < 0.00000372 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-09, avg # of iterations = 4.1 total cpu time spent up to now is 427.4 secs total energy = -612.15097021 Ry Harris-Foulkes estimate = -612.15097022 Ry estimated scf accuracy < 0.00000010 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-11, avg # of iterations = 3.9 total cpu time spent up to now is 451.3 secs total energy = -612.15097020 Ry Harris-Foulkes estimate = -612.15097024 Ry estimated scf accuracy < 0.00000009 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-11, avg # of iterations = 1.1 total cpu time spent up to now is 466.5 secs total energy = -612.15097020 Ry Harris-Foulkes estimate = -612.15097020 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 3.4 total cpu time spent up to now is 487.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12703 PWs) bands (ev): -18.2087 -18.2087 -17.7319 -17.7319 -17.6891 -17.6891 -17.0021 -17.0021 -16.9150 -16.9150 -16.7559 -16.7559 -16.3321 -16.3321 -16.3204 -16.3204 -16.2576 -16.2576 -16.1208 -16.1208 -16.1003 -16.1003 -15.9602 -15.9602 -15.9244 -15.9244 -15.5912 -15.5912 -15.5636 -15.5636 -15.4881 -15.4881 -8.3176 -8.3176 -7.5920 -7.5920 -6.8398 -6.8398 -6.2104 -6.2104 -5.8054 -5.8054 -5.5147 -5.5147 -4.7453 -4.7453 -4.5687 -4.5687 -4.4229 -4.4229 -4.1550 -4.1550 -3.9870 -3.9870 -3.9706 -3.9706 -3.9356 -3.9356 -3.8444 -3.8444 -3.3068 -3.3068 -3.2944 -3.2944 -2.3681 -2.3681 -2.2478 -2.2478 -1.5525 -1.5525 -1.5185 -1.5185 -1.2120 -1.2120 -1.1180 -1.1180 -1.0836 -1.0836 -1.0557 -1.0557 -0.9222 -0.9222 -0.9194 -0.9194 -0.8368 -0.8368 -0.6817 -0.6817 -0.5699 -0.5699 -0.4622 -0.4622 -0.3997 -0.3997 -0.3876 -0.3876 -0.3014 -0.3014 -0.1898 -0.1898 -0.1689 -0.1689 -0.0438 -0.0438 0.2111 0.2111 0.2965 0.2965 0.6505 0.6505 0.8873 0.8873 0.9281 0.9281 0.9750 0.9750 1.1356 1.1356 1.2344 1.2344 1.3870 1.3870 1.3917 1.3917 1.7197 1.7197 2.2146 2.2146 6.8504 6.8504 8.4033 8.4033 8.4097 8.4097 9.1569 9.1569 9.6004 9.6004 9.7328 9.7328 10.4011 10.4011 10.4191 10.4191 10.5284 10.5284 10.6672 10.6672 10.6934 10.6934 11.0179 11.0179 11.0411 11.0411 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 0.1694 ( 12686 PWs) bands (ev): -18.1494 -18.1494 -17.9777 -17.9777 -17.3846 -17.3846 -17.0693 -17.0693 -16.9560 -16.9560 -16.8395 -16.8395 -16.3283 -16.3283 -16.3216 -16.3216 -16.1527 -16.1527 -16.1161 -16.1161 -16.1055 -16.1055 -15.9926 -15.9926 -15.8606 -15.8606 -15.6946 -15.6946 -15.5189 -15.5189 -15.4949 -15.4949 -8.1821 -8.1821 -7.8451 -7.8451 -6.6121 -6.6121 -6.3236 -6.3236 -5.7362 -5.7362 -5.5908 -5.5908 -4.6891 -4.6891 -4.5814 -4.5814 -4.4123 -4.4123 -4.2680 -4.2680 -3.9617 -3.9617 -3.9425 -3.9425 -3.9163 -3.9163 -3.8891 -3.8891 -3.2929 -3.2929 -3.2865 -3.2865 -2.3386 -2.3386 -2.2829 -2.2829 -1.4703 -1.4703 -1.4447 -1.4447 -1.1884 -1.1884 -1.1414 -1.1414 -1.1270 -1.1270 -1.0950 -1.0950 -0.9869 -0.9869 -0.8394 -0.8394 -0.8209 -0.8209 -0.6587 -0.6587 -0.6539 -0.6539 -0.6133 -0.6133 -0.3924 -0.3924 -0.2780 -0.2780 -0.2144 -0.2144 -0.1250 -0.1250 -0.0885 -0.0885 0.1414 0.1414 0.1549 0.1549 0.1855 0.1855 0.2893 0.2893 0.6190 0.6190 0.9852 0.9852 1.0158 1.0158 1.2506 1.2506 1.3661 1.3661 1.3690 1.3690 1.5906 1.5906 1.7034 1.7034 2.0759 2.0759 7.0782 7.0782 7.6557 7.6557 9.1334 9.1334 9.2992 9.2992 9.6385 9.6385 9.6881 9.6881 10.3900 10.3900 10.4181 10.4181 10.4201 10.4201 10.6610 10.6610 10.8036 10.8036 10.9713 10.9713 11.0117 11.0119 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 0.2514-0.0000 ( 12679 PWs) bands (ev): -18.1188 -18.1188 -17.7343 -17.7343 -17.6156 -17.6156 -17.2213 -17.2213 -16.9768 -16.9768 -16.6288 -16.6288 -16.5777 -16.5777 -16.2543 -16.2543 -16.2309 -16.2309 -16.1254 -16.1254 -15.9640 -15.9640 -15.9590 -15.9590 -15.8538 -15.8538 -15.6495 -15.6495 -15.5669 -15.5669 -15.5251 -15.5251 -8.0646 -8.0646 -7.4132 -7.4132 -6.9849 -6.9849 -6.2991 -6.2991 -6.0419 -6.0419 -5.2024 -5.2024 -5.0555 -5.0555 -4.5851 -4.5851 -4.4325 -4.4325 -4.2307 -4.2307 -4.0733 -4.0733 -3.9298 -3.9298 -3.7395 -3.7395 -3.6378 -3.6378 -3.3845 -3.3845 -3.3131 -3.3131 -2.3049 -2.3049 -2.1898 -2.1898 -1.6003 -1.6003 -1.4424 -1.4424 -1.3596 -1.3596 -1.2265 -1.2265 -1.1001 -1.1001 -1.0412 -1.0412 -0.9890 -0.9890 -0.8991 -0.8991 -0.7100 -0.7100 -0.7032 -0.7032 -0.6521 -0.6521 -0.5585 -0.5585 -0.5347 -0.5347 -0.3098 -0.3098 -0.3051 -0.3051 -0.2981 -0.2981 -0.2051 -0.2051 -0.1990 -0.1990 0.4971 0.4971 0.5347 0.5347 0.5830 0.5830 0.6110 0.6110 0.9028 0.9028 1.0373 1.0373 1.0854 1.0854 1.2874 1.2874 1.3693 1.3693 1.5670 1.5670 1.5984 1.5984 2.0992 2.0992 7.3494 7.3494 8.7179 8.7179 8.7363 8.7363 9.3863 9.3863 9.7878 9.7878 9.9169 9.9169 10.1092 10.1092 10.3497 10.3497 10.6608 10.6608 10.7678 10.7678 10.8284 10.8284 10.9835 10.9835 11.0333 11.0333 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 0.2514 0.1694 ( 12683 PWs) bands (ev): -18.0649 -18.0649 -17.9093 -17.9093 -17.4495 -17.4495 -17.1872 -17.1872 -17.0649 -17.0649 -16.6648 -16.6648 -16.5345 -16.5345 -16.2513 -16.2513 -16.2221 -16.2221 -16.1610 -16.1610 -15.9721 -15.9721 -15.9192 -15.9192 -15.8188 -15.8188 -15.7121 -15.7121 -15.5436 -15.5436 -15.5274 -15.5274 -7.9543 -7.9543 -7.6314 -7.6314 -6.8695 -6.8695 -6.2744 -6.2744 -6.0516 -6.0516 -5.3348 -5.3348 -4.9172 -4.9172 -4.5953 -4.5953 -4.4229 -4.4229 -4.2638 -4.2638 -4.0936 -4.0936 -3.9067 -3.9067 -3.7285 -3.7285 -3.6747 -3.6747 -3.3693 -3.3693 -3.3292 -3.3292 -2.2665 -2.2665 -2.2100 -2.2100 -1.5391 -1.5391 -1.4006 -1.4006 -1.2948 -1.2948 -1.2300 -1.2300 -1.0658 -1.0658 -1.0507 -1.0507 -1.0055 -1.0055 -0.9414 -0.9414 -0.8316 -0.8316 -0.6870 -0.6870 -0.6311 -0.6311 -0.6049 -0.6049 -0.5011 -0.5011 -0.4349 -0.4349 -0.3349 -0.3349 -0.2740 -0.2740 -0.1342 -0.1342 -0.0646 -0.0646 0.3288 0.3288 0.3471 0.3471 0.6809 0.6809 0.8043 0.8043 0.9141 0.9141 1.0031 1.0031 1.0561 1.0561 1.2437 1.2437 1.3875 1.3875 1.5247 1.5247 1.7650 1.7650 2.0012 2.0012 7.5507 7.5507 8.0683 8.0683 9.3056 9.3056 9.5021 9.5021 9.8377 9.8377 10.0258 10.0258 10.2354 10.2354 10.3497 10.3497 10.6600 10.6600 10.6944 10.6944 10.7774 10.7774 10.8671 10.8671 11.0055 11.0055 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 = 0.0000-0.5027 0.0000 ( 12650 PWs) bands (ev): -17.8992 -17.8992 -17.8992 -17.8992 -17.4148 -17.4148 -17.4148 -17.4148 -16.9722 -16.9722 -16.9722 -16.9722 -16.3090 -16.3090 -16.3090 -16.3090 -16.1749 -16.1749 -16.1749 -16.1749 -15.9513 -15.9513 -15.9513 -15.9513 -15.7304 -15.7304 -15.7304 -15.7304 -15.5694 -15.5694 -15.5694 -15.5694 -7.5168 -7.5168 -7.5168 -7.5168 -6.8636 -6.8636 -6.8636 -6.8636 -5.6881 -5.6881 -5.6881 -5.6881 -4.6506 -4.6506 -4.6506 -4.6506 -4.5177 -4.5177 -4.5177 -4.5177 -3.9407 -3.9407 -3.9407 -3.9407 -3.5655 -3.5655 -3.5655 -3.5655 -3.3785 -3.3785 -3.3785 -3.3785 -2.1986 -2.1986 -2.1986 -2.1986 -1.5221 -1.5221 -1.5221 -1.5221 -1.3961 -1.3961 -1.3961 -1.3961 -1.0668 -1.0668 -1.0668 -1.0668 -1.0308 -1.0308 -1.0308 -1.0308 -0.7224 -0.7224 -0.7224 -0.7224 -0.6379 -0.6379 -0.6379 -0.6379 -0.5190 -0.5190 -0.5190 -0.5190 -0.2640 -0.2640 -0.2640 -0.2640 -0.1202 -0.1202 -0.1202 -0.1202 0.4919 0.4919 0.4919 0.4919 0.5694 0.5694 0.5694 0.5694 0.9762 0.9762 0.9762 0.9762 1.2171 1.2171 1.2171 1.2171 1.4407 1.4407 1.4407 1.4407 1.8323 1.8323 1.8323 1.8323 8.4725 8.4725 8.4725 8.4725 9.2053 9.2053 9.2053 9.2053 9.8560 9.8560 9.8560 9.8560 10.3274 10.3274 10.3274 10.3274 10.6291 10.6291 10.6291 10.6291 10.9956 10.9956 10.9956 10.9956 11.5125 11.5125 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 = 0.0000-0.5027 0.1694 ( 12644 PWs) bands (ev): -17.8873 -17.8873 -17.8873 -17.8873 -17.4669 -17.4669 -17.4668 -17.4668 -16.8818 -16.8818 -16.8817 -16.8817 -16.3803 -16.3803 -16.3795 -16.3795 -16.2079 -16.2079 -16.2069 -16.2069 -15.8796 -15.8796 -15.8795 -15.8795 -15.7492 -15.7492 -15.7490 -15.7490 -15.5694 -15.5694 -15.5694 -15.5694 -7.4957 -7.4957 -7.4957 -7.4957 -6.8957 -6.8957 -6.8957 -6.8957 -5.6845 -5.6845 -5.6843 -5.6843 -4.6533 -4.6533 -4.6506 -4.6506 -4.5035 -4.5035 -4.5009 -4.5009 -3.9426 -3.9426 -3.9425 -3.9425 -3.5370 -3.5370 -3.5367 -3.5367 -3.4339 -3.4339 -3.4336 -3.4336 -2.1635 -2.1635 -2.1633 -2.1633 -1.4703 -1.4703 -1.4692 -1.4692 -1.3760 -1.3760 -1.3759 -1.3759 -1.1337 -1.1337 -1.1320 -1.1320 -0.9975 -0.9975 -0.9970 -0.9970 -0.7769 -0.7769 -0.7761 -0.7761 -0.5987 -0.5987 -0.5981 -0.5981 -0.5651 -0.5651 -0.5628 -0.5628 -0.3507 -0.3507 -0.3476 -0.3476 -0.0358 -0.0358 -0.0352 -0.0352 0.4841 0.4841 0.4844 0.4844 0.5643 0.5643 0.5652 0.5652 1.0306 1.0306 1.0321 1.0321 1.2218 1.2218 1.2240 1.2240 1.3927 1.3927 1.3956 1.3956 1.8275 1.8275 1.8278 1.8278 8.5649 8.5649 8.5649 8.5649 9.1153 9.1153 9.1155 9.1155 9.8748 9.8748 9.8749 9.8749 10.5535 10.5535 10.5572 10.5572 10.6198 10.6198 10.6226 10.6226 10.9702 10.9702 10.9710 10.9710 11.3898 11.3906 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 0.0262-0.0000 ( 12679 PWs) bands (ev): -18.1188 -18.1188 -17.7343 -17.7343 -17.6156 -17.6156 -17.2213 -17.2213 -16.9768 -16.9768 -16.6288 -16.6288 -16.5777 -16.5777 -16.2543 -16.2543 -16.2309 -16.2309 -16.1254 -16.1254 -15.9640 -15.9640 -15.9590 -15.9590 -15.8538 -15.8538 -15.6495 -15.6495 -15.5669 -15.5669 -15.5251 -15.5251 -8.0646 -8.0646 -7.4132 -7.4132 -6.9848 -6.9848 -6.2991 -6.2991 -6.0419 -6.0419 -5.2024 -5.2024 -5.0555 -5.0555 -4.5851 -4.5851 -4.4325 -4.4325 -4.2307 -4.2307 -4.0733 -4.0733 -3.9298 -3.9298 -3.7395 -3.7395 -3.6378 -3.6378 -3.3845 -3.3845 -3.3131 -3.3131 -2.3049 -2.3049 -2.1898 -2.1898 -1.6003 -1.6003 -1.4424 -1.4424 -1.3596 -1.3596 -1.2266 -1.2266 -1.1001 -1.1001 -1.0413 -1.0413 -0.9890 -0.9890 -0.8991 -0.8991 -0.7100 -0.7100 -0.7032 -0.7032 -0.6521 -0.6521 -0.5585 -0.5585 -0.5348 -0.5348 -0.3098 -0.3098 -0.3051 -0.3051 -0.2980 -0.2980 -0.2051 -0.2051 -0.1990 -0.1990 0.4971 0.4971 0.5347 0.5347 0.5830 0.5830 0.6110 0.6110 0.9028 0.9028 1.0373 1.0373 1.0854 1.0854 1.2874 1.2874 1.3693 1.3693 1.5670 1.5670 1.5984 1.5984 2.0992 2.0992 7.3494 7.3494 8.7179 8.7179 8.7363 8.7363 9.3863 9.3863 9.7878 9.7878 9.9169 9.9169 10.1092 10.1092 10.3497 10.3497 10.6608 10.6608 10.7678 10.7678 10.8284 10.8284 10.9835 10.9835 11.0333 11.0333 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 0.0262 0.1694 ( 12683 PWs) bands (ev): -18.0649 -18.0649 -17.9093 -17.9093 -17.4495 -17.4495 -17.1873 -17.1873 -17.0649 -17.0649 -16.6648 -16.6648 -16.5345 -16.5345 -16.2513 -16.2513 -16.2221 -16.2221 -16.1610 -16.1610 -15.9721 -15.9721 -15.9192 -15.9192 -15.8188 -15.8188 -15.7121 -15.7121 -15.5436 -15.5436 -15.5274 -15.5274 -7.9543 -7.9543 -7.6314 -7.6314 -6.8695 -6.8695 -6.2744 -6.2744 -6.0516 -6.0516 -5.3349 -5.3349 -4.9172 -4.9172 -4.5953 -4.5953 -4.4229 -4.4229 -4.2638 -4.2638 -4.0936 -4.0936 -3.9067 -3.9067 -3.7285 -3.7285 -3.6747 -3.6747 -3.3693 -3.3693 -3.3292 -3.3292 -2.2665 -2.2665 -2.2100 -2.2100 -1.5391 -1.5391 -1.4006 -1.4006 -1.2948 -1.2948 -1.2300 -1.2300 -1.0658 -1.0658 -1.0508 -1.0508 -1.0055 -1.0055 -0.9414 -0.9414 -0.8316 -0.8316 -0.6871 -0.6871 -0.6311 -0.6311 -0.6049 -0.6049 -0.5011 -0.5011 -0.4349 -0.4349 -0.3349 -0.3349 -0.2740 -0.2740 -0.1342 -0.1342 -0.0646 -0.0646 0.3288 0.3288 0.3471 0.3471 0.6809 0.6809 0.8043 0.8043 0.9141 0.9141 1.0031 1.0031 1.0561 1.0561 1.2437 1.2437 1.3875 1.3875 1.5247 1.5247 1.7650 1.7650 2.0012 2.0012 7.5507 7.5507 8.0683 8.0683 9.3056 9.3056 9.5021 9.5021 9.8377 9.8377 10.0258 10.0258 10.2354 10.2354 10.3497 10.3497 10.6600 10.6600 10.6943 10.6943 10.7774 10.7774 10.8671 10.8671 11.0055 11.0055 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 0.2776-0.0000 ( 12659 PWs) bands (ev): -18.0199 -18.0199 -17.7619 -17.7619 -17.5435 -17.5435 -17.1161 -17.1161 -17.1077 -17.1077 -16.8631 -16.8631 -16.7267 -16.7267 -16.1961 -16.1961 -16.1261 -16.1261 -16.0964 -16.0964 -15.9427 -15.9427 -15.9043 -15.9043 -15.8042 -15.8042 -15.7618 -15.7618 -15.5514 -15.5514 -15.5149 -15.5149 -7.9082 -7.9082 -7.2297 -7.2297 -6.9215 -6.9215 -6.4942 -6.4942 -5.9673 -5.9673 -5.2899 -5.2899 -5.0282 -5.0282 -4.9381 -4.9381 -4.3903 -4.3903 -4.1521 -4.1521 -4.0438 -4.0438 -4.0165 -4.0165 -3.7203 -3.7203 -3.5668 -3.5668 -3.3663 -3.3663 -3.2507 -3.2507 -2.2057 -2.2057 -2.1916 -2.1916 -1.7431 -1.7431 -1.5404 -1.5404 -1.5176 -1.5176 -1.2388 -1.2388 -1.1773 -1.1773 -0.9970 -0.9970 -0.9125 -0.9125 -0.8899 -0.8899 -0.7000 -0.7000 -0.6241 -0.6241 -0.6171 -0.6171 -0.4847 -0.4847 -0.4713 -0.4713 -0.4333 -0.4333 -0.3981 -0.3981 -0.3882 -0.3882 -0.0397 -0.0397 -0.0193 -0.0193 0.2634 0.2634 0.3303 0.3303 0.7192 0.7192 0.7769 0.7769 0.8268 0.8268 0.9063 0.9063 1.1092 1.1092 1.1184 1.1184 1.2367 1.2367 1.6493 1.6493 1.8577 1.8577 1.9264 1.9264 7.8651 7.8651 9.1969 9.1969 9.2002 9.2002 9.6228 9.6228 9.7734 9.7734 9.9664 9.9664 10.1571 10.1571 10.3320 10.3320 10.6342 10.6342 10.7583 10.7583 10.8733 10.8733 11.0406 11.0406 11.0573 11.0573 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 0.2776 0.1694 ( 12662 PWs) bands (ev): -17.9748 -17.9748 -17.8571 -17.8571 -17.4502 -17.4502 -17.2699 -17.2699 -17.0196 -17.0196 -16.8420 -16.8420 -16.6371 -16.6371 -16.3658 -16.3658 -16.0747 -16.0747 -16.0713 -16.0713 -15.9484 -15.9484 -15.9340 -15.9340 -15.7718 -15.7718 -15.7571 -15.7571 -15.5407 -15.5407 -15.5222 -15.5222 -7.7915 -7.7915 -7.4914 -7.4914 -6.7336 -6.7336 -6.5572 -6.5572 -5.8228 -5.8228 -5.5112 -5.5112 -4.9857 -4.9857 -4.9117 -4.9117 -4.3006 -4.3006 -4.1270 -4.1270 -4.1168 -4.1168 -4.0458 -4.0458 -3.6777 -3.6777 -3.6025 -3.6025 -3.3529 -3.3529 -3.2975 -3.2975 -2.1651 -2.1651 -2.1613 -2.1613 -1.7122 -1.7122 -1.6031 -1.6031 -1.4005 -1.4005 -1.2508 -1.2508 -1.1466 -1.1466 -1.0814 -1.0814 -0.8769 -0.8769 -0.8581 -0.8581 -0.7563 -0.7563 -0.7265 -0.7265 -0.6464 -0.6464 -0.5900 -0.5900 -0.4572 -0.4572 -0.3995 -0.3995 -0.2858 -0.2858 -0.2267 -0.2267 -0.1519 -0.1519 0.0417 0.0417 0.1377 0.1377 0.3830 0.3830 0.6815 0.6815 0.7330 0.7330 0.7585 0.7585 0.8492 0.8492 1.1734 1.1734 1.1956 1.1956 1.3821 1.3821 1.5790 1.5790 1.8501 1.8501 1.8856 1.8856 8.0618 8.0618 8.5563 8.5563 9.7929 9.7929 9.8008 9.8008 9.9927 9.9927 10.0136 10.0136 10.1980 10.1980 10.3334 10.3334 10.5396 10.5396 10.7556 10.7556 10.8682 10.8682 10.9187 10.9187 10.9542 10.9542 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 = 0.2500-0.4765 0.0000 ( 12656 PWs) bands (ev): -17.8727 -17.8727 -17.7891 -17.7891 -17.4189 -17.4189 -17.3604 -17.3604 -17.1302 -17.1302 -16.9880 -16.9880 -16.6047 -16.6047 -16.2200 -16.2200 -16.1524 -16.1524 -16.0835 -16.0835 -16.0045 -16.0045 -15.8299 -15.8299 -15.7806 -15.7806 -15.6393 -15.6393 -15.6047 -15.6047 -15.6026 -15.6026 -7.4466 -7.4466 -7.2604 -7.2604 -6.8278 -6.8278 -6.7954 -6.7954 -5.8416 -5.8416 -5.5341 -5.5341 -5.0942 -5.0942 -4.9987 -4.9987 -4.3110 -4.3110 -4.2377 -4.2377 -4.0458 -4.0458 -3.9362 -3.9362 -3.6043 -3.6043 -3.5125 -3.5125 -3.3499 -3.3499 -3.2438 -3.2438 -2.3117 -2.3117 -2.1900 -2.1900 -1.7340 -1.7340 -1.6631 -1.6631 -1.6139 -1.6139 -1.4438 -1.4438 -1.2995 -1.2995 -1.0600 -1.0600 -0.9192 -0.9192 -0.8542 -0.8542 -0.6874 -0.6874 -0.6850 -0.6850 -0.6483 -0.6483 -0.5119 -0.5119 -0.4672 -0.4672 -0.3832 -0.3832 -0.3080 -0.3080 -0.1548 -0.1548 0.0271 0.0271 0.1344 0.1344 0.3377 0.3377 0.4301 0.4301 0.5590 0.5590 0.5848 0.5848 0.7049 0.7049 0.8735 0.8735 1.0967 1.0967 1.3132 1.3132 1.3520 1.3520 1.4343 1.4343 1.6437 1.6437 2.0808 2.0808 8.7170 8.7170 8.9289 8.9289 9.5915 9.5915 9.6774 9.6774 9.9394 9.9394 10.1545 10.1545 10.3482 10.3482 10.4018 10.4018 10.8134 10.8134 10.8857 10.8857 10.9161 10.9161 11.1210 11.1210 11.3440 11.3440 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 = 0.2500-0.4765 0.1694 ( 12651 PWs) bands (ev): -17.8372 -17.8372 -17.7890 -17.7890 -17.4846 -17.4846 -17.4674 -17.4674 -16.9489 -16.9489 -16.8768 -16.8768 -16.6604 -16.6604 -16.4867 -16.4867 -16.0854 -16.0854 -16.0705 -16.0705 -15.8668 -15.8668 -15.8178 -15.8178 -15.7887 -15.7887 -15.6981 -15.6981 -15.6045 -15.6045 -15.5989 -15.5989 -7.3738 -7.3738 -7.2529 -7.2529 -6.9266 -6.9266 -6.8347 -6.8347 -5.7385 -5.7385 -5.5435 -5.5435 -5.1531 -5.1531 -5.0038 -5.0038 -4.2762 -4.2762 -4.2281 -4.2281 -4.0307 -4.0307 -3.9713 -3.9713 -3.5514 -3.5514 -3.4795 -3.4795 -3.4054 -3.4054 -3.3291 -3.3291 -2.2222 -2.2222 -2.1637 -2.1637 -1.7538 -1.7538 -1.6635 -1.6635 -1.4846 -1.4846 -1.4711 -1.4711 -1.3462 -1.3462 -1.1727 -1.1727 -0.9207 -0.9207 -0.8900 -0.8900 -0.6663 -0.6663 -0.6436 -0.6436 -0.5768 -0.5768 -0.5242 -0.5242 -0.4896 -0.4896 -0.4220 -0.4220 -0.2950 -0.2950 -0.1260 -0.1260 0.0092 0.0092 0.1551 0.1551 0.2787 0.2787 0.3944 0.3944 0.5319 0.5319 0.6910 0.6910 0.7218 0.7218 0.8803 0.8803 0.9917 0.9917 1.1443 1.1443 1.4728 1.4728 1.5354 1.5354 1.7266 1.7266 1.9753 1.9753 8.9054 8.9054 9.0810 9.0810 9.3829 9.3829 9.5121 9.5121 10.1136 10.1136 10.1481 10.1481 10.4861 10.4861 10.6073 10.6073 10.7242 10.7242 10.7672 10.7672 10.9774 10.9774 11.0791 11.0791 11.1583 11.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2252-0.0000 ( 12661 PWs) bands (ev): -18.0480 -18.0480 -17.6278 -17.6278 -17.5564 -17.5564 -17.4589 -17.4589 -17.0027 -17.0027 -16.6927 -16.6927 -16.4634 -16.4634 -16.4305 -16.4305 -16.1464 -16.1464 -16.1407 -16.1407 -16.0227 -16.0227 -15.8145 -15.8145 -15.8058 -15.8058 -15.6233 -15.6233 -15.6224 -15.6224 -15.5915 -15.5915 -7.7580 -7.7580 -7.2797 -7.2797 -6.8974 -6.8974 -6.7933 -6.7933 -5.5642 -5.5642 -5.4282 -5.4282 -5.3106 -5.3106 -4.7735 -4.7735 -4.2714 -4.2714 -4.1738 -4.1738 -4.1152 -4.1152 -3.9210 -3.9210 -3.6188 -3.6188 -3.5049 -3.5049 -3.4166 -3.4166 -3.3329 -3.3329 -2.3615 -2.3615 -2.2358 -2.2358 -1.5514 -1.5514 -1.5324 -1.5324 -1.5104 -1.5104 -1.4089 -1.4089 -1.3334 -1.3334 -0.9686 -0.9686 -0.9581 -0.9581 -0.8943 -0.8943 -0.8258 -0.8258 -0.7428 -0.7428 -0.5955 -0.5955 -0.5654 -0.5654 -0.4358 -0.4358 -0.2327 -0.2327 -0.2315 -0.2315 -0.2177 -0.2177 0.0204 0.0204 0.0247 0.0247 0.0884 0.0884 0.2244 0.2244 0.7998 0.7998 0.8543 0.8543 0.9508 0.9508 0.9801 0.9801 1.0983 1.0983 1.2371 1.2371 1.2599 1.2599 1.4106 1.4106 1.5377 1.5377 2.1603 2.1603 7.7139 7.7139 9.0757 9.0757 9.0902 9.0902 9.5554 9.5554 9.9283 9.9283 10.2034 10.2034 10.2161 10.2161 10.4150 10.4150 10.6503 10.6503 10.8054 10.8054 11.0063 11.0063 11.1159 11.1159 11.1673 11.1673 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 = 0.2500-0.2252 0.1694 ( 12690 PWs) bands (ev): -17.9907 -17.9907 -17.8280 -17.8280 -17.4329 -17.4329 -17.4194 -17.4194 -16.9441 -16.9441 -16.6838 -16.6838 -16.6024 -16.6024 -16.4699 -16.4699 -16.1400 -16.1400 -16.1255 -16.1255 -15.8909 -15.8909 -15.8156 -15.8156 -15.8035 -15.8035 -15.6959 -15.6959 -15.6114 -15.6114 -15.5940 -15.5940 -7.6575 -7.6575 -7.4255 -7.4255 -6.8544 -6.8544 -6.7935 -6.7935 -5.5798 -5.5798 -5.5558 -5.5558 -5.0776 -5.0776 -4.8475 -4.8475 -4.2904 -4.2904 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-16.0451 -15.9984 -15.9984 -15.8814 -15.8814 -15.7299 -15.7299 -15.7101 -15.7101 -15.6858 -15.6858 -15.6765 -15.6765 -15.6634 -15.6634 -7.2549 -7.2549 -6.9422 -6.9422 -6.9335 -6.9335 -6.7487 -6.7487 -5.7619 -5.7619 -5.4534 -5.4534 -5.4520 -5.4520 -5.3524 -5.3524 -4.1677 -4.1677 -4.1233 -4.1233 -4.1181 -4.1181 -4.0136 -4.0136 -3.5085 -3.5085 -3.4284 -3.4284 -3.3691 -3.3691 -3.2705 -3.2705 -2.2426 -2.2426 -2.1984 -2.1984 -1.8981 -1.8981 -1.8580 -1.8580 -1.6692 -1.6692 -1.5472 -1.5472 -1.5339 -1.5339 -1.2051 -1.2051 -0.8050 -0.8050 -0.7171 -0.7171 -0.6554 -0.6554 -0.5393 -0.5393 -0.4503 -0.4503 -0.4341 -0.4341 -0.4266 -0.4266 -0.3199 -0.3199 -0.1724 -0.1724 -0.0714 -0.0714 0.0513 0.0513 0.0929 0.0929 0.2790 0.2790 0.4296 0.4296 0.4669 0.4669 0.5544 0.5544 0.6210 0.6210 0.6826 0.6826 0.9099 0.9099 1.0492 1.0492 1.4924 1.4924 1.6291 1.6291 1.7003 1.7003 2.0224 2.0224 9.4009 9.4009 9.7095 9.7095 9.8156 9.8156 10.0480 10.0480 10.1406 10.1406 10.3493 10.3493 10.4204 10.4204 10.4795 10.4795 10.7244 10.7244 10.9321 10.9321 11.0682 11.0682 11.1439 11.1439 11.2501 11.2501 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 4.0958 ev ! total energy = -612.15097020 Ry Harris-Foulkes estimate = -612.15097020 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -396.54259936 Ry hartree contribution = 262.68086886 Ry xc contribution = -172.84489528 Ry ewald contribution = -305.44434442 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file SiO2.save init_run : 16.10s CPU 8.87s WALL ( 1 calls) electrons : 671.37s CPU 477.44s WALL ( 1 calls) Called by init_run: wfcinit : 14.50s CPU 7.87s WALL ( 1 calls) potinit : 0.26s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 538.55s CPU 406.16s WALL ( 22 calls) sum_band : 118.78s CPU 62.57s WALL ( 22 calls) v_of_rho : 0.47s CPU 0.24s WALL ( 23 calls) v_h : 0.03s CPU 0.02s WALL ( 23 calls) v_xc : 0.44s CPU 0.22s WALL ( 23 calls) newd : 13.21s CPU 7.76s WALL ( 23 calls) mix_rho : 0.45s CPU 0.23s WALL ( 22 calls) Called by c_bands: init_us_2 : 3.06s CPU 1.61s WALL ( 900 calls) cegterg : 503.49s CPU 387.92s WALL ( 440 calls) Called by sum_band: sum_band:bec : 17.30s CPU 8.76s WALL ( 440 calls) addusdens : 5.34s CPU 3.50s WALL ( 22 calls) Called by *egterg: h_psi : 303.28s CPU 205.45s WALL ( 1977 calls) s_psi : 48.74s CPU 37.06s WALL ( 1977 calls) g_psi : 0.57s CPU 0.49s WALL ( 1517 calls) cdiaghg : 91.18s CPU 90.53s WALL ( 1957 calls) cegterg:over : 19.87s CPU 19.88s WALL ( 1517 calls) cegterg:upda : 19.67s CPU 17.72s WALL ( 1517 calls) cegterg:last : 6.23s CPU 6.14s WALL ( 440 calls) cdiaghg:chol : 5.66s CPU 5.79s WALL ( 1957 calls) cdiaghg:inve : 4.46s CPU 4.41s WALL ( 1957 calls) cdiaghg:para : 7.99s CPU 8.23s WALL ( 3914 calls) Called by h_psi: h_psi:vloc : 201.06s CPU 133.87s WALL ( 1977 calls) h_psi:vnl : 100.25s CPU 70.21s WALL ( 1977 calls) add_vuspsi : 52.24s CPU 36.81s WALL ( 1977 calls) General routines calbec : 77.59s CPU 48.46s WALL ( 2417 calls) fft : 1.05s CPU 0.56s WALL ( 697 calls) ffts : 0.14s CPU 0.08s WALL ( 180 calls) fftw : 239.12s CPU 150.86s WALL ( 850116 calls) interpolate : 0.33s CPU 0.19s WALL ( 180 calls) Parallel routines fft_scatter : 104.45s CPU 69.54s WALL ( 850993 calls) PWSCF : 11m34.64s CPU 8m27.67s WALL This run was terminated on: 1:32:32 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=