Program PWSCF v.5.4.0 starts on 10Feb2017 at 20:53:28 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 63 37 10 3061 1349 204 Max 64 38 11 3066 1362 209 Sum 2299 1333 379 110311 48751 7415 bravais-lattice index = 14 lattice parameter (alat) = 9.3298 a.u. unit-cell volume = 1119.6196 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 9.329766 celldm(2)= 1.022503 celldm(3)= 1.348322 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.022503 0.000000 ) a(3) = ( 0.000000 0.000000 1.348322 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.977992 -0.000000 ) b(3) = ( 0.000000 0.000000 0.741663 ) 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 ( 1 have fractional translation) (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 33 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.1854157), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3708313), wk = 0.0100000 k( 4) = ( 0.0000000 0.1955984 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.1955984 0.1854157), wk = 0.0200000 k( 6) = ( 0.0000000 0.1955984 -0.3708313), wk = 0.0200000 k( 7) = ( 0.0000000 0.3911969 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3911969 0.1854157), wk = 0.0200000 k( 9) = ( 0.0000000 0.3911969 -0.3708313), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.1854157), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.3708313), wk = 0.0200000 k( 13) = ( 0.2000000 0.1955984 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.1955984 0.1854157), wk = 0.0400000 k( 15) = ( 0.2000000 0.1955984 -0.3708313), wk = 0.0400000 k( 16) = ( 0.2000000 0.3911969 -0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.3911969 0.1854157), wk = 0.0400000 k( 18) = ( 0.2000000 0.3911969 -0.3708313), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.1854157), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.3708313), wk = 0.0200000 k( 22) = ( 0.4000000 0.1955984 -0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.1955984 0.1854157), wk = 0.0400000 k( 24) = ( 0.4000000 0.1955984 -0.3708313), wk = 0.0400000 k( 25) = ( 0.4000000 0.3911969 -0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.3911969 0.1854157), wk = 0.0400000 k( 27) = ( 0.4000000 0.3911969 -0.3708313), wk = 0.0400000 k( 28) = ( 0.0000000 0.1955984 -0.1854157), wk = 0.0200000 k( 29) = ( 0.0000000 0.3911969 -0.1854157), wk = 0.0200000 k( 30) = ( -0.2000000 0.1955984 -0.1854157), wk = 0.0400000 k( 31) = ( -0.2000000 0.3911969 -0.1854157), wk = 0.0400000 k( 32) = ( -0.4000000 0.1955984 -0.1854157), wk = 0.0400000 k( 33) = ( -0.4000000 0.3911969 -0.1854157), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0400000 k( 24) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0400000 k( 25) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 27) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 k( 28) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 29) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 30) = ( -0.2000000 0.2000000 -0.2500000), wk = 0.0400000 k( 31) = ( -0.2000000 0.4000000 -0.2500000), wk = 0.0400000 k( 32) = ( -0.4000000 0.2000000 -0.2500000), wk = 0.0400000 k( 33) = ( -0.4000000 0.4000000 -0.2500000), wk = 0.0400000 Dense grid: 110311 G-vectors FFT dimensions: ( 54, 60, 75) Smooth grid: 48751 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 354, 76) NL pseudopotentials 0.67 Mb ( 177, 248) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 3066) G-vector shells 0.01 Mb ( 1530) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.64 Mb ( 354, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 1.19 Mb ( 9720, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99779, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 5.4 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 = 3.7 total cpu time spent up to now is 17.7 secs total energy = -304.88308321 Ry Harris-Foulkes estimate = -307.08515345 Ry estimated scf accuracy < 3.12143332 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-03, avg # of iterations = 3.1 total cpu time spent up to now is 30.5 secs total energy = -305.73667651 Ry Harris-Foulkes estimate = -306.96572184 Ry estimated scf accuracy < 2.46838326 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 1.0 total cpu time spent up to now is 37.9 secs total energy = -305.71635588 Ry Harris-Foulkes estimate = -305.93719481 Ry estimated scf accuracy < 0.34581266 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 4.0 total cpu time spent up to now is 51.7 secs total energy = -306.24167442 Ry Harris-Foulkes estimate = -306.48411332 Ry estimated scf accuracy < 0.82172644 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 59.1 secs total energy = -306.21577920 Ry Harris-Foulkes estimate = -306.26062029 Ry estimated scf accuracy < 0.35737209 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 66.7 secs total energy = -306.23590735 Ry Harris-Foulkes estimate = -306.23437742 Ry estimated scf accuracy < 0.22227650 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 1.1 total cpu time spent up to now is 74.4 secs total energy = -306.24824040 Ry Harris-Foulkes estimate = -306.24713969 Ry estimated scf accuracy < 0.17021375 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 1.0 total cpu time spent up to now is 82.0 secs total energy = -306.25434064 Ry Harris-Foulkes estimate = -306.25336143 Ry estimated scf accuracy < 0.15251734 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-04, avg # of iterations = 1.0 total cpu time spent up to now is 89.7 secs total energy = -306.24833413 Ry Harris-Foulkes estimate = -306.25728428 Ry estimated scf accuracy < 0.13328989 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 1.0 total cpu time spent up to now is 97.3 secs total energy = -306.22251424 Ry Harris-Foulkes estimate = -306.25277466 Ry estimated scf accuracy < 0.08911816 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 1.5 total cpu time spent up to now is 105.3 secs total energy = -306.26441114 Ry Harris-Foulkes estimate = -306.22812538 Ry estimated scf accuracy < 0.02799260 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 4.5 total cpu time spent up to now is 116.4 secs total energy = -306.28382474 Ry Harris-Foulkes estimate = -306.27160977 Ry estimated scf accuracy < 0.12391366 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 1.0 total cpu time spent up to now is 123.8 secs total energy = -306.30583373 Ry Harris-Foulkes estimate = -306.28425489 Ry estimated scf accuracy < 0.15160256 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 1.7 total cpu time spent up to now is 131.8 secs total energy = -306.31741862 Ry Harris-Foulkes estimate = -306.30761600 Ry estimated scf accuracy < 0.21830752 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 1.0 total cpu time spent up to now is 139.5 secs total energy = -306.25895753 Ry Harris-Foulkes estimate = -306.31813753 Ry estimated scf accuracy < 0.23744259 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 1.9 total cpu time spent up to now is 147.7 secs total energy = -306.18337432 Ry Harris-Foulkes estimate = -306.26191406 Ry estimated scf accuracy < 0.12797944 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 4.6 total cpu time spent up to now is 162.4 secs total energy = -306.21965302 Ry Harris-Foulkes estimate = -306.24472013 Ry estimated scf accuracy < 0.03653912 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 3.0 total cpu time spent up to now is 174.5 secs total energy = -306.23545891 Ry Harris-Foulkes estimate = -306.23918506 Ry estimated scf accuracy < 0.01863589 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-05, avg # of iterations = 1.0 total cpu time spent up to now is 182.1 secs total energy = -306.22922892 Ry Harris-Foulkes estimate = -306.23565070 Ry estimated scf accuracy < 0.01123831 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 3.2 total cpu time spent up to now is 194.3 secs total energy = -306.23380429 Ry Harris-Foulkes estimate = -306.23487842 Ry estimated scf accuracy < 0.00411196 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-06, avg # of iterations = 1.3 total cpu time spent up to now is 201.9 secs total energy = -306.23353275 Ry Harris-Foulkes estimate = -306.23390304 Ry estimated scf accuracy < 0.00213287 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 2.8 total cpu time spent up to now is 211.8 secs total energy = -306.23444823 Ry Harris-Foulkes estimate = -306.23397175 Ry estimated scf accuracy < 0.00114850 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 4.5 total cpu time spent up to now is 226.1 secs total energy = -306.23551113 Ry Harris-Foulkes estimate = -306.23597511 Ry estimated scf accuracy < 0.00787560 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 1.0 total cpu time spent up to now is 233.7 secs total energy = -306.23294700 Ry Harris-Foulkes estimate = -306.23552317 Ry estimated scf accuracy < 0.00671549 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 3.1 total cpu time spent up to now is 246.0 secs total energy = -306.23363229 Ry Harris-Foulkes estimate = -306.23372495 Ry estimated scf accuracy < 0.00038617 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-07, avg # of iterations = 1.0 total cpu time spent up to now is 253.6 secs total energy = -306.23352877 Ry Harris-Foulkes estimate = -306.23363828 Ry estimated scf accuracy < 0.00020566 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-07, avg # of iterations = 3.1 total cpu time spent up to now is 265.4 secs total energy = -306.23361573 Ry Harris-Foulkes estimate = -306.23362152 Ry estimated scf accuracy < 0.00003116 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-08, avg # of iterations = 1.5 total cpu time spent up to now is 273.3 secs total energy = -306.23361017 Ry Harris-Foulkes estimate = -306.23361621 Ry estimated scf accuracy < 0.00001939 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-08, avg # of iterations = 2.9 total cpu time spent up to now is 282.8 secs total energy = -306.23361211 Ry Harris-Foulkes estimate = -306.23361295 Ry estimated scf accuracy < 0.00000158 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-09, avg # of iterations = 4.2 total cpu time spent up to now is 295.2 secs total energy = -306.23361274 Ry Harris-Foulkes estimate = -306.23361277 Ry estimated scf accuracy < 0.00000018 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-10, avg # of iterations = 1.7 total cpu time spent up to now is 303.1 secs total energy = -306.23361269 Ry Harris-Foulkes estimate = -306.23361275 Ry estimated scf accuracy < 0.00000014 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 3.0 total cpu time spent up to now is 312.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6083 PWs) bands (ev): -17.7099 -17.7099 -16.8840 -16.8840 -16.6356 -16.6356 -15.7705 -15.7705 -15.7058 -15.7058 -15.6044 -15.6044 -15.5074 -15.5074 -15.4923 -15.4923 -7.3426 -7.3426 -5.7528 -5.7528 -5.3207 -5.3207 -3.9877 -3.9877 -3.9148 -3.9148 -3.5651 -3.5651 -3.4596 -3.4596 -2.8703 -2.8703 -1.3835 -1.3835 -1.2776 -1.2776 -1.0219 -1.0219 -0.5981 -0.5981 -0.5847 -0.5847 -0.2916 -0.2916 -0.0247 -0.0247 0.0827 0.0827 0.1447 0.1447 0.1564 0.1564 0.5248 0.5248 0.5322 0.5322 0.9392 0.9392 1.1636 1.1636 1.3892 1.3892 1.4445 1.4445 7.2675 7.2675 10.5425 10.5425 10.6847 10.6847 10.9345 10.9345 10.9456 10.9456 11.4202 11.4204 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 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 0.1854 ( 6109 PWs) bands (ev): -17.6429 -17.6429 -17.1553 -17.1552 -16.3384 -16.3376 -15.7597 -15.7590 -15.7410 -15.7341 -15.6850 -15.6780 -15.5052 -15.5051 -15.4945 -15.4945 -7.1956 -7.1956 -6.2251 -6.2248 -4.8882 -4.8874 -4.1269 -4.1219 -3.8254 -3.8210 -3.5915 -3.5881 -3.4153 -3.4122 -3.0019 -3.0013 -1.3050 -1.3002 -1.2077 -1.2063 -0.9765 -0.9743 -0.5974 -0.5960 -0.5303 -0.5289 -0.2407 -0.2395 -0.1662 -0.1552 -0.0239 -0.0098 0.0563 0.0565 0.1798 0.1803 0.3915 0.3927 0.7981 0.8009 0.8788 0.8820 1.1820 1.1925 1.2235 1.2289 1.4755 1.4851 7.6466 7.6473 9.7164 9.7206 10.6704 10.6764 10.6904 10.6912 11.2644 11.2686 11.4907 11.4926 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 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 0.0000-0.3708 ( 6104 PWs) bands (ev): -17.4496 -17.4496 -17.4495 -17.4495 -15.9797 -15.9797 -15.9775 -15.9775 -15.7323 -15.7323 -15.7302 -15.7302 -15.4998 -15.4998 -15.4997 -15.4997 -6.7917 -6.7917 -6.7914 -6.7914 -4.4268 -4.4268 -4.4241 -4.4241 -3.6908 -3.6908 -3.6881 -3.6881 -3.2452 -3.2452 -3.2446 -3.2446 -1.1951 -1.1951 -1.1893 -1.1893 -0.7488 -0.7488 -0.7441 -0.7441 -0.3788 -0.3788 -0.3774 -0.3774 -0.1734 -0.1734 -0.1712 -0.1712 0.0554 0.0554 0.0570 0.0570 0.6517 0.6517 0.6551 0.6551 0.9705 0.9705 0.9785 0.9785 1.3747 1.3747 1.3834 1.3834 8.5903 8.5903 8.5920 8.5920 10.5846 10.5846 10.5880 10.5880 11.5576 11.5576 11.5598 11.5598 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 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 0.1956-0.0000 ( 6107 PWs) bands (ev): -17.6335 -17.6334 -16.9615 -16.9610 -16.5432 -16.5422 -15.7641 -15.7640 -15.7132 -15.7120 -15.6225 -15.6224 -15.6047 -15.6035 -15.5336 -15.5319 -7.1515 -7.1514 -5.8658 -5.8643 -5.1009 -5.0983 -3.9555 -3.9497 -3.8967 -3.8963 -3.5894 -3.5872 -3.4918 -3.4914 -3.0398 -3.0352 -1.3955 -1.3911 -1.1955 -1.1943 -0.9437 -0.9409 -0.6315 -0.6311 -0.4466 -0.4444 -0.4009 -0.3961 -0.2673 -0.2570 0.0005 0.0146 0.1558 0.1564 0.1747 0.1772 0.4690 0.4720 0.6176 0.6191 0.9558 0.9592 1.0530 1.0574 1.3461 1.3469 1.3576 1.3579 7.6956 7.6965 10.5245 10.5260 10.5880 10.5929 10.8099 10.8156 11.0916 11.1014 11.2410 11.2471 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 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 0.1956 0.1854 ( 6099 PWs) bands (ev): -17.5729 -17.5729 -17.1494 -17.1491 -16.3343 -16.3330 -15.7799 -15.7762 -15.7550 -15.7544 -15.7134 -15.7094 -15.5476 -15.5461 -15.5302 -15.5284 -7.0244 -7.0242 -6.1988 -6.1974 -4.7819 -4.7797 -4.0364 -4.0342 -3.8870 -3.8827 -3.5972 -3.5956 -3.4516 -3.4483 -3.1267 -3.1228 -1.3589 -1.3546 -1.1507 -1.1432 -0.9446 -0.9402 -0.6891 -0.6870 -0.5126 -0.5086 -0.4072 -0.4016 -0.2005 -0.1842 0.0195 0.0303 0.0831 0.0872 0.2912 0.2924 0.3831 0.3862 0.7413 0.7447 0.8938 0.8980 1.1122 1.1197 1.1358 1.1445 1.3936 1.4032 8.0186 8.0198 9.8150 9.8196 10.6999 10.7059 10.8109 10.8199 11.1068 11.1132 11.3279 11.3334 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 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 0.1956-0.3708 ( 6086 PWs) bands (ev): -17.4006 -17.4005 -17.4005 -17.4004 -16.0262 -16.0261 -16.0246 -16.0245 -15.7356 -15.7355 -15.7345 -15.7344 -15.5296 -15.5295 -15.5275 -15.5275 -6.6762 -6.6761 -6.6752 -6.6752 -4.3495 -4.3495 -4.3465 -4.3465 -3.7286 -3.7285 -3.7250 -3.7250 -3.3042 -3.3042 -3.3014 -3.3014 -1.1862 -1.1862 -1.1812 -1.1812 -0.9244 -0.9244 -0.9181 -0.9180 -0.4297 -0.4296 -0.4252 -0.4252 -0.0789 -0.0789 -0.0628 -0.0627 0.1508 0.1509 0.1587 0.1587 0.6717 0.6717 0.6760 0.6760 0.8831 0.8832 0.8912 0.8912 1.2832 1.2832 1.2922 1.2922 8.8418 8.8418 8.8440 8.8440 10.6775 10.6775 10.6853 10.6853 11.4110 11.4110 11.4188 11.4188 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 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 0.3912-0.0000 ( 6087 PWs) bands (ev): -17.4288 -17.4285 -17.1699 -17.1693 -16.2873 -16.2855 -15.9396 -15.9372 -15.7474 -15.7473 -15.7272 -15.7265 -15.6006 -15.5987 -15.5775 -15.5752 -6.6922 -6.6914 -6.2011 -6.1994 -4.5959 -4.5905 -4.1548 -4.1475 -3.6759 -3.6747 -3.6029 -3.6003 -3.5380 -3.5366 -3.3468 -3.3414 -1.4039 -1.4004 -1.0525 -1.0515 -0.7963 -0.7932 -0.7575 -0.7551 -0.6053 -0.6003 -0.5157 -0.5114 -0.3701 -0.3659 -0.2072 -0.2032 0.2177 0.2180 0.2904 0.2906 0.4252 0.4337 0.6243 0.6281 0.9883 0.9922 1.0048 1.0137 1.1967 1.2027 1.2428 1.2447 8.6947 8.6966 9.8161 9.8197 10.7406 10.7481 10.8506 10.8603 10.9091 10.9187 11.1196 11.1294 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 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 0.3912 0.1854 ( 6078 PWs) bands (ev): -17.3955 -17.3952 -17.2138 -17.2134 -16.2400 -16.2385 -15.9998 -15.9987 -15.7445 -15.7441 -15.7300 -15.7295 -15.5828 -15.5822 -15.5710 -15.5690 -6.6354 -6.6350 -6.2970 -6.2956 -4.4602 -4.4555 -4.1278 -4.1230 -3.7366 -3.7336 -3.5933 -3.5903 -3.5460 -3.5428 -3.3917 -3.3869 -1.4618 -1.4591 -1.2131 -1.2125 -0.7859 -0.7821 -0.7535 -0.7524 -0.5656 -0.5622 -0.5255 -0.5228 -0.2013 -0.1903 -0.1352 -0.1260 0.1504 0.1565 0.2758 0.2808 0.5202 0.5250 0.6711 0.6741 0.9359 0.9409 1.0119 1.0194 1.0831 1.0859 1.2194 1.2270 8.8999 8.9020 9.7965 9.7994 10.5461 10.5501 10.9082 10.9149 11.0199 11.0216 11.1051 11.1079 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 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 0.3912-0.3708 ( 6066 PWs) bands (ev): -17.3096 -17.3096 -17.3095 -17.3094 -16.1252 -16.1251 -16.1245 -16.1244 -15.7373 -15.7372 -15.7367 -15.7366 -15.5666 -15.5665 -15.5653 -15.5653 -6.4837 -6.4836 -6.4831 -6.4830 -4.2159 -4.2158 -4.2131 -4.2130 -3.7031 -3.7031 -3.6979 -3.6979 -3.4817 -3.4817 -3.4779 -3.4779 -1.4319 -1.4318 -1.4307 -1.4307 -0.7616 -0.7615 -0.7582 -0.7582 -0.5256 -0.5255 -0.5213 -0.5212 -0.0377 -0.0377 -0.0244 -0.0244 0.1341 0.1342 0.1427 0.1428 0.7246 0.7246 0.7283 0.7283 0.8638 0.8638 0.8720 0.8720 1.1173 1.1173 1.1243 1.1243 9.4157 9.4157 9.4182 9.4182 10.6062 10.6062 10.6126 10.6126 11.1237 11.1237 11.1255 11.1255 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 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 = 0.2000-0.0000-0.0000 ( 6078 PWs) bands (ev): -17.6187 -17.6187 -16.7876 -16.7876 -16.7491 -16.7491 -15.8387 -15.8387 -15.7606 -15.7606 -15.6224 -15.6224 -15.5054 -15.5054 -15.4931 -15.4931 -7.1659 -7.1659 -5.5640 -5.5640 -5.5149 -5.5149 -4.0386 -4.0386 -3.8429 -3.8429 -3.4986 -3.4986 -3.3938 -3.3938 -2.9337 -2.9337 -1.4919 -1.4919 -1.2669 -1.2669 -1.0509 -1.0509 -0.6295 -0.6295 -0.6113 -0.6113 -0.3389 -0.3389 -0.1041 -0.1041 0.1248 0.1248 0.1460 0.1460 0.1481 0.1481 0.5104 0.5104 0.6716 0.6716 0.7559 0.7559 1.1879 1.1879 1.3607 1.3607 1.4087 1.4087 7.7088 7.7088 10.5193 10.5193 10.5499 10.5499 10.7312 10.7312 10.9168 10.9168 11.5651 11.5652 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 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 = 0.2000-0.0000 0.1854 ( 6096 PWs) bands (ev): -17.5563 -17.5563 -17.1030 -17.1027 -16.4205 -16.4197 -15.9086 -15.9070 -15.7440 -15.7434 -15.6495 -15.6480 -15.5036 -15.5035 -15.4949 -15.4948 -7.0375 -7.0374 -6.1506 -6.1505 -4.9440 -4.9432 -4.1609 -4.1573 -3.7645 -3.7618 -3.5264 -3.5243 -3.3608 -3.3588 -3.0398 -3.0393 -1.4180 -1.4147 -1.2039 -1.2020 -0.9996 -0.9971 -0.7057 -0.7047 -0.5699 -0.5692 -0.3924 -0.3902 -0.0849 -0.0841 0.0084 0.0127 0.1011 0.1018 0.2274 0.2278 0.3559 0.3587 0.7250 0.7271 0.8242 0.8272 1.1201 1.1263 1.2806 1.2848 1.5077 1.5135 8.0359 8.0363 9.7878 9.7896 10.6465 10.6486 10.7640 10.7641 11.2354 11.2416 11.5099 11.5119 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 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 = 0.2000-0.0000-0.3708 ( 6106 PWs) bands (ev): -17.3771 -17.3770 -17.3769 -17.3767 -16.1154 -16.1141 -16.1139 -16.1125 -15.7016 -15.7002 -15.7000 -15.6987 -15.4993 -15.4992 -15.4991 -15.4990 -6.6779 -6.6778 -6.6773 -6.6772 -4.4670 -4.4651 -4.4650 -4.4625 -3.6281 -3.6252 -3.6245 -3.6242 -3.2325 -3.2324 -3.2322 -3.2316 -1.2493 -1.2459 -1.2434 -1.2399 -0.8721 -0.8672 -0.8642 -0.8579 -0.4674 -0.4659 -0.4643 -0.4623 -0.0829 -0.0780 -0.0717 -0.0710 0.0825 0.0853 0.0908 0.0941 0.5612 0.5630 0.5668 0.5675 0.9250 0.9309 0.9320 0.9370 1.4477 1.4504 1.4537 1.4557 8.8501 8.8503 8.8510 8.8511 10.6572 10.6615 10.6616 10.6627 11.5571 11.5633 11.5722 11.5726 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 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 = 0.2000 0.1956-0.0000 ( 6089 PWs) bands (ev): -17.5415 -17.5415 -16.8649 -16.8644 -16.6600 -16.6593 -15.8902 -15.8900 -15.7530 -15.7529 -15.6216 -15.6207 -15.5748 -15.5739 -15.5341 -15.5324 -6.9738 -6.9738 -5.6403 -5.6388 -5.3589 -5.3569 -4.1492 -4.1469 -3.7549 -3.7539 -3.4589 -3.4581 -3.3952 -3.3947 -3.0551 -3.0506 -1.3724 -1.3665 -1.3284 -1.3275 -1.0797 -1.0757 -0.5446 -0.5445 -0.4772 -0.4731 -0.4568 -0.4518 -0.2716 -0.2706 -0.0825 -0.0814 0.0942 0.0958 0.2203 0.2220 0.5203 0.5260 0.6083 0.6111 0.8798 0.8851 1.0879 1.0913 1.3202 1.3223 1.3332 1.3350 8.1053 8.1062 10.4435 10.4462 10.5084 10.5125 10.7279 10.7280 11.1606 11.1676 11.1871 11.1887 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 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 = 0.2000 0.1956 0.1854 ( 6096 PWs) bands (ev): -17.4848 -17.4847 -17.0808 -17.0804 -16.4320 -16.4309 -15.9613 -15.9601 -15.7410 -15.7404 -15.6609 -15.6595 -15.5503 -15.5484 -15.5328 -15.5310 -6.8597 -6.8592 -6.0748 -6.0733 -4.9230 -4.9211 -4.2062 -4.2030 -3.7508 -3.7468 -3.5009 -3.4998 -3.3569 -3.3545 -3.1233 -3.1193 -1.4271 -1.4239 -1.1527 -1.1478 -1.0914 -1.0868 -0.7115 -0.7094 -0.5558 -0.5532 -0.4565 -0.4526 -0.1625 -0.1573 -0.0715 -0.0634 0.1599 0.1697 0.2906 0.2912 0.3967 0.4019 0.6857 0.6885 0.8121 0.8163 1.0585 1.0645 1.2008 1.2057 1.4307 1.4368 8.3860 8.3871 9.8761 9.8784 10.7218 10.7265 10.8380 10.8453 11.0930 11.0948 11.4051 11.4131 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 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 = 0.2000 0.1956-0.3708 ( 6092 PWs) bands (ev): -17.3237 -17.3234 -17.3217 -17.3215 -16.1630 -16.1610 -16.1532 -16.1526 -15.7127 -15.7104 -15.7030 -15.7027 -15.5352 -15.5341 -15.5330 -15.5316 -6.5491 -6.5490 -6.5313 -6.5299 -4.5134 -4.5125 -4.4254 -4.4216 -3.6559 -3.6523 -3.6175 -3.6165 -3.2783 -3.2765 -3.2292 -3.2268 -1.3238 -1.3225 -1.2226 -1.2204 -1.0404 -1.0400 -0.8175 -0.8141 -0.5478 -0.5468 -0.5226 -0.5225 -0.1200 -0.1111 0.0014 0.0131 0.2130 0.2191 0.2282 0.2367 0.5691 0.5705 0.5829 0.5830 0.8001 0.8023 0.8576 0.8582 1.3614 1.3625 1.3685 1.3696 9.0823 9.0835 9.1036 9.1045 10.7401 10.7473 10.7492 10.7529 11.3924 11.3947 11.4006 11.4023 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 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 = 0.2000 0.3912-0.0000 ( 6082 PWs) bands (ev): -17.3351 -17.3348 -17.0741 -17.0736 -16.4167 -16.4155 -16.1050 -16.1040 -15.7299 -15.7295 -15.6822 -15.6816 -15.6127 -15.6108 -15.5839 -15.5816 -6.5086 -6.5080 -6.0005 -5.9989 -4.8877 -4.8843 -4.4402 -4.4367 -3.5436 -3.5413 -3.4100 -3.4090 -3.3793 -3.3778 -3.2736 -3.2683 -1.3804 -1.3755 -1.1106 -1.1079 -1.0502 -1.0447 -0.9623 -0.9566 -0.5075 -0.5055 -0.4646 -0.4630 -0.3038 -0.3032 -0.1110 -0.1097 0.0823 0.0843 0.0910 0.0946 0.4657 0.4717 0.6132 0.6165 0.9934 0.9973 1.0444 1.0512 1.1928 1.1976 1.2455 1.2476 9.0189 9.0209 9.9557 9.9594 10.6907 10.6964 10.7853 10.7903 10.9499 10.9558 11.1703 11.1770 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 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 = 0.2000 0.3912 0.1854 ( 6074 PWs) bands (ev): -17.3029 -17.3026 -17.1210 -17.1206 -16.3663 -16.3650 -16.1488 -16.1477 -15.7289 -15.7279 -15.6969 -15.6960 -15.5956 -15.5951 -15.5801 -15.5780 -6.4521 -6.4512 -6.1052 -6.1035 -4.7559 -4.7529 -4.4260 -4.4230 -3.5761 -3.5732 -3.4596 -3.4589 -3.3866 -3.3847 -3.2753 -3.2717 -1.4696 -1.4665 -1.2501 -1.2474 -0.9624 -0.9608 -0.8739 -0.8708 -0.6491 -0.6453 -0.4756 -0.4731 -0.1780 -0.1705 -0.0429 -0.0394 0.0387 0.0420 0.2559 0.2627 0.4893 0.4925 0.6387 0.6429 0.9061 0.9122 1.0305 1.0346 1.0965 1.1003 1.2513 1.2570 9.2045 9.2069 9.9503 9.9531 10.5758 10.5808 10.9190 10.9265 11.0209 11.0231 11.1050 11.1078 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 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 = 0.2000 0.3912-0.3708 ( 6086 PWs) bands (ev): -17.2207 -17.2205 -17.2165 -17.2164 -16.2619 -16.2610 -16.2470 -16.2469 -15.7252 -15.7242 -15.7096 -15.7095 -15.5822 -15.5811 -15.5772 -15.5760 -6.3194 -6.3191 -6.2769 -6.2760 -4.5984 -4.5981 -4.4374 -4.4354 -3.5765 -3.5744 -3.5474 -3.5467 -3.3943 -3.3932 -3.2766 -3.2748 -1.4912 -1.4903 -1.4133 -1.4120 -0.8560 -0.8547 -0.8228 -0.8225 -0.6570 -0.6544 -0.6069 -0.6060 -0.0903 -0.0854 -0.0228 -0.0160 0.1407 0.1452 0.3359 0.3400 0.5423 0.5451 0.6939 0.6945 0.8248 0.8297 0.8762 0.8793 1.1420 1.1446 1.1922 1.1945 9.6554 9.6569 9.6604 9.6627 10.5819 10.5862 10.7633 10.7691 11.0653 11.0674 11.1859 11.1874 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 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 = 0.4000-0.0000-0.0000 ( 6134 PWs) bands (ev): -17.3690 -17.3690 -17.0371 -17.0371 -16.5218 -16.5218 -16.1620 -16.1620 -15.7238 -15.7238 -15.6691 -15.6691 -15.5006 -15.5006 -15.4959 -15.4959 -6.7058 -6.7058 -6.1113 -6.1113 -4.9522 -4.9522 -4.3940 -4.3940 -3.5402 -3.5402 -3.3590 -3.3590 -3.3227 -3.3227 -3.1050 -3.1050 -1.4729 -1.4729 -1.2247 -1.2247 -1.1443 -1.1443 -1.0273 -1.0273 -0.6494 -0.6494 -0.6117 -0.6117 0.0414 0.0414 0.1214 0.1214 0.1339 0.1339 0.3560 0.3560 0.3891 0.3891 0.5169 0.5169 0.9705 0.9705 1.2324 1.2324 1.2426 1.2426 1.3226 1.3226 8.7221 8.7221 9.8095 9.8095 10.6417 10.6417 10.8252 10.8252 11.0157 11.0157 11.3756 11.3756 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 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 = 0.4000-0.0000 0.1854 ( 6083 PWs) bands (ev): -17.3297 -17.3296 -17.1002 -17.1001 -16.4650 -16.4648 -16.2179 -16.2174 -15.7054 -15.7052 -15.6649 -15.6644 -15.4999 -15.4999 -15.4965 -15.4965 -6.6517 -6.6515 -6.2537 -6.2536 -4.7844 -4.7843 -4.4050 -4.4037 -3.5407 -3.5402 -3.4267 -3.4267 -3.2765 -3.2763 -3.1495 -3.1493 -1.4495 -1.4478 -1.2180 -1.2158 -1.0710 -1.0687 -1.0402 -1.0384 -0.6092 -0.6082 -0.5929 -0.5928 -0.0116 -0.0076 0.0311 0.0316 0.1221 0.1240 0.1567 0.1572 0.4777 0.4799 0.5407 0.5409 0.9001 0.9012 0.9954 0.9972 1.4116 1.4134 1.5111 1.5124 8.9408 8.9409 9.7602 9.7604 10.7405 10.7417 10.8234 10.8247 10.9948 10.9962 11.3805 11.3815 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 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 = 0.4000-0.0000-0.3708 ( 6094 PWs) bands (ev): -17.2254 -17.2253 -17.2252 -17.2250 -16.3422 -16.3417 -16.3414 -16.3409 -15.6748 -15.6743 -15.6741 -15.6736 -15.4983 -15.4983 -15.4982 -15.4982 -6.4895 -6.4894 -6.4892 -6.4888 -4.5231 -4.5224 -4.5220 -4.5209 -3.5087 -3.5073 -3.5065 -3.5055 -3.2231 -3.2227 -3.2218 -3.2218 -1.3478 -1.3473 -1.3449 -1.3446 -0.9887 -0.9881 -0.9858 -0.9847 -0.5636 -0.5628 -0.5620 -0.5606 -0.0630 -0.0622 -0.0594 -0.0510 0.0497 0.0525 0.0568 0.0590 0.5131 0.5137 0.5201 0.5210 0.8878 0.8900 0.8958 0.8972 1.5549 1.5568 1.5571 1.5585 9.4311 9.4311 9.4314 9.4321 10.7960 10.7965 10.7967 10.8022 11.1629 11.1673 11.1677 11.1690 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 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 = 0.4000 0.1956-0.0000 ( 6108 PWs) bands (ev): -17.2897 -17.2896 -16.9538 -16.9534 -16.5981 -16.5977 -16.2333 -16.2331 -15.7161 -15.7155 -15.6644 -15.6636 -15.5487 -15.5473 -15.5378 -15.5362 -6.5132 -6.5128 -5.9176 -5.9165 -5.1066 -5.1053 -4.5561 -4.5559 -3.4608 -3.4600 -3.3104 -3.3099 -3.2627 -3.2597 -3.1168 -3.1125 -1.3655 -1.3636 -1.3241 -1.3183 -1.2515 -1.2457 -0.9898 -0.9875 -0.5056 -0.5021 -0.4720 -0.4700 -0.2308 -0.2305 -0.1851 -0.1848 0.0631 0.0656 0.2663 0.2698 0.4758 0.4778 0.6058 0.6094 1.0323 1.0340 1.1620 1.1633 1.2363 1.2364 1.2494 1.2500 9.0503 9.0511 10.0110 10.0126 10.5657 10.5686 10.7285 10.7287 11.1739 11.1746 11.2790 11.2792 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 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 = 0.4000 0.1956 0.1854 ( 6097 PWs) bands (ev): -17.2526 -17.2524 -17.0255 -17.0251 -16.5284 -16.5278 -16.2820 -16.2814 -15.7029 -15.7021 -15.6644 -15.6632 -15.5482 -15.5461 -15.5397 -15.5377 -6.4587 -6.4578 -6.0681 -6.0668 -4.9278 -4.9260 -4.5616 -4.5593 -3.4847 -3.4818 -3.3789 -3.3774 -3.2265 -3.2240 -3.1436 -3.1398 -1.4585 -1.4565 -1.2919 -1.2872 -1.1103 -1.1064 -0.9874 -0.9840 -0.6063 -0.6014 -0.5288 -0.5261 -0.2488 -0.2392 -0.1197 -0.1128 0.1556 0.1596 0.2355 0.2385 0.5380 0.5430 0.5797 0.5872 0.8410 0.8432 0.9421 0.9448 1.3506 1.3522 1.4445 1.4471 9.2347 9.2362 9.9202 9.9226 10.7554 10.7589 10.8111 10.8147 11.0788 11.0841 11.2531 11.2563 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 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 = 0.4000 0.1956-0.3708 ( 6094 PWs) bands (ev): -17.1535 -17.1531 -17.1512 -17.1511 -16.4011 -16.4000 -16.3955 -16.3952 -15.6798 -15.6780 -15.6750 -15.6744 -15.5448 -15.5441 -15.5424 -15.5413 -6.3069 -6.3067 -6.2916 -6.2904 -4.6919 -4.6918 -4.6421 -4.6396 -3.4809 -3.4792 -3.4607 -3.4604 -3.2005 -3.1980 -3.1746 -3.1720 -1.4167 -1.4140 -1.4033 -1.4013 -0.9598 -0.9584 -0.9533 -0.9521 -0.6979 -0.6957 -0.5983 -0.5950 -0.2304 -0.2211 -0.1135 -0.1084 0.2726 0.2743 0.3257 0.3307 0.4404 0.4443 0.5207 0.5256 0.7662 0.7671 0.8232 0.8235 1.4742 1.4762 1.4776 1.4795 9.6170 9.6188 9.6633 9.6642 10.8320 10.8344 10.9440 10.9508 11.1136 11.1142 11.1720 11.1740 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 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 = 0.4000 0.3912-0.0000 ( 6091 PWs) bands (ev): -17.0773 -17.0773 -16.8095 -16.8092 -16.7294 -16.7289 -16.4470 -16.4469 -15.6900 -15.6889 -15.6459 -15.6444 -15.6353 -15.6337 -15.6033 -15.6012 -6.0421 -6.0421 -5.5124 -5.5115 -5.4537 -5.4523 -4.9488 -4.9482 -3.2871 -3.2848 -3.2048 -3.2029 -3.1899 -3.1867 -3.1479 -3.1434 -1.3424 -1.3343 -1.2847 -1.2766 -1.2108 -1.2039 -1.0833 -1.0750 -0.5791 -0.5737 -0.5165 -0.5116 -0.4699 -0.4642 -0.3658 -0.3622 0.0761 0.0793 0.3050 0.3085 0.3324 0.3344 0.5352 0.5382 1.1131 1.1143 1.1321 1.1345 1.1852 1.1866 1.2224 1.2233 9.7703 9.7727 10.3384 10.3423 10.4260 10.4295 10.6896 10.6903 11.0440 11.0467 11.2090 11.2090 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 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 = 0.4000 0.3912 0.1854 ( 6092 PWs) bands (ev): -17.0524 -17.0521 -16.8888 -16.8883 -16.6478 -16.6471 -16.4737 -16.4730 -15.6883 -15.6869 -15.6595 -15.6581 -15.6247 -15.6229 -15.6054 -15.6032 -5.9985 -5.9971 -5.7037 -5.7018 -5.2346 -5.2327 -4.9486 -4.9464 -3.3211 -3.3182 -3.2730 -3.2717 -3.1924 -3.1898 -3.1370 -3.1344 -1.4506 -1.4473 -1.3285 -1.3215 -1.1406 -1.1340 -1.0386 -1.0355 -0.7153 -0.7118 -0.5385 -0.5314 -0.3790 -0.3706 -0.2369 -0.2319 0.0869 0.0908 0.2558 0.2577 0.4736 0.4775 0.5977 0.6006 0.9576 0.9628 1.0200 1.0225 1.2143 1.2164 1.2804 1.2845 9.9017 9.9048 10.2738 10.2743 10.5939 10.5971 10.8426 10.8458 11.0090 11.0139 11.1833 11.1851 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 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 = 0.4000 0.3912-0.3708 ( 6088 PWs) bands (ev): -16.9874 -16.9871 -16.9804 -16.9803 -16.5526 -16.5520 -16.5408 -16.5406 -15.6837 -15.6821 -15.6714 -15.6701 -15.6168 -15.6149 -15.6091 -15.6072 -5.9074 -5.9073 -5.8435 -5.8425 -5.0834 -5.0831 -4.9719 -4.9707 -3.3428 -3.3423 -3.3372 -3.3372 -3.2048 -3.2028 -3.1343 -3.1326 -1.4960 -1.4945 -1.3952 -1.3916 -1.1342 -1.1298 -0.9656 -0.9638 -0.7418 -0.7395 -0.6205 -0.6150 -0.2724 -0.2656 -0.2075 -0.2045 0.1923 0.1941 0.2226 0.2226 0.6124 0.6125 0.6344 0.6355 0.8367 0.8422 0.8961 0.9000 1.2431 1.2466 1.2757 1.2788 10.1496 10.1527 10.1761 10.1778 10.7412 10.7451 10.8946 10.9012 11.0901 11.0905 11.1824 11.1870 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 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 0.1956-0.1854 ( 6099 PWs) bands (ev): -17.5729 -17.5729 -17.1494 -17.1491 -16.3342 -16.3330 -15.7800 -15.7762 -15.7550 -15.7545 -15.7134 -15.7094 -15.5475 -15.5460 -15.5302 -15.5284 -7.0244 -7.0242 -6.1988 -6.1974 -4.7819 -4.7796 -4.0364 -4.0342 -3.8870 -3.8828 -3.5972 -3.5955 -3.4516 -3.4483 -3.1267 -3.1228 -1.3590 -1.3546 -1.1507 -1.1432 -0.9446 -0.9402 -0.6892 -0.6871 -0.5126 -0.5086 -0.4073 -0.4017 -0.2005 -0.1841 0.0195 0.0303 0.0831 0.0872 0.2913 0.2924 0.3831 0.3862 0.7414 0.7447 0.8938 0.8979 1.1122 1.1197 1.1358 1.1446 1.3936 1.4032 8.0186 8.0198 9.8150 9.8196 10.6998 10.7059 10.8109 10.8199 11.1068 11.1132 11.3279 11.3334 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 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 0.3912-0.1854 ( 6078 PWs) bands (ev): -17.3954 -17.3952 -17.2138 -17.2134 -16.2399 -16.2384 -15.9999 -15.9988 -15.7445 -15.7441 -15.7300 -15.7295 -15.5827 -15.5821 -15.5711 -15.5690 -6.6354 -6.6350 -6.2970 -6.2956 -4.4601 -4.4555 -4.1278 -4.1230 -3.7366 -3.7336 -3.5933 -3.5902 -3.5461 -3.5429 -3.3917 -3.3869 -1.4618 -1.4591 -1.2130 -1.2125 -0.7859 -0.7821 -0.7534 -0.7523 -0.5656 -0.5621 -0.5256 -0.5229 -0.2013 -0.1903 -0.1352 -0.1261 0.1504 0.1565 0.2758 0.2808 0.5202 0.5250 0.6710 0.6741 0.9359 0.9409 1.0119 1.0194 1.0830 1.0859 1.2194 1.2270 8.8999 8.9021 9.7965 9.7994 10.5461 10.5501 10.9083 10.9150 11.0199 11.0216 11.1052 11.1080 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 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 =-0.2000 0.1956-0.1854 ( 6096 PWs) bands (ev): -17.4848 -17.4847 -17.0808 -17.0804 -16.4320 -16.4309 -15.9613 -15.9601 -15.7409 -15.7403 -15.6610 -15.6595 -15.5502 -15.5483 -15.5328 -15.5310 -6.8597 -6.8592 -6.0749 -6.0734 -4.9230 -4.9211 -4.2063 -4.2030 -3.7508 -3.7468 -3.5009 -3.4998 -3.3569 -3.3545 -3.1233 -3.1193 -1.4271 -1.4239 -1.1527 -1.1478 -1.0914 -1.0868 -0.7115 -0.7094 -0.5558 -0.5532 -0.4565 -0.4526 -0.1625 -0.1573 -0.0715 -0.0634 0.1599 0.1697 0.2906 0.2912 0.3967 0.4019 0.6858 0.6886 0.8121 0.8163 1.0585 1.0646 1.2008 1.2057 1.4307 1.4368 8.3860 8.3871 9.8761 9.8784 10.7217 10.7265 10.8381 10.8453 11.0931 11.0948 11.4051 11.4131 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 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 =-0.2000 0.3912-0.1854 ( 6074 PWs) bands (ev): -17.3028 -17.3026 -17.1211 -17.1207 -16.3662 -16.3650 -16.1488 -16.1478 -15.7289 -15.7279 -15.6970 -15.6960 -15.5955 -15.5950 -15.5802 -15.5781 -6.4520 -6.4512 -6.1052 -6.1036 -4.7558 -4.7529 -4.4260 -4.4230 -3.5761 -3.5732 -3.4596 -3.4589 -3.3866 -3.3847 -3.2753 -3.2717 -1.4696 -1.4665 -1.2501 -1.2474 -0.9624 -0.9608 -0.8739 -0.8708 -0.6491 -0.6453 -0.4756 -0.4731 -0.1780 -0.1705 -0.0429 -0.0394 0.0387 0.0420 0.2559 0.2627 0.4894 0.4925 0.6387 0.6429 0.9062 0.9122 1.0305 1.0346 1.0965 1.1002 1.2513 1.2570 9.2046 9.2069 9.9503 9.9530 10.5758 10.5808 10.9191 10.9265 11.0209 11.0231 11.1050 11.1078 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 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 =-0.4000 0.1956-0.1854 ( 6097 PWs) bands (ev): -17.2526 -17.2524 -17.0255 -17.0251 -16.5284 -16.5278 -16.2820 -16.2814 -15.7029 -15.7021 -15.6644 -15.6632 -15.5482 -15.5461 -15.5397 -15.5378 -6.4587 -6.4578 -6.0681 -6.0668 -4.9278 -4.9260 -4.5617 -4.5594 -3.4847 -3.4818 -3.3789 -3.3774 -3.2265 -3.2240 -3.1436 -3.1398 -1.4585 -1.4565 -1.2919 -1.2872 -1.1103 -1.1064 -0.9874 -0.9840 -0.6063 -0.6014 -0.5288 -0.5261 -0.2487 -0.2392 -0.1197 -0.1128 0.1556 0.1596 0.2355 0.2385 0.5380 0.5430 0.5798 0.5872 0.8411 0.8432 0.9421 0.9448 1.3506 1.3522 1.4445 1.4471 9.2347 9.2362 9.9202 9.9226 10.7554 10.7589 10.8111 10.8147 11.0788 11.0841 11.2530 11.2563 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 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 =-0.4000 0.3912-0.1854 ( 6092 PWs) bands (ev): -17.0524 -17.0521 -16.8888 -16.8883 -16.6477 -16.6470 -16.4738 -16.4731 -15.6883 -15.6869 -15.6595 -15.6582 -15.6247 -15.6229 -15.6054 -15.6032 -5.9984 -5.9971 -5.7037 -5.7018 -5.2346 -5.2327 -4.9486 -4.9464 -3.3211 -3.3182 -3.2730 -3.2717 -3.1924 -3.1899 -3.1370 -3.1344 -1.4506 -1.4473 -1.3285 -1.3215 -1.1406 -1.1339 -1.0386 -1.0355 -0.7153 -0.7118 -0.5385 -0.5313 -0.3790 -0.3706 -0.2369 -0.2319 0.0869 0.0908 0.2557 0.2577 0.4736 0.4775 0.5977 0.6006 0.9576 0.9629 1.0201 1.0225 1.2142 1.2163 1.2803 1.2845 9.9017 9.9048 10.2738 10.2743 10.5939 10.5971 10.8426 10.8458 11.0091 11.0140 11.1833 11.1851 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 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 4.2656 ev ! total energy = -306.23361271 Ry Harris-Foulkes estimate = -306.23361272 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -164.00314867 Ry hartree contribution = 114.60384567 Ry xc contribution = -85.87898949 Ry ewald contribution = -170.95532022 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 32 iterations Writing output data file SiO2.save init_run : 7.60s CPU 4.02s WALL ( 1 calls) electrons : 570.98s CPU 307.06s WALL ( 1 calls) Called by init_run: wfcinit : 6.63s CPU 3.45s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 477.18s CPU 256.77s WALL ( 32 calls) sum_band : 83.29s CPU 44.26s WALL ( 32 calls) v_of_rho : 0.45s CPU 0.24s WALL ( 33 calls) v_h : 0.02s CPU 0.02s WALL ( 33 calls) v_xc : 0.42s CPU 0.22s WALL ( 33 calls) newd : 9.56s CPU 5.51s WALL ( 33 calls) mix_rho : 0.41s CPU 0.21s WALL ( 32 calls) Called by c_bands: init_us_2 : 1.86s CPU 1.04s WALL ( 2145 calls) cegterg : 456.96s CPU 246.45s WALL ( 1056 calls) Called by sum_band: sum_band:bec : 18.72s CPU 9.47s WALL ( 1056 calls) addusdens : 3.26s CPU 2.21s WALL ( 32 calls) Called by *egterg: h_psi : 290.48s CPU 154.91s WALL ( 3440 calls) s_psi : 31.02s CPU 15.94s WALL ( 3440 calls) g_psi : 0.51s CPU 0.27s WALL ( 2351 calls) cdiaghg : 86.55s CPU 48.99s WALL ( 3407 calls) cegterg:over : 20.83s CPU 11.00s WALL ( 2351 calls) cegterg:upda : 12.91s CPU 7.03s WALL ( 2351 calls) cegterg:last : 4.63s CPU 2.89s WALL ( 1076 calls) cdiaghg:chol : 4.86s CPU 2.82s WALL ( 3407 calls) cdiaghg:inve : 3.02s CPU 1.72s WALL ( 3407 calls) cdiaghg:para : 5.66s CPU 3.27s WALL ( 6814 calls) Called by h_psi: h_psi:vloc : 225.85s CPU 121.27s WALL ( 3440 calls) h_psi:vnl : 63.70s CPU 33.17s WALL ( 3440 calls) add_vuspsi : 36.70s CPU 18.97s WALL ( 3440 calls) General routines calbec : 37.52s CPU 19.63s WALL ( 4496 calls) fft : 1.12s CPU 0.57s WALL ( 1007 calls) ffts : 0.16s CPU 0.08s WALL ( 260 calls) fftw : 251.78s CPU 135.15s WALL ( 990980 calls) interpolate : 0.44s CPU 0.22s WALL ( 260 calls) Parallel routines fft_scatter : 127.12s CPU 67.83s WALL ( 992247 calls) PWSCF : 9m42.69s CPU 5m16.72s WALL This run was terminated on: 20:58:44 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=