Program PWSCF v.5.1.1 starts on 16Jul2015 at 17:40:45 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), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 68 20 5336 2326 368 Max 119 69 21 5341 2349 372 Sum 3793 2185 649 170815 74703 11823 bravais-lattice index = 14 lattice parameter (alat) = 12.2254 a.u. unit-cell volume = 1432.2194 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 53.0000 Ry charge density cutoff = 368.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.225407 celldm(2)= 1.000000 celldm(3)= 0.905029 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.499908 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.499908 0.866078 0.000000 ) a(3) = ( 0.000000 0.000000 0.905029 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577209 -0.000000 ) b(2) = ( 0.000000 1.154630 -0.000000 ) b(3) = ( 0.000000 0.000000 1.104937 ) PseudoPot. # 1 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Ru read from file: /home/autes/Pseudo/Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 0c52cdb75a9e7ce306835bb52173403e Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Br 7.00 79.90400 Br( 1.00) Ru 16.00 101.07000 Ru( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2762343), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5524686), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886575 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886575 0.2762343), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886575 -0.5524686), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5773150 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5773150 0.2762343), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773150 -0.5524686), wk = 0.0156250 k( 10) = ( 0.2500000 0.1443023 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.1443023 0.2762343), wk = 0.0625000 k( 12) = ( 0.2500000 0.1443023 -0.5524686), wk = 0.0312500 k( 13) = ( 0.2500000 0.4329598 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.4329598 0.2762343), wk = 0.0625000 k( 15) = ( 0.2500000 0.4329598 -0.5524686), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4330127 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4330127 0.2762343), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4330127 -0.5524686), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1443552 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1443552 0.2762343), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1443552 -0.5524686), wk = 0.0312500 k( 22) = ( -0.5000000 -0.2886046 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.2886046 0.2762343), wk = 0.0312500 k( 24) = ( -0.5000000 -0.2886046 -0.5524686), wk = 0.0156250 k( 25) = ( -0.5000000 0.0000529 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.0000529 0.2762343), wk = 0.0625000 k( 27) = ( -0.5000000 0.0000529 -0.5524686), wk = 0.0312500 k( 28) = ( -0.5000000 -0.8659196 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.8659196 0.2762343), wk = 0.0312500 k( 30) = ( -0.5000000 -0.8659196 -0.5524686), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 170815 G-vectors FFT dimensions: ( 75, 75, 72) Smooth grid: 74703 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 604, 88) NL pseudopotentials 0.70 Mb ( 302, 152) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5341) G-vector shells 0.02 Mb ( 2686) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.24 Mb ( 604, 352) Each subspace H/S matrix 1.89 Mb ( 352, 352) Each matrix 0.41 Mb ( 152, 2, 88) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 73.99856, renormalised to 74.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 82.0 Mb Self-consistent Calculation iteration # 1 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.87E-04, avg # of iterations = 1.0 total cpu time spent up to now is 30.9 secs total energy = -573.15725116 Ry Harris-Foulkes estimate = -573.47230280 Ry estimated scf accuracy < 0.73078738 Ry iteration # 2 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.88E-04, avg # of iterations = 2.4 negative rho (up, down): 9.468E-04 0.000E+00 total cpu time spent up to now is 43.6 secs total energy = -573.31136547 Ry Harris-Foulkes estimate = -573.45352743 Ry estimated scf accuracy < 0.74692561 Ry iteration # 3 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.88E-04, avg # of iterations = 2.0 negative rho (up, down): 1.560E-05 0.000E+00 total cpu time spent up to now is 54.9 secs total energy = -573.26257471 Ry Harris-Foulkes estimate = -573.36684129 Ry estimated scf accuracy < 0.66704207 Ry iteration # 4 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.01E-04, avg # of iterations = 1.0 total cpu time spent up to now is 65.2 secs total energy = -573.31532426 Ry Harris-Foulkes estimate = -573.27125362 Ry estimated scf accuracy < 0.04894025 Ry iteration # 5 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.61E-05, avg # of iterations = 3.5 total cpu time spent up to now is 78.9 secs total energy = -573.29269578 Ry Harris-Foulkes estimate = -573.32466360 Ry estimated scf accuracy < 0.11957295 Ry iteration # 6 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.61E-05, avg # of iterations = 2.5 total cpu time spent up to now is 90.7 secs total energy = -573.32284456 Ry Harris-Foulkes estimate = -573.29704137 Ry estimated scf accuracy < 0.00745308 Ry iteration # 7 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 4.2 total cpu time spent up to now is 103.4 secs total energy = -573.34536894 Ry Harris-Foulkes estimate = -573.32311437 Ry estimated scf accuracy < 0.01075299 Ry iteration # 8 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 2.0 total cpu time spent up to now is 116.4 secs total energy = -573.30543137 Ry Harris-Foulkes estimate = -573.34720423 Ry estimated scf accuracy < 0.21383981 Ry iteration # 9 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 2.0 total cpu time spent up to now is 129.2 secs total energy = -573.31179383 Ry Harris-Foulkes estimate = -573.30661045 Ry estimated scf accuracy < 0.02820128 Ry iteration # 10 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 139.6 secs total energy = -573.32232819 Ry Harris-Foulkes estimate = -573.31186718 Ry estimated scf accuracy < 0.01149711 Ry iteration # 11 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 149.9 secs total energy = -573.32950688 Ry Harris-Foulkes estimate = -573.32235033 Ry estimated scf accuracy < 0.01369835 Ry iteration # 12 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 160.3 secs total energy = -573.33120473 Ry Harris-Foulkes estimate = -573.32952210 Ry estimated scf accuracy < 0.01975287 Ry iteration # 13 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 170.7 secs total energy = -573.33184713 Ry Harris-Foulkes estimate = -573.33120857 Ry estimated scf accuracy < 0.01588558 Ry iteration # 14 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 181.0 secs total energy = -573.33963066 Ry Harris-Foulkes estimate = -573.33189538 Ry estimated scf accuracy < 0.00360791 Ry iteration # 15 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.88E-06, avg # of iterations = 1.0 total cpu time spent up to now is 191.4 secs total energy = -573.34305237 Ry Harris-Foulkes estimate = -573.33964091 Ry estimated scf accuracy < 0.00321740 Ry iteration # 16 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.35E-06, avg # of iterations = 1.0 total cpu time spent up to now is 201.8 secs total energy = -573.35205741 Ry Harris-Foulkes estimate = -573.34310374 Ry estimated scf accuracy < 0.00009819 Ry iteration # 17 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 3.3 total cpu time spent up to now is 216.7 secs total energy = -573.35590910 Ry Harris-Foulkes estimate = -573.35207510 Ry estimated scf accuracy < 0.00015690 Ry iteration # 18 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.0 total cpu time spent up to now is 227.8 secs total energy = -573.35736966 Ry Harris-Foulkes estimate = -573.35591321 Ry estimated scf accuracy < 0.00069297 Ry iteration # 19 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 240.8 secs total energy = -573.35826498 Ry Harris-Foulkes estimate = -573.35737012 Ry estimated scf accuracy < 0.00068194 Ry iteration # 20 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 251.2 secs total energy = -573.35868590 Ry Harris-Foulkes estimate = -573.35826516 Ry estimated scf accuracy < 0.00064155 Ry iteration # 21 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 261.5 secs total energy = -573.35945982 Ry Harris-Foulkes estimate = -573.35868757 Ry estimated scf accuracy < 0.00018147 Ry iteration # 22 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 271.9 secs total energy = -573.35985763 Ry Harris-Foulkes estimate = -573.35946001 Ry estimated scf accuracy < 0.00020549 Ry iteration # 23 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 282.2 secs total energy = -573.36017528 Ry Harris-Foulkes estimate = -573.35985780 Ry estimated scf accuracy < 0.00012635 Ry iteration # 24 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 292.6 secs total energy = -573.36039127 Ry Harris-Foulkes estimate = -573.36017540 Ry estimated scf accuracy < 0.00008262 Ry iteration # 25 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 1.0 total cpu time spent up to now is 303.0 secs total energy = -573.36052794 Ry Harris-Foulkes estimate = -573.36039142 Ry estimated scf accuracy < 0.00003490 Ry iteration # 26 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 314.3 secs total energy = -573.36077464 Ry Harris-Foulkes estimate = -573.36052893 Ry estimated scf accuracy < 0.00001171 Ry iteration # 27 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 1.0 total cpu time spent up to now is 324.7 secs total energy = -573.36085320 Ry Harris-Foulkes estimate = -573.36077483 Ry estimated scf accuracy < 0.00000003 Ry iteration # 28 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 340.8 secs total energy = -573.36088358 Ry Harris-Foulkes estimate = -573.36085323 Ry estimated scf accuracy < 0.00000169 Ry iteration # 29 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 2.0 total cpu time spent up to now is 354.3 secs total energy = -573.36090291 Ry Harris-Foulkes estimate = -573.36088358 Ry estimated scf accuracy < 0.00000057 Ry iteration # 30 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 2.0 total cpu time spent up to now is 365.7 secs total energy = -573.36091404 Ry Harris-Foulkes estimate = -573.36090291 Ry estimated scf accuracy < 0.00000031 Ry iteration # 31 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 1.0 total cpu time spent up to now is 376.1 secs total energy = -573.36091975 Ry Harris-Foulkes estimate = -573.36091404 Ry estimated scf accuracy < 0.00000025 Ry iteration # 32 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 2.0 total cpu time spent up to now is 388.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9331 PWs) bands (ev): -66.7432 -66.7432 -66.7136 -66.7136 -39.1453 -39.1453 -39.0586 -39.0586 -35.9323 -35.9323 -35.7412 -35.7412 -35.5816 -35.5816 -35.5389 -35.5389 -10.0177 -10.0177 -9.2289 -9.2289 -9.2177 -9.2177 -9.0032 -9.0032 -8.8507 -8.8507 -8.6825 -8.6825 -0.2957 -0.2957 0.2376 0.2376 0.3680 0.3680 0.5315 0.5315 1.4871 1.4871 1.7764 1.7764 1.9902 1.9902 2.1950 2.1950 2.3362 2.3362 2.4859 2.4859 2.5529 2.5529 2.5793 2.5793 2.7542 2.7542 2.8613 2.8613 3.4284 3.4284 4.0474 4.0474 4.1328 4.1328 4.7051 4.7051 4.7471 4.7471 5.0045 5.0045 5.1498 5.1498 5.8767 5.8767 5.9672 5.9672 6.5572 6.5572 6.8191 6.8191 7.0131 7.0131 7.8563 7.8563 8.0610 8.0610 10.6291 10.6291 11.5540 11.5540 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 0.9984 0.9984 0.4452 0.4452 0.0000 0.0000 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 0.2762 ( 9320 PWs) bands (ev): -66.7412 -66.7412 -66.7156 -66.7156 -39.1373 -39.1369 -39.0659 -39.0656 -35.9160 -35.9155 -35.7598 -35.7592 -35.5782 -35.5781 -35.5427 -35.5427 -9.9020 -9.9015 -9.2266 -9.2238 -9.2109 -9.2105 -9.1419 -9.1380 -8.8572 -8.8571 -8.6974 -8.6962 -0.0123 -0.0093 0.5281 0.5430 0.6543 0.6592 0.7232 0.7343 1.4336 1.4501 1.5244 1.5492 1.6194 1.6226 1.8422 1.8636 1.8706 1.9103 2.0872 2.1592 2.2402 2.2587 2.8538 2.8850 2.9744 2.9945 3.2900 3.3080 3.4070 3.4086 3.8072 3.8191 4.1765 4.2148 4.4755 4.5008 4.6705 4.6709 5.1545 5.1709 5.3009 5.3103 5.8269 5.8574 5.8939 5.9047 6.1736 6.1790 7.1632 7.1747 7.3735 7.3765 7.9259 7.9378 8.1460 8.1472 11.4020 11.4036 12.0328 12.0366 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 0.9996 0.9943 0.9875 0.0000 0.0000 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 0.0000-0.5525 ( 9398 PWs) bands (ev): -66.7388 -66.7388 -66.7180 -66.7180 -39.1267 -39.1267 -39.0752 -39.0752 -35.8939 -35.8939 -35.7833 -35.7833 -35.5736 -35.5736 -35.5476 -35.5476 -9.7071 -9.7071 -9.3655 -9.3655 -9.2188 -9.2188 -9.2014 -9.2014 -8.8640 -8.8640 -8.7046 -8.7046 0.5684 0.5684 0.8317 0.8317 0.9504 0.9504 1.0505 1.0505 1.2198 1.2198 1.4386 1.4386 1.5005 1.5005 1.5867 1.5867 1.6641 1.6641 1.7868 1.7868 1.9155 1.9155 2.0572 2.0572 3.1751 3.1751 3.4204 3.4204 3.7807 3.7807 3.9065 3.9065 4.1403 4.1403 4.4462 4.4462 4.4764 4.4764 5.5302 5.5302 5.5641 5.5641 5.5986 5.5986 5.6753 5.6753 5.7402 5.7402 7.6383 7.6383 7.8650 7.8650 7.9905 7.9905 8.1975 8.1975 12.3032 12.3032 12.5501 12.5501 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 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 0.2887-0.0000 ( 9305 PWs) bands (ev): -66.7432 -66.7432 -66.7136 -66.7136 -39.1453 -39.1453 -39.0586 -39.0586 -35.9323 -35.9323 -35.7412 -35.7412 -35.5816 -35.5816 -35.5389 -35.5389 -9.9310 -9.9309 -9.2934 -9.2889 -9.2387 -9.2337 -8.9810 -8.9807 -8.8803 -8.8802 -8.7144 -8.7141 -0.1979 -0.1978 0.3778 0.3785 0.4885 0.4896 0.6652 0.6667 1.5128 1.5129 1.7291 1.7458 1.8266 1.8322 2.0212 2.0241 2.2263 2.2299 2.3031 2.3058 2.4350 2.4587 2.6424 2.6505 2.7869 2.7909 3.2229 3.2256 3.3604 3.3648 3.7967 3.8264 4.1445 4.1769 4.4154 4.4290 4.6163 4.6228 5.0026 5.0040 5.1459 5.1478 5.7086 5.7128 6.0117 6.0171 6.6491 6.6524 6.9863 6.9988 7.2272 7.2368 7.9510 7.9526 8.1429 8.1462 11.4939 11.4952 12.0068 12.0087 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 0.0295 0.0201 0.0000 0.0000 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 0.2887 0.2762 ( 9331 PWs) bands (ev): -66.7412 -66.7412 -66.7156 -66.7156 -39.1373 -39.1369 -39.0659 -39.0656 -35.9160 -35.9155 -35.7598 -35.7592 -35.5782 -35.5781 -35.5427 -35.5427 -9.8222 -9.8217 -9.2867 -9.2821 -9.2328 -9.2285 -9.1011 -9.0970 -8.8880 -8.8869 -8.7342 -8.7324 0.0407 0.0446 0.5898 0.6104 0.6632 0.6714 0.9073 0.9223 1.2644 1.2715 1.4120 1.4347 1.5666 1.5879 1.7469 1.7590 1.8993 1.9164 2.2013 2.2302 2.3595 2.3845 2.8597 2.8979 3.0314 3.0929 3.1804 3.2130 3.4492 3.4698 3.8433 3.8710 4.0932 4.1203 4.4355 4.4550 4.6834 4.6909 5.1693 5.1901 5.3040 5.3177 5.6777 5.6976 5.9078 5.9186 6.2789 6.2935 7.0775 7.0975 7.3002 7.3119 7.8791 7.8961 8.1436 8.1458 12.0367 12.0440 12.2406 12.2436 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 0.9844 0.9662 0.0000 0.0000 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 0.2887-0.5525 ( 9336 PWs) bands (ev): -66.7388 -66.7388 -66.7180 -66.7180 -39.1267 -39.1267 -39.0751 -39.0751 -35.8939 -35.8939 -35.7832 -35.7832 -35.5736 -35.5736 -35.5476 -35.5476 -9.6445 -9.6440 -9.3080 -9.3078 -9.2683 -9.2642 -9.2255 -9.2216 -8.8936 -8.8919 -8.7454 -8.7441 0.4621 0.4636 0.7655 0.7751 0.8447 0.8607 0.9880 1.0287 1.2110 1.2480 1.4069 1.4789 1.5099 1.5284 1.5608 1.5734 1.6365 1.6518 1.8891 1.9391 2.0584 2.0661 2.1271 2.1340 3.4900 3.5167 3.6346 3.6455 3.7974 3.8038 3.8871 3.9041 3.9715 4.0185 4.3980 4.4005 4.6276 4.6290 5.4289 5.4565 5.4792 5.5152 5.5475 5.6091 5.6590 5.6612 5.9063 5.9172 7.3394 7.3513 7.6157 7.6253 7.7121 7.7249 8.0304 8.0429 12.4052 12.4125 12.4910 12.4960 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 0.9860 0.9694 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 = 0.0000-0.5773 0.0000 ( 9318 PWs) bands (ev): -66.7432 -66.7432 -66.7136 -66.7136 -39.1453 -39.1453 -39.0585 -39.0585 -35.9323 -35.9323 -35.7412 -35.7412 -35.5816 -35.5816 -35.5389 -35.5389 -9.8093 -9.8093 -9.3948 -9.3948 -9.2478 -9.2478 -8.9719 -8.9719 -8.9034 -8.9034 -8.7390 -8.7390 -0.1247 -0.1247 0.5633 0.5633 0.6427 0.6427 0.9585 0.9585 1.5847 1.5847 1.6298 1.6298 1.7223 1.7223 1.7585 1.7585 2.1046 2.1046 2.1451 2.1451 2.3137 2.3137 2.5601 2.5601 2.7234 2.7234 3.2651 3.2651 3.4909 3.4909 3.8659 3.8659 3.9878 3.9878 4.3268 4.3268 4.7975 4.7975 4.9980 4.9980 5.1415 5.1415 5.3689 5.3689 5.9935 5.9935 6.6890 6.6890 7.1211 7.1211 7.5103 7.5103 8.0165 8.0165 8.4170 8.4170 12.6027 12.6027 12.8688 12.8688 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 0.1037 0.1037 0.0000 0.0000 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 = 0.0000-0.5773 0.2762 ( 9334 PWs) bands (ev): -66.7412 -66.7412 -66.7156 -66.7156 -39.1373 -39.1369 -39.0659 -39.0656 -35.9160 -35.9155 -35.7598 -35.7592 -35.5782 -35.5781 -35.5428 -35.5427 -9.7084 -9.7082 -9.3793 -9.3771 -9.2453 -9.2451 -9.0582 -9.0526 -8.9266 -8.9247 -8.7705 -8.7682 0.0890 0.0950 0.7139 0.7481 0.7971 0.8208 0.8878 0.8973 1.2272 1.2411 1.3449 1.4246 1.5145 1.5754 1.5871 1.6142 1.8384 1.8527 2.1928 2.1974 2.5832 2.6420 2.7036 2.7570 2.9270 2.9512 3.1538 3.1738 3.5333 3.5509 3.9586 3.9903 4.1400 4.1483 4.5146 4.5455 4.6762 4.7033 5.1551 5.1900 5.2901 5.3209 5.4022 5.4363 5.8965 5.9101 6.3527 6.3605 7.1372 7.1637 7.3515 7.3588 7.8513 7.8693 8.0973 8.1009 11.6397 11.6469 12.5070 12.5161 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 0.9931 0.9815 0.0000 0.0000 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 = 0.0000-0.5773-0.5525 ( 9340 PWs) bands (ev): -66.7388 -66.7388 -66.7180 -66.7180 -39.1266 -39.1266 -39.0752 -39.0752 -35.8939 -35.8939 -35.7832 -35.7832 -35.5736 -35.5736 -35.5476 -35.5476 -9.5491 -9.5491 -9.3519 -9.3519 -9.2442 -9.2442 -9.2274 -9.2274 -8.9365 -8.9365 -8.7887 -8.7887 0.4421 0.4421 0.7280 0.7280 0.7796 0.7796 0.9686 0.9686 1.1327 1.1327 1.3847 1.3847 1.4723 1.4723 1.6024 1.6024 1.7212 1.7212 2.0204 2.0204 2.1694 2.1694 2.2301 2.2301 3.5917 3.5917 3.7152 3.7152 3.7967 3.7967 4.0693 4.0693 4.1453 4.1453 4.4450 4.4450 4.8324 4.8324 5.2716 5.2716 5.3660 5.3660 5.6059 5.6059 5.6209 5.6209 6.0366 6.0366 7.0879 7.0879 7.3212 7.3212 7.5528 7.5528 7.8660 7.8660 11.8508 11.8508 11.9002 11.9002 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 0.0049 0.0049 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 0.1443-0.0000 ( 9305 PWs) bands (ev): -66.7432 -66.7432 -66.7136 -66.7136 -39.1453 -39.1453 -39.0586 -39.0586 -35.9323 -35.9323 -35.7412 -35.7412 -35.5816 -35.5816 -35.5389 -35.5389 -9.9310 -9.9309 -9.2934 -9.2889 -9.2387 -9.2337 -8.9810 -8.9807 -8.8803 -8.8802 -8.7144 -8.7141 -0.1979 -0.1978 0.3778 0.3785 0.4885 0.4896 0.6652 0.6667 1.5128 1.5129 1.7291 1.7458 1.8266 1.8322 2.0212 2.0241 2.2263 2.2299 2.3031 2.3058 2.4350 2.4587 2.6424 2.6505 2.7869 2.7909 3.2229 3.2256 3.3604 3.3648 3.7967 3.8264 4.1445 4.1769 4.4154 4.4290 4.6163 4.6228 5.0026 5.0040 5.1459 5.1478 5.7086 5.7128 6.0117 6.0171 6.6491 6.6524 6.9863 6.9988 7.2272 7.2368 7.9510 7.9526 8.1429 8.1462 11.4939 11.4952 12.0068 12.0087 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 0.0295 0.0201 0.0000 0.0000 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 0.1443 0.2762 ( 9331 PWs) bands (ev): -66.7412 -66.7412 -66.7156 -66.7156 -39.1373 -39.1369 -39.0659 -39.0656 -35.9160 -35.9155 -35.7598 -35.7592 -35.5782 -35.5781 -35.5427 -35.5427 -9.8222 -9.8217 -9.2867 -9.2821 -9.2328 -9.2285 -9.1011 -9.0970 -8.8880 -8.8869 -8.7342 -8.7324 0.0407 0.0446 0.5898 0.6104 0.6632 0.6714 0.9073 0.9223 1.2644 1.2715 1.4120 1.4347 1.5666 1.5879 1.7469 1.7590 1.8993 1.9164 2.2013 2.2302 2.3595 2.3845 2.8597 2.8979 3.0314 3.0929 3.1804 3.2130 3.4492 3.4698 3.8433 3.8710 4.0932 4.1203 4.4355 4.4550 4.6834 4.6909 5.1693 5.1901 5.3040 5.3177 5.6777 5.6976 5.9078 5.9186 6.2789 6.2935 7.0775 7.0975 7.3002 7.3119 7.8791 7.8961 8.1436 8.1458 12.0367 12.0440 12.2406 12.2436 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 0.9844 0.9662 0.0000 0.0000 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 0.1443-0.5525 ( 9336 PWs) bands (ev): -66.7388 -66.7388 -66.7180 -66.7180 -39.1267 -39.1267 -39.0751 -39.0751 -35.8939 -35.8939 -35.7832 -35.7832 -35.5736 -35.5736 -35.5476 -35.5476 -9.6445 -9.6440 -9.3080 -9.3078 -9.2683 -9.2642 -9.2255 -9.2216 -8.8936 -8.8919 -8.7454 -8.7441 0.4621 0.4636 0.7655 0.7751 0.8447 0.8607 0.9880 1.0287 1.2110 1.2480 1.4069 1.4789 1.5099 1.5284 1.5608 1.5734 1.6365 1.6518 1.8891 1.9391 2.0584 2.0661 2.1271 2.1340 3.4900 3.5167 3.6346 3.6455 3.7974 3.8038 3.8871 3.9041 3.9715 4.0185 4.3980 4.4005 4.6276 4.6290 5.4289 5.4565 5.4792 5.5152 5.5475 5.6091 5.6590 5.6612 5.9063 5.9172 7.3394 7.3513 7.6157 7.6253 7.7121 7.7249 8.0304 8.0429 12.4052 12.4125 12.4910 12.4959 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 0.9860 0.9694 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 0.4330-0.0000 ( 9368 PWs) bands (ev): -66.7432 -66.7432 -66.7136 -66.7136 -39.1454 -39.1454 -39.0586 -39.0586 -35.9323 -35.9323 -35.7412 -35.7412 -35.5816 -35.5816 -35.5389 -35.5389 -9.8129 -9.8129 -9.3667 -9.3667 -9.2768 -9.2768 -8.9577 -8.9577 -8.9136 -8.9136 -8.7388 -8.7388 -0.0595 -0.0595 0.5540 0.5540 0.5959 0.5959 0.8881 0.8881 1.5196 1.5196 1.6010 1.6010 1.7557 1.7557 1.8741 1.8741 2.0025 2.0025 2.1621 2.1621 2.3042 2.3042 2.7242 2.7242 2.8172 2.8172 3.2331 3.2331 3.5392 3.5392 3.7286 3.7286 3.8875 3.8875 4.2555 4.2555 4.8339 4.8339 4.9999 4.9999 5.1421 5.1421 5.5188 5.5188 5.9213 5.9213 6.7320 6.7320 7.2393 7.2393 7.3703 7.3703 8.1748 8.1748 8.3167 8.3167 12.2712 12.2712 12.7560 12.7561 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 0.9591 0.9591 0.0000 0.0000 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 0.4330 0.2762 ( 9338 PWs) bands (ev): -66.7412 -66.7412 -66.7156 -66.7156 -39.1373 -39.1369 -39.0659 -39.0656 -35.9160 -35.9155 -35.7598 -35.7592 -35.5782 -35.5781 -35.5428 -35.5427 -9.7128 -9.7126 -9.3536 -9.3513 -9.2686 -9.2685 -9.0596 -9.0546 -8.9182 -8.9181 -8.7747 -8.7722 0.1357 0.1400 0.6800 0.6889 0.7809 0.7818 0.9262 0.9361 1.2259 1.2614 1.3561 1.3742 1.5110 1.5498 1.5501 1.5860 1.8153 1.8298 2.3106 2.3170 2.5203 2.5349 2.7237 2.7239 2.9522 2.9915 3.1147 3.1516 3.6490 3.6669 3.8588 3.8676 4.1067 4.1200 4.5375 4.5616 4.7139 4.7346 5.1734 5.2085 5.2873 5.2991 5.5032 5.5458 5.8272 5.8469 6.3720 6.3764 7.1147 7.1426 7.2522 7.2553 7.8377 7.8548 8.2536 8.2548 11.7101 11.7111 12.3919 12.3925 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 0.9998 0.0000 0.0000 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 0.4330-0.5525 ( 9334 PWs) bands (ev): -66.7388 -66.7388 -66.7180 -66.7180 -39.1267 -39.1267 -39.0751 -39.0751 -35.8939 -35.8939 -35.7832 -35.7832 -35.5736 -35.5736 -35.5476 -35.5476 -9.5550 -9.5550 -9.3287 -9.3287 -9.2607 -9.2607 -9.2316 -9.2316 -8.9230 -8.9230 -8.7989 -8.7989 0.4898 0.4898 0.7832 0.7832 0.8089 0.8089 0.8600 0.8600 1.1472 1.1472 1.2156 1.2156 1.5474 1.5474 1.6357 1.6357 1.8305 1.8305 1.9325 1.9325 2.1727 2.1727 2.1933 2.1933 3.6031 3.6031 3.7384 3.7384 3.7958 3.7958 4.0496 4.0496 4.1184 4.1184 4.4859 4.4859 4.8219 4.8219 5.3385 5.3385 5.4143 5.4143 5.5482 5.5482 5.5936 5.5936 6.0218 6.0218 7.1048 7.1048 7.3580 7.3580 7.5585 7.5585 7.8647 7.8647 11.9257 11.9257 11.9380 11.9380 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 0.0143 0.0143 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 = 0.2500-0.4330 0.0000 ( 9368 PWs) bands (ev): -66.7432 -66.7432 -66.7136 -66.7136 -39.1453 -39.1453 -39.0586 -39.0586 -35.9323 -35.9323 -35.7412 -35.7412 -35.5816 -35.5816 -35.5389 -35.5389 -9.8212 -9.8212 -9.3366 -9.3335 -9.2888 -9.2853 -8.9737 -8.9725 -8.9338 -8.9329 -8.7158 -8.7157 -0.0293 -0.0293 0.5281 0.5304 0.5586 0.5633 0.8518 0.8537 1.5953 1.5958 1.6548 1.6700 1.7689 1.7771 1.7890 1.7908 1.9989 2.0135 2.0898 2.0968 2.3128 2.3175 2.6912 2.6940 2.8863 2.8871 3.2796 3.2978 3.5050 3.5664 3.6860 3.7077 3.8725 3.8956 4.2903 4.2940 4.7636 4.7645 5.0007 5.0022 5.1407 5.1433 5.6339 5.6435 5.8523 5.8620 6.6938 6.6956 7.1369 7.1382 7.4815 7.4823 8.0982 8.1010 8.3955 8.3980 12.4048 12.4063 12.7491 12.7497 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 0.9997 0.9995 0.0000 0.0000 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 = 0.2500-0.4330 0.2762 ( 9338 PWs) bands (ev): -66.7412 -66.7412 -66.7156 -66.7156 -39.1373 -39.1369 -39.0659 -39.0656 -35.9160 -35.9155 -35.7598 -35.7592 -35.5782 -35.5781 -35.5428 -35.5427 -9.7211 -9.7206 -9.3264 -9.3222 -9.2827 -9.2790 -9.0601 -9.0550 -8.9482 -8.9464 -8.7515 -8.7491 0.1595 0.1629 0.6335 0.6438 0.7328 0.7539 0.9154 0.9388 1.2361 1.2572 1.3252 1.3554 1.4231 1.4824 1.7104 1.7289 1.8509 1.8639 2.2628 2.2801 2.5116 2.5350 2.7824 2.8339 2.9454 3.0016 3.0985 3.1215 3.7033 3.7139 3.8084 3.8345 4.0870 4.1010 4.5174 4.5365 4.6670 4.6800 5.1530 5.1744 5.3192 5.3360 5.5879 5.6323 5.7850 5.8017 6.3450 6.3511 7.0592 7.0780 7.3186 7.3305 7.9584 7.9696 8.1583 8.1605 11.7632 11.7682 12.4538 12.4571 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 0.0000 0.0000 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 = 0.2500-0.4330-0.5525 ( 9334 PWs) bands (ev): -66.7388 -66.7388 -66.7180 -66.7180 -39.1267 -39.1267 -39.0751 -39.0751 -35.8939 -35.8939 -35.7832 -35.7832 -35.5736 -35.5736 -35.5476 -35.5476 -9.5647 -9.5640 -9.3088 -9.3030 -9.2759 -9.2706 -9.2281 -9.2276 -8.9516 -8.9498 -8.7748 -8.7737 0.4695 0.4705 0.7402 0.7520 0.7917 0.7930 0.8452 0.8602 1.1006 1.1174 1.2023 1.2149 1.5835 1.6007 1.6917 1.7119 1.8477 1.8713 1.9986 2.0183 2.1360 2.1383 2.1926 2.1948 3.5877 3.5959 3.7460 3.7608 3.8053 3.8095 4.0445 4.0666 4.1051 4.1165 4.3679 4.3806 4.7624 4.7741 5.3808 5.3878 5.4379 5.4438 5.5233 5.5347 5.6095 5.6105 6.0038 6.0051 7.2409 7.2488 7.4386 7.4479 7.5083 7.5124 7.7347 7.7415 11.9606 11.9629 11.9962 11.9962 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 0.0518 0.0470 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 = 0.2500-0.1444 0.0000 ( 9305 PWs) bands (ev): -66.7432 -66.7432 -66.7136 -66.7136 -39.1453 -39.1453 -39.0586 -39.0586 -35.9323 -35.9323 -35.7412 -35.7412 -35.5816 -35.5816 -35.5389 -35.5389 -9.9359 -9.9358 -9.2639 -9.2582 -9.2480 -9.2415 -8.9931 -8.9914 -8.9111 -8.9101 -8.6881 -8.6879 -0.1709 -0.1708 0.3631 0.3656 0.3936 0.3950 0.7118 0.7154 1.5747 1.5753 1.7436 1.7754 1.8039 1.8212 2.0772 2.0810 2.1567 2.1680 2.2850 2.2987 2.4212 2.4233 2.5432 2.5464 2.8897 2.8990 3.1746 3.1747 3.3417 3.3445 3.8619 3.8923 4.2174 4.2491 4.4325 4.4417 4.5874 4.5924 5.0037 5.0061 5.1440 5.1486 5.7590 5.7816 5.9370 5.9600 6.5465 6.5547 6.9594 6.9715 7.3186 7.3215 7.8732 7.8824 8.2188 8.2285 11.5113 11.5159 12.0046 12.0055 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 0.8808 0.5770 0.0000 0.0000 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 = 0.2500-0.1444 0.2762 ( 9332 PWs) bands (ev): -66.7412 -66.7412 -66.7156 -66.7156 -39.1373 -39.1369 -39.0659 -39.0656 -35.9160 -35.9155 -35.7598 -35.7592 -35.5782 -35.5781 -35.5427 -35.5427 -9.8270 -9.8265 -9.2599 -9.2554 -9.2433 -9.2386 -9.1086 -9.1045 -8.9125 -8.9113 -8.7126 -8.7109 0.0577 0.0594 0.5269 0.5409 0.6354 0.6445 0.9455 0.9546 1.3015 1.3137 1.4482 1.4671 1.5025 1.5181 1.6916 1.7232 2.0196 2.0347 2.1028 2.1300 2.4387 2.4499 2.8766 2.9171 3.0310 3.1392 3.1731 3.2344 3.3821 3.4208 3.9088 3.9379 4.1174 4.1277 4.3710 4.3967 4.6300 4.6484 5.1493 5.1662 5.3302 5.3424 5.7226 5.7577 5.8584 5.8887 6.2569 6.2735 7.1176 7.1328 7.3030 7.3137 7.9384 7.9485 8.0841 8.0938 12.0937 12.1118 12.1597 12.1681 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 0.9996 0.9961 0.0000 0.0000 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 = 0.2500-0.1444-0.5525 ( 9334 PWs) bands (ev): -66.7388 -66.7388 -66.7180 -66.7180 -39.1267 -39.1267 -39.0751 -39.0751 -35.8939 -35.8939 -35.7832 -35.7832 -35.5735 -35.5735 -35.5476 -35.5476 -9.6494 -9.6489 -9.3065 -9.3058 -9.2542 -9.2486 -9.2356 -9.2304 -8.9134 -8.9112 -8.7265 -8.7251 0.4509 0.4571 0.7384 0.7742 0.7844 0.7957 0.9747 1.0300 1.1055 1.1651 1.4194 1.4504 1.5933 1.6001 1.6679 1.6795 1.7466 1.7517 1.8785 1.8815 2.0544 2.0617 2.1337 2.1355 3.4448 3.4734 3.6145 3.6607 3.7932 3.8207 3.8552 3.8871 4.0783 4.1239 4.2609 4.2927 4.5803 4.6042 5.4361 5.4602 5.5193 5.5304 5.5350 5.5929 5.6662 5.6731 5.8897 5.9149 7.5282 7.5307 7.5564 7.5572 7.7847 7.8034 7.8835 7.8951 12.4334 12.4356 12.5388 12.5517 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 0.9958 0.9739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2886 0.0000 ( 9318 PWs) bands (ev): -66.7432 -66.7432 -66.7136 -66.7136 -39.1453 -39.1453 -39.0585 -39.0585 -35.9323 -35.9323 -35.7412 -35.7412 -35.5816 -35.5816 -35.5389 -35.5389 -9.8093 -9.8093 -9.3948 -9.3948 -9.2478 -9.2478 -8.9719 -8.9719 -8.9034 -8.9034 -8.7390 -8.7390 -0.1247 -0.1247 0.5633 0.5633 0.6427 0.6427 0.9585 0.9585 1.5847 1.5847 1.6298 1.6298 1.7223 1.7223 1.7585 1.7585 2.1046 2.1046 2.1451 2.1451 2.3137 2.3137 2.5601 2.5601 2.7234 2.7234 3.2651 3.2651 3.4909 3.4909 3.8659 3.8659 3.9878 3.9878 4.3268 4.3268 4.7975 4.7975 4.9980 4.9980 5.1415 5.1415 5.3689 5.3689 5.9935 5.9935 6.6890 6.6890 7.1211 7.1211 7.5103 7.5103 8.0165 8.0165 8.4170 8.4170 12.6027 12.6027 12.8688 12.8688 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 0.1037 0.1037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2886 0.2762 ( 9334 PWs) bands (ev): -66.7412 -66.7412 -66.7156 -66.7156 -39.1373 -39.1369 -39.0659 -39.0656 -35.9160 -35.9155 -35.7598 -35.7592 -35.5782 -35.5781 -35.5428 -35.5427 -9.7084 -9.7082 -9.3793 -9.3771 -9.2453 -9.2451 -9.0582 -9.0526 -8.9266 -8.9247 -8.7705 -8.7682 0.0890 0.0950 0.7139 0.7481 0.7971 0.8208 0.8878 0.8973 1.2272 1.2411 1.3449 1.4246 1.5145 1.5754 1.5871 1.6142 1.8384 1.8527 2.1928 2.1974 2.5832 2.6420 2.7036 2.7570 2.9270 2.9512 3.1538 3.1738 3.5333 3.5509 3.9586 3.9903 4.1400 4.1483 4.5146 4.5455 4.6762 4.7033 5.1551 5.1900 5.2901 5.3209 5.4022 5.4363 5.8965 5.9101 6.3527 6.3605 7.1372 7.1637 7.3515 7.3588 7.8513 7.8693 8.0973 8.1009 11.6397 11.6469 12.5070 12.5161 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 0.9931 0.9815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2886-0.5525 ( 9340 PWs) bands (ev): -66.7388 -66.7388 -66.7180 -66.7180 -39.1266 -39.1266 -39.0752 -39.0752 -35.8939 -35.8939 -35.7832 -35.7832 -35.5736 -35.5736 -35.5476 -35.5476 -9.5491 -9.5491 -9.3519 -9.3519 -9.2442 -9.2442 -9.2274 -9.2274 -8.9365 -8.9365 -8.7887 -8.7887 0.4421 0.4421 0.7280 0.7280 0.7796 0.7796 0.9686 0.9686 1.1327 1.1327 1.3847 1.3847 1.4723 1.4723 1.6024 1.6024 1.7212 1.7212 2.0204 2.0204 2.1694 2.1694 2.2301 2.2301 3.5917 3.5917 3.7152 3.7152 3.7967 3.7967 4.0693 4.0693 4.1453 4.1453 4.4450 4.4450 4.8324 4.8324 5.2716 5.2716 5.3660 5.3660 5.6059 5.6059 5.6209 5.6209 6.0366 6.0366 7.0879 7.0879 7.3212 7.3212 7.5528 7.5528 7.8660 7.8660 11.8508 11.8508 11.9002 11.9002 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 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0001 0.0000 ( 9368 PWs) bands (ev): -66.7432 -66.7432 -66.7136 -66.7136 -39.1453 -39.1453 -39.0586 -39.0586 -35.9323 -35.9323 -35.7412 -35.7412 -35.5816 -35.5816 -35.5389 -35.5389 -9.8212 -9.8212 -9.3366 -9.3335 -9.2888 -9.2853 -8.9737 -8.9725 -8.9338 -8.9329 -8.7158 -8.7157 -0.0293 -0.0293 0.5281 0.5304 0.5586 0.5633 0.8518 0.8537 1.5953 1.5958 1.6548 1.6700 1.7689 1.7771 1.7890 1.7908 1.9989 2.0135 2.0898 2.0968 2.3128 2.3175 2.6912 2.6940 2.8863 2.8871 3.2796 3.2978 3.5050 3.5664 3.6860 3.7077 3.8725 3.8956 4.2903 4.2940 4.7636 4.7645 5.0007 5.0022 5.1407 5.1433 5.6339 5.6435 5.8523 5.8620 6.6938 6.6956 7.1369 7.1382 7.4815 7.4823 8.0982 8.1010 8.3955 8.3980 12.4048 12.4063 12.7491 12.7497 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 0.9997 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0001 0.2762 ( 9338 PWs) bands (ev): -66.7412 -66.7412 -66.7156 -66.7156 -39.1373 -39.1369 -39.0659 -39.0656 -35.9160 -35.9155 -35.7598 -35.7592 -35.5782 -35.5781 -35.5428 -35.5427 -9.7211 -9.7206 -9.3264 -9.3222 -9.2827 -9.2790 -9.0601 -9.0550 -8.9482 -8.9464 -8.7515 -8.7491 0.1595 0.1629 0.6335 0.6438 0.7328 0.7539 0.9154 0.9388 1.2361 1.2572 1.3252 1.3554 1.4231 1.4824 1.7104 1.7289 1.8509 1.8639 2.2628 2.2801 2.5116 2.5350 2.7824 2.8339 2.9454 3.0016 3.0985 3.1215 3.7033 3.7139 3.8084 3.8345 4.0870 4.1010 4.5174 4.5365 4.6670 4.6800 5.1530 5.1744 5.3192 5.3360 5.5879 5.6323 5.7850 5.8017 6.3450 6.3511 7.0592 7.0780 7.3186 7.3305 7.9584 7.9696 8.1583 8.1605 11.7632 11.7682 12.4538 12.4571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0001-0.5525 ( 9334 PWs) bands (ev): -66.7388 -66.7388 -66.7180 -66.7180 -39.1267 -39.1267 -39.0751 -39.0751 -35.8939 -35.8939 -35.7832 -35.7832 -35.5736 -35.5736 -35.5476 -35.5476 -9.5647 -9.5640 -9.3088 -9.3030 -9.2759 -9.2706 -9.2281 -9.2276 -8.9516 -8.9498 -8.7748 -8.7737 0.4695 0.4705 0.7402 0.7520 0.7917 0.7930 0.8452 0.8602 1.1006 1.1174 1.2023 1.2149 1.5835 1.6007 1.6917 1.7119 1.8477 1.8713 1.9986 2.0183 2.1360 2.1383 2.1926 2.1948 3.5877 3.5959 3.7460 3.7608 3.8053 3.8095 4.0445 4.0666 4.1051 4.1165 4.3679 4.3806 4.7624 4.7741 5.3808 5.3878 5.4379 5.4438 5.5233 5.5347 5.6095 5.6105 6.0038 6.0051 7.2409 7.2488 7.4386 7.4479 7.5083 7.5124 7.7347 7.7415 11.9606 11.9629 11.9962 11.9962 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 0.0518 0.0470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8659 0.0000 ( 9318 PWs) bands (ev): -66.7432 -66.7432 -66.7136 -66.7136 -39.1453 -39.1453 -39.0585 -39.0585 -35.9323 -35.9323 -35.7412 -35.7412 -35.5816 -35.5816 -35.5389 -35.5389 -9.8269 -9.8269 -9.3325 -9.3325 -9.2672 -9.2672 -8.9770 -8.9770 -8.9681 -8.9681 -8.6923 -8.6923 -0.0779 -0.0779 0.5013 0.5013 0.5418 0.5418 0.9730 0.9730 1.6399 1.6399 1.6951 1.6951 1.8449 1.8449 1.9077 1.9077 1.9618 1.9618 2.0753 2.0753 2.2186 2.2186 2.4104 2.4104 2.7606 2.7606 3.4155 3.4155 3.4484 3.4484 3.7808 3.7808 4.1036 4.1036 4.4439 4.4439 4.6971 4.6971 5.0036 5.0036 5.1398 5.1398 5.5195 5.5195 5.9006 5.9006 6.5435 6.5435 7.0954 7.0954 7.6169 7.6169 7.8624 7.8624 8.5712 8.5712 12.7153 12.7153 12.7708 12.7708 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 0.9907 0.9907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8659 0.2762 ( 9334 PWs) bands (ev): -66.7412 -66.7412 -66.7156 -66.7156 -39.1373 -39.1369 -39.0659 -39.0656 -35.9160 -35.9155 -35.7598 -35.7592 -35.5782 -35.5781 -35.5428 -35.5427 -9.7262 -9.7256 -9.3253 -9.3250 -9.2654 -9.2635 -9.0587 -9.0536 -8.9796 -8.9794 -8.7293 -8.7272 0.1150 0.1161 0.6292 0.6325 0.7706 0.7727 0.8745 0.8850 1.2764 1.3026 1.3252 1.3307 1.5664 1.5808 1.6372 1.6506 1.9516 1.9623 2.0531 2.0904 2.6623 2.6803 2.7834 2.8522 2.9052 3.0088 3.1194 3.1410 3.5758 3.5980 3.8996 3.9288 4.1900 4.2025 4.4510 4.4525 4.5950 4.5977 5.1278 5.1328 5.3652 5.3747 5.5424 5.5474 5.8307 5.8383 6.3003 6.3086 7.1679 7.1858 7.3730 7.3835 7.8732 7.8842 8.1059 8.1129 11.6159 11.6251 12.5877 12.6046 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8659-0.5525 ( 9340 PWs) bands (ev): -66.7388 -66.7388 -66.7180 -66.7180 -39.1266 -39.1266 -39.0752 -39.0752 -35.8939 -35.8939 -35.7832 -35.7832 -35.5736 -35.5736 -35.5476 -35.5476 -9.5686 -9.5686 -9.3179 -9.3179 -9.2564 -9.2564 -9.2196 -9.2196 -8.9824 -8.9824 -8.7496 -8.7496 0.4111 0.4111 0.7259 0.7259 0.7320 0.7320 0.8736 0.8736 1.0848 1.0848 1.2976 1.2976 1.5989 1.5989 1.7882 1.7882 1.8569 1.8569 1.9315 1.9315 2.1993 2.1993 2.2581 2.2581 3.5759 3.5759 3.7367 3.7367 3.8432 3.8432 4.0606 4.0606 4.0778 4.0778 4.3096 4.3096 4.7309 4.7309 5.3614 5.3614 5.3934 5.3934 5.5785 5.5785 5.6341 5.6341 6.0060 6.0060 7.2874 7.2874 7.4121 7.4121 7.5177 7.5177 7.7307 7.7307 11.8514 11.8514 11.9505 11.9505 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 0.0443 0.0443 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 5.9642 ev ! total energy = -573.36092834 Ry Harris-Foulkes estimate = -573.36091976 Ry estimated scf accuracy < 1.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -375.22658173 Ry hartree contribution = 212.12136493 Ry xc contribution = -110.18739655 Ry ewald contribution = -300.06811564 Ry smearing contrib. (-TS) = -0.00019935 Ry convergence has been achieved in 32 iterations Writing output data file RuBr3.save init_run : 4.13s CPU 4.63s WALL ( 1 calls) electrons : 359.42s CPU 381.91s WALL ( 1 calls) Called by init_run: wfcinit : 3.45s CPU 3.70s WALL ( 1 calls) potinit : 0.11s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 295.20s CPU 314.52s WALL ( 33 calls) sum_band : 56.53s CPU 59.50s WALL ( 33 calls) v_of_rho : 0.54s CPU 0.55s WALL ( 33 calls) v_h : 0.04s CPU 0.05s WALL ( 33 calls) v_xc : 0.49s CPU 0.50s WALL ( 33 calls) newd : 6.63s CPU 6.63s WALL ( 33 calls) mix_rho : 0.43s CPU 0.45s WALL ( 33 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.77s WALL ( 2010 calls) cegterg : 284.41s CPU 303.57s WALL ( 990 calls) Called by sum_band: sum_band:bec : 2.04s CPU 2.43s WALL ( 990 calls) addusdens : 3.40s CPU 3.41s WALL ( 33 calls) Called by *egterg: h_psi : 201.44s CPU 217.05s WALL ( 2710 calls) s_psi : 13.26s CPU 13.31s WALL ( 2710 calls) g_psi : 0.50s CPU 0.42s WALL ( 1690 calls) cdiaghg : 34.45s CPU 33.99s WALL ( 2650 calls) cegterg:over : 13.63s CPU 13.21s WALL ( 1690 calls) cegterg:upda : 5.54s CPU 6.23s WALL ( 1690 calls) cegterg:last : 4.46s CPU 4.83s WALL ( 990 calls) Called by h_psi: h_psi:vloc : 180.96s CPU 195.87s WALL ( 2710 calls) h_psi:vnl : 20.32s CPU 20.84s WALL ( 2710 calls) add_vuspsi : 9.69s CPU 10.74s WALL ( 2710 calls) General routines calbec : 15.33s CPU 14.51s WALL ( 3700 calls) fft : 1.29s CPU 1.32s WALL ( 1017 calls) ffts : 0.14s CPU 0.15s WALL ( 264 calls) fftw : 210.94s CPU 226.81s WALL ( 934960 calls) interpolate : 0.48s CPU 0.48s WALL ( 264 calls) Parallel routines fft_scatter : 129.12s CPU 131.72s WALL ( 936241 calls) PWSCF : 6m 9.66s CPU 6m34.51s WALL This run was terminated on: 17:47:20 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=