Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:50:52 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 36 processors 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 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 67 67 18 2323 2323 344 Max 68 68 19 2327 2327 349 Sum 2435 2435 683 83693 83693 12479 bravais-lattice index = 14 lattice parameter (alat) = 9.3458 a.u. unit-cell volume = 865.7608 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.345829 celldm(2)= 1.093181 celldm(3)= 1.094508 celldm(4)= 0.462906 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 1.093181 0.000000 ) a(3) = ( 0.000000 0.506654 0.970180 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.914762 -0.477713 ) b(3) = ( 0.000000 0.000000 1.030736 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Ru 16.00 101.07000 Ru( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5465903 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5465903 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2061472), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4122945), wk = 0.0160000 k( 4) = ( 0.0000000 0.1829524 -0.0955426), wk = 0.0160000 k( 5) = ( 0.0000000 0.1829524 0.1106046), wk = 0.0160000 k( 6) = ( 0.0000000 0.1829524 0.3167519), wk = 0.0160000 k( 7) = ( 0.0000000 0.1829524 -0.5078371), wk = 0.0160000 k( 8) = ( 0.0000000 0.1829524 -0.3016898), wk = 0.0160000 k( 9) = ( 0.0000000 0.3659047 -0.1910852), wk = 0.0160000 k( 10) = ( 0.0000000 0.3659047 0.0150620), wk = 0.0160000 k( 11) = ( 0.0000000 0.3659047 0.2212092), wk = 0.0160000 k( 12) = ( 0.0000000 0.3659047 -0.6033797), wk = 0.0160000 k( 13) = ( 0.0000000 0.3659047 -0.3972324), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2061472), wk = 0.0320000 k( 16) = ( 0.2000000 -0.0000000 0.4122945), wk = 0.0320000 k( 17) = ( 0.2000000 0.1829524 -0.0955426), wk = 0.0320000 k( 18) = ( 0.2000000 0.1829524 0.1106046), wk = 0.0320000 k( 19) = ( 0.2000000 0.1829524 0.3167519), wk = 0.0320000 k( 20) = ( 0.2000000 0.1829524 -0.5078371), wk = 0.0320000 k( 21) = ( 0.2000000 0.1829524 -0.3016898), wk = 0.0320000 k( 22) = ( 0.2000000 0.3659047 -0.1910852), wk = 0.0320000 k( 23) = ( 0.2000000 0.3659047 0.0150620), wk = 0.0320000 k( 24) = ( 0.2000000 0.3659047 0.2212092), wk = 0.0320000 k( 25) = ( 0.2000000 0.3659047 -0.6033797), wk = 0.0320000 k( 26) = ( 0.2000000 0.3659047 -0.3972324), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 -0.0000000 0.2061472), wk = 0.0320000 k( 29) = ( 0.4000000 -0.0000000 0.4122945), wk = 0.0320000 k( 30) = ( 0.4000000 0.1829524 -0.0955426), wk = 0.0320000 k( 31) = ( 0.4000000 0.1829524 0.1106046), wk = 0.0320000 k( 32) = ( 0.4000000 0.1829524 0.3167519), wk = 0.0320000 k( 33) = ( 0.4000000 0.1829524 -0.5078371), wk = 0.0320000 k( 34) = ( 0.4000000 0.1829524 -0.3016898), wk = 0.0320000 k( 35) = ( 0.4000000 0.3659047 -0.1910852), wk = 0.0320000 k( 36) = ( 0.4000000 0.3659047 0.0150620), wk = 0.0320000 k( 37) = ( 0.4000000 0.3659047 0.2212092), wk = 0.0320000 k( 38) = ( 0.4000000 0.3659047 -0.6033797), wk = 0.0320000 k( 39) = ( 0.4000000 0.3659047 -0.3972324), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 19) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 20) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0320000 k( 22) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 23) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 26) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 29) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0320000 k( 35) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 36) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 37) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 38) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0320000 k( 39) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0320000 Dense grid: 83693 G-vectors FFT dimensions: ( 54, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 590, 106) NL pseudopotentials 0.81 Mb ( 295, 180) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2324) G-vector shells 0.02 Mb ( 2299) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.82 Mb ( 590, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.58 Mb ( 180, 2, 106) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 87.99845, renormalised to 88.00000 Starting wfc are 104 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 4.9 secs per-process dynamical memory: 62.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 21.7 secs total energy = -763.91269893 Ry Harris-Foulkes estimate = -767.27583736 Ry estimated scf accuracy < 4.04790764 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-03, avg # of iterations = 2.4 total cpu time spent up to now is 39.8 secs total energy = -760.48936828 Ry Harris-Foulkes estimate = -771.36241857 Ry estimated scf accuracy < 37.74931006 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-03, avg # of iterations = 2.1 total cpu time spent up to now is 55.7 secs total energy = -766.08091830 Ry Harris-Foulkes estimate = -766.83508315 Ry estimated scf accuracy < 2.68052535 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-03, avg # of iterations = 1.1 total cpu time spent up to now is 67.5 secs total energy = -766.26258636 Ry Harris-Foulkes estimate = -766.34709975 Ry estimated scf accuracy < 0.56012362 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-04, avg # of iterations = 1.0 total cpu time spent up to now is 79.3 secs total energy = -766.22590744 Ry Harris-Foulkes estimate = -766.27672116 Ry estimated scf accuracy < 0.26236980 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 1.1 total cpu time spent up to now is 91.7 secs total energy = -766.21881467 Ry Harris-Foulkes estimate = -766.23782226 Ry estimated scf accuracy < 0.06505157 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-05, avg # of iterations = 2.6 total cpu time spent up to now is 104.8 secs total energy = -766.22573146 Ry Harris-Foulkes estimate = -766.22655176 Ry estimated scf accuracy < 0.00221596 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-06, avg # of iterations = 4.6 total cpu time spent up to now is 120.6 secs total energy = -766.22614650 Ry Harris-Foulkes estimate = -766.22617280 Ry estimated scf accuracy < 0.00028611 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-07, avg # of iterations = 2.0 total cpu time spent up to now is 133.7 secs total energy = -766.22610339 Ry Harris-Foulkes estimate = -766.22621361 Ry estimated scf accuracy < 0.00044814 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-07, avg # of iterations = 1.0 total cpu time spent up to now is 145.5 secs total energy = -766.22612966 Ry Harris-Foulkes estimate = -766.22614564 Ry estimated scf accuracy < 0.00003704 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-08, avg # of iterations = 2.0 total cpu time spent up to now is 158.4 secs total energy = -766.22613670 Ry Harris-Foulkes estimate = -766.22614394 Ry estimated scf accuracy < 0.00002530 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-08, avg # of iterations = 1.0 total cpu time spent up to now is 170.2 secs total energy = -766.22613994 Ry Harris-Foulkes estimate = -766.22613997 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 3.0 total cpu time spent up to now is 189.3 secs total energy = -766.22613996 Ry Harris-Foulkes estimate = -766.22614002 Ry estimated scf accuracy < 0.00000017 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 2.0 total cpu time spent up to now is 202.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10475 PWs) bands (ev): -67.7598 -67.7598 -67.7572 -67.7572 -40.3479 -40.3479 -40.3259 -40.3259 -37.2768 -37.2768 -37.2566 -37.2566 -37.0588 -37.0588 -37.0037 -37.0037 -19.2098 -19.2098 -18.9393 -18.9393 -18.5548 -18.5548 -18.5026 -18.5026 -17.5167 -17.5167 -17.2703 -17.2703 -16.8800 -16.8800 -16.8634 -16.8634 -3.2736 -3.2736 -2.8742 -2.8742 -2.0259 -2.0259 -1.4068 -1.4068 -1.3292 -1.3292 -0.9845 -0.9845 -0.8961 -0.8961 -0.8153 -0.8153 -0.6911 -0.6911 -0.1643 -0.1643 0.2480 0.2480 0.3274 0.3274 0.6221 0.6221 0.7391 0.7391 0.7460 0.7460 1.3370 1.3370 1.5130 1.5130 1.5443 1.5443 1.5485 1.5485 1.7112 1.7112 1.9229 1.9229 2.0201 2.0201 2.3889 2.3889 2.5344 2.5344 3.6705 3.6705 4.3837 4.3837 4.6942 4.6942 4.9402 4.9402 5.1456 5.1456 5.3473 5.3473 6.2756 6.2756 7.7119 7.7119 8.6841 8.6841 8.9416 8.9416 11.1418 11.1418 16.2272 16.2272 16.6751 16.6752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 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 0.2061 ( 10484 PWs) bands (ev): -67.7598 -67.7598 -67.7572 -67.7572 -40.3479 -40.3479 -40.3259 -40.3259 -37.2768 -37.2768 -37.2567 -37.2567 -37.0588 -37.0588 -37.0037 -37.0037 -19.2027 -19.2027 -18.9389 -18.9389 -18.5557 -18.5557 -18.5044 -18.5044 -17.4744 -17.4744 -17.2985 -17.2985 -16.9337 -16.9337 -16.8338 -16.8338 -3.2740 -3.2740 -2.8967 -2.8967 -2.0031 -2.0031 -1.3045 -1.3045 -1.1906 -1.1906 -1.0513 -1.0513 -1.0114 -1.0114 -0.8972 -0.8972 -0.6103 -0.6103 0.0327 0.0327 0.2214 0.2214 0.3310 0.3310 0.6666 0.6666 0.7471 0.7471 0.8628 0.8628 1.3439 1.3439 1.4135 1.4135 1.5306 1.5306 1.5577 1.5577 1.6010 1.6010 1.7134 1.7134 2.0563 2.0563 2.1974 2.1974 2.4772 2.4772 3.6602 3.6602 4.4090 4.4090 4.7665 4.7665 4.9662 4.9662 5.1966 5.1966 5.3385 5.3385 6.2949 6.2949 7.6036 7.6036 8.6720 8.6720 8.9053 8.9053 11.5926 11.5926 15.9423 15.9423 16.1816 16.1816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.4123 ( 10471 PWs) bands (ev): -67.7598 -67.7598 -67.7572 -67.7572 -40.3479 -40.3479 -40.3259 -40.3259 -37.2768 -37.2768 -37.2568 -37.2568 -37.0588 -37.0588 -37.0037 -37.0037 -19.1915 -19.1915 -18.9383 -18.9383 -18.5570 -18.5570 -18.5066 -18.5066 -17.3806 -17.3806 -17.3376 -17.3376 -17.0463 -17.0463 -16.7921 -16.7921 -3.2754 -3.2754 -2.9362 -2.9362 -1.9725 -1.9725 -1.3206 -1.3206 -1.1045 -1.1045 -0.9970 -0.9970 -0.9198 -0.9198 -0.7983 -0.7983 -0.5842 -0.5842 0.1543 0.1543 0.2263 0.2263 0.3450 0.3450 0.7007 0.7007 0.8079 0.8079 0.9485 0.9485 1.1890 1.1890 1.2891 1.2891 1.3856 1.3856 1.4612 1.4612 1.5674 1.5674 1.6111 1.6111 1.8486 1.8486 2.1926 2.1926 2.3895 2.3895 3.6390 3.6390 4.4246 4.4246 4.8712 4.8712 5.0076 5.0076 5.2264 5.2264 5.3670 5.3670 6.3294 6.3294 7.4191 7.4191 8.6564 8.6564 8.8555 8.8555 12.6931 12.6931 14.4891 14.4891 16.1065 16.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9891 0.9891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1830-0.0955 ( 10485 PWs) bands (ev): -67.7595 -67.7595 -67.7575 -67.7575 -40.3458 -40.3458 -40.3280 -40.3280 -37.2748 -37.2748 -37.2585 -37.2585 -37.0537 -37.0537 -37.0091 -37.0091 -19.1475 -19.1475 -18.9008 -18.9008 -18.6139 -18.6139 -18.5515 -18.5515 -17.4951 -17.4951 -17.2975 -17.2975 -16.8780 -16.8780 -16.8639 -16.8639 -3.1107 -3.1107 -2.7370 -2.7370 -1.8575 -1.8575 -1.4645 -1.4645 -1.3565 -1.3565 -1.1126 -1.1126 -1.0733 -1.0733 -0.7934 -0.7934 -0.6805 -0.6805 -0.2060 -0.2060 0.1090 0.1090 0.2577 0.2577 0.4597 0.4597 0.5387 0.5387 1.0528 1.0528 1.2492 1.2492 1.4957 1.4957 1.5977 1.5977 1.6216 1.6216 1.7310 1.7310 1.7891 1.7891 2.0737 2.0737 2.3397 2.3397 2.4221 2.4221 3.9058 3.9058 4.5571 4.5571 4.8169 4.8169 4.9832 4.9832 5.0923 5.0923 5.3223 5.3223 6.3367 6.3367 7.7696 7.7696 8.4096 8.4096 8.8046 8.8046 11.5422 11.5422 15.5562 15.5562 16.7884 16.7885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.1529 0.1529 0.0000 0.0000 0.0000 0.0000 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 0.1830 0.1106 ( 10453 PWs) bands (ev): -67.7595 -67.7595 -67.7575 -67.7575 -40.3458 -40.3458 -40.3280 -40.3280 -37.2748 -37.2748 -37.2585 -37.2585 -37.0537 -37.0537 -37.0091 -37.0091 -19.1481 -19.1481 -18.9003 -18.9003 -18.6144 -18.6144 -18.5506 -18.5506 -17.4838 -17.4838 -17.2785 -17.2785 -16.8906 -16.8906 -16.8836 -16.8836 -3.1084 -3.1084 -2.7243 -2.7243 -1.8687 -1.8687 -1.4195 -1.4195 -1.3013 -1.3013 -1.1378 -1.1378 -1.0948 -1.0948 -0.8072 -0.8072 -0.7184 -0.7184 -0.3389 -0.3389 -0.0257 -0.0257 0.2617 0.2617 0.5578 0.5578 0.6657 0.6657 1.1008 1.1008 1.2992 1.2992 1.4494 1.4494 1.6394 1.6394 1.6818 1.6818 1.7351 1.7351 1.9248 1.9248 1.9331 1.9331 2.2785 2.2785 2.3600 2.3600 3.9056 3.9056 4.5743 4.5743 4.7991 4.7991 4.9810 4.9810 5.1074 5.1074 5.3112 5.3112 6.3250 6.3250 7.7595 7.7595 8.4552 8.4552 8.8441 8.8441 11.5768 11.5768 15.5536 15.5536 16.7341 16.7341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0560 0.0560 0.0000 0.0000 0.0000 0.0000 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 0.1830 0.3168 ( 10468 PWs) bands (ev): -67.7595 -67.7595 -67.7575 -67.7575 -40.3458 -40.3458 -40.3280 -40.3280 -37.2748 -37.2748 -37.2586 -37.2586 -37.0538 -37.0538 -37.0091 -37.0091 -19.1376 -19.1376 -18.8994 -18.8994 -18.6170 -18.6170 -18.5529 -18.5529 -17.4025 -17.4025 -17.3226 -17.3226 -16.9900 -16.9900 -16.8351 -16.8351 -3.1075 -3.1075 -2.7544 -2.7544 -1.8414 -1.8414 -1.3821 -1.3821 -1.2560 -1.2560 -1.1380 -1.1380 -1.0055 -1.0055 -0.8737 -0.8737 -0.6334 -0.6334 -0.2010 -0.2010 -0.0697 -0.0697 0.2499 0.2499 0.6222 0.6222 0.7251 0.7251 1.2309 1.2309 1.2842 1.2842 1.3789 1.3789 1.5497 1.5497 1.5697 1.5697 1.6798 1.6798 1.7115 1.7115 1.9640 1.9640 2.0643 2.0643 2.3040 2.3040 3.8903 3.8903 4.6092 4.6092 4.8812 4.8812 5.0050 5.0050 5.1852 5.1852 5.2944 5.2944 6.3466 6.3466 7.6199 7.6199 8.4316 8.4316 8.8174 8.8174 12.3979 12.3979 15.1591 15.1591 15.3580 15.3580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.1830-0.5078 ( 10461 PWs) bands (ev): -67.7595 -67.7595 -67.7575 -67.7575 -40.3458 -40.3458 -40.3280 -40.3280 -37.2748 -37.2748 -37.2586 -37.2586 -37.0537 -37.0537 -37.0091 -37.0091 -19.1307 -19.1307 -18.8994 -18.8994 -18.6181 -18.6181 -18.5547 -18.5547 -17.3599 -17.3599 -17.3497 -17.3497 -17.0528 -17.0528 -16.7943 -16.7943 -3.1106 -3.1106 -2.7881 -2.7881 -1.8171 -1.8171 -1.3683 -1.3683 -1.3399 -1.3399 -1.1542 -1.1542 -0.9253 -0.9253 -0.6269 -0.6269 -0.6059 -0.6059 -0.1894 -0.1894 0.0509 0.0509 0.2619 0.2619 0.5974 0.5974 0.6764 0.6764 1.1989 1.1989 1.2683 1.2683 1.2819 1.2819 1.3986 1.3986 1.4705 1.4705 1.6169 1.6169 1.6822 1.6822 1.8089 1.8089 2.2218 2.2218 2.3184 2.3184 3.8785 3.8785 4.6063 4.6063 4.9272 4.9272 5.0363 5.0363 5.1942 5.1942 5.3186 5.3186 6.3734 6.3734 7.5323 7.5323 8.3869 8.3869 8.7644 8.7644 13.2793 13.2793 14.2932 14.2932 15.0024 15.0024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9166 0.9166 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.1830-0.3017 ( 10489 PWs) bands (ev): -67.7595 -67.7595 -67.7575 -67.7575 -40.3458 -40.3458 -40.3280 -40.3280 -37.2748 -37.2748 -37.2586 -37.2586 -37.0538 -37.0538 -37.0091 -37.0091 -19.1366 -19.1366 -18.9002 -18.9002 -18.6162 -18.6162 -18.5542 -18.5542 -17.4284 -17.4284 -17.3473 -17.3473 -16.9619 -16.9619 -16.8092 -16.8092 -3.1129 -3.1129 -2.7759 -2.7759 -1.8236 -1.8236 -1.4076 -1.4076 -1.3414 -1.3414 -1.0869 -1.0869 -1.0150 -1.0150 -0.8248 -0.8248 -0.5919 -0.5919 -0.0777 -0.0777 0.1169 0.1169 0.2606 0.2606 0.5326 0.5326 0.5716 0.5716 1.0968 1.0968 1.2819 1.2819 1.4433 1.4433 1.4821 1.4821 1.5055 1.5055 1.5669 1.5669 1.6208 1.6208 2.0852 2.0852 2.1640 2.1640 2.4049 2.4049 3.8902 3.8902 4.5852 4.5852 4.8907 4.8907 5.0134 5.0134 5.1709 5.1709 5.3114 5.3114 6.3640 6.3640 7.6299 7.6299 8.3728 8.3728 8.7537 8.7537 12.3011 12.3011 15.1533 15.1533 15.4608 15.4608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9834 0.9834 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 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 0.3659-0.1911 ( 10464 PWs) bands (ev): -67.7589 -67.7589 -67.7581 -67.7581 -40.3403 -40.3403 -40.3335 -40.3335 -37.2697 -37.2697 -37.2634 -37.2634 -37.0402 -37.0402 -37.0232 -37.0232 -18.9830 -18.9830 -18.7995 -18.7995 -18.7762 -18.7762 -18.6662 -18.6662 -17.4381 -17.4381 -17.3637 -17.3637 -16.8726 -16.8726 -16.8668 -16.8668 -2.6692 -2.6692 -2.4113 -2.4113 -1.9359 -1.9359 -1.8038 -1.8038 -1.3324 -1.3324 -1.0588 -1.0588 -0.9411 -0.9411 -0.8249 -0.8249 -0.5852 -0.5852 -0.5109 -0.5109 -0.3498 -0.3498 -0.2961 -0.2961 0.6102 0.6102 0.6378 0.6378 1.2560 1.2560 1.2857 1.2857 1.4243 1.4243 1.4944 1.4944 1.6157 1.6157 1.7330 1.7330 1.8877 1.8877 2.0799 2.0799 2.2120 2.2120 2.2627 2.2627 4.3618 4.3618 4.6956 4.6956 4.9297 4.9297 4.9983 4.9983 5.1338 5.1338 5.2454 5.2454 6.7398 6.7398 7.5070 7.5070 8.1626 8.1626 8.4767 8.4767 12.6299 12.6299 14.0957 14.0957 16.6961 16.6961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 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 0.3659 0.0151 ( 10461 PWs) bands (ev): -67.7589 -67.7589 -67.7581 -67.7581 -40.3403 -40.3403 -40.3335 -40.3335 -37.2697 -37.2697 -37.2634 -37.2634 -37.0402 -37.0402 -37.0232 -37.0232 -18.9894 -18.9894 -18.8005 -18.8005 -18.7723 -18.7723 -18.6639 -18.6639 -17.4565 -17.4565 -17.3014 -17.3014 -16.9361 -16.9361 -16.8468 -16.8468 -2.6597 -2.6597 -2.3698 -2.3698 -1.9395 -1.9395 -1.7925 -1.7925 -1.3648 -1.3648 -1.0439 -1.0439 -0.9625 -0.9625 -0.8531 -0.8531 -0.7949 -0.7949 -0.5544 -0.5544 -0.3097 -0.3097 -0.2380 -0.2380 0.6222 0.6222 0.6582 0.6582 1.1930 1.1930 1.3162 1.3162 1.4210 1.4210 1.6935 1.6935 1.7373 1.7373 1.8297 1.8297 1.9221 1.9221 1.9570 1.9570 2.0810 2.0810 2.2989 2.2989 4.3667 4.3667 4.6975 4.6975 4.8939 4.8939 5.0045 5.0045 5.1050 5.1050 5.2391 5.2391 6.7237 6.7237 7.4929 7.4929 8.2823 8.2823 8.5242 8.5242 12.3208 12.3208 14.7069 14.7069 15.8242 15.8242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 0.0660 0.0660 0.0000 0.0000 0.0000 0.0000 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 0.3659 0.2212 ( 10441 PWs) bands (ev): -67.7589 -67.7589 -67.7581 -67.7581 -40.3403 -40.3403 -40.3335 -40.3335 -37.2697 -37.2697 -37.2634 -37.2634 -37.0402 -37.0402 -37.0232 -37.0232 -18.9848 -18.9848 -18.8010 -18.8010 -18.7747 -18.7747 -18.6639 -18.6639 -17.4025 -17.4025 -17.3197 -17.3197 -16.9132 -16.9132 -16.9113 -16.9113 -2.6540 -2.6540 -2.3524 -2.3524 -1.9552 -1.9552 -1.7565 -1.7565 -1.3875 -1.3875 -0.9822 -0.9822 -0.9146 -0.9146 -0.8843 -0.8843 -0.7749 -0.7749 -0.5655 -0.5655 -0.3889 -0.3889 -0.3805 -0.3805 0.6946 0.6946 0.7068 0.7068 1.3189 1.3189 1.3435 1.3435 1.4733 1.4733 1.6761 1.6761 1.7782 1.7782 1.8195 1.8195 1.8745 1.8745 1.9267 1.9267 2.0601 2.0601 2.1166 2.1166 4.3606 4.3606 4.6981 4.6981 4.9375 4.9375 5.0241 5.0241 5.1111 5.1111 5.2053 5.2053 6.7152 6.7152 7.4531 7.4531 8.3126 8.3126 8.5885 8.5885 12.7042 12.7042 14.1613 14.1613 16.5951 16.5951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9642 0.9642 0.0432 0.0432 0.0000 0.0000 0.0000 0.0000 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 0.3659-0.6034 ( 10437 PWs) bands (ev): -67.7589 -67.7589 -67.7581 -67.7581 -40.3403 -40.3403 -40.3335 -40.3335 -37.2697 -37.2697 -37.2635 -37.2635 -37.0402 -37.0402 -37.0231 -37.0231 -18.9759 -18.9759 -18.7998 -18.7998 -18.7806 -18.7806 -18.6658 -18.6658 -17.3842 -17.3842 -17.3284 -17.3284 -16.9993 -16.9993 -16.8386 -16.8386 -2.6551 -2.6551 -2.3823 -2.3823 -1.9572 -1.9572 -1.7509 -1.7509 -1.3750 -1.3750 -1.1121 -1.1121 -0.8518 -0.8518 -0.7340 -0.7340 -0.6790 -0.6790 -0.5143 -0.5143 -0.4359 -0.4359 -0.3442 -0.3442 0.6878 0.6878 0.7015 0.7015 1.2997 1.2997 1.3361 1.3361 1.5032 1.5032 1.5274 1.5274 1.6484 1.6484 1.7596 1.7596 1.7945 1.7945 1.9485 1.9485 2.0851 2.0851 2.1910 2.1910 4.3482 4.3482 4.6979 4.6979 4.9734 4.9734 5.0460 5.0460 5.1458 5.1458 5.2036 5.2036 6.7339 6.7339 7.4434 7.4434 8.2027 8.2027 8.5767 8.5767 13.6043 13.6043 13.6512 13.6512 15.2231 15.2231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.8438 0.8438 0.0035 0.0035 0.0001 0.0001 0.0000 0.0000 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 0.3659-0.3972 ( 10456 PWs) bands (ev): -67.7589 -67.7589 -67.7581 -67.7581 -40.3403 -40.3403 -40.3335 -40.3335 -37.2697 -37.2697 -37.2635 -37.2635 -37.0402 -37.0402 -37.0232 -37.0232 -18.9747 -18.9747 -18.7986 -18.7986 -18.7818 -18.7818 -18.6672 -18.6672 -17.4056 -17.4056 -17.3612 -17.3612 -16.9647 -16.9647 -16.8157 -16.8157 -2.6667 -2.6667 -2.4195 -2.4195 -1.9407 -1.9407 -1.7778 -1.7778 -1.3364 -1.3364 -1.0711 -1.0711 -0.9238 -0.9238 -0.7094 -0.7094 -0.6270 -0.6270 -0.5397 -0.5397 -0.3628 -0.3628 -0.2544 -0.2544 0.6552 0.6552 0.6664 0.6664 1.2353 1.2353 1.3331 1.3331 1.4115 1.4115 1.4335 1.4335 1.6719 1.6719 1.6844 1.6844 1.7618 1.7618 2.0071 2.0071 2.1738 2.1738 2.2796 2.2796 4.3478 4.3478 4.6961 4.6961 4.9415 4.9415 5.0567 5.0567 5.1724 5.1724 5.2160 5.2160 6.7472 6.7472 7.4814 7.4814 8.1122 8.1122 8.5052 8.5052 13.4842 13.4842 13.6322 13.6322 15.3574 15.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7117 0.7117 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 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 ( 10437 PWs) bands (ev): -67.7595 -67.7595 -67.7575 -67.7575 -40.3458 -40.3458 -40.3279 -40.3279 -37.2748 -37.2748 -37.2585 -37.2585 -37.0538 -37.0538 -37.0091 -37.0091 -19.1494 -19.1494 -18.9099 -18.9099 -18.5966 -18.5966 -18.5556 -18.5556 -17.4974 -17.4974 -17.3007 -17.3007 -16.8731 -16.8731 -16.8618 -16.8618 -3.0974 -3.0974 -2.7288 -2.7288 -1.8591 -1.8591 -1.3371 -1.3371 -1.3025 -1.3025 -1.2716 -1.2716 -1.1933 -1.1933 -0.7801 -0.7801 -0.6881 -0.6881 -0.4355 -0.4355 -0.1503 -0.1503 0.4301 0.4301 0.6273 0.6273 0.6381 0.6381 1.0491 1.0491 1.4393 1.4393 1.5337 1.5337 1.5524 1.5524 1.6131 1.6131 1.7689 1.7689 1.9137 1.9137 2.0027 2.0027 2.3018 2.3018 2.4663 2.4663 3.8568 3.8568 4.5356 4.5356 4.7930 4.7930 4.9614 4.9614 5.0781 5.0781 5.3023 5.3023 6.3350 6.3350 7.7878 7.7878 8.4546 8.4546 8.8453 8.8453 11.5112 11.5112 15.5285 15.5285 16.5358 16.5358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.3385 0.3385 0.0000 0.0000 0.0000 0.0000 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 0.2061 ( 10475 PWs) bands (ev): -67.7595 -67.7595 -67.7575 -67.7575 -40.3458 -40.3458 -40.3280 -40.3280 -37.2749 -37.2749 -37.2586 -37.2586 -37.0538 -37.0538 -37.0092 -37.0092 -19.1429 -19.1429 -18.9094 -18.9094 -18.5973 -18.5973 -18.5566 -18.5566 -17.4601 -17.4601 -17.3191 -17.3191 -16.9220 -16.9220 -16.8419 -16.8419 -3.0985 -3.0985 -2.7545 -2.7545 -1.8347 -1.8347 -1.3683 -1.3683 -1.2391 -1.2391 -1.2105 -1.2105 -1.1705 -1.1705 -0.9371 -0.9371 -0.5989 -0.5989 -0.2173 -0.2173 -0.0841 -0.0841 0.4195 0.4195 0.6238 0.6238 0.6667 0.6667 1.0662 1.0662 1.3946 1.3946 1.4500 1.4500 1.4861 1.4861 1.5699 1.5699 1.6817 1.6817 1.8038 1.8038 2.0417 2.0417 2.1795 2.1795 2.4096 2.4096 3.8515 3.8515 4.5615 4.5615 4.8378 4.8378 4.9981 4.9981 5.1319 5.1319 5.2972 5.2972 6.3508 6.3508 7.7052 7.7052 8.4298 8.4298 8.7962 8.7962 11.9344 11.9344 15.7529 15.7529 16.0880 16.0880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 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 0.4123 ( 10475 PWs) bands (ev): -67.7595 -67.7595 -67.7575 -67.7575 -40.3458 -40.3458 -40.3281 -40.3281 -37.2749 -37.2749 -37.2586 -37.2586 -37.0538 -37.0538 -37.0092 -37.0092 -19.1326 -19.1326 -18.9086 -18.9086 -18.5981 -18.5981 -18.5580 -18.5580 -17.3804 -17.3804 -17.3466 -17.3466 -17.0188 -17.0188 -16.8145 -16.8145 -3.1009 -3.1009 -2.7981 -2.7981 -1.8021 -1.8021 -1.4788 -1.4788 -1.2318 -1.2318 -1.1051 -1.1051 -1.0223 -1.0223 -0.7517 -0.7517 -0.5945 -0.5945 -0.1158 -0.1158 -0.0196 -0.0196 0.4449 0.4449 0.6195 0.6195 0.6954 0.6954 1.1162 1.1162 1.1754 1.1754 1.3163 1.3163 1.4711 1.4711 1.4972 1.4972 1.5948 1.5948 1.7451 1.7451 1.8714 1.8714 2.1235 2.1235 2.3244 2.3244 3.8414 3.8414 4.5836 4.5836 4.9142 4.9142 5.0472 5.0472 5.1888 5.1888 5.3119 5.3119 6.3792 6.3792 7.5580 7.5580 8.4001 8.4001 8.7302 8.7302 12.9517 12.9517 14.7153 14.7153 16.2433 16.2434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8320 0.8320 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.1830-0.0955 ( 10472 PWs) bands (ev): -67.7593 -67.7593 -67.7577 -67.7577 -40.3442 -40.3442 -40.3297 -40.3297 -37.2738 -37.2738 -37.2598 -37.2598 -37.0498 -37.0498 -37.0130 -37.0130 -19.1114 -19.1114 -18.8644 -18.8644 -18.6874 -18.6874 -18.5501 -18.5501 -17.4791 -17.4791 -17.3206 -17.3206 -16.8755 -16.8755 -16.8625 -16.8625 -3.1524 -3.1524 -2.4203 -2.4203 -1.8927 -1.8927 -1.6990 -1.6990 -1.3608 -1.3608 -1.1459 -1.1459 -0.9353 -0.9353 -0.7537 -0.7537 -0.6748 -0.6748 -0.4776 -0.4776 0.0915 0.0915 0.2771 0.2771 0.4300 0.4300 0.5739 0.5739 0.9853 0.9853 1.3651 1.3651 1.4803 1.4803 1.5246 1.5246 1.6508 1.6508 1.7609 1.7609 1.8826 1.8826 2.0316 2.0316 2.2357 2.2357 2.4495 2.4495 4.0305 4.0305 4.5735 4.5735 4.8298 4.8298 4.9819 4.9819 5.0704 5.0704 5.3030 5.3030 6.4159 6.4159 7.7683 7.7683 8.2143 8.2143 8.8541 8.8541 11.8962 11.8962 15.7454 15.7454 15.8182 15.8182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.4729 0.4729 0.0000 0.0000 0.0000 0.0000 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 0.1830 0.1106 ( 10469 PWs) bands (ev): -67.7593 -67.7593 -67.7577 -67.7577 -40.3442 -40.3442 -40.3297 -40.3297 -37.2738 -37.2738 -37.2598 -37.2598 -37.0498 -37.0498 -37.0130 -37.0130 -19.1123 -19.1123 -18.8643 -18.8643 -18.6875 -18.6875 -18.5489 -18.5489 -17.4672 -17.4672 -17.3025 -17.3025 -16.8894 -16.8894 -16.8805 -16.8805 -3.1471 -3.1471 -2.4074 -2.4074 -1.8812 -1.8812 -1.7105 -1.7105 -1.3285 -1.3285 -1.1680 -1.1680 -0.8768 -0.8768 -0.8425 -0.8425 -0.7124 -0.7124 -0.5663 -0.5663 0.0730 0.0730 0.2775 0.2775 0.4982 0.4982 0.5998 0.5998 1.0556 1.0556 1.3990 1.3990 1.4305 1.4305 1.6156 1.6156 1.7235 1.7235 1.8060 1.8060 1.8931 1.8931 1.9528 1.9528 2.1900 2.1900 2.3506 2.3506 4.0261 4.0261 4.5855 4.5855 4.8285 4.8285 4.9900 4.9900 5.0705 5.0705 5.2942 5.2942 6.3965 6.3965 7.7433 7.7433 8.2764 8.2764 8.8815 8.8815 11.9363 11.9363 15.6922 15.6922 15.9091 15.9091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.4716 0.4716 0.0000 0.0000 0.0000 0.0000 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 0.1830 0.3168 ( 10451 PWs) bands (ev): -67.7593 -67.7593 -67.7577 -67.7577 -40.3441 -40.3441 -40.3297 -40.3297 -37.2738 -37.2738 -37.2599 -37.2599 -37.0498 -37.0498 -37.0130 -37.0130 -19.1036 -19.1036 -18.8626 -18.8626 -18.6895 -18.6895 -18.5503 -18.5503 -17.3962 -17.3962 -17.3318 -17.3318 -16.9755 -16.9755 -16.8503 -16.8503 -3.1516 -3.1516 -2.4398 -2.4398 -1.8931 -1.8931 -1.6869 -1.6869 -1.3009 -1.3009 -1.0491 -1.0491 -0.9683 -0.9683 -0.8110 -0.8110 -0.5465 -0.5465 -0.4979 -0.4979 0.1745 0.1745 0.2892 0.2892 0.4956 0.4956 0.6155 0.6155 1.1320 1.1320 1.2990 1.2990 1.3666 1.3666 1.4627 1.4627 1.6418 1.6418 1.6851 1.6851 1.8863 1.8863 1.9567 1.9567 2.0330 2.0330 2.2733 2.2733 4.0195 4.0195 4.5982 4.5982 4.8975 4.8975 5.0326 5.0326 5.1400 5.1400 5.2900 5.2900 6.4077 6.4077 7.6756 7.6756 8.1996 8.1996 8.8460 8.8460 12.7059 12.7059 15.4182 15.4182 15.5381 15.5381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9355 0.9355 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 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 0.1830-0.5078 ( 10459 PWs) bands (ev): -67.7593 -67.7593 -67.7577 -67.7577 -40.3441 -40.3441 -40.3297 -40.3297 -37.2738 -37.2738 -37.2599 -37.2599 -37.0498 -37.0498 -37.0130 -37.0130 -19.0975 -19.0975 -18.8617 -18.8617 -18.6904 -18.6904 -18.5522 -18.5522 -17.3644 -17.3644 -17.3542 -17.3542 -17.0250 -17.0250 -16.8171 -16.8171 -3.1610 -3.1610 -2.4740 -2.4740 -1.9113 -1.9113 -1.6664 -1.6664 -1.2827 -1.2827 -1.0601 -1.0601 -0.7677 -0.7677 -0.6568 -0.6568 -0.5810 -0.5810 -0.5174 -0.5174 0.2276 0.2276 0.2923 0.2923 0.5048 0.5048 0.6056 0.6056 1.0619 1.0619 1.2807 1.2807 1.2918 1.2918 1.3656 1.3656 1.5739 1.5739 1.6488 1.6488 1.7251 1.7251 1.8838 1.8838 2.1584 2.1584 2.2753 2.2753 4.0178 4.0178 4.5946 4.5946 4.9299 4.9299 5.0675 5.0675 5.1584 5.1584 5.3081 5.3081 6.4354 6.4354 7.6467 7.6467 8.1062 8.1062 8.7997 8.7997 13.4949 13.4949 14.5517 14.5517 15.2598 15.2598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5263 0.5263 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 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 0.1830-0.3017 ( 10484 PWs) bands (ev): -67.7593 -67.7593 -67.7577 -67.7577 -40.3442 -40.3442 -40.3297 -40.3297 -37.2738 -37.2738 -37.2599 -37.2599 -37.0499 -37.0499 -37.0130 -37.0130 -19.1021 -19.1021 -18.8628 -18.8628 -18.6891 -18.6891 -18.5522 -18.5522 -17.4222 -17.4222 -17.3572 -17.3572 -16.9474 -16.9474 -16.8239 -16.8239 -3.1618 -3.1618 -2.4614 -2.4614 -1.9131 -1.9131 -1.6704 -1.6704 -1.2814 -1.2814 -1.0644 -1.0644 -0.9360 -0.9360 -0.7321 -0.7321 -0.5845 -0.5845 -0.3666 -0.3666 0.1866 0.1866 0.2860 0.2860 0.4588 0.4588 0.5708 0.5708 0.9885 0.9885 1.2434 1.2434 1.4012 1.4012 1.4139 1.4139 1.5402 1.5402 1.6863 1.6863 1.7597 1.7597 2.0898 2.0898 2.1367 2.1367 2.3762 2.3762 4.0261 4.0261 4.5860 4.5860 4.8834 4.8834 5.0347 5.0347 5.1353 5.1353 5.3048 5.3048 6.4374 6.4374 7.7134 7.7134 8.1073 8.1073 8.8021 8.8021 12.5993 12.5993 15.3734 15.3734 15.6391 15.6391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9255 0.9255 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 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 0.3659-0.1911 ( 10474 PWs) bands (ev): -67.7588 -67.7588 -67.7582 -67.7582 -40.3400 -40.3400 -40.3339 -40.3339 -37.2714 -37.2714 -37.2626 -37.2626 -37.0404 -37.0404 -37.0222 -37.0222 -19.0036 -19.0036 -18.8532 -18.8532 -18.7398 -18.7398 -18.6193 -18.6193 -17.4315 -17.4315 -17.3713 -17.3713 -16.8746 -16.8746 -16.8680 -16.8680 -3.0035 -3.0035 -2.5808 -2.5808 -1.7980 -1.7980 -1.4474 -1.4474 -1.1808 -1.1808 -1.1456 -1.1456 -1.0412 -1.0412 -0.6449 -0.6449 -0.5630 -0.5630 -0.5116 -0.5116 -0.3034 -0.3034 0.0667 0.0667 0.4446 0.4446 0.5644 0.5644 0.9803 0.9803 1.2075 1.2075 1.4526 1.4526 1.5353 1.5353 1.5908 1.5908 1.6823 1.6823 1.9154 1.9154 2.0220 2.0220 2.2276 2.2276 2.3546 2.3546 4.3465 4.3465 4.5611 4.5611 4.9193 4.9193 4.9792 4.9792 5.1557 5.1557 5.2566 5.2566 6.6943 6.6943 7.2448 7.2448 8.3422 8.3422 8.6630 8.6630 12.9372 12.9372 14.3384 14.3384 16.4711 16.4711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 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 0.3659 0.0151 ( 10459 PWs) bands (ev): -67.7588 -67.7588 -67.7582 -67.7582 -40.3400 -40.3400 -40.3339 -40.3339 -37.2714 -37.2714 -37.2626 -37.2626 -37.0404 -37.0404 -37.0222 -37.0222 -19.0085 -19.0085 -18.8534 -18.8534 -18.7389 -18.7389 -18.6167 -18.6167 -17.4440 -17.4440 -17.3192 -17.3192 -16.9271 -16.9271 -16.8544 -16.8544 -2.9914 -2.9914 -2.5567 -2.5567 -1.7844 -1.7844 -1.4502 -1.4502 -1.2206 -1.2206 -1.1363 -1.1363 -1.0395 -1.0395 -0.7957 -0.7957 -0.6873 -0.6873 -0.5516 -0.5516 -0.2259 -0.2259 0.0986 0.0986 0.4357 0.4357 0.5966 0.5966 0.9849 0.9849 1.3895 1.3895 1.4559 1.4559 1.5884 1.5884 1.6921 1.6921 1.8375 1.8375 1.8816 1.8816 1.9932 1.9932 2.0543 2.0543 2.3089 2.3089 4.3414 4.3414 4.5733 4.5733 4.8965 4.8965 4.9998 4.9998 5.1187 5.1187 5.2505 5.2505 6.6813 6.6813 7.2395 7.2395 8.4331 8.4331 8.7014 8.7014 12.6627 12.6627 14.9355 14.9355 15.9931 15.9931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 0.0252 0.0252 0.0000 0.0000 0.0000 0.0000 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 0.3659 0.2212 ( 10447 PWs) bands (ev): -67.7588 -67.7588 -67.7582 -67.7582 -40.3400 -40.3400 -40.3339 -40.3339 -37.2714 -37.2714 -37.2626 -37.2626 -37.0404 -37.0404 -37.0222 -37.0222 -19.0059 -19.0059 -18.8569 -18.8569 -18.7360 -18.7360 -18.6168 -18.6168 -17.3943 -17.3943 -17.3271 -17.3271 -16.9177 -16.9177 -16.9113 -16.9113 -2.9848 -2.9848 -2.5455 -2.5455 -1.8017 -1.8017 -1.4719 -1.4719 -1.2373 -1.2373 -1.1046 -1.1046 -0.9652 -0.9652 -0.8531 -0.8531 -0.7049 -0.7049 -0.4770 -0.4770 -0.2732 -0.2732 0.0075 0.0075 0.4826 0.4826 0.6093 0.6093 1.1818 1.1818 1.3024 1.3024 1.4938 1.4938 1.6435 1.6435 1.6925 1.6925 1.7651 1.7651 1.9139 1.9139 1.9655 1.9655 2.0607 2.0607 2.1247 2.1247 4.3453 4.3453 4.5710 4.5710 4.9234 4.9234 5.0292 5.0292 5.1047 5.1047 5.2447 5.2447 6.6635 6.6635 7.2194 7.2194 8.4513 8.4513 8.7448 8.7448 13.0352 13.0352 14.4610 14.4610 16.3719 16.3720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9488 0.9488 0.0673 0.0673 0.0000 0.0000 0.0000 0.0000 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 0.3659-0.6034 ( 10438 PWs) bands (ev): -67.7588 -67.7588 -67.7582 -67.7582 -40.3400 -40.3400 -40.3339 -40.3339 -37.2714 -37.2714 -37.2627 -37.2627 -37.0404 -37.0404 -37.0222 -37.0222 -18.9995 -18.9995 -18.8588 -18.8588 -18.7352 -18.7352 -18.6196 -18.6196 -17.3806 -17.3806 -17.3346 -17.3346 -16.9849 -16.9849 -16.8544 -16.8544 -2.9900 -2.9900 -2.5572 -2.5572 -1.8245 -1.8245 -1.4501 -1.4501 -1.2303 -1.2303 -1.0765 -1.0765 -0.9472 -0.9472 -0.8209 -0.8209 -0.6528 -0.6528 -0.4889 -0.4889 -0.1881 -0.1881 0.0111 0.0111 0.4967 0.4967 0.5953 0.5953 1.1724 1.1724 1.3530 1.3530 1.3715 1.3715 1.5131 1.5131 1.6384 1.6384 1.7615 1.7615 1.8348 1.8348 1.9596 1.9596 2.0659 2.0659 2.1772 2.1772 4.3463 4.3463 4.5615 4.5615 4.9623 4.9623 5.0518 5.0518 5.1164 5.1164 5.2531 5.2531 6.6741 6.6741 7.2209 7.2209 8.3586 8.3586 8.7285 8.7285 13.8735 13.8735 13.9613 13.9613 15.4002 15.4002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.7792 0.7792 0.0296 0.0296 0.0000 0.0000 0.0000 0.0000 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 0.3659-0.3972 ( 10465 PWs) bands (ev): -67.7588 -67.7588 -67.7582 -67.7582 -40.3400 -40.3400 -40.3339 -40.3339 -37.2714 -37.2714 -37.2627 -37.2627 -37.0404 -37.0404 -37.0222 -37.0222 -18.9981 -18.9981 -18.8565 -18.8565 -18.7375 -18.7375 -18.6211 -18.6211 -17.4031 -17.4031 -17.3665 -17.3665 -16.9514 -16.9514 -16.8305 -16.8305 -3.0026 -3.0026 -2.5789 -2.5789 -1.8238 -1.8238 -1.4397 -1.4397 -1.1772 -1.1772 -1.0580 -1.0580 -0.9973 -0.9973 -0.7473 -0.7473 -0.5785 -0.5785 -0.5415 -0.5415 -0.1708 -0.1708 0.0446 0.0446 0.4915 0.4915 0.5728 0.5728 1.0579 1.0579 1.1739 1.1739 1.4050 1.4050 1.5278 1.5278 1.6229 1.6229 1.6941 1.6941 1.7665 1.7665 2.0011 2.0011 2.1967 2.1967 2.2842 2.2842 4.3482 4.3482 4.5538 4.5538 4.9540 4.9540 5.0210 5.0210 5.1557 5.1557 5.2587 5.2587 6.6920 6.6920 7.2374 7.2374 8.2956 8.2956 8.6756 8.6756 13.7259 13.7259 13.9198 13.9198 15.5686 15.5686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9714 0.9714 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 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 ( 10470 PWs) bands (ev): -67.7589 -67.7589 -67.7581 -67.7581 -40.3403 -40.3403 -40.3335 -40.3335 -37.2697 -37.2697 -37.2634 -37.2634 -37.0404 -37.0404 -37.0233 -37.0233 -18.9949 -18.9949 -18.8659 -18.8659 -18.7009 -18.7009 -18.6577 -18.6577 -17.4443 -17.4443 -17.3706 -17.3706 -16.8626 -16.8626 -16.8594 -16.8594 -2.6072 -2.6072 -2.3476 -2.3476 -1.9113 -1.9113 -1.8118 -1.8118 -1.3845 -1.3845 -1.1785 -1.1785 -1.0614 -1.0614 -0.8937 -0.8937 -0.8436 -0.8436 -0.6686 -0.6686 -0.5660 -0.5660 -0.1549 -0.1549 0.7322 0.7322 0.7731 0.7731 1.4117 1.4117 1.5166 1.5166 1.5492 1.5492 1.6136 1.6136 1.6795 1.6795 1.8082 1.8082 2.0016 2.0016 2.0433 2.0433 2.1484 2.1484 2.3023 2.3023 4.2556 4.2556 4.6052 4.6052 4.8915 4.8915 4.9670 4.9670 5.0586 5.0586 5.1696 5.1696 6.7731 6.7731 7.5385 7.5385 8.2912 8.2912 8.5864 8.5864 12.5308 12.5308 13.9558 13.9558 17.1260 17.1261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.6811 0.6811 0.0006 0.0006 0.0000 0.0000 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 0.2061 ( 10461 PWs) bands (ev): -67.7589 -67.7589 -67.7581 -67.7581 -40.3403 -40.3403 -40.3335 -40.3335 -37.2697 -37.2697 -37.2635 -37.2635 -37.0404 -37.0404 -37.0233 -37.0233 -18.9901 -18.9901 -18.8641 -18.8641 -18.7010 -18.7010 -18.6584 -18.6584 -17.4212 -17.4212 -17.3681 -17.3681 -16.8945 -16.8945 -16.8643 -16.8643 -2.6110 -2.6110 -2.3821 -2.3821 -1.9171 -1.9171 -1.8554 -1.8554 -1.3716 -1.3716 -1.1917 -1.1917 -1.0321 -1.0321 -0.8905 -0.8905 -0.6349 -0.6349 -0.5684 -0.5684 -0.4271 -0.4271 -0.1585 -0.1585 0.7260 0.7260 0.7611 0.7611 1.2803 1.2803 1.3462 1.3462 1.4815 1.4815 1.5174 1.5174 1.6808 1.6808 1.7753 1.7753 1.9886 1.9886 2.0704 2.0704 2.1186 2.1186 2.2572 2.2572 4.2556 4.2556 4.6010 4.6010 4.9256 4.9256 5.0056 5.0056 5.1106 5.1106 5.1919 5.1919 6.7802 6.7802 7.5396 7.5396 8.2085 8.2085 8.5183 8.5183 12.8836 12.8836 14.2378 14.2378 16.5063 16.5063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9906 0.9906 0.0448 0.0448 0.0001 0.0001 0.0000 0.0000 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 0.4123 ( 10476 PWs) bands (ev): -67.7589 -67.7589 -67.7581 -67.7581 -40.3404 -40.3404 -40.3336 -40.3336 -37.2698 -37.2698 -37.2635 -37.2635 -37.0404 -37.0404 -37.0234 -37.0234 -18.9824 -18.9824 -18.8611 -18.8611 -18.7010 -18.7010 -18.6594 -18.6594 -17.3763 -17.3763 -17.3639 -17.3639 -16.9515 -16.9515 -16.8743 -16.8743 -2.6182 -2.6182 -2.4363 -2.4363 -1.9396 -1.9396 -1.9026 -1.9026 -1.3130 -1.3130 -1.1241 -1.1241 -0.8776 -0.8776 -0.7277 -0.7277 -0.6083 -0.6083 -0.5166 -0.5166 -0.3288 -0.3288 -0.1240 -0.1240 0.7417 0.7417 0.7479 0.7479 1.2096 1.2096 1.2650 1.2650 1.3069 1.3069 1.4408 1.4408 1.6500 1.6500 1.7442 1.7442 1.9025 1.9025 1.9472 1.9472 2.0426 2.0426 2.1872 2.1872 4.2582 4.2582 4.5954 4.5954 4.9936 4.9936 5.0540 5.0540 5.1794 5.1794 5.2296 5.2296 6.7926 6.7926 7.5396 7.5396 8.0782 8.0782 8.4186 8.4186 13.7125 13.7125 14.8887 14.8887 15.3726 15.3726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.7508 0.7508 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 0.1830-0.0955 ( 10462 PWs) bands (ev): -67.7588 -67.7588 -67.7582 -67.7582 -40.3400 -40.3400 -40.3339 -40.3339 -37.2714 -37.2714 -37.2626 -37.2626 -37.0405 -37.0405 -37.0223 -37.0223 -19.0103 -19.0103 -18.8772 -18.8772 -18.7137 -18.7137 -18.6114 -18.6114 -17.4354 -17.4354 -17.3756 -17.3756 -16.8687 -16.8687 -16.8630 -16.8630 -2.9846 -2.9846 -2.5453 -2.5453 -1.7992 -1.7992 -1.4533 -1.4533 -1.3153 -1.3153 -1.0736 -1.0736 -0.9808 -0.9808 -0.8456 -0.8456 -0.6842 -0.6842 -0.6554 -0.6554 -0.2420 -0.2420 -0.0977 -0.0977 0.4715 0.4715 0.6609 0.6609 1.2218 1.2218 1.3615 1.3615 1.4780 1.4780 1.5826 1.5826 1.6878 1.6878 1.7551 1.7551 1.9205 1.9205 2.0148 2.0148 2.2030 2.2030 2.3633 2.3633 4.2853 4.2853 4.5102 4.5102 4.8897 4.8897 4.9544 4.9544 5.1139 5.1139 5.2188 5.2188 6.7198 6.7198 7.2796 7.2796 8.4071 8.4071 8.7195 8.7195 12.8784 12.8784 14.2608 14.2608 16.3106 16.3106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0354 0.0354 0.0000 0.0000 0.0000 0.0000 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 0.1830 0.1106 ( 10473 PWs) bands (ev): -67.7588 -67.7588 -67.7582 -67.7582 -40.3400 -40.3400 -40.3339 -40.3339 -37.2714 -37.2714 -37.2627 -37.2627 -37.0405 -37.0405 -37.0223 -37.0223 -19.0118 -19.0118 -18.8794 -18.8794 -18.7116 -18.7116 -18.6096 -18.6096 -17.4217 -17.4217 -17.3597 -17.3597 -16.8839 -16.8839 -16.8793 -16.8793 -2.9767 -2.9767 -2.5312 -2.5312 -1.7896 -1.7896 -1.4822 -1.4822 -1.3170 -1.3170 -1.1392 -1.1392 -0.9996 -0.9996 -0.8373 -0.8373 -0.7919 -0.7919 -0.5658 -0.5658 -0.2579 -0.2579 -0.0417 -0.0417 0.4946 0.4946 0.6641 0.6641 1.2853 1.2853 1.4392 1.4392 1.4837 1.4837 1.5730 1.5730 1.7335 1.7335 1.7632 1.7632 1.9424 1.9424 2.0566 2.0566 2.0954 2.0954 2.2459 2.2459 4.2728 4.2728 4.5062 4.5062 4.9151 4.9151 5.0093 5.0093 5.0714 5.0714 5.2040 5.2040 6.6952 6.6952 7.2602 7.2602 8.4478 8.4478 8.7496 8.7496 12.9093 12.9093 14.2547 14.2547 16.5444 16.5444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9877 0.4557 0.4557 0.0000 0.0000 0.0000 0.0000 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 0.1830 0.3168 ( 10457 PWs) bands (ev): -67.7588 -67.7588 -67.7582 -67.7582 -40.3400 -40.3400 -40.3339 -40.3339 -37.2714 -37.2714 -37.2627 -37.2627 -37.0405 -37.0405 -37.0223 -37.0223 -19.0069 -19.0069 -18.8773 -18.8773 -18.7112 -18.7112 -18.6094 -18.6094 -17.3786 -17.3786 -17.3542 -17.3542 -16.9373 -16.9373 -16.8895 -16.8895 -2.9855 -2.9855 -2.5455 -2.5455 -1.8367 -1.8367 -1.4656 -1.4656 -1.3117 -1.3117 -1.2456 -1.2456 -0.9520 -0.9520 -0.6866 -0.6866 -0.6090 -0.6090 -0.4567 -0.4567 -0.1463 -0.1463 0.0514 0.0514 0.4780 0.4780 0.6298 0.6298 1.1529 1.1529 1.2378 1.2378 1.4588 1.4588 1.5438 1.5438 1.6063 1.6063 1.7036 1.7036 1.9675 1.9675 1.9953 1.9953 2.0494 2.0494 2.1757 2.1757 4.2787 4.2787 4.5052 4.5052 4.9688 4.9688 5.0609 5.0609 5.1140 5.1140 5.2307 5.2307 6.6873 6.6873 7.2457 7.2457 8.3585 8.3585 8.6908 8.6908 13.5504 13.5504 14.7526 14.7526 15.9978 15.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.6432 0.6432 0.0353 0.0353 0.0000 0.0000 0.0000 0.0000 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 0.1830-0.5078 ( 10463 PWs) bands (ev): -67.7588 -67.7588 -67.7582 -67.7582 -40.3400 -40.3400 -40.3340 -40.3340 -37.2714 -37.2714 -37.2627 -37.2627 -37.0405 -37.0405 -37.0223 -37.0223 -19.0023 -19.0023 -18.8739 -18.8739 -18.7128 -18.7128 -18.6109 -18.6109 -17.3688 -17.3688 -17.3638 -17.3638 -16.9566 -16.9566 -16.8779 -16.8779 -2.9993 -2.9993 -2.5684 -2.5684 -1.8705 -1.8705 -1.4759 -1.4759 -1.1966 -1.1966 -1.1493 -1.1493 -0.8271 -0.8271 -0.6690 -0.6690 -0.6361 -0.6361 -0.4830 -0.4830 -0.1290 -0.1290 0.0570 0.0570 0.5082 0.5082 0.6391 0.6391 1.0606 1.0606 1.1672 1.1672 1.3953 1.3953 1.4797 1.4797 1.6710 1.6710 1.7544 1.7544 1.8085 1.8085 1.9006 1.9006 2.0759 2.0759 2.1381 2.1381 4.2929 4.2929 4.5106 4.5106 4.9900 4.9900 5.0577 5.0577 5.1590 5.1590 5.2587 5.2587 6.7074 6.7074 7.2553 7.2553 8.2660 8.2660 8.6281 8.6281 14.1714 14.1714 15.2331 15.2331 15.3014 15.3014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.6954 0.6954 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 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 0.1830-0.3017 ( 10453 PWs) bands (ev): -67.7588 -67.7588 -67.7582 -67.7582 -40.3400 -40.3400 -40.3339 -40.3339 -37.2714 -37.2714 -37.2626 -37.2626 -37.0405 -37.0405 -37.0223 -37.0223 -19.0044 -19.0044 -18.8739 -18.8739 -18.7143 -18.7143 -18.6120 -18.6120 -17.4050 -17.4050 -17.3805 -17.3805 -16.9092 -16.9092 -16.8621 -16.8621 -2.9997 -2.9997 -2.5704 -2.5704 -1.8488 -1.8488 -1.4853 -1.4853 -1.2455 -1.2455 -1.0780 -1.0780 -0.8991 -0.8991 -0.6447 -0.6447 -0.5920 -0.5920 -0.5392 -0.5392 -0.1906 -0.1906 -0.0623 -0.0623 0.4544 0.4544 0.6195 0.6195 1.0918 1.0918 1.1335 1.1335 1.4547 1.4547 1.5166 1.5166 1.6056 1.6056 1.7436 1.7436 1.8718 1.8718 2.0204 2.0204 2.1655 2.1655 2.2771 2.2771 4.2976 4.2976 4.5143 4.5143 4.9348 4.9348 4.9881 4.9881 5.1662 5.1662 5.2526 5.2526 6.7250 6.7250 7.2734 7.2734 8.2980 8.2980 8.6443 8.6443 13.4649 13.4649 14.7531 14.7531 15.9727 15.9727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9974 0.9974 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 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 0.3659-0.1911 ( 10475 PWs) bands (ev): -67.7586 -67.7586 -67.7584 -67.7584 -40.3394 -40.3394 -40.3347 -40.3347 -37.2735 -37.2735 -37.2619 -37.2619 -37.0405 -37.0405 -37.0207 -37.0207 -19.0041 -19.0041 -18.9494 -18.9494 -18.6494 -18.6494 -18.5981 -18.5981 -17.4141 -17.4141 -17.3912 -17.3912 -16.8753 -16.8753 -16.8719 -16.8719 -3.1756 -3.1756 -3.0190 -3.0190 -1.4900 -1.4900 -1.4413 -1.4413 -1.0467 -1.0467 -0.8449 -0.8449 -0.7543 -0.7543 -0.6500 -0.6500 -0.5933 -0.5933 -0.2535 -0.2535 -0.1382 -0.1382 0.1168 0.1168 0.1612 0.1612 0.3833 0.3833 0.8953 0.8953 1.0608 1.0608 1.3473 1.3473 1.4583 1.4583 1.6613 1.6613 1.6967 1.6967 1.8797 1.8797 1.9340 1.9340 2.3238 2.3238 2.3883 2.3883 4.3123 4.3123 4.3886 4.3886 4.8952 4.8952 4.9409 4.9409 5.1602 5.1602 5.2736 5.2736 6.7099 6.7099 6.8862 6.8862 8.6546 8.6546 8.7919 8.7919 13.8000 13.8000 15.0143 15.0143 15.0731 15.0731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 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 0.3659 0.0151 ( 10455 PWs) bands (ev): -67.7586 -67.7586 -67.7584 -67.7584 -40.3393 -40.3393 -40.3347 -40.3347 -37.2735 -37.2735 -37.2619 -37.2619 -37.0405 -37.0405 -37.0207 -37.0207 -19.0074 -19.0074 -18.9511 -18.9511 -18.6485 -18.6485 -18.5962 -18.5962 -17.4097 -17.4097 -17.3624 -17.3624 -16.9034 -16.9034 -16.8755 -16.8755 -3.1638 -3.1638 -3.0038 -3.0038 -1.4682 -1.4682 -1.4383 -1.4383 -1.0358 -1.0358 -0.9468 -0.9468 -0.8527 -0.8527 -0.7123 -0.7123 -0.6931 -0.6931 -0.2477 -0.2477 -0.1700 -0.1700 0.0894 0.0894 0.2562 0.2562 0.4625 0.4625 0.9451 0.9451 1.2631 1.2631 1.4743 1.4743 1.5430 1.5430 1.7059 1.7059 1.7636 1.7636 1.8142 1.8142 1.8965 1.8965 2.1817 2.1817 2.2748 2.2748 4.3040 4.3040 4.3906 4.3906 4.8999 4.8999 4.9727 4.9727 5.1304 5.1304 5.2635 5.2635 6.6937 6.6937 6.8758 6.8758 8.7118 8.7118 8.8335 8.8335 13.5750 13.5750 14.8201 14.8201 15.5835 15.5835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 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 0.3659 0.2212 ( 10453 PWs) bands (ev): -67.7586 -67.7586 -67.7584 -67.7584 -40.3393 -40.3393 -40.3347 -40.3347 -37.2735 -37.2735 -37.2620 -37.2620 -37.0405 -37.0405 -37.0207 -37.0207 -19.0074 -19.0074 -18.9531 -18.9531 -18.6459 -18.6459 -18.5948 -18.5948 -17.3733 -17.3733 -17.3475 -17.3475 -16.9199 -16.9199 -16.9160 -16.9160 -3.1581 -3.1581 -2.9981 -2.9981 -1.5392 -1.5392 -1.5027 -1.5027 -1.0778 -1.0778 -0.8332 -0.8332 -0.7864 -0.7864 -0.7542 -0.7542 -0.6395 -0.6395 -0.2135 -0.2135 -0.1317 -0.1317 0.0986 0.0986 0.2592 0.2592 0.4000 0.4000 1.0888 1.0888 1.2398 1.2398 1.3945 1.3945 1.4507 1.4507 1.7346 1.7346 1.7725 1.7725 1.9134 1.9134 1.9489 1.9489 2.0970 2.0970 2.1301 2.1301 4.3096 4.3096 4.3855 4.3855 4.9134 4.9134 4.9804 4.9804 5.1467 5.1467 5.2724 5.2724 6.6653 6.6653 6.8515 6.8515 8.7302 8.7302 8.8582 8.8582 13.9014 13.9014 14.9888 14.9888 15.3417 15.3417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 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 0.3659-0.6034 ( 10456 PWs) bands (ev): -67.7586 -67.7586 -67.7584 -67.7584 -40.3394 -40.3394 -40.3347 -40.3347 -37.2735 -37.2735 -37.2620 -37.2620 -37.0405 -37.0405 -37.0207 -37.0207 -19.0040 -19.0040 -18.9525 -18.9525 -18.6455 -18.6455 -18.5963 -18.5963 -17.3692 -17.3692 -17.3512 -17.3512 -16.9456 -16.9456 -16.8955 -16.8955 -3.1640 -3.1640 -3.0068 -3.0068 -1.4896 -1.4896 -1.4478 -1.4478 -1.1610 -1.1610 -0.9413 -0.9413 -0.7352 -0.7352 -0.6763 -0.6763 -0.5612 -0.5612 -0.2297 -0.2297 -0.0996 -0.0996 0.1553 0.1553 0.3318 0.3318 0.4049 0.4049 1.0044 1.0044 1.0650 1.0650 1.4130 1.4130 1.5299 1.5299 1.6865 1.6865 1.7214 1.7214 1.8768 1.8768 1.9261 1.9261 2.0627 2.0627 2.1260 2.1260 4.3208 4.3208 4.3848 4.3848 4.9385 4.9385 5.0023 5.0023 5.1520 5.1520 5.2793 5.2793 6.6724 6.6724 6.8560 6.8560 8.6744 8.6744 8.8260 8.8260 14.6006 14.6006 14.7499 14.7499 15.6867 15.6868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9926 0.9926 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 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 0.3659-0.3972 ( 10462 PWs) bands (ev): -67.7586 -67.7586 -67.7584 -67.7584 -40.3394 -40.3394 -40.3347 -40.3347 -37.2735 -37.2735 -37.2619 -37.2619 -37.0405 -37.0405 -37.0207 -37.0207 -19.0020 -19.0020 -18.9502 -18.9502 -18.6476 -18.6476 -18.5983 -18.5983 -17.3947 -17.3947 -17.3803 -17.3803 -16.9151 -16.9151 -16.8687 -16.8687 -3.1753 -3.1753 -3.0198 -3.0198 -1.4623 -1.4623 -1.4326 -1.4326 -1.0955 -1.0955 -0.8417 -0.8417 -0.7467 -0.7467 -0.6505 -0.6505 -0.6162 -0.6162 -0.2448 -0.2448 -0.0949 -0.0949 0.1464 0.1464 0.2759 0.2759 0.4040 0.4040 0.8911 0.8911 0.9713 0.9713 1.4197 1.4197 1.5291 1.5291 1.6148 1.6148 1.6975 1.6975 1.8050 1.8050 1.9199 1.9199 2.2304 2.2304 2.2677 2.2677 4.3246 4.3246 4.3876 4.3876 4.9269 4.9269 4.9778 4.9778 5.1608 5.1608 5.2799 5.2799 6.6995 6.6995 6.8757 6.8757 8.6309 8.6309 8.7847 8.7847 14.4551 14.4551 14.6897 14.6897 15.6024 15.6024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 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 5.0690 ev ! total energy = -766.22613999 Ry Harris-Foulkes estimate = -766.22613999 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -428.03710551 Ry hartree contribution = 252.83734218 Ry xc contribution = -116.16733280 Ry ewald contribution = -474.85839058 Ry smearing contrib. (-TS) = -0.00065328 Ry convergence has been achieved in 14 iterations Writing output data file RuF4.save init_run : 4.33s CPU 4.40s WALL ( 1 calls) electrons : 190.37s CPU 197.33s WALL ( 1 calls) Called by init_run: wfcinit : 4.15s CPU 4.19s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 163.74s CPU 170.32s WALL ( 14 calls) sum_band : 26.10s CPU 26.39s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 0.40s CPU 0.40s WALL ( 15 calls) mix_rho : 0.07s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.68s WALL ( 1131 calls) cegterg : 157.60s CPU 163.37s WALL ( 546 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.63s WALL ( 546 calls) addusdens : 0.10s CPU 0.10s WALL ( 14 calls) Called by *egterg: h_psi : 109.83s CPU 110.98s WALL ( 1821 calls) s_psi : 4.71s CPU 4.76s WALL ( 1821 calls) g_psi : 0.24s CPU 0.28s WALL ( 1236 calls) cdiaghg : 24.56s CPU 24.71s WALL ( 1782 calls) cegterg:over : 7.47s CPU 7.40s WALL ( 1236 calls) cegterg:upda : 5.49s CPU 5.58s WALL ( 1236 calls) cegterg:last : 2.84s CPU 2.85s WALL ( 546 calls) cdiaghg:chol : 1.50s CPU 1.46s WALL ( 1782 calls) cdiaghg:inve : 0.90s CPU 1.11s WALL ( 1782 calls) cdiaghg:para : 1.87s CPU 1.90s WALL ( 3564 calls) Called by h_psi: h_psi:vloc : 95.40s CPU 96.54s WALL ( 1821 calls) h_psi:vnl : 13.84s CPU 13.81s WALL ( 1821 calls) add_vuspsi : 6.59s CPU 6.72s WALL ( 1821 calls) General routines calbec : 10.32s CPU 10.01s WALL ( 2367 calls) fft : 0.08s CPU 0.09s WALL ( 281 calls) fftw : 110.44s CPU 111.81s WALL ( 653864 calls) Parallel routines fft_scatter : 36.94s CPU 37.69s WALL ( 654145 calls) PWSCF : 3m21.58s CPU 3m35.13s WALL This run was terminated on: 17:54:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=