Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23: 7:48 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 209 78 21 14063 3174 455 Max 210 79 22 14068 3217 458 Sum 15099 5623 1543 1012715 229807 32923 bravais-lattice index = 14 lattice parameter (alat) = 14.7654 a.u. unit-cell volume = 2333.0482 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.765379 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.473223 celldm(5)= -0.473223 celldm(6)= -0.053555 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.053555 0.998565 0.000000 ) a(3) = ( -0.473223 -0.499282 0.725794 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.053632 0.688900 ) b(2) = ( 0.000000 1.001437 0.688900 ) b(3) = ( 0.000000 0.000000 1.377801 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Be 4.00 9.01220 Be( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) f =( 0.4732225 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4992825 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.4732225 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4992825 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2755601), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5511203), wk = 0.0250000 k( 4) = ( 0.0000000 0.2503593 0.1722251), wk = 0.0250000 k( 5) = ( 0.0000000 0.2503593 0.4477852), wk = 0.0250000 k( 6) = ( 0.0000000 0.2503593 0.7233454), wk = 0.0250000 k( 7) = ( 0.0000000 0.2503593 -0.3788952), wk = 0.0250000 k( 8) = ( 0.0000000 0.2503593 -0.1033351), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5007186 -0.3444502), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5007186 -0.0688900), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5007186 0.2066701), wk = 0.0250000 k( 12) = ( 0.2500000 0.0134080 0.1722251), wk = 0.0250000 k( 13) = ( 0.2500000 0.0134080 0.4477852), wk = 0.0250000 k( 14) = ( 0.2500000 0.0134080 0.7233454), wk = 0.0250000 k( 15) = ( 0.2500000 0.0134080 -0.3788952), wk = 0.0250000 k( 16) = ( 0.2500000 0.0134080 -0.1033351), wk = 0.0250000 k( 17) = ( 0.2500000 0.2637673 0.3444502), wk = 0.0250000 k( 18) = ( 0.2500000 0.2637673 0.6200103), wk = 0.0250000 k( 19) = ( 0.2500000 0.2637673 0.8955704), wk = 0.0250000 k( 20) = ( 0.2500000 0.2637673 -0.2066701), wk = 0.0250000 k( 21) = ( 0.2500000 0.2637673 0.0688900), wk = 0.0250000 k( 22) = ( 0.2500000 -0.4873106 -0.1722251), wk = 0.0250000 k( 23) = ( 0.2500000 -0.4873106 0.1033351), wk = 0.0250000 k( 24) = ( 0.2500000 -0.4873106 0.3788952), wk = 0.0250000 k( 25) = ( 0.2500000 -0.4873106 -0.7233454), wk = 0.0250000 k( 26) = ( 0.2500000 -0.4873106 -0.4477852), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2369513 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2369513 0.2755601), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2369513 0.5511203), wk = 0.0500000 k( 30) = ( -0.5000000 -0.0268160 -0.3444502), wk = 0.0125000 k( 31) = ( -0.5000000 -0.0268160 -0.0688900), wk = 0.0250000 k( 32) = ( -0.5000000 -0.0268160 0.2066701), wk = 0.0250000 k( 33) = ( -0.5000000 0.2235433 -0.1722251), wk = 0.0250000 k( 34) = ( -0.5000000 0.2235433 0.1033351), wk = 0.0250000 k( 35) = ( -0.5000000 0.2235433 0.3788952), wk = 0.0250000 k( 36) = ( -0.5000000 0.2235433 -0.7233454), wk = 0.0250000 k( 37) = ( -0.5000000 0.2235433 -0.4477852), wk = 0.0250000 k( 38) = ( -0.5000000 -0.5275345 -0.6889003), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5275345 -0.4133402), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5275345 -0.1377801), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 30) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 31) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 38) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 1012715 G-vectors FFT dimensions: ( 144, 144, 144) Smooth grid: 229807 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.73 Mb ( 812, 140) NL pseudopotentials 1.98 Mb ( 406, 320) Each V/rho on FFT grid 0.63 Mb ( 41472) Each G-vector array 0.11 Mb ( 14066) G-vector shells 0.05 Mb ( 6594) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.94 Mb ( 812, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.37 Mb ( 320, 2, 140) Arrays for rho mixing 5.06 Mb ( 41472, 8) Initial potential from superposition of free atoms starting charge 115.99961, renormalised to 116.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 28.7 secs per-process dynamical memory: 157.0 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 103.7 secs total energy = -613.68207461 Ry Harris-Foulkes estimate = -615.51247223 Ry estimated scf accuracy < 2.75259215 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 5.8 total cpu time spent up to now is 197.2 secs total energy = -610.93559206 Ry Harris-Foulkes estimate = -617.03542814 Ry estimated scf accuracy < 26.90312847 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 5.4 total cpu time spent up to now is 265.7 secs total energy = -614.19904341 Ry Harris-Foulkes estimate = -615.85710680 Ry estimated scf accuracy < 7.11836800 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 3.1 total cpu time spent up to now is 330.4 secs total energy = -614.78235901 Ry Harris-Foulkes estimate = -614.83780438 Ry estimated scf accuracy < 0.40230255 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 7.5 total cpu time spent up to now is 421.8 secs total energy = -614.75074982 Ry Harris-Foulkes estimate = -615.03684499 Ry estimated scf accuracy < 5.82474980 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 1.1 total cpu time spent up to now is 476.8 secs total energy = -614.84631729 Ry Harris-Foulkes estimate = -614.91741696 Ry estimated scf accuracy < 1.11049558 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 1.5 total cpu time spent up to now is 532.6 secs total energy = -614.78061282 Ry Harris-Foulkes estimate = -615.08776511 Ry estimated scf accuracy < 6.97497660 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 1.0 total cpu time spent up to now is 588.5 secs total energy = -614.89191098 Ry Harris-Foulkes estimate = -614.90233361 Ry estimated scf accuracy < 0.19725898 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 1.4 total cpu time spent up to now is 644.0 secs total energy = -614.89360374 Ry Harris-Foulkes estimate = -614.89619683 Ry estimated scf accuracy < 0.03391009 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.92E-05, avg # of iterations = 6.2 total cpu time spent up to now is 710.6 secs total energy = -614.89444148 Ry Harris-Foulkes estimate = -614.89546146 Ry estimated scf accuracy < 0.00673722 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 7.5 total cpu time spent up to now is 805.9 secs total energy = -614.89569446 Ry Harris-Foulkes estimate = -614.89632613 Ry estimated scf accuracy < 0.00301136 Ry iteration # 12 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.4 total cpu time spent up to now is 862.0 secs total energy = -614.89561521 Ry Harris-Foulkes estimate = -614.89590934 Ry estimated scf accuracy < 0.00088690 Ry iteration # 13 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-07, avg # of iterations = 5.2 total cpu time spent up to now is 940.2 secs total energy = -614.89577370 Ry Harris-Foulkes estimate = -614.89583249 Ry estimated scf accuracy < 0.00034886 Ry iteration # 14 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 2.3 total cpu time spent up to now is 1000.3 secs total energy = -614.89580017 Ry Harris-Foulkes estimate = -614.89582279 Ry estimated scf accuracy < 0.00026462 Ry iteration # 15 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1055.5 secs total energy = -614.89580416 Ry Harris-Foulkes estimate = -614.89581819 Ry estimated scf accuracy < 0.00021633 Ry iteration # 16 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1110.3 secs total energy = -614.89581355 Ry Harris-Foulkes estimate = -614.89581668 Ry estimated scf accuracy < 0.00010667 Ry iteration # 17 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-08, avg # of iterations = 1.4 total cpu time spent up to now is 1166.6 secs total energy = -614.89581644 Ry Harris-Foulkes estimate = -614.89581693 Ry estimated scf accuracy < 0.00000254 Ry iteration # 18 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 4.9 total cpu time spent up to now is 1280.0 secs total energy = -614.89581948 Ry Harris-Foulkes estimate = -614.89582156 Ry estimated scf accuracy < 0.00006556 Ry iteration # 19 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1336.2 secs total energy = -614.89582032 Ry Harris-Foulkes estimate = -614.89582076 Ry estimated scf accuracy < 0.00000756 Ry iteration # 20 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1391.0 secs total energy = -614.89582025 Ry Harris-Foulkes estimate = -614.89582045 Ry estimated scf accuracy < 0.00000056 Ry iteration # 21 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-10, avg # of iterations = 4.4 total cpu time spent up to now is 1463.4 secs total energy = -614.89582033 Ry Harris-Foulkes estimate = -614.89582036 Ry estimated scf accuracy < 0.00000015 Ry iteration # 22 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 4.8 total cpu time spent up to now is 1546.6 secs total energy = -614.89582037 Ry Harris-Foulkes estimate = -614.89582041 Ry estimated scf accuracy < 0.00000036 Ry iteration # 23 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1600.6 secs total energy = -614.89582038 Ry Harris-Foulkes estimate = -614.89582038 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1684.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28785 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1249 -28.1249 -28.1173 -28.1173 -23.3400 -23.3400 -23.3181 -23.3181 -23.3173 -23.3173 -23.2952 -23.2952 -19.0428 -19.0428 -18.9720 -18.9720 -16.9654 -16.9654 -16.8653 -16.8653 -16.5100 -16.5100 -16.4351 -16.4351 -16.4097 -16.4097 -16.4088 -16.4088 -16.3675 -16.3675 -16.3666 -16.3666 -9.9320 -9.9320 -9.6971 -9.6971 -9.6820 -9.6820 -9.4889 -9.4889 -8.3112 -8.3112 -8.2599 -8.2599 -7.7981 -7.7981 -7.7902 -7.7902 -7.2492 -7.2492 -7.2422 -7.2422 -5.0835 -5.0835 -5.0832 -5.0832 -5.0332 -5.0332 -5.0045 -5.0045 -5.0009 -5.0009 -4.2716 -4.2716 -3.2638 -3.2638 -3.2539 -3.2539 -3.2253 -3.2253 -3.2190 -3.2190 -3.2088 -3.2088 -3.1707 -3.1707 -3.0946 -3.0946 -2.8186 -2.8186 -2.5365 -2.5365 -2.4990 -2.4990 -2.2219 -2.2219 -2.0897 -2.0897 -2.0245 -2.0245 -2.0157 -2.0157 -1.9900 -1.9900 -1.9894 -1.9894 -1.7620 -1.7620 -1.6605 -1.6605 -1.3698 -1.3698 -1.3559 -1.3559 -1.2454 -1.2454 -1.2340 -1.2340 -1.2163 -1.2163 -1.1878 -1.1878 -1.0536 -1.0536 -1.0244 -1.0244 -0.9614 -0.9614 -0.9462 -0.9462 -0.9234 -0.9234 -0.9066 -0.9066 -0.3200 -0.3200 -0.1910 -0.1910 2.3959 2.3959 3.3588 3.3588 3.7744 3.7744 3.8357 3.8357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2964 0.2964 0.0467 0.0467 0.0005 0.0005 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 0.0000 0.2756 ( 28707 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1236 -28.1236 -28.1186 -28.1186 -23.3369 -23.3369 -23.3220 -23.3220 -23.3133 -23.3133 -23.2985 -23.2985 -19.0307 -19.0307 -18.9843 -18.9843 -16.9573 -16.9573 -16.8714 -16.8714 -16.5098 -16.5098 -16.4375 -16.4375 -16.4185 -16.4185 -16.4090 -16.4090 -16.3669 -16.3669 -16.3577 -16.3577 -9.8665 -9.8665 -9.6971 -9.6971 -9.6816 -9.6816 -9.5816 -9.5816 -8.3039 -8.3039 -8.2687 -8.2687 -7.7972 -7.7972 -7.6008 -7.6008 -7.4418 -7.4418 -7.2444 -7.2444 -5.0901 -5.0901 -5.0650 -5.0650 -5.0296 -5.0296 -5.0058 -5.0058 -4.8856 -4.8856 -4.3950 -4.3950 -3.4665 -3.4665 -3.4074 -3.4074 -3.1785 -3.1785 -3.1607 -3.1607 -3.0658 -3.0658 -3.0373 -3.0373 -2.9449 -2.9449 -2.6406 -2.6406 -2.5890 -2.5890 -2.5502 -2.5502 -2.2920 -2.2920 -2.1485 -2.1485 -2.1358 -2.1358 -2.1228 -2.1228 -1.9906 -1.9906 -1.9850 -1.9850 -1.7225 -1.7225 -1.6419 -1.6419 -1.4310 -1.4310 -1.3912 -1.3912 -1.2224 -1.2224 -1.1739 -1.1739 -1.1607 -1.1607 -1.1115 -1.1115 -1.0312 -1.0312 -1.0256 -1.0256 -1.0093 -1.0093 -0.9728 -0.9728 -0.9372 -0.9372 -0.9311 -0.9311 -0.2853 -0.2853 -0.2105 -0.2105 2.5370 2.5370 3.3082 3.3082 3.8000 3.8000 3.8188 3.8188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9991 0.9991 0.9673 0.9673 0.0748 0.0748 0.0508 0.0508 0.0159 0.0159 0.0011 0.0011 0.0001 0.0001 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 k = 0.0000 0.0000 0.5511 ( 28704 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1216 -28.1216 -28.1207 -28.1207 -23.3342 -23.3342 -23.3321 -23.3321 -23.3032 -23.3032 -23.3013 -23.3013 -19.0113 -19.0113 -19.0042 -19.0042 -16.9437 -16.9437 -16.8809 -16.8809 -16.5090 -16.5090 -16.4401 -16.4401 -16.4337 -16.4337 -16.4095 -16.4095 -16.3674 -16.3674 -16.3434 -16.3434 -9.7435 -9.7435 -9.7054 -9.7054 -9.6971 -9.6971 -9.6809 -9.6809 -8.2916 -8.2916 -8.2827 -8.2827 -7.8030 -7.8030 -7.7449 -7.7449 -7.2941 -7.2941 -7.2423 -7.2423 -5.1019 -5.1019 -5.0662 -5.0662 -5.0349 -5.0349 -5.0069 -5.0069 -4.6790 -4.6790 -4.6051 -4.6051 -3.6395 -3.6395 -3.5369 -3.5369 -3.0680 -3.0680 -3.0271 -3.0271 -2.9120 -2.9120 -2.8180 -2.8180 -2.7754 -2.7754 -2.6659 -2.6659 -2.6261 -2.6261 -2.4922 -2.4922 -2.3671 -2.3671 -2.3335 -2.3335 -2.3311 -2.3311 -2.2034 -2.2034 -2.0171 -2.0171 -1.9851 -1.9851 -1.6572 -1.6572 -1.5825 -1.5825 -1.5707 -1.5707 -1.4698 -1.4698 -1.1959 -1.1959 -1.1702 -1.1702 -1.1074 -1.1074 -1.0608 -1.0608 -1.0366 -1.0366 -1.0152 -1.0152 -1.0082 -1.0082 -0.9739 -0.9739 -0.9635 -0.9635 -0.8924 -0.8924 -0.2405 -0.2405 -0.2320 -0.2320 2.7821 2.7821 3.2277 3.2277 3.7917 3.7917 3.8418 3.8419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9565 0.9565 0.4163 0.4163 0.1076 0.1076 0.0244 0.0244 0.0147 0.0147 0.0012 0.0012 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 = 0.0000 0.2504 0.1722 ( 28717 PWs) bands (ev): 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-0.9739 -0.9739 -0.9723 -0.9723 -0.9488 -0.9488 -0.9325 -0.9325 -0.2844 -0.2844 -0.2079 -0.2079 2.5855 2.5855 3.2435 3.2435 3.7749 3.7749 3.8396 3.8396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9996 0.9996 0.8554 0.8554 0.6587 0.6587 0.1105 0.1105 0.0012 0.0012 0.0011 0.0011 0.0002 0.0002 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 k = 0.0000 0.2504 0.4478 ( 28722 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1216 -28.1216 -28.1206 -28.1206 -23.3321 -23.3321 -23.3293 -23.3293 -23.3060 -23.3060 -23.3034 -23.3034 -19.0122 -19.0122 -19.0031 -19.0031 -16.9371 -16.9371 -16.8903 -16.8903 -16.4986 -16.4986 -16.4499 -16.4499 -16.4270 -16.4270 -16.4162 -16.4162 -16.3593 -16.3593 -16.3495 -16.3495 -9.7576 -9.7576 -9.7039 -9.7039 -9.6948 -9.6948 -9.6832 -9.6832 -8.2912 -8.2912 -8.2830 -8.2830 -7.7209 -7.7209 -7.6495 -7.6495 -7.3924 -7.3924 -7.3238 -7.3238 -5.0843 -5.0843 -5.0609 -5.0609 -5.0412 -5.0412 -5.0204 -5.0204 -4.6843 -4.6843 -4.5932 -4.5932 -3.5447 -3.5447 -3.4885 -3.4885 -3.1564 -3.1564 -3.1246 -3.1246 -2.9000 -2.9000 -2.8905 -2.8905 -2.8206 -2.8206 -2.7335 -2.7335 -2.5311 -2.5311 -2.4576 -2.4576 -2.4304 -2.4304 -2.3227 -2.3227 -2.2574 -2.2574 -2.1561 -2.1561 -1.9972 -1.9972 -1.9889 -1.9889 -1.6657 -1.6657 -1.6243 -1.6243 -1.4941 -1.4941 -1.4231 -1.4231 -1.1829 -1.1829 -1.1559 -1.1559 -1.1089 -1.1089 -1.1006 -1.1006 -1.0455 -1.0455 -1.0238 -1.0238 -1.0016 -1.0016 -0.9891 -0.9891 -0.9538 -0.9538 -0.9210 -0.9210 -0.2427 -0.2427 -0.2320 -0.2320 2.7910 2.7910 3.1543 3.1543 3.8024 3.8025 3.8260 3.8260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9987 0.9987 0.9608 0.9608 0.9302 0.9302 0.1886 0.1886 0.0448 0.0448 0.0091 0.0091 0.0037 0.0037 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 k = 0.0000 0.2504 0.7233 ( 28720 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1216 -28.1216 -28.1207 -28.1207 -23.3343 -23.3343 -23.3310 -23.3310 -23.3045 -23.3045 -23.3010 -23.3010 -19.0126 -19.0126 -19.0028 -19.0028 -16.9308 -16.9308 -16.8950 -16.8950 -16.4978 -16.4978 -16.4507 -16.4507 -16.4333 -16.4333 -16.4164 -16.4164 -16.3594 -16.3594 -16.3442 -16.3442 -9.7565 -9.7565 -9.6952 -9.6952 -9.6935 -9.6935 -9.6826 -9.6826 -8.2899 -8.2899 -8.2845 -8.2845 -7.7942 -7.7942 -7.7224 -7.7224 -7.3228 -7.3228 -7.2449 -7.2449 -5.0881 -5.0881 -5.0775 -5.0775 -5.0267 -5.0267 -5.0203 -5.0203 -4.7004 -4.7004 -4.5884 -4.5884 -3.6042 -3.6042 -3.5425 -3.5425 -3.0772 -3.0772 -3.0589 -3.0589 -2.8919 -2.8919 -2.8264 -2.8264 -2.7581 -2.7581 -2.6742 -2.6742 -2.6022 -2.6022 -2.5244 -2.5244 -2.3712 -2.3712 -2.3289 -2.3289 -2.3185 -2.3185 -2.2115 -2.2115 -2.0461 -2.0461 -2.0021 -2.0021 -1.6494 -1.6494 -1.6298 -1.6298 -1.4916 -1.4916 -1.4559 -1.4559 -1.1765 -1.1765 -1.1529 -1.1529 -1.1326 -1.1326 -1.0745 -1.0745 -1.0409 -1.0409 -1.0237 -1.0237 -0.9939 -0.9939 -0.9894 -0.9894 -0.9522 -0.9522 -0.9014 -0.9014 -0.2423 -0.2423 -0.2234 -0.2234 2.8926 2.8926 3.1143 3.1143 3.7857 3.7857 3.8537 3.8537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9984 0.9984 0.9929 0.9929 0.6614 0.6614 0.1415 0.1415 0.0445 0.0445 0.0052 0.0052 0.0037 0.0037 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 k = 0.0000 0.2504-0.3789 ( 28711 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1222 -28.1222 -28.1200 -28.1200 -23.3330 -23.3330 -23.3267 -23.3267 -23.3086 -23.3086 -23.3025 -23.3025 -19.0174 -19.0174 -18.9978 -18.9978 -16.9406 -16.9406 -16.8877 -16.8877 -16.4989 -16.4989 -16.4494 -16.4494 -16.4239 -16.4239 -16.4161 -16.4161 -16.3592 -16.3592 -16.3523 -16.3523 -9.7905 -9.7905 -9.6948 -9.6948 -9.6835 -9.6835 -9.6723 -9.6723 -8.2948 -8.2948 -8.2790 -8.2790 -7.7198 -7.7198 -7.5696 -7.5696 -7.4731 -7.4731 -7.3242 -7.3242 -5.0827 -5.0827 -5.0537 -5.0537 -5.0472 -5.0472 -5.0195 -5.0195 -4.7395 -4.7395 -4.5360 -4.5360 -3.5080 -3.5080 -3.4576 -3.4576 -3.1917 -3.1917 -3.1576 -3.1576 -2.9382 -2.9382 -2.9063 -2.9063 -2.8651 -2.8651 -2.7166 -2.7166 -2.5272 -2.5272 -2.4840 -2.4840 -2.4083 -2.4083 -2.2860 -2.2860 -2.2454 -2.2454 -2.1276 -2.1276 -1.9820 -1.9820 -1.9754 -1.9754 -1.6845 -1.6845 -1.6222 -1.6222 -1.4801 -1.4801 -1.4132 -1.4132 -1.1849 -1.1849 -1.1657 -1.1657 -1.1280 -1.1280 -1.0795 -1.0795 -1.0474 -1.0474 -1.0326 -1.0326 -0.9994 -0.9994 -0.9920 -0.9920 -0.9489 -0.9489 -0.9302 -0.9302 -0.2534 -0.2534 -0.2261 -0.2261 2.7367 2.7367 3.1769 3.1769 3.8118 3.8118 3.8122 3.8122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9994 0.9994 0.9900 0.9900 0.7386 0.7386 0.2101 0.2101 0.0823 0.0823 0.0078 0.0078 0.0045 0.0045 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 k = 0.0000 0.2504-0.1033 ( 28714 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1241 -28.1241 -28.1181 -28.1181 -23.3378 -23.3378 -23.3196 -23.3196 -23.3158 -23.3158 -23.2974 -23.2974 -19.0358 -19.0358 -18.9791 -18.9791 -16.9525 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.9993 0.9993 0.9668 0.9668 0.7956 0.7956 0.0989 0.0989 0.0010 0.0010 0.0005 0.0005 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 k = 0.0000-0.5007-0.3445 ( 28722 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1211 -28.1211 -28.1211 -28.1211 -23.3287 -23.3287 -23.3287 -23.3287 -23.3067 -23.3067 -23.3067 -23.3067 -19.0076 -19.0076 -19.0076 -19.0076 -16.9149 -16.9149 -16.9148 -16.9148 -16.4740 -16.4740 -16.4739 -16.4739 -16.4222 -16.4222 -16.4213 -16.4213 -16.3539 -16.3539 -16.3530 -16.3530 -9.7354 -9.7354 -9.7354 -9.7354 -9.6891 -9.6891 -9.6891 -9.6891 -8.2871 -8.2871 -8.2871 -8.2871 -7.5529 -7.5529 -7.5529 -7.5529 -7.4912 -7.4912 -7.4912 -7.4912 -5.0571 -5.0571 -5.0569 -5.0569 -5.0461 -5.0461 -5.0460 -5.0460 -4.6369 -4.6369 -4.6369 -4.6369 -3.4317 -3.4317 -3.4308 -3.4308 -3.2445 -3.2445 -3.2442 -3.2442 -2.8820 -2.8820 -2.8813 -2.8813 -2.8235 -2.8235 -2.8235 -2.8235 -2.4747 -2.4747 -2.4738 -2.4738 -2.3719 -2.3719 -2.3715 -2.3715 -2.2146 -2.2146 -2.2136 -2.2136 -1.9496 -1.9496 -1.9493 -1.9493 -1.6649 -1.6649 -1.6649 -1.6649 -1.4321 -1.4321 -1.4313 -1.4313 -1.1552 -1.1552 -1.1541 -1.1541 -1.1131 -1.1131 -1.1127 -1.1127 -1.0346 -1.0346 -1.0346 -1.0346 -1.0044 -1.0044 -1.0043 -1.0043 -0.9483 -0.9483 -0.9483 -0.9483 -0.2371 -0.2371 -0.2371 -0.2371 2.9549 2.9549 2.9550 2.9550 3.8103 3.8103 3.8103 3.8103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9985 0.9985 0.9709 0.9709 0.9701 0.9701 0.0942 0.0942 0.0942 0.0942 0.0111 0.0111 0.0111 0.0111 0.0002 0.0002 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 k = 0.0000-0.5007-0.0689 ( 28733 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1229 -28.1229 -28.1194 -28.1194 -23.3355 -23.3355 -23.3247 -23.3247 -23.3109 -23.3109 -23.2998 -23.2998 -19.0245 -19.0245 -18.9907 -18.9907 -16.9245 -16.9245 -16.9049 -16.9049 -16.4750 -16.4750 -16.4721 -16.4721 -16.4252 -16.4252 -16.4213 -16.4213 -16.3530 -16.3530 -16.3522 -16.3522 -9.8290 -9.8290 -9.6902 -9.6902 -9.6880 -9.6880 -9.6239 -9.6239 -8.2999 -8.2999 -8.2739 -8.2739 -7.7825 -7.7825 -7.5289 -7.5289 -7.5154 -7.5154 -7.2568 -7.2568 -5.0862 -5.0862 -5.0538 -5.0538 -5.0494 -5.0494 -5.0157 -5.0157 -4.8285 -4.8285 -4.4600 -4.4600 -3.4912 -3.4912 -3.4743 -3.4743 -3.1860 -3.1860 -3.1237 -3.1237 -2.9332 -2.9332 -2.9122 -2.9122 -2.8921 -2.8921 -2.6998 -2.6998 -2.5760 -2.5760 -2.4525 -2.4525 -2.3957 -2.3957 -2.3538 -2.3538 -2.2079 -2.2079 -2.1393 -2.1393 -2.0025 -2.0025 -1.9604 -1.9604 -1.7069 -1.7069 -1.6149 -1.6149 -1.4361 -1.4361 -1.4305 -1.4305 -1.1766 -1.1766 -1.1471 -1.1471 -1.1254 -1.1254 -1.0935 -1.0935 -1.0433 -1.0433 -1.0369 -1.0369 -1.0063 -1.0063 -0.9983 -0.9983 -0.9507 -0.9507 -0.9238 -0.9238 -0.2549 -0.2549 -0.2186 -0.2186 2.8507 2.8507 3.0639 3.0639 3.7677 3.7677 3.8573 3.8573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9975 0.9975 0.9880 0.9880 0.8873 0.8873 0.1647 0.1647 0.1099 0.1099 0.0128 0.0128 0.0071 0.0071 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 k = 0.0000-0.5007 0.2067 ( 28726 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1222 -28.1222 -28.1200 -28.1200 -23.3326 -23.3326 -23.3259 -23.3259 -23.3096 -23.3096 -23.3027 -23.3027 -19.0180 -19.0180 -18.9972 -18.9972 -16.9208 -16.9208 -16.9087 -16.9087 -16.4747 -16.4747 -16.4729 -16.4729 -16.4234 -16.4234 -16.4213 -16.4213 -16.3533 -16.3533 -16.3530 -16.3530 -9.7949 -9.7949 -9.6897 -9.6897 -9.6885 -9.6885 -9.6691 -9.6691 -8.2950 -8.2950 -8.2790 -8.2790 -7.6859 -7.6859 -7.5299 -7.5299 -7.5144 -7.5144 -7.3562 -7.3562 -5.0734 -5.0734 -5.0561 -5.0561 -5.0471 -5.0471 -5.0291 -5.0291 -4.7528 -4.7528 -4.5266 -4.5266 -3.4593 -3.4593 -3.4495 -3.4495 -3.2257 -3.2257 -3.1918 -3.1918 -2.9020 -2.9020 -2.8890 -2.8890 -2.8668 -2.8668 -2.7657 -2.7657 -2.5113 -2.5113 -2.4413 -2.4413 -2.4207 -2.4207 -2.3483 -2.3483 -2.2112 -2.2112 -2.1845 -2.1845 -1.9678 -1.9678 -1.9536 -1.9536 -1.6905 -1.6905 -1.6360 -1.6360 -1.4348 -1.4348 -1.4297 -1.4297 -1.1714 -1.1714 -1.1403 -1.1403 -1.1220 -1.1220 -1.1042 -1.1042 -1.0415 -1.0415 -1.0353 -1.0353 -1.0070 -1.0070 -0.9957 -0.9957 -0.9523 -0.9523 -0.9370 -0.9370 -0.2482 -0.2482 -0.2257 -0.2257 2.8901 2.8901 3.0216 3.0216 3.7837 3.7837 3.8385 3.8385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9960 0.9960 0.9847 0.9847 0.9452 0.9452 0.1471 0.1471 0.0985 0.0985 0.0135 0.0135 0.0059 0.0059 0.0002 0.0002 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 k = 0.2500 0.0134 0.1722 ( 28717 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1238 -28.1238 -28.1184 -28.1184 -23.3367 -23.3367 -23.3206 -23.3206 -23.3148 -23.3148 -23.2986 -23.2986 -19.0326 -19.0326 -18.9824 -18.9824 -16.9505 -16.9505 -16.8798 -16.8798 -16.4994 -16.4994 -16.4471 -16.4471 -16.4168 -16.4168 -16.4158 -16.4158 -16.3599 -16.3599 -16.3590 -16.3590 -9.8771 -9.8771 -9.6944 -9.6944 -9.6843 -9.6843 -9.5698 -9.5698 -8.3051 -8.3051 -8.2675 -8.2675 -7.7293 -7.7293 -7.6954 -7.6954 -7.3446 -7.3446 -7.3139 -7.3139 -5.0797 -5.0797 -5.0757 -5.0757 -5.0211 -5.0211 -5.0152 -5.0152 -4.9098 -4.9098 -4.3765 -4.3765 -3.3858 -3.3858 -3.3734 -3.3734 -3.2530 -3.2530 -3.2280 -3.2280 -3.0533 -3.0533 -3.0044 -3.0044 -2.9544 -2.9544 -2.7169 -2.7169 -2.5716 -2.5716 -2.5021 -2.5021 -2.3064 -2.3064 -2.2276 -2.2276 -2.1473 -2.1473 -2.0777 -2.0777 -1.9654 -1.9654 -1.9396 -1.9396 -1.7365 -1.7365 -1.6357 -1.6357 -1.4255 -1.4255 -1.3969 -1.3969 -1.1964 -1.1964 -1.1795 -1.1795 -1.1716 -1.1716 -1.0896 -1.0896 -1.0743 -1.0743 -1.0370 -1.0370 -0.9739 -0.9739 -0.9723 -0.9723 -0.9488 -0.9488 -0.9325 -0.9325 -0.2844 -0.2844 -0.2079 -0.2079 2.5855 2.5855 3.2435 3.2435 3.7749 3.7749 3.8396 3.8396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9996 0.9996 0.8554 0.8554 0.6587 0.6587 0.1105 0.1105 0.0012 0.0012 0.0011 0.0011 0.0002 0.0002 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 k = 0.2500 0.0134 0.4478 ( 28722 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1216 -28.1216 -28.1206 -28.1206 -23.3321 -23.3321 -23.3293 -23.3293 -23.3060 -23.3060 -23.3034 -23.3034 -19.0122 -19.0122 -19.0031 -19.0031 -16.9371 -16.9371 -16.8903 -16.8903 -16.4986 -16.4986 -16.4499 -16.4499 -16.4270 -16.4270 -16.4162 -16.4162 -16.3593 -16.3593 -16.3495 -16.3495 -9.7576 -9.7576 -9.7039 -9.7039 -9.6948 -9.6948 -9.6832 -9.6832 -8.2912 -8.2912 -8.2830 -8.2830 -7.7209 -7.7209 -7.6495 -7.6495 -7.3924 -7.3924 -7.3238 -7.3238 -5.0843 -5.0843 -5.0609 -5.0609 -5.0412 -5.0412 -5.0204 -5.0204 -4.6843 -4.6843 -4.5932 -4.5932 -3.5447 -3.5447 -3.4885 -3.4885 -3.1564 -3.1564 -3.1246 -3.1246 -2.9000 -2.9000 -2.8905 -2.8905 -2.8206 -2.8206 -2.7335 -2.7335 -2.5311 -2.5311 -2.4576 -2.4576 -2.4304 -2.4304 -2.3227 -2.3227 -2.2574 -2.2574 -2.1561 -2.1561 -1.9972 -1.9972 -1.9889 -1.9889 -1.6657 -1.6657 -1.6243 -1.6243 -1.4941 -1.4941 -1.4231 -1.4231 -1.1829 -1.1829 -1.1559 -1.1559 -1.1089 -1.1089 -1.1006 -1.1006 -1.0455 -1.0455 -1.0238 -1.0238 -1.0016 -1.0016 -0.9891 -0.9891 -0.9538 -0.9538 -0.9210 -0.9210 -0.2427 -0.2427 -0.2320 -0.2320 2.7910 2.7910 3.1543 3.1543 3.8024 3.8024 3.8259 3.8259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9987 0.9987 0.9608 0.9608 0.9302 0.9302 0.1886 0.1886 0.0448 0.0448 0.0091 0.0091 0.0037 0.0037 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 k = 0.2500 0.0134 0.7233 ( 28720 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1216 -28.1216 -28.1207 -28.1207 -23.3343 -23.3343 -23.3310 -23.3310 -23.3045 -23.3045 -23.3010 -23.3010 -19.0126 -19.0126 -19.0028 -19.0028 -16.9308 -16.9308 -16.8950 -16.8950 -16.4978 -16.4978 -16.4507 -16.4507 -16.4333 -16.4333 -16.4164 -16.4164 -16.3594 -16.3594 -16.3442 -16.3442 -9.7565 -9.7565 -9.6952 -9.6952 -9.6935 -9.6935 -9.6826 -9.6826 -8.2899 -8.2899 -8.2845 -8.2845 -7.7942 -7.7942 -7.7224 -7.7224 -7.3228 -7.3228 -7.2449 -7.2449 -5.0881 -5.0881 -5.0775 -5.0775 -5.0267 -5.0267 -5.0203 -5.0203 -4.7004 -4.7004 -4.5884 -4.5884 -3.6042 -3.6042 -3.5425 -3.5425 -3.0772 -3.0772 -3.0589 -3.0589 -2.8919 -2.8919 -2.8264 -2.8264 -2.7581 -2.7581 -2.6742 -2.6742 -2.6022 -2.6022 -2.5244 -2.5244 -2.3712 -2.3712 -2.3289 -2.3289 -2.3185 -2.3185 -2.2115 -2.2115 -2.0461 -2.0461 -2.0021 -2.0021 -1.6494 -1.6494 -1.6298 -1.6298 -1.4916 -1.4916 -1.4559 -1.4559 -1.1765 -1.1765 -1.1529 -1.1529 -1.1326 -1.1326 -1.0745 -1.0745 -1.0409 -1.0409 -1.0237 -1.0237 -0.9939 -0.9939 -0.9894 -0.9894 -0.9522 -0.9522 -0.9014 -0.9014 -0.2423 -0.2423 -0.2234 -0.2234 2.8926 2.8926 3.1143 3.1143 3.7857 3.7857 3.8537 3.8537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9984 0.9984 0.9929 0.9929 0.6614 0.6614 0.1415 0.1415 0.0445 0.0445 0.0052 0.0052 0.0037 0.0037 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 k = 0.2500 0.0134-0.3789 ( 28711 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1222 -28.1222 -28.1200 -28.1200 -23.3330 -23.3330 -23.3267 -23.3267 -23.3086 -23.3086 -23.3025 -23.3025 -19.0174 -19.0174 -18.9978 -18.9978 -16.9406 -16.9406 -16.8877 -16.8877 -16.4989 -16.4989 -16.4494 -16.4494 -16.4239 -16.4239 -16.4161 -16.4161 -16.3592 -16.3592 -16.3523 -16.3523 -9.7905 -9.7905 -9.6948 -9.6948 -9.6835 -9.6835 -9.6723 -9.6723 -8.2948 -8.2948 -8.2790 -8.2790 -7.7198 -7.7198 -7.5696 -7.5696 -7.4731 -7.4731 -7.3242 -7.3242 -5.0827 -5.0827 -5.0537 -5.0537 -5.0472 -5.0472 -5.0195 -5.0195 -4.7395 -4.7395 -4.5360 -4.5360 -3.5080 -3.5080 -3.4576 -3.4576 -3.1917 -3.1917 -3.1576 -3.1576 -2.9382 -2.9382 -2.9063 -2.9063 -2.8651 -2.8651 -2.7166 -2.7166 -2.5272 -2.5272 -2.4840 -2.4840 -2.4083 -2.4083 -2.2860 -2.2860 -2.2454 -2.2454 -2.1276 -2.1276 -1.9820 -1.9820 -1.9754 -1.9754 -1.6845 -1.6845 -1.6222 -1.6222 -1.4801 -1.4801 -1.4132 -1.4132 -1.1849 -1.1849 -1.1657 -1.1657 -1.1280 -1.1280 -1.0795 -1.0795 -1.0474 -1.0474 -1.0326 -1.0326 -0.9994 -0.9994 -0.9920 -0.9920 -0.9489 -0.9489 -0.9302 -0.9302 -0.2534 -0.2534 -0.2261 -0.2261 2.7367 2.7367 3.1769 3.1769 3.8118 3.8118 3.8122 3.8122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9994 0.9994 0.9900 0.9900 0.7386 0.7386 0.2101 0.2101 0.0823 0.0823 0.0078 0.0078 0.0045 0.0045 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 k = 0.2500 0.0134-0.1033 ( 28714 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1241 -28.1241 -28.1181 -28.1181 -23.3378 -23.3378 -23.3196 -23.3196 -23.3158 -23.3158 -23.2974 -23.2974 -19.0358 -19.0358 -18.9791 -18.9791 -16.9525 -16.9525 -16.8781 -16.8781 -16.4995 -16.4995 -16.4465 -16.4465 -16.4158 -16.4158 -16.4157 -16.4157 -16.3613 -16.3613 -16.3589 -16.3589 -9.8941 -9.8941 -9.6943 -9.6943 -9.6844 -9.6844 -9.5453 -9.5453 -8.3073 -8.3073 -8.2650 -8.2650 -7.7661 -7.7661 -7.7090 -7.7090 -7.3320 -7.3320 -7.2746 -7.2746 -5.0835 -5.0835 -5.0765 -5.0765 -5.0187 -5.0187 -5.0108 -5.0108 -4.9483 -4.9483 -4.3433 -4.3433 -3.3739 -3.3739 -3.3564 -3.3564 -3.2372 -3.2372 -3.2268 -3.2268 -3.0867 -3.0867 -3.0345 -3.0345 -2.9769 -2.9769 -2.7387 -2.7387 -2.5657 -2.5657 -2.5003 -2.5003 -2.2858 -2.2858 -2.2135 -2.2135 -2.1189 -2.1189 -2.0746 -2.0746 -1.9622 -1.9622 -1.9410 -1.9410 -1.7471 -1.7471 -1.6400 -1.6400 -1.4136 -1.4136 -1.3967 -1.3967 -1.1993 -1.1993 -1.1844 -1.1844 -1.1643 -1.1643 -1.1113 -1.1113 -1.0839 -1.0839 -1.0353 -1.0353 -0.9709 -0.9709 -0.9619 -0.9619 -0.9490 -0.9490 -0.9268 -0.9268 -0.2910 -0.2910 -0.2039 -0.2039 2.5542 2.5542 3.2579 3.2579 3.7673 3.7673 3.8455 3.8455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9993 0.9993 0.9668 0.9668 0.7956 0.7956 0.0988 0.0988 0.0010 0.0010 0.0005 0.0005 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 k = 0.2500 0.2638 0.3445 ( 28734 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1230 -28.1230 -28.1193 -28.1193 -23.3360 -23.3360 -23.3244 -23.3244 -23.3109 -23.3109 -23.2995 -23.2995 -19.0254 -19.0254 -18.9899 -18.9899 -16.9249 -16.9249 -16.9044 -16.9044 -16.4751 -16.4751 -16.4719 -16.4719 -16.4246 -16.4246 -16.4222 -16.4222 -16.3539 -16.3539 -16.3511 -16.3511 -9.8334 -9.8334 -9.6902 -9.6902 -9.6880 -9.6880 -9.6175 -9.6175 -8.3005 -8.3005 -8.2732 -8.2732 -7.7959 -7.7959 -7.5288 -7.5288 -7.5153 -7.5153 -7.2432 -7.2432 -5.0882 -5.0882 -5.0529 -5.0529 -5.0499 -5.0499 -5.0140 -5.0140 -4.8390 -4.8390 -4.4511 -4.4511 -3.4958 -3.4958 -3.4782 -3.4782 -3.1789 -3.1789 -3.1113 -3.1113 -2.9396 -2.9396 -2.9181 -2.9181 -2.8950 -2.8950 -2.6822 -2.6822 -2.5948 -2.5948 -2.4548 -2.4548 -2.3893 -2.3893 -2.3547 -2.3547 -2.2075 -2.2075 -2.1311 -2.1311 -2.0097 -2.0097 -1.9617 -1.9617 -1.7092 -1.7092 -1.6118 -1.6118 -1.4364 -1.4364 -1.4306 -1.4306 -1.1769 -1.1769 -1.1488 -1.1488 -1.1268 -1.1268 -1.0909 -1.0909 -1.0435 -1.0435 -1.0367 -1.0367 -1.0059 -1.0059 -1.0002 -1.0002 -0.9501 -0.9501 -0.9214 -0.9214 -0.2558 -0.2558 -0.2176 -0.2176 2.8454 2.8454 3.0697 3.0697 3.7656 3.7656 3.8599 3.8599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9978 0.9978 0.9892 0.9892 0.8671 0.8671 0.1671 0.1671 0.1082 0.1082 0.0124 0.0124 0.0082 0.0082 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 k = 0.2500 0.2638 0.6200 ( 28725 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1212 -28.1212 -28.1210 -28.1210 -23.3341 -23.3341 -23.3334 -23.3334 -23.3019 -23.3019 -23.3015 -23.3015 -19.0086 -19.0086 -19.0069 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9997 0.9997 0.9526 0.9526 0.9297 0.9297 0.0567 0.0567 0.0430 0.0430 0.0076 0.0076 0.0063 0.0063 0.0001 0.0001 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 k = 0.2500 0.2638 0.8956 ( 28719 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1219 -28.1219 -28.1203 -28.1203 -23.3347 -23.3347 -23.3298 -23.3298 -23.3055 -23.3055 -23.3009 -23.3009 -19.0150 -19.0150 -19.0004 -19.0004 -16.9186 -16.9186 -16.9102 -16.9102 -16.4737 -16.4737 -16.4722 -16.4722 -16.4248 -16.4248 -16.4236 -16.4236 -16.3534 -16.3534 -16.3512 -16.3512 -9.7706 -9.7706 -9.6895 -9.6895 -9.6888 -9.6888 -9.6808 -9.6808 -8.2928 -8.2928 -8.2815 -8.2815 -7.7986 -7.7986 -7.6885 -7.6885 -7.3553 -7.3553 -7.2422 -7.2422 -5.0884 -5.0884 -5.0727 -5.0727 -5.0328 -5.0328 -5.0167 -5.0167 -4.7229 -4.7229 -4.5623 -4.5623 -3.5660 -3.5660 -3.5589 -3.5589 -3.0937 -3.0937 -3.0610 -3.0610 -2.8909 -2.8909 -2.8842 -2.8842 -2.7879 -2.7879 -2.6274 -2.6274 -2.6200 -2.6200 -2.4916 -2.4916 -2.4008 -2.4008 -2.3191 -2.3191 -2.2863 -2.2863 -2.1956 -2.1956 -2.0619 -2.0619 -2.0259 -2.0259 -1.6511 -1.6511 -1.6039 -1.6039 -1.4492 -1.4492 -1.4431 -1.4431 -1.1644 -1.1644 -1.1539 -1.1539 -1.1290 -1.1290 -1.0904 -1.0904 -1.0400 -1.0400 -1.0208 -1.0208 -1.0162 -1.0162 -1.0028 -1.0028 -0.9413 -0.9413 -0.9241 -0.9241 -0.2419 -0.2419 -0.2262 -0.2262 2.9360 2.9360 3.0297 3.0297 3.8007 3.8007 3.8414 3.8414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9985 0.9985 0.9908 0.9908 0.8628 0.8628 0.1340 0.1340 0.0364 0.0364 0.0262 0.0262 0.0099 0.0099 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 = 0.2500 0.2638-0.2067 ( 28714 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1240 -28.1240 -28.1182 -28.1182 -23.3381 -23.3381 -23.3198 -23.3198 -23.3155 -23.3155 -23.2973 -23.2973 -19.0357 -19.0357 -18.9794 -18.9794 -16.9311 -16.9311 -16.8985 -16.8985 -16.4762 -16.4762 -16.4713 -16.4713 -16.4243 -16.4243 -16.4231 -16.4231 -16.3531 -16.3531 -16.3509 -16.3509 -9.8903 -9.8903 -9.6909 -9.6909 -9.6874 -9.6874 -9.5461 -9.5461 -8.3081 -8.3081 -8.2648 -8.2648 -7.7933 -7.7933 -7.6758 -7.6758 -7.3650 -7.3650 -7.2442 -7.2442 -5.0878 -5.0878 -5.0727 -5.0727 -5.0271 -5.0271 -5.0118 -5.0118 -4.9618 -4.9618 -4.3446 -4.3446 -3.4044 -3.4044 -3.3760 -3.3760 -3.2535 -3.2535 -3.1606 -3.1606 -3.0480 -3.0480 -2.9750 -2.9750 -2.9375 -2.9375 -2.7565 -2.7565 -2.5647 -2.5647 -2.4431 -2.4431 -2.3871 -2.3871 -2.3221 -2.3221 -2.1335 -2.1335 -2.0922 -2.0922 -1.9537 -1.9537 -1.9204 -1.9204 -1.7647 -1.7647 -1.6220 -1.6220 -1.4334 -1.4334 -1.4254 -1.4254 -1.2212 -1.2212 -1.1362 -1.1362 -1.1230 -1.1230 -1.1122 -1.1122 -1.0465 -1.0465 -1.0378 -1.0378 -0.9889 -0.9889 -0.9654 -0.9654 -0.9593 -0.9593 -0.9233 -0.9233 -0.2700 -0.2700 -0.2088 -0.2088 2.7579 2.7579 3.1103 3.1103 3.7333 3.7333 3.8787 3.8787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.9857 0.9857 0.9689 0.9689 0.1992 0.1992 0.1161 0.1161 0.0036 0.0036 0.0006 0.0006 0.0004 0.0004 0.0000 0.0000 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 0.2638 0.0689 ( 28728 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1247 -28.1247 -28.1175 -28.1175 -23.3398 -23.3398 -23.3179 -23.3179 -23.3175 -23.3175 -23.2954 -23.2954 -19.0421 -19.0421 -18.9729 -18.9729 -16.9349 -16.9349 -16.8948 -16.8948 -16.4767 -16.4767 -16.4707 -16.4707 -16.4248 -16.4248 -16.4242 -16.4242 -16.3519 -16.3519 -16.3508 -16.3508 -9.9230 -9.9230 -9.6914 -9.6914 -9.6870 -9.6870 -9.4967 -9.4967 -8.3127 -8.3127 -8.2595 -8.2595 -7.7926 -7.7926 -7.7763 -7.7763 -7.2603 -7.2603 -7.2442 -7.2442 -5.0870 -5.0870 -5.0847 -5.0847 -5.0490 -5.0490 -5.0105 -5.0105 -5.0074 -5.0074 -4.2800 -4.2800 -3.3206 -3.3206 -3.2943 -3.2943 -3.2686 -3.2686 -3.1917 -3.1917 -3.1553 -3.1553 -3.0479 -3.0479 -2.9559 -2.9559 -2.7997 -2.7997 -2.5469 -2.5469 -2.4304 -2.4304 -2.4065 -2.4065 -2.2713 -2.2713 -2.0885 -2.0885 -2.0823 -2.0823 -1.9093 -1.9093 -1.9031 -1.9031 -1.8072 -1.8072 -1.6302 -1.6302 -1.4346 -1.4346 -1.4245 -1.4245 -1.2489 -1.2489 -1.1327 -1.1327 -1.1296 -1.1296 -1.1242 -1.1242 -1.0489 -1.0489 -1.0269 -1.0269 -0.9798 -0.9798 -0.9680 -0.9680 -0.9376 -0.9376 -0.9218 -0.9218 -0.2788 -0.2788 -0.2033 -0.2033 2.7050 2.7050 3.1357 3.1357 3.7142 3.7142 3.8904 3.8904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.9911 0.9911 0.9869 0.9869 0.2286 0.2286 0.0557 0.0557 0.0018 0.0018 0.0008 0.0008 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 = 0.2500-0.4873-0.1722 ( 28709 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1212 -28.1212 -28.1210 -28.1210 -23.3317 -23.3317 -23.3314 -23.3314 -23.3038 -23.3038 -23.3038 -23.3038 -19.0078 -19.0078 -19.0076 -19.0076 -16.9342 -16.9342 -16.8925 -16.8925 -16.4982 -16.4982 -16.4504 -16.4504 -16.4290 -16.4290 -16.4172 -16.4172 -16.3603 -16.3603 -16.3461 -16.3461 -9.7294 -9.7294 -9.7281 -9.7281 -9.6950 -9.6950 -9.6829 -9.6829 -8.2880 -8.2880 -8.2863 -8.2863 -7.7242 -7.7242 -7.7152 -7.7152 -7.3232 -7.3232 -7.3231 -7.3231 -5.0856 -5.0856 -5.0692 -5.0692 -5.0340 -5.0340 -5.0207 -5.0207 -4.6432 -4.6432 -4.6384 -4.6384 -3.5746 -3.5746 -3.5137 -3.5137 -3.1220 -3.1220 -3.0948 -3.0948 -2.8927 -2.8927 -2.8561 -2.8561 -2.7746 -2.7746 -2.7471 -2.7471 -2.5361 -2.5361 -2.4912 -2.4912 -2.4017 -2.4017 -2.3459 -2.3459 -2.2701 -2.2701 -2.1848 -2.1848 -2.0182 -2.0182 -1.9956 -1.9956 -1.6493 -1.6493 -1.6319 -1.6319 -1.4991 -1.4991 -1.4352 -1.4352 -1.1826 -1.1826 -1.1457 -1.1457 -1.1236 -1.1236 -1.0900 -1.0900 -1.0423 -1.0423 -1.0231 -1.0231 -1.0008 -1.0008 -0.9847 -0.9847 -0.9567 -0.9567 -0.9119 -0.9119 -0.2371 -0.2371 -0.2335 -0.2335 2.8385 2.8385 3.1353 3.1353 3.7945 3.7945 3.8384 3.8384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9973 0.9973 0.9863 0.9863 0.8593 0.8593 0.1546 0.1546 0.0427 0.0427 0.0086 0.0086 0.0026 0.0026 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 k = 0.2500-0.4873 0.1033 ( 28710 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1215 -28.1215 -28.1207 -28.1207 -23.3332 -23.3332 -23.3314 -23.3314 -23.3042 -23.3042 -23.3021 -23.3021 -19.0110 -19.0110 -19.0043 -19.0043 -16.9361 -16.9361 -16.8908 -16.8908 -16.4981 -16.4981 -16.4496 -16.4496 -16.4290 -16.4290 -16.4163 -16.4163 -16.3618 -16.3618 -16.3461 -16.3461 -9.7459 -9.7459 -9.7079 -9.7079 -9.6947 -9.6947 -9.6832 -9.6832 -8.2907 -8.2907 -8.2836 -8.2836 -7.7716 -7.7716 -7.7183 -7.7183 -7.3228 -7.3228 -7.2725 -7.2725 -5.0928 -5.0928 -5.0682 -5.0682 -5.0347 -5.0347 -5.0139 -5.0139 -4.6754 -4.6754 -4.6067 -4.6067 -3.5989 -3.5989 -3.5306 -3.5306 -3.0833 -3.0833 -3.0768 -3.0768 -2.9028 -2.9028 -2.8602 -2.8602 -2.7768 -2.7768 -2.7008 -2.7008 -2.5679 -2.5679 -2.4849 -2.4849 -2.3953 -2.3953 -2.3300 -2.3300 -2.2794 -2.2794 -2.2062 -2.2062 -2.0275 -2.0275 -2.0126 -2.0126 -1.6522 -1.6522 -1.6047 -1.6047 -1.5074 -1.5074 -1.4397 -1.4397 -1.1946 -1.1946 -1.1391 -1.1391 -1.1181 -1.1181 -1.0871 -1.0871 -1.0448 -1.0448 -1.0256 -1.0256 -0.9985 -0.9985 -0.9864 -0.9864 -0.9569 -0.9569 -0.9102 -0.9102 -0.2360 -0.2360 -0.2352 -0.2352 2.8227 2.8227 3.1549 3.1549 3.8047 3.8047 3.8315 3.8315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9956 0.9956 0.9796 0.9796 0.8312 0.8312 0.1803 0.1803 0.0509 0.0509 0.0073 0.0073 0.0030 0.0030 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 k = 0.2500-0.4873 0.3789 ( 28725 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1226 -28.1226 -28.1196 -28.1196 -23.3342 -23.3342 -23.3241 -23.3241 -23.3112 -23.3112 -23.3012 -23.3012 -19.0229 -19.0229 -18.9923 -18.9923 -16.9249 -16.9249 -16.9007 -16.9007 -16.4987 -16.4987 -16.4532 -16.4532 -16.4287 -16.4287 -16.4238 -16.4238 -16.3523 -16.3523 -16.3459 -16.3459 -9.8210 -9.8210 -9.6964 -9.6964 -9.6816 -9.6816 -9.6366 -9.6366 -8.2988 -8.2988 -8.2753 -8.2753 -7.7151 -7.7151 -7.5563 -7.5563 -7.4884 -7.4884 -7.3239 -7.3239 -5.0747 -5.0747 -5.0568 -5.0568 -5.0485 -5.0485 -5.0284 -5.0284 -4.8193 -4.8193 -4.4742 -4.4742 -3.4574 -3.4574 -3.4201 -3.4201 -3.2752 -3.2752 -3.1451 -3.1451 -2.9007 -2.9007 -2.8835 -2.8835 -2.8447 -2.8447 -2.7902 -2.7902 -2.5296 -2.5296 -2.4532 -2.4532 -2.4426 -2.4426 -2.3616 -2.3616 -2.2230 -2.2230 -2.1079 -2.1079 -1.9713 -1.9713 -1.9519 -1.9519 -1.7309 -1.7309 -1.6345 -1.6345 -1.4706 -1.4706 -1.4318 -1.4318 -1.2505 -1.2505 -1.1200 -1.1200 -1.0920 -1.0920 -1.0794 -1.0794 -1.0501 -1.0501 -1.0242 -1.0242 -0.9957 -0.9957 -0.9832 -0.9832 -0.9506 -0.9506 -0.9158 -0.9158 -0.2448 -0.2448 -0.2230 -0.2230 2.9139 2.9139 3.0466 3.0466 3.7476 3.7476 3.8712 3.8712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9823 0.9823 0.8762 0.8762 0.7368 0.7368 0.2456 0.2456 0.0461 0.0461 0.0059 0.0059 0.0024 0.0024 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 k = 0.2500-0.4873-0.7233 ( 28735 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1242 -28.1242 -28.1180 -28.1180 -23.3386 -23.3386 -23.3191 -23.3191 -23.3164 -23.3164 -23.2967 -23.2967 -19.0377 -19.0377 -18.9775 -18.9775 -16.9157 -16.9157 -16.9083 -16.9083 -16.4988 -16.4988 -16.4551 -16.4551 -16.4327 -16.4327 -16.4285 -16.4285 -16.3458 -16.3458 -16.3439 -16.3439 -9.8975 -9.8975 -9.6976 -9.6976 -9.6803 -9.6803 -9.5322 -9.5322 -8.3106 -8.3106 -8.2628 -8.2628 -7.7874 -7.7874 -7.7073 -7.7073 -7.3315 -7.3315 -7.2472 -7.2472 -5.0871 -5.0871 -5.0777 -5.0777 -5.0279 -5.0279 -5.0167 -5.0167 -4.9999 -4.9999 -4.3253 -4.3253 -3.4073 -3.4073 -3.3187 -3.3187 -3.3031 -3.3031 -3.1344 -3.1344 -3.0201 -3.0201 -2.9861 -2.9861 -2.8594 -2.8594 -2.7848 -2.7848 -2.5598 -2.5598 -2.5369 -2.5369 -2.3733 -2.3733 -2.3470 -2.3470 -2.1102 -2.1102 -2.0844 -2.0844 -1.9526 -1.9526 -1.9339 -1.9339 -1.8151 -1.8151 -1.6135 -1.6135 -1.4524 -1.4524 -1.4339 -1.4339 -1.3421 -1.3421 -1.0909 -1.0909 -1.0854 -1.0854 -1.0730 -1.0730 -1.0508 -1.0508 -1.0120 -1.0120 -0.9941 -0.9941 -0.9682 -0.9682 -0.9324 -0.9324 -0.9150 -0.9150 -0.2533 -0.2533 -0.2130 -0.2130 2.9652 2.9652 2.9890 2.9890 3.7032 3.7034 4.0014 4.0019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8671 0.8671 0.8126 0.8126 0.6359 0.6359 0.2544 0.2544 0.0194 0.0194 0.0053 0.0053 0.0008 0.0008 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 = 0.2500-0.4873-0.4478 ( 28718 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1232 -28.1232 -28.1190 -28.1190 -23.3355 -23.3355 -23.3221 -23.3221 -23.3133 -23.3133 -23.2998 -23.2998 -19.0282 -19.0282 -18.9870 -18.9870 -16.9216 -16.9216 -16.9034 -16.9034 -16.4988 -16.4988 -16.4540 -16.4540 -16.4287 -16.4287 -16.4268 -16.4268 -16.3494 -16.3494 -16.3459 -16.3459 -9.8495 -9.8495 -9.6968 -9.6968 -9.6811 -9.6811 -9.6015 -9.6015 -8.3030 -8.3030 -8.2709 -8.2709 -7.7152 -7.7152 -7.6353 -7.6353 -7.4078 -7.4078 -7.3227 -7.3227 -5.0763 -5.0763 -5.0664 -5.0664 -5.0378 -5.0378 -5.0270 -5.0270 -4.8830 -4.8830 -4.4202 -4.4202 -3.4200 -3.4200 -3.3787 -3.3787 -3.3144 -3.3144 -3.1574 -3.1574 -2.9376 -2.9376 -2.9095 -2.9095 -2.8468 -2.8468 -2.7906 -2.7906 -2.5403 -2.5403 -2.4795 -2.4795 -2.4190 -2.4190 -2.3578 -2.3578 -2.1955 -2.1955 -2.0892 -2.0892 -1.9594 -1.9594 -1.9447 -1.9447 -1.7606 -1.7606 -1.6283 -1.6283 -1.4620 -1.4620 -1.4349 -1.4349 -1.2824 -1.2824 -1.1034 -1.1034 -1.0893 -1.0893 -1.0760 -1.0760 -1.0466 -1.0466 -1.0329 -1.0329 -0.9857 -0.9857 -0.9770 -0.9770 -0.9536 -0.9536 -0.9143 -0.9143 -0.2477 -0.2477 -0.2194 -0.2194 2.9404 2.9404 3.0171 3.0171 3.7316 3.7316 3.8827 3.8828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9422 0.9422 0.8532 0.8532 0.6860 0.6860 0.2008 0.2008 0.0842 0.0842 0.0029 0.0029 0.0015 0.0015 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 k = 0.2500-0.2370 0.0000 ( 28689 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1231 -28.1231 -28.1192 -28.1192 -23.3358 -23.3358 -23.3246 -23.3246 -23.3109 -23.3109 -23.2994 -23.2994 -19.0254 -19.0254 -18.9898 -18.9898 -16.9536 -16.9536 -16.8740 -16.8740 -16.5096 -16.5096 -16.4384 -16.4384 -16.4216 -16.4216 -16.4101 -16.4101 -16.3680 -16.3680 -16.3527 -16.3527 -9.8349 -9.8349 -9.6971 -9.6971 -9.6814 -9.6814 -9.6185 -9.6185 -8.3006 -8.3006 -8.2726 -8.2726 -7.7984 -7.7984 -7.5267 -7.5267 -7.5164 -7.5164 -7.2437 -7.2437 -5.0929 -5.0929 -5.0569 -5.0569 -5.0403 -5.0403 -5.0059 -5.0059 -4.8262 -4.8262 -4.4512 -4.4512 -3.5239 -3.5239 -3.4473 -3.4473 -3.1423 -3.1423 -3.1337 -3.1337 -3.0121 -3.0121 -2.9897 -2.9897 -2.9139 -2.9139 -2.6113 -2.6113 -2.5722 -2.5722 -2.5609 -2.5609 -2.3298 -2.3298 -2.1890 -2.1890 -2.1760 -2.1760 -2.1654 -2.1654 -1.9956 -1.9956 -1.9850 -1.9850 -1.7047 -1.7047 -1.6312 -1.6312 -1.4630 -1.4630 -1.4080 -1.4080 -1.2163 -1.2163 -1.1530 -1.1530 -1.1301 -1.1301 -1.0820 -1.0820 -1.0603 -1.0603 -1.0334 -1.0334 -1.0034 -1.0034 -0.9811 -0.9811 -0.9467 -0.9467 -0.9224 -0.9224 -0.2703 -0.2703 -0.2190 -0.2190 2.6021 2.6021 3.2858 3.2858 3.8112 3.8113 3.8115 3.8115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9915 0.9915 0.7724 0.7724 0.4078 0.4078 0.0869 0.0869 0.0104 0.0104 0.0020 0.0020 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 k = 0.2500-0.2370 0.2756 ( 28701 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1218 -28.1218 -28.1204 -28.1204 -23.3305 -23.3305 -23.3272 -23.3272 -23.3083 -23.3083 -23.3048 -23.3048 -19.0131 -19.0131 -19.0020 -19.0020 -16.9458 -16.9458 -16.8801 -16.8801 -16.5101 -16.5101 -16.4411 -16.4411 -16.4217 -16.4217 -16.4186 -16.4186 -16.3579 -16.3579 -16.3527 -16.3527 -9.7681 -9.7681 -9.7017 -9.7017 -9.6975 -9.6975 -9.6805 -9.6805 -8.2915 -8.2915 -8.2825 -8.2825 -7.6187 -7.6187 -7.5300 -7.5300 -7.5108 -7.5108 -7.4287 -7.4287 -5.0714 -5.0714 -5.0569 -5.0569 -5.0458 -5.0458 -5.0284 -5.0284 -4.6880 -4.6880 -4.5844 -4.5844 -3.4642 -3.4642 -3.4160 -3.4160 -3.2859 -3.2859 -3.1686 -3.1686 -2.9460 -2.9460 -2.8839 -2.8839 -2.8522 -2.8522 -2.7516 -2.7516 -2.5107 -2.5107 -2.4980 -2.4980 -2.4042 -2.4042 -2.3570 -2.3570 -2.2056 -2.2056 -2.0378 -2.0378 -1.9794 -1.9794 -1.9659 -1.9659 -1.6807 -1.6807 -1.6331 -1.6331 -1.5247 -1.5247 -1.4094 -1.4094 -1.2464 -1.2464 -1.1553 -1.1553 -1.1255 -1.1255 -1.0748 -1.0748 -1.0418 -1.0418 -1.0186 -1.0186 -0.9864 -0.9864 -0.9693 -0.9693 -0.9622 -0.9622 -0.9231 -0.9231 -0.2530 -0.2530 -0.2283 -0.2283 2.6985 2.6985 3.2275 3.2275 3.7847 3.7847 3.8369 3.8369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9881 0.9881 0.6665 0.6665 0.1503 0.1503 0.0312 0.0312 0.0030 0.0030 0.0009 0.0009 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 k = 0.2500-0.2370 0.5511 ( 28744 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1225 -28.1225 -28.1197 -28.1197 -23.3344 -23.3344 -23.3250 -23.3250 -23.3105 -23.3105 -23.3009 -23.3009 -19.0220 -19.0220 -18.9933 -18.9933 -16.9327 -16.9327 -16.8897 -16.8897 -16.5104 -16.5104 -16.4442 -16.4442 -16.4333 -16.4333 -16.4217 -16.4217 -16.3528 -16.3528 -16.3433 -16.3433 -9.8145 -9.8145 -9.6988 -9.6988 -9.6790 -9.6790 -9.6414 -9.6414 -8.2979 -8.2979 -8.2764 -8.2764 -7.7417 -7.7417 -7.5314 -7.5314 -7.5145 -7.5145 -7.2958 -7.2958 -5.0755 -5.0755 -5.0596 -5.0596 -5.0484 -5.0484 -5.0268 -5.0268 -4.8126 -4.8126 -4.4845 -4.4845 -3.4929 -3.4929 -3.4333 -3.4333 -3.2525 -3.2525 -3.1105 -3.1105 -2.8854 -2.8854 -2.8796 -2.8796 -2.8101 -2.8101 -2.7966 -2.7966 -2.5425 -2.5425 -2.4689 -2.4689 -2.4643 -2.4643 -2.3082 -2.3082 -2.2569 -2.2569 -2.1055 -2.1055 -1.9866 -1.9866 -1.9493 -1.9493 -1.7483 -1.7483 -1.6343 -1.6343 -1.4891 -1.4891 -1.4434 -1.4434 -1.2674 -1.2674 -1.1149 -1.1149 -1.0930 -1.0930 -1.0648 -1.0648 -1.0465 -1.0465 -1.0147 -1.0147 -1.0022 -1.0022 -0.9941 -0.9941 -0.9331 -0.9331 -0.9004 -0.9004 -0.2420 -0.2420 -0.2230 -0.2230 2.8633 2.8633 3.1382 3.1382 3.7407 3.7411 3.8785 3.9729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9744 0.9744 0.8837 0.8837 0.4886 0.4886 0.1996 0.1996 0.0235 0.0235 0.0095 0.0095 0.0053 0.0053 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 =-0.5000-0.0268-0.3445 ( 28722 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1211 -28.1211 -28.1211 -28.1211 -23.3287 -23.3287 -23.3287 -23.3287 -23.3067 -23.3067 -23.3067 -23.3067 -19.0076 -19.0076 -19.0076 -19.0076 -16.9149 -16.9149 -16.9148 -16.9148 -16.4740 -16.4740 -16.4739 -16.4739 -16.4222 -16.4222 -16.4213 -16.4213 -16.3539 -16.3539 -16.3530 -16.3530 -9.7354 -9.7354 -9.7354 -9.7354 -9.6891 -9.6891 -9.6891 -9.6891 -8.2871 -8.2871 -8.2871 -8.2871 -7.5529 -7.5529 -7.5529 -7.5529 -7.4912 -7.4912 -7.4912 -7.4912 -5.0571 -5.0571 -5.0569 -5.0569 -5.0461 -5.0461 -5.0460 -5.0460 -4.6369 -4.6369 -4.6369 -4.6369 -3.4317 -3.4317 -3.4308 -3.4308 -3.2445 -3.2445 -3.2442 -3.2442 -2.8820 -2.8820 -2.8813 -2.8813 -2.8235 -2.8235 -2.8235 -2.8235 -2.4747 -2.4747 -2.4738 -2.4738 -2.3719 -2.3719 -2.3715 -2.3715 -2.2146 -2.2146 -2.2136 -2.2136 -1.9496 -1.9496 -1.9493 -1.9493 -1.6649 -1.6649 -1.6649 -1.6649 -1.4321 -1.4321 -1.4313 -1.4313 -1.1553 -1.1553 -1.1541 -1.1541 -1.1131 -1.1131 -1.1127 -1.1127 -1.0346 -1.0346 -1.0346 -1.0346 -1.0044 -1.0044 -1.0043 -1.0043 -0.9483 -0.9483 -0.9483 -0.9483 -0.2371 -0.2371 -0.2371 -0.2371 2.9549 2.9549 2.9550 2.9550 3.8103 3.8103 3.8103 3.8103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9985 0.9985 0.9709 0.9709 0.9701 0.9701 0.0942 0.0942 0.0942 0.0942 0.0111 0.0111 0.0111 0.0111 0.0002 0.0002 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 k =-0.5000-0.0268-0.0689 ( 28733 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1229 -28.1229 -28.1194 -28.1194 -23.3355 -23.3355 -23.3247 -23.3247 -23.3109 -23.3109 -23.2998 -23.2998 -19.0245 -19.0245 -18.9907 -18.9907 -16.9245 -16.9245 -16.9049 -16.9049 -16.4750 -16.4750 -16.4721 -16.4721 -16.4252 -16.4252 -16.4213 -16.4213 -16.3530 -16.3530 -16.3522 -16.3522 -9.8290 -9.8290 -9.6902 -9.6902 -9.6880 -9.6880 -9.6239 -9.6239 -8.2999 -8.2999 -8.2739 -8.2739 -7.7825 -7.7825 -7.5289 -7.5289 -7.5154 -7.5154 -7.2568 -7.2568 -5.0862 -5.0862 -5.0538 -5.0538 -5.0494 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0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2235 0.1033 ( 28710 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1215 -28.1215 -28.1207 -28.1207 -23.3332 -23.3332 -23.3314 -23.3314 -23.3042 -23.3042 -23.3021 -23.3021 -19.0110 -19.0110 -19.0043 -19.0043 -16.9361 -16.9361 -16.8908 -16.8908 -16.4981 -16.4981 -16.4496 -16.4496 -16.4290 -16.4290 -16.4163 -16.4163 -16.3618 -16.3618 -16.3461 -16.3461 -9.7459 -9.7459 -9.7079 -9.7079 -9.6947 -9.6947 -9.6832 -9.6832 -8.2907 -8.2907 -8.2836 -8.2836 -7.7716 -7.7716 -7.7183 -7.7183 -7.3228 -7.3228 -7.2725 -7.2725 -5.0928 -5.0928 -5.0682 -5.0682 -5.0347 -5.0347 -5.0139 -5.0139 -4.6754 -4.6754 -4.6067 -4.6067 -3.5989 -3.5989 -3.5306 -3.5306 -3.0833 -3.0833 -3.0768 -3.0768 -2.9028 -2.9028 -2.8602 -2.8602 -2.7768 -2.7768 -2.7008 -2.7008 -2.5679 -2.5679 -2.4849 -2.4849 -2.3953 -2.3953 -2.3300 -2.3300 -2.2794 -2.2794 -2.2062 -2.2062 -2.0275 -2.0275 -2.0126 -2.0126 -1.6522 -1.6522 -1.6047 -1.6047 -1.5074 -1.5074 -1.4397 -1.4397 -1.1946 -1.1946 -1.1391 -1.1391 -1.1181 -1.1181 -1.0871 -1.0871 -1.0448 -1.0448 -1.0256 -1.0256 -0.9985 -0.9985 -0.9864 -0.9864 -0.9569 -0.9569 -0.9102 -0.9102 -0.2360 -0.2360 -0.2352 -0.2352 2.8227 2.8227 3.1549 3.1549 3.8047 3.8047 3.8315 3.8315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9956 0.9956 0.9796 0.9796 0.8312 0.8312 0.1804 0.1804 0.0509 0.0509 0.0073 0.0073 0.0030 0.0030 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 k =-0.5000 0.2235 0.3789 ( 28725 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1226 -28.1226 -28.1196 -28.1196 -23.3342 -23.3342 -23.3241 -23.3241 -23.3112 -23.3112 -23.3012 -23.3012 -19.0229 -19.0229 -18.9923 -18.9923 -16.9249 -16.9249 -16.9007 -16.9007 -16.4987 -16.4987 -16.4532 -16.4532 -16.4287 -16.4287 -16.4238 -16.4238 -16.3523 -16.3523 -16.3459 -16.3459 -9.8210 -9.8210 -9.6964 -9.6964 -9.6816 -9.6816 -9.6366 -9.6366 -8.2988 -8.2988 -8.2753 -8.2753 -7.7151 -7.7151 -7.5563 -7.5563 -7.4884 -7.4884 -7.3239 -7.3239 -5.0747 -5.0747 -5.0568 -5.0568 -5.0485 -5.0485 -5.0284 -5.0284 -4.8193 -4.8193 -4.4742 -4.4742 -3.4574 -3.4574 -3.4201 -3.4201 -3.2752 -3.2752 -3.1451 -3.1451 -2.9007 -2.9007 -2.8835 -2.8835 -2.8447 -2.8447 -2.7902 -2.7902 -2.5296 -2.5296 -2.4532 -2.4532 -2.4426 -2.4426 -2.3616 -2.3616 -2.2230 -2.2230 -2.1079 -2.1079 -1.9713 -1.9713 -1.9519 -1.9519 -1.7309 -1.7309 -1.6345 -1.6345 -1.4706 -1.4706 -1.4318 -1.4318 -1.2505 -1.2505 -1.1200 -1.1200 -1.0920 -1.0920 -1.0794 -1.0794 -1.0501 -1.0501 -1.0242 -1.0242 -0.9957 -0.9957 -0.9832 -0.9832 -0.9506 -0.9506 -0.9158 -0.9158 -0.2448 -0.2448 -0.2230 -0.2230 2.9139 2.9139 3.0466 3.0466 3.7476 3.7476 3.8712 3.8712 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8672 0.8672 0.8126 0.8126 0.6359 0.6359 0.2544 0.2544 0.0194 0.0194 0.0053 0.0053 0.0008 0.0008 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 =-0.5000 0.2235-0.4478 ( 28718 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1232 -28.1232 -28.1190 -28.1190 -23.3355 -23.3355 -23.3221 -23.3221 -23.3133 -23.3133 -23.2998 -23.2998 -19.0282 -19.0282 -18.9870 -18.9870 -16.9216 -16.9216 -16.9034 -16.9034 -16.4988 -16.4988 -16.4540 -16.4540 -16.4286 -16.4286 -16.4268 -16.4268 -16.3494 -16.3494 -16.3459 -16.3459 -9.8495 -9.8495 -9.6968 -9.6968 -9.6811 -9.6811 -9.6015 -9.6015 -8.3030 -8.3030 -8.2709 -8.2709 -7.7152 -7.7152 -7.6353 -7.6353 -7.4078 -7.4078 -7.3227 -7.3227 -5.0763 -5.0763 -5.0664 -5.0664 -5.0378 -5.0378 -5.0270 -5.0270 -4.8830 -4.8830 -4.4202 -4.4202 -3.4200 -3.4200 -3.3787 -3.3787 -3.3144 -3.3144 -3.1574 -3.1574 -2.9376 -2.9376 -2.9095 -2.9095 -2.8468 -2.8468 -2.7906 -2.7906 -2.5403 -2.5403 -2.4795 -2.4795 -2.4190 -2.4190 -2.3578 -2.3578 -2.1955 -2.1955 -2.0892 -2.0892 -1.9594 -1.9594 -1.9447 -1.9447 -1.7606 -1.7606 -1.6283 -1.6283 -1.4620 -1.4620 -1.4349 -1.4349 -1.2824 -1.2824 -1.1034 -1.1034 -1.0893 -1.0893 -1.0760 -1.0760 -1.0466 -1.0466 -1.0329 -1.0329 -0.9857 -0.9857 -0.9770 -0.9770 -0.9536 -0.9536 -0.9143 -0.9143 -0.2477 -0.2477 -0.2194 -0.2194 2.9404 2.9404 3.0171 3.0171 3.7316 3.7316 3.8827 3.8827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9422 0.9422 0.8532 0.8532 0.6860 0.6860 0.2008 0.2008 0.0842 0.0842 0.0029 0.0029 0.0015 0.0015 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 k =-0.5000-0.5275-0.6889 ( 28686 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1212 -28.1212 -28.1210 -28.1210 -23.3341 -23.3341 -23.3337 -23.3337 -23.3015 -23.3015 -23.3014 -23.3014 -19.0079 -19.0079 -19.0076 -19.0076 -16.9413 -16.9413 -16.8824 -16.8824 -16.5087 -16.5087 -16.4405 -16.4405 -16.4355 -16.4355 -16.4105 -16.4105 -16.3684 -16.3684 -16.3402 -16.3402 -9.7242 -9.7242 -9.7197 -9.7197 -9.6971 -9.6971 -9.6807 -9.6807 -8.2894 -8.2894 -8.2850 -8.2850 -7.8091 -7.8091 -7.7917 -7.7917 -7.2419 -7.2419 -7.2408 -7.2408 -5.1042 -5.1042 -5.0719 -5.0719 -5.0300 -5.0300 -5.0069 -5.0069 -4.6455 -4.6455 -4.6434 -4.6434 -3.6635 -3.6635 -3.5556 -3.5556 -3.0515 -3.0515 -2.9954 -2.9954 -2.9020 -2.9020 -2.7278 -2.7278 -2.7136 -2.7136 -2.6782 -2.6782 -2.6193 -2.6193 -2.5948 -2.5948 -2.4137 -2.4137 -2.3723 -2.3723 -2.2942 -2.2942 -2.2098 -2.2098 -2.0227 -2.0227 -1.9863 -1.9863 -1.6458 -1.6458 -1.6043 -1.6043 -1.5507 -1.5507 -1.5047 -1.5047 -1.1940 -1.1940 -1.1933 -1.1933 -1.0985 -1.0985 -1.0452 -1.0452 -1.0313 -1.0313 -1.0224 -1.0224 -1.0057 -1.0057 -0.9718 -0.9718 -0.9559 -0.9559 -0.8837 -0.8837 -0.2454 -0.2454 -0.2231 -0.2231 2.8276 2.8276 3.2141 3.2141 3.7871 3.7871 3.8490 3.8490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9192 0.9192 0.1849 0.1849 0.0757 0.0757 0.0406 0.0406 0.0122 0.0122 0.0010 0.0010 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 k =-0.5000-0.5275-0.4133 ( 28738 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1223 -28.1223 -28.1199 -28.1199 -23.3353 -23.3353 -23.3271 -23.3271 -23.3082 -23.3082 -23.3002 -23.3002 -19.0199 -19.0199 -18.9955 -18.9955 -16.9339 -16.9339 -16.8886 -16.8886 -16.5098 -16.5098 -16.4436 -16.4436 -16.4352 -16.4352 -16.4188 -16.4188 -16.3581 -16.3581 -16.3401 -16.3401 -9.8008 -9.8008 -9.6984 -9.6984 -9.6794 -9.6794 -9.6504 -9.6504 -8.2958 -8.2958 -8.2786 -8.2786 -7.7949 -7.7949 -7.6153 -7.6153 -7.4310 -7.4310 -7.2421 -7.2421 -5.0808 -5.0808 -5.0710 -5.0710 -5.0380 -5.0380 -5.0223 -5.0223 -4.7881 -4.7881 -4.5093 -4.5093 -3.5572 -3.5572 -3.4854 -3.4854 -3.1623 -3.1623 -3.0747 -3.0747 -2.8933 -2.8933 -2.8593 -2.8593 -2.7843 -2.7843 -2.7346 -2.7346 -2.5944 -2.5944 -2.4920 -2.4920 -2.4126 -2.4126 -2.2635 -2.2635 -2.2539 -2.2539 -2.2484 -2.2484 -2.0015 -2.0015 -1.9503 -1.9503 -1.7370 -1.7370 -1.6322 -1.6322 -1.4829 -1.4829 -1.4672 -1.4672 -1.2113 -1.2113 -1.1388 -1.1388 -1.1207 -1.1207 -1.0512 -1.0512 -1.0372 -1.0372 -1.0232 -1.0232 -1.0050 -1.0050 -1.0019 -1.0019 -0.9186 -0.9186 -0.9012 -0.9012 -0.2441 -0.2441 -0.2191 -0.2191 2.8726 2.8726 3.1505 3.1505 3.7501 3.7501 3.8743 3.9575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.9831 0.9831 0.2611 0.2611 0.1115 0.1115 0.0431 0.0431 0.0117 0.0117 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5275-0.1378 ( 28722 PWs) bands (ev): -102.7838-102.7838-102.7820-102.7820 -28.1243 -28.1243 -28.1179 -28.1179 -23.3392 -23.3392 -23.3183 -23.3183 -23.3171 -23.3171 -23.2961 -23.2961 -19.0398 -19.0398 -18.9755 -18.9755 -16.9215 -16.9215 -16.8983 -16.8983 -16.5113 -16.5113 -16.4471 -16.4471 -16.4347 -16.4347 -16.4330 -16.4330 -16.3432 -16.3432 -16.3399 -16.3399 -9.9063 -9.9063 -9.7005 -9.7005 -9.6771 -9.6771 -9.5170 -9.5170 -8.3127 -8.3127 -8.2608 -8.2608 -7.7897 -7.7897 -7.7347 -7.7347 -7.3015 -7.3015 -7.2438 -7.2438 -5.0881 -5.0881 -5.0820 -5.0820 -5.0434 -5.0434 -5.0203 -5.0203 -5.0126 -5.0126 -4.3050 -4.3050 -3.4082 -3.4082 -3.3507 -3.3507 -3.2327 -3.2327 -3.1202 -3.1202 -3.0070 -3.0070 -3.0023 -3.0023 -2.8690 -2.8690 -2.7949 -2.7949 -2.5888 -2.5888 -2.5579 -2.5579 -2.3995 -2.3995 -2.2924 -2.2924 -2.0800 -2.0800 -2.0685 -2.0685 -1.9661 -1.9661 -1.9543 -1.9543 -1.8472 -1.8472 -1.6055 -1.6055 -1.4739 -1.4739 -1.4355 -1.4355 -1.3956 -1.3956 -1.0801 -1.0801 -1.0701 -1.0701 -1.0495 -1.0495 -1.0362 -1.0362 -1.0208 -1.0208 -1.0010 -1.0010 -0.9650 -0.9650 -0.9356 -0.9356 -0.8829 -0.8829 -0.2464 -0.2464 -0.2150 -0.2150 2.9478 2.9478 3.0559 3.0559 3.6874 3.6874 3.9156 3.9156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7464 0.7464 0.5852 0.5852 0.2372 0.2372 0.1050 0.1050 0.0362 0.0362 0.0087 0.0087 0.0006 0.0006 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 the Fermi energy is -1.0654 ev ! total energy = -614.89582038 Ry Harris-Foulkes estimate = -614.89582039 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -458.27915244 Ry hartree contribution = 263.57401610 Ry xc contribution = -138.24737842 Ry ewald contribution = -281.94046978 Ry smearing contrib. (-TS) = -0.00283585 Ry convergence has been achieved in 24 iterations Writing output data file BeSO8.save init_run : 26.12s CPU 26.56s WALL ( 1 calls) electrons : 1640.94s CPU 1655.79s WALL ( 1 calls) Called by init_run: wfcinit : 24.63s CPU 24.84s WALL ( 1 calls) potinit : 0.24s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 1363.84s CPU 1371.38s WALL ( 24 calls) sum_band : 268.98s CPU 273.04s WALL ( 24 calls) v_of_rho : 1.22s CPU 1.22s WALL ( 25 calls) v_h : 0.12s CPU 0.12s WALL ( 25 calls) v_xc : 1.10s CPU 1.10s WALL ( 25 calls) newd : 5.36s CPU 8.70s WALL ( 25 calls) mix_rho : 0.88s CPU 0.88s WALL ( 24 calls) Called by c_bands: init_us_2 : 2.56s CPU 2.62s WALL ( 1960 calls) cegterg : 1340.81s CPU 1347.73s WALL ( 960 calls) Called by sum_band: sum_band:bec : 4.89s CPU 4.95s WALL ( 960 calls) addusdens : 4.98s CPU 7.64s WALL ( 24 calls) Called by *egterg: h_psi : 1006.52s CPU 1013.11s WALL ( 4118 calls) s_psi : 42.21s CPU 42.18s WALL ( 4118 calls) g_psi : 0.90s CPU 0.97s WALL ( 3118 calls) cdiaghg : 184.18s CPU 184.70s WALL ( 4078 calls) cegterg:over : 46.11s CPU 46.12s WALL ( 3118 calls) cegterg:upda : 35.40s CPU 35.39s WALL ( 3118 calls) cegterg:last : 14.80s CPU 14.72s WALL ( 977 calls) cdiaghg:chol : 6.72s CPU 6.88s WALL ( 4078 calls) cdiaghg:inve : 5.68s CPU 5.52s WALL ( 4078 calls) cdiaghg:para : 12.20s CPU 12.36s WALL ( 8156 calls) Called by h_psi: h_psi:vloc : 924.95s CPU 931.39s WALL ( 4118 calls) h_psi:vnl : 78.68s CPU 78.62s WALL ( 4118 calls) add_vuspsi : 33.25s CPU 33.12s WALL ( 4118 calls) General routines calbec : 64.22s CPU 64.21s WALL ( 5078 calls) fft : 2.98s CPU 3.03s WALL ( 759 calls) ffts : 0.31s CPU 0.32s WALL ( 196 calls) fftw : 1066.53s CPU 1074.19s WALL ( 1572320 calls) interpolate : 1.04s CPU 1.06s WALL ( 196 calls) Parallel routines fft_scatter : 615.32s CPU 617.93s WALL ( 1573275 calls) PWSCF : 28m19.98s CPU 28m42.40s WALL This run was terminated on: 23:36:30 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=