Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:33 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 58 16 2986 2986 428 Max 59 59 17 2991 2991 434 Sum 4187 4187 1153 215107 215107 31005 bravais-lattice index = 14 lattice parameter (alat) = 12.3199 a.u. unit-cell volume = 1522.4802 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 5 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 12.319949 celldm(2)= 1.000000 celldm(3)= 0.966372 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.538664 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.538664 0.842521 0.000000 ) a(3) = ( 0.000000 0.000000 0.966372 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.639348 -0.000000 ) b(2) = ( 0.000000 1.186914 -0.000000 ) b(3) = ( 0.000000 0.000000 1.034798 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 4 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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. # 5 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) Li 3.00 6.94100 Li( 1.00) B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4831859 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4831859 ) 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= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2586996), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5173992), wk = 0.0100000 k( 4) = ( 0.0000000 0.2373829 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2373829 0.2586996), wk = 0.0400000 k( 6) = ( 0.0000000 0.2373829 -0.5173992), wk = 0.0200000 k( 7) = ( 0.0000000 0.4747657 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4747657 0.2586996), wk = 0.0400000 k( 9) = ( 0.0000000 0.4747657 -0.5173992), wk = 0.0200000 k( 10) = ( 0.2000000 0.1278695 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.1278695 0.2586996), wk = 0.0400000 k( 12) = ( 0.2000000 0.1278695 -0.5173992), wk = 0.0200000 k( 13) = ( 0.2000000 0.3652524 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.3652524 0.2586996), wk = 0.0400000 k( 15) = ( 0.2000000 0.3652524 -0.5173992), wk = 0.0200000 k( 16) = ( 0.2000000 0.6026352 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.6026352 0.2586996), wk = 0.0400000 k( 18) = ( 0.2000000 0.6026352 -0.5173992), wk = 0.0200000 k( 19) = ( 0.2000000 -0.3468962 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.3468962 0.2586996), wk = 0.0400000 k( 21) = ( 0.2000000 -0.3468962 -0.5173992), wk = 0.0200000 k( 22) = ( 0.2000000 -0.1095133 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.1095133 0.2586996), wk = 0.0400000 k( 24) = ( 0.2000000 -0.1095133 -0.5173992), wk = 0.0200000 k( 25) = ( 0.4000000 0.2557391 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.2557391 0.2586996), wk = 0.0400000 k( 27) = ( 0.4000000 0.2557391 -0.5173992), wk = 0.0200000 k( 28) = ( 0.4000000 0.4931219 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.4931219 0.2586996), wk = 0.0400000 k( 30) = ( 0.4000000 0.4931219 -0.5173992), wk = 0.0200000 k( 31) = ( 0.4000000 0.7305048 -0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.7305048 0.2586996), wk = 0.0400000 k( 33) = ( 0.4000000 0.7305048 -0.5173992), wk = 0.0200000 k( 34) = ( 0.4000000 -0.2190266 0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.2190266 0.2586996), wk = 0.0400000 k( 36) = ( 0.4000000 -0.2190266 -0.5173992), wk = 0.0200000 k( 37) = ( 0.4000000 0.0183562 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 0.0183562 0.2586996), wk = 0.0400000 k( 39) = ( 0.4000000 0.0183562 -0.5173992), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0400000 k( 24) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0400000 k( 27) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0400000 k( 30) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 33) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0400000 k( 36) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0400000 k( 39) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 Dense grid: 215107 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.47 Mb ( 776, 124) NL pseudopotentials 1.66 Mb ( 388, 280) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2988) G-vector shells 0.01 Mb ( 1490) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.87 Mb ( 776, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.06 Mb ( 280, 2, 124) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 103.99005, renormalised to 104.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 18.4 secs per-process dynamical memory: 94.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 67.6 secs total energy = -546.14892061 Ry Harris-Foulkes estimate = -547.84299478 Ry estimated scf accuracy < 2.45262996 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 4.5 total cpu time spent up to now is 124.3 secs total energy = -546.33313407 Ry Harris-Foulkes estimate = -548.01751472 Ry estimated scf accuracy < 3.68984001 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 3.2 total cpu time spent up to now is 161.8 secs total energy = -547.05563721 Ry Harris-Foulkes estimate = -547.17668331 Ry estimated scf accuracy < 0.24494269 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 4.0 total cpu time spent up to now is 214.7 secs total energy = -547.16786974 Ry Harris-Foulkes estimate = -547.19068157 Ry estimated scf accuracy < 0.05405353 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-05, avg # of iterations = 3.4 total cpu time spent up to now is 249.5 secs total energy = -547.17198139 Ry Harris-Foulkes estimate = -547.17476829 Ry estimated scf accuracy < 0.00749763 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-06, avg # of iterations = 6.3 total cpu time spent up to now is 314.9 secs total energy = -547.17771191 Ry Harris-Foulkes estimate = -547.17896627 Ry estimated scf accuracy < 0.00345902 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.5 total cpu time spent up to now is 345.8 secs total energy = -547.17762327 Ry Harris-Foulkes estimate = -547.17792499 Ry estimated scf accuracy < 0.00074861 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-07, avg # of iterations = 3.5 total cpu time spent up to now is 395.7 secs total energy = -547.17810904 Ry Harris-Foulkes estimate = -547.17816738 Ry estimated scf accuracy < 0.00023740 Ry iteration # 9 ecut= 103.00 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 426.3 secs total energy = -547.17807997 Ry Harris-Foulkes estimate = -547.17811638 Ry estimated scf accuracy < 0.00010190 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-08, avg # of iterations = 3.0 total cpu time spent up to now is 468.3 secs total energy = -547.17810517 Ry Harris-Foulkes estimate = -547.17810625 Ry estimated scf accuracy < 0.00000250 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-09, avg # of iterations = 3.0 total cpu time spent up to now is 509.1 secs total energy = -547.17810569 Ry Harris-Foulkes estimate = -547.17810573 Ry estimated scf accuracy < 0.00000022 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 4.1 total cpu time spent up to now is 556.0 secs total energy = -547.17810571 Ry Harris-Foulkes estimate = -547.17810578 Ry estimated scf accuracy < 0.00000019 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 1.0 total cpu time spent up to now is 587.3 secs total energy = -547.17810571 Ry Harris-Foulkes estimate = -547.17810572 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-11, avg # of iterations = 3.3 total cpu time spent up to now is 638.0 secs total energy = -547.17810573 Ry Harris-Foulkes estimate = -547.17810574 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 1.0 total cpu time spent up to now is 669.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26847 PWs) bands (ev): -41.4783 -41.4783 -41.4738 -41.4738 -22.6261 -22.6261 -22.5446 -22.5446 -21.6942 -21.6942 -21.6511 -21.6511 -21.0029 -21.0029 -20.9457 -20.9457 -19.9170 -19.9170 -19.7957 -19.7957 -18.9624 -18.9624 -18.9506 -18.9506 -18.0601 -18.0601 -18.0362 -18.0362 -9.3029 -9.3029 -9.2708 -9.2708 -7.5697 -7.5697 -7.5616 -7.5616 -7.4319 -7.4319 -7.0522 -7.0522 -5.9455 -5.9455 -5.6657 -5.6657 -5.3417 -5.3417 -5.2751 -5.2751 -4.6701 -4.6701 -4.6564 -4.6564 -4.5172 -4.5172 -4.1717 -4.1717 -4.1427 -4.1427 -3.7102 -3.7102 -3.5173 -3.5173 -3.2719 -3.2719 -2.8532 -2.8532 -2.6074 -2.6074 -2.5004 -2.5004 -2.4332 -2.4332 -2.1359 -2.1359 -2.1099 -2.1099 -1.6271 -1.6271 -1.6236 -1.6236 -1.6029 -1.6029 -1.5763 -1.5763 -1.4237 -1.4237 -1.2329 -1.2329 -0.7831 -0.7831 -0.4616 -0.4616 -0.2641 -0.2641 -0.1188 -0.1188 -0.0150 -0.0150 -0.0066 -0.0066 0.4090 0.4090 0.6551 0.6551 4.6645 4.6645 4.8422 4.8422 7.9819 7.9819 8.3767 8.3767 8.4243 8.4243 10.3572 10.3572 10.6929 10.6929 10.9710 10.9710 11.2913 11.2913 12.5187 12.5187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2587 ( 26862 PWs) bands (ev): -41.4776 -41.4776 -41.4745 -41.4745 -22.6142 -22.6142 -22.5566 -22.5566 -21.6879 -21.6879 -21.6575 -21.6575 -20.9938 -20.9938 -20.9532 -20.9532 -19.9015 -19.9015 -19.8157 -19.8157 -18.9590 -18.9590 -18.9505 -18.9505 -18.0585 -18.0585 -18.0415 -18.0415 -9.2894 -9.2894 -9.2665 -9.2665 -7.5605 -7.5605 -7.5548 -7.5548 -7.3799 -7.3799 -7.1132 -7.1132 -5.8720 -5.8720 -5.6116 -5.6116 -5.4609 -5.4609 -5.3349 -5.3349 -4.6982 -4.6982 -4.5386 -4.5386 -4.4911 -4.4911 -4.2170 -4.2170 -4.1206 -4.1206 -3.8874 -3.8874 -3.2825 -3.2825 -3.2149 -3.2149 -2.9230 -2.9230 -2.7130 -2.7130 -2.4266 -2.4266 -2.3932 -2.3932 -2.1949 -2.1949 -2.1282 -2.1282 -1.6414 -1.6414 -1.6247 -1.6247 -1.6115 -1.6115 -1.5953 -1.5953 -1.4903 -1.4903 -1.3905 -1.3905 -0.7290 -0.7290 -0.5261 -0.5261 -0.1980 -0.1980 -0.1775 -0.1775 -0.0903 -0.0903 -0.0315 -0.0315 0.6043 0.6043 0.7705 0.7705 4.7059 4.7059 4.8320 4.8320 8.1691 8.1691 8.3601 8.3601 8.3935 8.3935 9.5241 9.5241 11.1910 11.1910 11.3518 11.3518 11.8073 11.8073 12.5558 12.5559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5174 ( 26878 PWs) bands (ev): -41.4761 -41.4761 -41.4761 -41.4761 -22.5855 -22.5855 -22.5855 -22.5855 -21.6727 -21.6727 -21.6727 -21.6727 -20.9727 -20.9727 -20.9727 -20.9727 -19.8608 -19.8608 -19.8608 -19.8608 -18.9531 -18.9531 -18.9531 -18.9531 -18.0518 -18.0518 -18.0518 -18.0518 -9.2690 -9.2690 -9.2690 -9.2690 -7.5494 -7.5494 -7.5494 -7.5494 -7.2508 -7.2508 -7.2508 -7.2508 -5.6859 -5.6859 -5.6859 -5.6859 -5.4761 -5.4761 -5.4761 -5.4761 -4.6165 -4.6165 -4.6165 -4.6165 -4.3244 -4.3244 -4.3244 -4.3244 -4.0436 -4.0436 -4.0436 -4.0436 -3.0734 -3.0734 -3.0734 -3.0734 -2.9706 -2.9706 -2.9706 -2.9706 -2.3076 -2.3076 -2.3076 -2.3076 -2.2531 -2.2531 -2.2531 -2.2531 -1.6507 -1.6507 -1.6507 -1.6507 -1.5900 -1.5900 -1.5900 -1.5900 -1.5509 -1.5509 -1.5509 -1.5509 -0.6278 -0.6278 -0.6278 -0.6278 -0.1897 -0.1897 -0.1897 -0.1897 -0.1002 -0.1002 -0.1002 -0.1002 0.8188 0.8188 0.8188 0.8188 4.7846 4.7846 4.7846 4.7846 8.3530 8.3530 8.3530 8.3530 8.7060 8.7060 8.7060 8.7060 11.6423 11.6423 11.6423 11.6423 12.3556 12.3556 12.3556 12.3556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2374-0.0000 ( 26864 PWs) bands (ev): -41.4783 -41.4783 -41.4738 -41.4738 -22.6238 -22.6238 -22.5481 -22.5481 -21.6930 -21.6930 -21.6478 -21.6478 -21.0014 -21.0014 -20.9555 -20.9555 -19.9059 -19.9059 -19.8068 -19.8068 -18.9627 -18.9627 -18.9418 -18.9418 -18.0618 -18.0618 -18.0355 -18.0355 -9.3086 -9.3086 -9.2664 -9.2664 -7.6013 -7.6013 -7.5917 -7.5917 -7.3893 -7.3893 -7.0794 -7.0794 -5.8648 -5.8648 -5.5800 -5.5800 -5.3626 -5.3626 -5.2581 -5.2581 -4.7297 -4.7297 -4.7067 -4.7067 -4.5456 -4.5456 -4.1766 -4.1766 -4.1614 -4.1614 -3.8324 -3.8324 -3.4631 -3.4631 -3.2028 -3.2028 -2.8509 -2.8509 -2.7696 -2.7696 -2.4448 -2.4448 -2.2972 -2.2972 -2.1411 -2.1411 -1.9883 -1.9883 -1.7701 -1.7701 -1.6180 -1.6180 -1.5922 -1.5922 -1.5729 -1.5729 -1.4144 -1.4144 -1.2529 -1.2529 -0.7440 -0.7440 -0.4588 -0.4588 -0.3063 -0.3063 -0.0824 -0.0824 -0.0491 -0.0491 0.0211 0.0211 0.4432 0.4432 0.6536 0.6536 4.6503 4.6503 4.8091 4.8091 8.2528 8.2528 8.3487 8.3487 8.4514 8.4514 10.4811 10.4811 10.7731 10.7731 10.8422 10.8422 11.2503 11.2503 12.0256 12.0256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2374 0.2587 ( 26860 PWs) bands (ev): -41.4776 -41.4776 -41.4745 -41.4745 -22.6127 -22.6127 -22.5593 -22.5593 -21.6863 -21.6863 -21.6543 -21.6543 -20.9938 -20.9938 -20.9613 -20.9613 -19.8938 -19.8938 -19.8237 -19.8237 -18.9582 -18.9582 -18.9433 -18.9433 -18.0596 -18.0596 -18.0410 -18.0410 -9.2933 -9.2933 -9.2631 -9.2631 -7.5920 -7.5920 -7.5853 -7.5853 -7.3455 -7.3455 -7.1273 -7.1273 -5.8027 -5.8027 -5.5345 -5.5345 -5.4544 -5.4544 -5.3086 -5.3086 -4.7454 -4.7454 -4.6571 -4.6571 -4.4884 -4.4884 -4.2212 -4.2212 -4.1455 -4.1455 -3.9435 -3.9435 -3.2994 -3.2994 -3.1543 -3.1543 -2.9078 -2.9078 -2.8372 -2.8372 -2.4047 -2.4047 -2.2613 -2.2613 -2.1958 -2.1958 -2.0046 -2.0046 -1.7408 -1.7408 -1.6701 -1.6701 -1.6231 -1.6231 -1.5823 -1.5823 -1.4638 -1.4638 -1.3900 -1.3900 -0.6935 -0.6935 -0.5180 -0.5180 -0.2474 -0.2474 -0.1123 -0.1123 -0.1016 -0.1016 -0.0489 -0.0489 0.6208 0.6208 0.7628 0.7628 4.6950 4.6950 4.8073 4.8073 8.3235 8.3235 8.3901 8.3901 8.4621 8.4621 9.7221 9.7221 11.0085 11.0085 11.3569 11.3569 11.7287 11.7287 12.0728 12.0728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2374-0.5174 ( 26880 PWs) bands (ev): -41.4761 -41.4761 -41.4761 -41.4761 -22.5860 -22.5860 -22.5860 -22.5860 -21.6703 -21.6703 -21.6703 -21.6703 -20.9766 -20.9766 -20.9766 -20.9766 -19.8612 -19.8612 -19.8612 -19.8612 -18.9492 -18.9492 -18.9492 -18.9492 -18.0520 -18.0520 -18.0520 -18.0520 -9.2689 -9.2689 -9.2689 -9.2689 -7.5806 -7.5806 -7.5805 -7.5805 -7.2385 -7.2385 -7.2385 -7.2385 -5.6443 -5.6443 -5.6428 -5.6428 -5.4232 -5.4232 -5.4203 -5.4203 -4.6945 -4.6945 -4.6921 -4.6921 -4.3494 -4.3494 -4.3477 -4.3477 -4.0713 -4.0713 -4.0673 -4.0673 -3.0513 -3.0513 -3.0509 -3.0509 -3.0226 -3.0226 -3.0206 -3.0206 -2.3147 -2.3147 -2.3146 -2.3146 -2.1225 -2.1225 -2.1218 -2.1218 -1.6959 -1.6959 -1.6946 -1.6946 -1.6423 -1.6423 -1.6411 -1.6411 -1.5047 -1.5047 -1.5018 -1.5018 -0.6064 -0.6064 -0.6057 -0.6057 -0.1605 -0.1605 -0.1582 -0.1582 -0.1385 -0.1385 -0.1359 -0.1359 0.8135 0.8135 0.8136 0.8136 4.7728 4.7728 4.7730 4.7730 8.3375 8.3375 8.3376 8.3376 8.9524 8.9524 8.9526 8.9526 11.6200 11.6200 11.6214 11.6214 11.8148 11.8148 11.8149 11.8149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4748-0.0000 ( 26879 PWs) bands (ev): -41.4783 -41.4783 -41.4738 -41.4738 -22.6196 -22.6196 -22.5543 -22.5543 -21.6909 -21.6909 -21.6425 -21.6425 -20.9949 -20.9949 -20.9757 -20.9757 -19.8779 -19.8779 -19.8346 -19.8346 -18.9601 -18.9601 -18.9309 -18.9309 -18.0642 -18.0642 -18.0345 -18.0345 -9.3158 -9.3158 -9.2613 -9.2613 -7.6486 -7.6486 -7.6391 -7.6391 -7.2827 -7.2827 -7.1612 -7.1612 -5.6903 -5.6903 -5.4904 -5.4904 -5.3528 -5.3528 -5.2243 -5.2243 -4.8472 -4.8472 -4.8143 -4.8143 -4.5767 -4.5767 -4.1908 -4.1908 -4.1549 -4.1549 -4.0480 -4.0480 -3.2979 -3.2979 -3.0710 -3.0710 -3.0380 -3.0380 -2.8845 -2.8845 -2.3748 -2.3748 -2.1726 -2.1726 -2.0681 -2.0681 -1.9022 -1.9022 -1.7734 -1.7734 -1.6781 -1.6781 -1.6249 -1.6249 -1.5904 -1.5904 -1.4147 -1.4147 -1.2777 -1.2777 -0.6358 -0.6358 -0.5093 -0.5093 -0.3097 -0.3097 -0.2150 -0.2150 0.0252 0.0252 0.0566 0.0566 0.5156 0.5156 0.6327 0.6327 4.6382 4.6382 4.7468 4.7468 8.3178 8.3178 8.4815 8.4815 8.9977 8.9977 10.1159 10.1159 10.6024 10.6024 10.8885 10.8885 11.2459 11.2459 11.4539 11.4539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4748 0.2587 ( 26874 PWs) bands (ev): -41.4776 -41.4776 -41.4745 -41.4745 -22.6101 -22.6101 -22.5638 -22.5638 -21.6836 -21.6836 -21.6493 -21.6493 -20.9910 -20.9910 -20.9774 -20.9774 -19.8744 -19.8744 -19.8437 -19.8437 -18.9546 -18.9546 -18.9339 -18.9339 -18.0613 -18.0613 -18.0403 -18.0403 -9.2981 -9.2981 -9.2592 -9.2592 -7.6390 -7.6390 -7.6329 -7.6329 -7.2636 -7.2636 -7.1777 -7.1777 -5.6611 -5.6611 -5.5176 -5.5176 -5.3323 -5.3323 -5.2417 -5.2417 -4.8525 -4.8525 -4.8365 -4.8365 -4.5086 -4.5086 -4.2405 -4.2405 -4.1495 -4.1495 -4.0650 -4.0650 -3.2538 -3.2538 -3.0863 -3.0863 -3.0227 -3.0227 -2.9084 -2.9084 -2.3594 -2.3594 -2.2195 -2.2195 -2.0308 -2.0308 -1.8613 -1.8613 -1.7969 -1.7969 -1.7241 -1.7241 -1.6504 -1.6504 -1.6220 -1.6220 -1.4485 -1.4485 -1.3864 -1.3864 -0.6075 -0.6075 -0.5270 -0.5270 -0.2826 -0.2826 -0.2191 -0.2191 -0.0398 -0.0398 -0.0197 -0.0197 0.6607 0.6607 0.7370 0.7370 4.6853 4.6853 4.7613 4.7613 8.3046 8.3046 8.4094 8.4094 9.1759 9.1759 10.2314 10.2314 10.3296 10.3296 10.8933 10.8933 11.1280 11.1280 11.8384 11.8384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4748-0.5174 ( 26884 PWs) bands (ev): -41.4761 -41.4761 -41.4761 -41.4761 -22.5870 -22.5870 -22.5870 -22.5870 -21.6662 -21.6662 -21.6662 -21.6662 -20.9831 -20.9831 -20.9831 -20.9831 -19.8618 -19.8618 -19.8618 -19.8618 -18.9430 -18.9430 -18.9430 -18.9430 -18.0523 -18.0523 -18.0523 -18.0523 -9.2688 -9.2688 -9.2688 -9.2688 -7.6278 -7.6278 -7.6278 -7.6278 -7.2193 -7.2193 -7.2193 -7.2193 -5.5897 -5.5897 -5.5886 -5.5886 -5.2864 -5.2864 -5.2833 -5.2833 -4.8567 -4.8567 -4.8538 -4.8538 -4.3741 -4.3741 -4.3735 -4.3735 -4.1083 -4.1083 -4.1061 -4.1061 -3.1586 -3.1586 -3.1585 -3.1585 -2.9686 -2.9686 -2.9669 -2.9669 -2.3069 -2.3069 -2.3067 -2.3067 -1.9206 -1.9206 -1.9203 -1.9203 -1.7452 -1.7452 -1.7385 -1.7385 -1.7136 -1.7136 -1.7070 -1.7070 -1.4735 -1.4735 -1.4724 -1.4724 -0.5648 -0.5648 -0.5644 -0.5644 -0.2282 -0.2282 -0.2278 -0.2278 -0.0996 -0.0996 -0.0991 -0.0991 0.8056 0.8056 0.8056 0.8056 4.7544 4.7544 4.7545 4.7545 8.3180 8.3180 8.3180 8.3180 9.6335 9.6335 9.6340 9.6340 10.6700 10.6700 10.6709 10.6709 11.6251 11.6251 11.6254 11.6254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1279-0.0000 ( 26864 PWs) bands (ev): -41.4783 -41.4783 -41.4738 -41.4738 -22.6238 -22.6238 -22.5481 -22.5481 -21.6930 -21.6930 -21.6478 -21.6478 -21.0014 -21.0014 -20.9555 -20.9555 -19.9059 -19.9059 -19.8068 -19.8068 -18.9627 -18.9627 -18.9418 -18.9418 -18.0618 -18.0618 -18.0355 -18.0355 -9.3086 -9.3086 -9.2664 -9.2664 -7.6013 -7.6013 -7.5917 -7.5917 -7.3893 -7.3893 -7.0794 -7.0794 -5.8648 -5.8648 -5.5800 -5.5800 -5.3626 -5.3626 -5.2581 -5.2581 -4.7297 -4.7297 -4.7067 -4.7067 -4.5456 -4.5456 -4.1766 -4.1766 -4.1614 -4.1614 -3.8324 -3.8324 -3.4631 -3.4631 -3.2028 -3.2028 -2.8509 -2.8509 -2.7696 -2.7696 -2.4448 -2.4448 -2.2972 -2.2972 -2.1411 -2.1411 -1.9883 -1.9883 -1.7701 -1.7701 -1.6180 -1.6180 -1.5922 -1.5922 -1.5729 -1.5729 -1.4144 -1.4144 -1.2529 -1.2529 -0.7440 -0.7440 -0.4588 -0.4588 -0.3063 -0.3063 -0.0824 -0.0824 -0.0491 -0.0491 0.0211 0.0211 0.4432 0.4432 0.6536 0.6536 4.6503 4.6503 4.8091 4.8091 8.2528 8.2528 8.3487 8.3487 8.4514 8.4514 10.4811 10.4811 10.7731 10.7731 10.8422 10.8422 11.2503 11.2503 12.0256 12.1864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1279 0.2587 ( 26860 PWs) bands (ev): -41.4776 -41.4776 -41.4745 -41.4745 -22.6127 -22.6127 -22.5593 -22.5593 -21.6863 -21.6863 -21.6543 -21.6543 -20.9938 -20.9938 -20.9613 -20.9613 -19.8938 -19.8938 -19.8237 -19.8237 -18.9582 -18.9582 -18.9433 -18.9433 -18.0596 -18.0596 -18.0410 -18.0410 -9.2933 -9.2933 -9.2631 -9.2631 -7.5920 -7.5920 -7.5853 -7.5853 -7.3455 -7.3455 -7.1273 -7.1273 -5.8027 -5.8027 -5.5345 -5.5345 -5.4544 -5.4544 -5.3086 -5.3086 -4.7454 -4.7454 -4.6571 -4.6571 -4.4884 -4.4884 -4.2212 -4.2212 -4.1455 -4.1455 -3.9435 -3.9435 -3.2994 -3.2994 -3.1543 -3.1543 -2.9078 -2.9078 -2.8372 -2.8372 -2.4047 -2.4047 -2.2613 -2.2613 -2.1958 -2.1958 -2.0046 -2.0046 -1.7408 -1.7408 -1.6701 -1.6701 -1.6231 -1.6231 -1.5823 -1.5823 -1.4638 -1.4638 -1.3900 -1.3900 -0.6935 -0.6935 -0.5180 -0.5180 -0.2474 -0.2474 -0.1123 -0.1123 -0.1016 -0.1016 -0.0489 -0.0489 0.6208 0.6208 0.7628 0.7628 4.6950 4.6950 4.8073 4.8073 8.3235 8.3235 8.3901 8.3901 8.4621 8.4621 9.7221 9.7221 11.0085 11.0085 11.3569 11.3569 11.7287 11.7287 12.0728 12.0728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1279-0.5174 ( 26880 PWs) bands (ev): -41.4761 -41.4761 -41.4761 -41.4761 -22.5860 -22.5860 -22.5860 -22.5860 -21.6703 -21.6703 -21.6703 -21.6703 -20.9766 -20.9766 -20.9766 -20.9766 -19.8612 -19.8612 -19.8612 -19.8612 -18.9492 -18.9492 -18.9492 -18.9492 -18.0520 -18.0520 -18.0520 -18.0520 -9.2689 -9.2689 -9.2689 -9.2689 -7.5806 -7.5806 -7.5805 -7.5805 -7.2385 -7.2385 -7.2385 -7.2385 -5.6443 -5.6443 -5.6428 -5.6428 -5.4232 -5.4232 -5.4203 -5.4203 -4.6945 -4.6945 -4.6921 -4.6921 -4.3494 -4.3494 -4.3477 -4.3477 -4.0713 -4.0713 -4.0673 -4.0673 -3.0513 -3.0513 -3.0509 -3.0509 -3.0226 -3.0226 -3.0206 -3.0206 -2.3147 -2.3147 -2.3146 -2.3146 -2.1225 -2.1225 -2.1218 -2.1218 -1.6959 -1.6959 -1.6946 -1.6946 -1.6423 -1.6423 -1.6411 -1.6411 -1.5047 -1.5047 -1.5018 -1.5018 -0.6064 -0.6064 -0.6057 -0.6057 -0.1605 -0.1605 -0.1582 -0.1582 -0.1385 -0.1385 -0.1359 -0.1359 0.8135 0.8135 0.8136 0.8136 4.7728 4.7728 4.7730 4.7730 8.3375 8.3375 8.3376 8.3376 8.9524 8.9524 8.9526 8.9526 11.6200 11.6200 11.6214 11.6214 11.8148 11.8148 11.8149 11.8149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3653-0.0000 ( 26907 PWs) bands (ev): -41.4783 -41.4783 -41.4738 -41.4738 -22.6221 -22.6221 -22.5535 -22.5535 -21.6909 -21.6909 -21.6425 -21.6425 -20.9900 -20.9900 -20.9752 -20.9752 -19.8837 -19.8837 -19.8290 -19.8290 -18.9535 -18.9535 -18.9425 -18.9425 -18.0580 -18.0580 -18.0403 -18.0403 -9.2934 -9.2934 -9.2829 -9.2829 -7.6401 -7.6401 -7.6164 -7.6164 -7.3637 -7.3637 -7.0800 -7.0800 -5.7541 -5.7541 -5.4341 -5.4341 -5.3792 -5.3792 -5.3262 -5.3262 -4.8312 -4.8312 -4.7450 -4.7450 -4.6115 -4.6115 -4.1480 -4.1480 -4.1209 -4.1209 -4.0358 -4.0358 -3.2327 -3.2327 -3.1808 -3.1808 -3.0837 -3.0837 -2.7830 -2.7830 -2.4178 -2.4178 -2.1570 -2.1570 -2.1194 -2.1194 -1.7948 -1.7948 -1.7593 -1.7593 -1.6703 -1.6703 -1.6606 -1.6606 -1.6348 -1.6348 -1.3940 -1.3940 -1.2733 -1.2733 -0.7291 -0.7291 -0.4620 -0.4620 -0.3498 -0.3498 -0.1717 -0.1717 0.0067 0.0067 0.0639 0.0639 0.4953 0.4953 0.6586 0.6586 4.6096 4.6096 4.7871 4.7871 8.3506 8.3506 8.4431 8.4431 8.8551 8.8551 10.3092 10.3092 10.7050 10.7050 10.7930 10.7930 11.0845 11.0845 11.6654 11.6654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3653 0.2587 ( 26858 PWs) bands (ev): -41.4776 -41.4776 -41.4745 -41.4745 -22.6121 -22.6121 -22.5636 -22.5636 -21.6836 -21.6836 -21.6493 -21.6493 -20.9867 -20.9867 -20.9763 -20.9763 -19.8785 -19.8785 -19.8398 -19.8398 -18.9504 -18.9504 -18.9427 -18.9427 -18.0570 -18.0570 -18.0445 -18.0445 -9.2823 -9.2823 -9.2750 -9.2750 -7.6280 -7.6280 -7.6111 -7.6111 -7.3240 -7.3240 -7.1238 -7.1238 -5.7076 -5.7076 -5.4493 -5.4493 -5.4121 -5.4121 -5.3366 -5.3366 -4.8289 -4.8289 -4.7600 -4.7600 -4.5262 -4.5262 -4.2056 -4.2056 -4.1257 -4.1257 -4.0369 -4.0369 -3.2128 -3.2128 -3.1173 -3.1173 -3.0978 -3.0978 -2.8434 -2.8434 -2.3912 -2.3912 -2.2123 -2.2123 -2.0728 -2.0728 -1.7878 -1.7878 -1.7774 -1.7774 -1.7192 -1.7192 -1.6923 -1.6923 -1.6748 -1.6748 -1.4113 -1.4113 -1.3769 -1.3769 -0.6721 -0.6721 -0.5072 -0.5072 -0.3125 -0.3125 -0.1809 -0.1809 -0.0433 -0.0433 -0.0156 -0.0156 0.6472 0.6472 0.7571 0.7571 4.6653 4.6653 4.7903 4.7903 8.3308 8.3308 8.3810 8.3810 9.0320 9.0320 10.1236 10.1236 10.5184 10.5184 10.9664 10.9664 11.4203 11.4203 11.7034 11.7034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3653-0.5174 ( 26852 PWs) bands (ev): -41.4761 -41.4761 -41.4761 -41.4761 -22.5879 -22.5879 -22.5879 -22.5879 -21.6662 -21.6662 -21.6662 -21.6662 -20.9804 -20.9804 -20.9804 -20.9804 -19.8619 -19.8619 -19.8619 -19.8619 -18.9451 -18.9451 -18.9451 -18.9451 -18.0524 -18.0524 -18.0524 -18.0524 -9.2692 -9.2692 -9.2692 -9.2692 -7.6106 -7.6106 -7.6106 -7.6106 -7.2259 -7.2259 -7.2259 -7.2259 -5.5899 -5.5899 -5.5864 -5.5864 -5.3726 -5.3726 -5.3667 -5.3667 -4.8010 -4.8010 -4.7957 -4.7957 -4.3648 -4.3648 -4.3645 -4.3645 -4.0783 -4.0783 -4.0724 -4.0724 -3.1505 -3.1505 -3.1496 -3.1496 -2.9831 -2.9831 -2.9770 -2.9770 -2.3174 -2.3174 -2.3164 -2.3164 -1.9393 -1.9393 -1.9382 -1.9382 -1.7551 -1.7551 -1.7493 -1.7493 -1.7277 -1.7277 -1.7197 -1.7197 -1.4375 -1.4375 -1.4295 -1.4295 -0.5866 -0.5866 -0.5849 -0.5849 -0.2309 -0.2309 -0.2285 -0.2285 -0.0908 -0.0908 -0.0881 -0.0881 0.8102 0.8102 0.8102 0.8102 4.7575 4.7575 4.7577 4.7577 8.3195 8.3195 8.3196 8.3196 9.4809 9.4809 9.4815 9.4815 10.9576 10.9576 10.9584 10.9584 11.6061 11.6061 11.6067 11.6067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6026-0.0000 ( 26900 PWs) bands (ev): -41.4783 -41.4783 -41.4738 -41.4738 -22.6156 -22.6156 -22.5555 -22.5555 -21.6908 -21.6908 -21.6425 -21.6425 -21.0002 -21.0002 -20.9792 -20.9792 -19.8644 -19.8644 -19.8479 -19.8479 -18.9582 -18.9582 -18.9246 -18.9246 -18.0753 -18.0753 -18.0242 -18.0242 -9.3168 -9.3168 -9.2615 -9.2615 -7.6836 -7.6836 -7.6564 -7.6564 -7.2818 -7.2818 -7.1325 -7.1325 -5.5403 -5.5403 -5.4852 -5.4852 -5.3123 -5.3123 -5.2285 -5.2285 -4.9355 -4.9355 -4.9190 -4.9190 -4.5360 -4.5360 -4.2539 -4.2539 -4.1177 -4.1177 -4.0906 -4.0906 -3.3837 -3.3837 -3.0968 -3.0968 -2.9694 -2.9694 -2.7680 -2.7680 -2.3540 -2.3540 -2.1819 -2.1819 -1.9679 -1.9679 -1.9441 -1.9441 -1.7772 -1.7772 -1.7195 -1.7195 -1.6990 -1.6990 -1.5978 -1.5978 -1.4128 -1.4128 -1.3068 -1.3068 -0.5851 -0.5851 -0.4844 -0.4844 -0.3061 -0.3061 -0.2868 -0.2868 0.0421 0.0421 0.0996 0.0996 0.5501 0.5501 0.6111 0.6111 4.6104 4.6104 4.7501 4.7501 8.3012 8.3012 8.5057 8.5057 9.3114 9.3114 9.8338 9.8338 10.3512 10.3512 11.0786 11.0786 11.2601 11.2601 11.3473 11.3473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6026 0.2587 ( 26903 PWs) bands (ev): -41.4777 -41.4777 -41.4745 -41.4745 -22.6068 -22.6068 -22.5643 -22.5643 -21.6835 -21.6835 -21.6493 -21.6493 -20.9960 -20.9960 -20.9811 -20.9811 -19.8649 -19.8649 -19.8532 -19.8532 -18.9522 -18.9522 -18.9284 -18.9284 -18.0691 -18.0691 -18.0329 -18.0329 -9.2987 -9.2987 -9.2593 -9.2593 -7.6711 -7.6711 -7.6520 -7.6520 -7.2607 -7.2607 -7.1552 -7.1552 -5.5289 -5.5289 -5.4881 -5.4881 -5.3009 -5.3009 -5.2387 -5.2387 -4.9406 -4.9406 -4.9322 -4.9322 -4.4700 -4.4700 -4.2709 -4.2709 -4.1448 -4.1448 -4.1240 -4.1240 -3.3135 -3.3135 -3.0748 -3.0748 -2.9951 -2.9951 -2.8114 -2.8114 -2.3427 -2.3427 -2.2262 -2.2262 -1.9648 -1.9648 -1.9220 -1.9220 -1.8050 -1.8050 -1.7484 -1.7484 -1.7321 -1.7321 -1.6100 -1.6100 -1.4212 -1.4212 -1.3756 -1.3756 -0.5662 -0.5662 -0.4969 -0.4969 -0.3118 -0.3118 -0.2804 -0.2804 -0.0074 -0.0074 0.0161 0.0161 0.6770 0.6770 0.7146 0.7146 4.6648 4.6648 4.7630 4.7630 8.2901 8.2901 8.4245 8.4245 9.4923 9.4923 9.9924 9.9924 10.5813 10.5813 10.6277 10.6277 10.8071 10.8071 11.8208 11.8208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6026-0.5174 ( 26870 PWs) bands (ev): -41.4761 -41.4761 -41.4761 -41.4761 -22.5855 -22.5855 -22.5855 -22.5855 -21.6662 -21.6662 -21.6662 -21.6662 -20.9874 -20.9874 -20.9874 -20.9874 -19.8619 -19.8619 -19.8619 -19.8619 -18.9392 -18.9392 -18.9392 -18.9392 -18.0523 -18.0523 -18.0523 -18.0523 -9.2688 -9.2688 -9.2688 -9.2688 -7.6529 -7.6529 -7.6529 -7.6529 -7.2087 -7.2087 -7.2087 -7.2087 -5.5060 -5.5060 -5.5033 -5.5033 -5.2714 -5.2714 -5.2668 -5.2668 -4.9463 -4.9463 -4.9417 -4.9417 -4.3508 -4.3508 -4.3482 -4.3482 -4.1630 -4.1630 -4.1601 -4.1601 -3.1723 -3.1723 -3.1713 -3.1713 -2.9167 -2.9167 -2.9118 -2.9118 -2.3027 -2.3027 -2.3019 -2.3019 -1.9128 -1.9128 -1.9124 -1.9124 -1.8566 -1.8566 -1.8546 -1.8546 -1.6665 -1.6665 -1.6644 -1.6644 -1.4304 -1.4304 -1.4227 -1.4227 -0.5330 -0.5330 -0.5315 -0.5315 -0.2892 -0.2892 -0.2869 -0.2869 -0.0567 -0.0567 -0.0544 -0.0544 0.7948 0.7948 0.7949 0.7949 4.7478 4.7478 4.7480 4.7480 8.3136 8.3136 8.3136 8.3136 9.9577 9.9577 9.9582 9.9582 10.3617 10.3617 10.3627 10.3627 11.3693 11.3693 11.3695 11.3695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3469 0.0000 ( 26898 PWs) bands (ev): -41.4783 -41.4783 -41.4738 -41.4738 -22.6136 -22.6136 -22.5511 -22.5511 -21.6930 -21.6930 -21.6478 -21.6478 -21.0139 -21.0139 -20.9658 -20.9658 -19.8928 -19.8928 -19.8192 -19.8192 -18.9646 -18.9646 -18.9186 -18.9186 -18.0828 -18.0828 -18.0164 -18.0164 -9.3298 -9.3298 -9.2484 -9.2484 -7.6765 -7.6765 -7.6541 -7.6541 -7.2370 -7.2370 -7.1848 -7.1848 -5.6488 -5.6488 -5.4444 -5.4444 -5.3329 -5.3329 -5.1648 -5.1648 -4.9102 -4.9102 -4.8857 -4.8857 -4.4687 -4.4687 -4.3527 -4.3527 -4.0986 -4.0986 -3.9749 -3.9749 -3.5724 -3.5724 -3.0293 -3.0293 -2.8582 -2.8582 -2.7300 -2.7300 -2.3460 -2.3460 -2.1781 -2.1781 -2.0979 -2.0979 -2.0092 -2.0092 -1.9367 -1.9367 -1.6660 -1.6660 -1.6385 -1.6385 -1.5906 -1.5906 -1.4352 -1.4352 -1.3134 -1.3134 -0.5661 -0.5661 -0.4377 -0.4377 -0.3344 -0.3344 -0.1690 -0.1690 0.0190 0.0190 0.0733 0.0733 0.4955 0.4955 0.6145 0.6145 4.6551 4.6551 4.7438 4.7438 8.2862 8.2862 8.5344 8.5344 8.5453 8.5453 10.1649 10.1649 10.6234 10.6234 11.0303 11.0303 11.1272 11.1272 11.6455 11.6455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3469 0.2587 ( 26869 PWs) bands (ev): -41.4776 -41.4776 -41.4745 -41.4745 -22.6044 -22.6044 -22.5602 -22.5602 -21.6864 -21.6864 -21.6544 -21.6544 -21.0060 -21.0060 -20.9718 -20.9718 -19.8846 -19.8846 -19.8325 -19.8325 -18.9569 -18.9569 -18.9244 -18.9244 -18.0742 -18.0742 -18.0272 -18.0272 -9.3077 -9.3077 -9.2497 -9.2497 -7.6656 -7.6656 -7.6503 -7.6503 -7.2294 -7.2294 -7.1925 -7.1925 -5.6093 -5.6093 -5.4132 -5.4132 -5.3737 -5.3737 -5.1978 -5.1978 -4.9137 -4.9137 -4.8882 -4.8882 -4.4083 -4.4083 -4.3428 -4.3428 -4.1404 -4.1404 -4.1062 -4.1062 -3.3765 -3.3765 -3.0035 -3.0035 -2.8821 -2.8821 -2.8129 -2.8129 -2.3325 -2.3325 -2.2196 -2.2196 -2.1007 -2.1007 -1.9764 -1.9764 -1.9379 -1.9379 -1.7097 -1.7097 -1.6863 -1.6863 -1.5806 -1.5806 -1.4562 -1.4562 -1.3954 -1.3954 -0.5581 -0.5581 -0.4828 -0.4828 -0.2795 -0.2795 -0.1913 -0.1913 -0.0343 -0.0343 -0.0157 -0.0157 0.6411 0.6411 0.7218 0.7218 4.6968 4.6968 4.7593 4.7593 8.2815 8.2815 8.4523 8.4523 8.7287 8.7287 9.9369 9.9369 10.4754 10.4754 11.1825 11.1825 11.5245 11.5245 11.8012 11.8012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3469-0.5174 ( 26884 PWs) bands (ev): -41.4761 -41.4761 -41.4761 -41.4761 -22.5822 -22.5822 -22.5822 -22.5822 -21.6703 -21.6703 -21.6703 -21.6703 -20.9879 -20.9879 -20.9879 -20.9879 -19.8612 -19.8612 -19.8612 -19.8612 -18.9397 -18.9397 -18.9397 -18.9397 -18.0517 -18.0517 -18.0517 -18.0517 -9.2683 -9.2683 -9.2683 -9.2683 -7.6504 -7.6504 -7.6504 -7.6504 -7.2109 -7.2109 -7.2109 -7.2109 -5.5086 -5.5086 -5.5081 -5.5081 -5.2918 -5.2918 -5.2895 -5.2895 -4.9031 -4.9031 -4.9023 -4.9023 -4.3263 -4.3263 -4.3231 -4.3231 -4.2074 -4.2074 -4.2063 -4.2063 -3.0774 -3.0774 -3.0769 -3.0769 -2.9246 -2.9246 -2.9232 -2.9232 -2.2913 -2.2913 -2.2909 -2.2909 -2.0419 -2.0419 -2.0415 -2.0415 -1.8460 -1.8460 -1.8456 -1.8456 -1.6398 -1.6398 -1.6353 -1.6353 -1.4691 -1.4691 -1.4638 -1.4638 -0.5324 -0.5324 -0.5318 -0.5318 -0.2212 -0.2212 -0.2191 -0.2191 -0.0887 -0.0887 -0.0866 -0.0866 0.7880 0.7880 0.7880 0.7880 4.7569 4.7569 4.7570 4.7570 8.3267 8.3267 8.3267 8.3267 9.2213 9.2213 9.2216 9.2216 11.2403 11.2403 11.2408 11.2408 11.4168 11.4168 11.4181 11.4181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1095-0.0000 ( 26843 PWs) bands (ev): -41.4783 -41.4783 -41.4738 -41.4738 -22.6188 -22.6188 -22.5464 -22.5464 -21.6943 -21.6943 -21.6511 -21.6511 -21.0123 -21.0123 -20.9536 -20.9536 -19.9093 -19.9093 -19.8029 -19.8029 -18.9688 -18.9688 -18.9278 -18.9278 -18.0773 -18.0773 -18.0205 -18.0205 -9.3261 -9.3261 -9.2501 -9.2501 -7.6280 -7.6280 -7.6137 -7.6137 -7.3394 -7.3394 -7.1157 -7.1157 -5.7971 -5.7971 -5.5927 -5.5927 -5.2917 -5.2917 -5.2149 -5.2149 -4.7937 -4.7937 -4.7717 -4.7717 -4.4441 -4.4441 -4.2920 -4.2920 -4.1377 -4.1377 -3.8170 -3.8170 -3.5974 -3.5974 -3.1130 -3.1130 -2.8847 -2.8847 -2.6050 -2.6050 -2.3923 -2.3923 -2.3302 -2.3302 -2.1462 -2.1462 -2.0878 -2.0878 -1.8843 -1.8843 -1.6170 -1.6170 -1.5919 -1.5919 -1.5554 -1.5554 -1.4379 -1.4379 -1.2803 -1.2803 -0.6691 -0.6691 -0.4199 -0.4199 -0.3074 -0.3074 -0.0524 -0.0524 -0.0344 -0.0344 0.0017 0.0017 0.4394 0.4394 0.6317 0.6317 4.6754 4.6754 4.7851 4.7851 8.1525 8.1525 8.3042 8.3042 8.5123 8.5123 10.3130 10.3130 10.5114 10.5114 10.7821 10.7821 11.9748 11.9748 11.9806 11.9806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1095 0.2587 ( 26880 PWs) bands (ev): -41.4777 -41.4777 -41.4745 -41.4745 -22.6082 -22.6082 -22.5570 -22.5570 -21.6880 -21.6880 -21.6575 -21.6575 -21.0029 -21.0029 -20.9613 -20.9613 -19.8961 -19.8961 -19.8208 -19.8208 -18.9616 -18.9616 -18.9326 -18.9326 -18.0704 -18.0704 -18.0301 -18.0301 -9.3053 -9.3053 -9.2512 -9.2512 -7.6186 -7.6186 -7.6094 -7.6094 -7.3070 -7.3070 -7.1495 -7.1495 -5.7370 -5.7370 -5.5389 -5.5389 -5.3901 -5.3901 -5.2706 -5.2706 -4.8037 -4.8037 -4.7264 -4.7264 -4.3928 -4.3928 -4.2678 -4.2678 -4.1773 -4.1773 -4.0110 -4.0110 -3.3371 -3.3371 -3.0793 -3.0793 -2.9189 -2.9189 -2.7157 -2.7157 -2.3611 -2.3611 -2.2892 -2.2892 -2.1977 -2.1977 -2.0909 -2.0909 -1.8508 -1.8508 -1.6630 -1.6630 -1.6000 -1.6000 -1.5815 -1.5815 -1.4877 -1.4877 -1.3995 -1.3995 -0.6408 -0.6408 -0.4887 -0.4887 -0.2340 -0.2340 -0.1014 -0.1014 -0.0784 -0.0784 -0.0736 -0.0736 0.6141 0.6141 0.7445 0.7445 4.7122 4.7122 4.7902 4.7902 8.3027 8.3027 8.3367 8.3367 8.4488 8.4488 9.6379 9.6379 10.6657 10.6657 11.6364 11.6364 12.0373 12.0373 12.1134 12.1134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1095-0.5174 ( 26862 PWs) bands (ev): -41.4761 -41.4761 -41.4761 -41.4761 -22.5825 -22.5825 -22.5825 -22.5825 -21.6728 -21.6728 -21.6728 -21.6728 -20.9813 -20.9813 -20.9813 -20.9813 -19.8607 -19.8607 -19.8607 -19.8607 -18.9459 -18.9459 -18.9459 -18.9459 -18.0516 -18.0516 -18.0516 -18.0516 -9.2684 -9.2684 -9.2684 -9.2684 -7.6069 -7.6069 -7.6069 -7.6069 -7.2289 -7.2289 -7.2289 -7.2289 -5.5804 -5.5804 -5.5804 -5.5804 -5.4059 -5.4059 -5.4059 -5.4059 -4.7529 -4.7529 -4.7529 -4.7529 -4.2762 -4.2762 -4.2762 -4.2762 -4.1831 -4.1831 -4.1831 -4.1831 -2.9995 -2.9995 -2.9995 -2.9995 -2.9914 -2.9914 -2.9914 -2.9914 -2.2925 -2.2925 -2.2925 -2.2925 -2.1771 -2.1771 -2.1771 -2.1771 -1.7358 -1.7358 -1.7358 -1.7358 -1.6347 -1.6347 -1.6347 -1.6347 -1.5123 -1.5123 -1.5123 -1.5123 -0.5743 -0.5743 -0.5743 -0.5743 -0.1487 -0.1487 -0.1487 -0.1487 -0.1381 -0.1381 -0.1381 -0.1381 0.7998 0.7998 0.7998 0.7998 4.7725 4.7725 4.7725 4.7725 8.3433 8.3433 8.3433 8.3433 8.8574 8.8574 8.8574 8.8574 11.4087 11.4087 11.4087 11.4087 12.1820 12.1820 12.1820 12.1821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2557-0.0000 ( 26879 PWs) bands (ev): -41.4783 -41.4783 -41.4738 -41.4738 -22.6196 -22.6196 -22.5543 -22.5543 -21.6909 -21.6909 -21.6425 -21.6425 -20.9949 -20.9949 -20.9757 -20.9757 -19.8779 -19.8779 -19.8346 -19.8346 -18.9601 -18.9601 -18.9309 -18.9309 -18.0642 -18.0642 -18.0345 -18.0345 -9.3158 -9.3158 -9.2613 -9.2613 -7.6486 -7.6486 -7.6391 -7.6391 -7.2827 -7.2827 -7.1612 -7.1612 -5.6903 -5.6903 -5.4904 -5.4904 -5.3528 -5.3528 -5.2243 -5.2243 -4.8472 -4.8472 -4.8143 -4.8143 -4.5767 -4.5767 -4.1908 -4.1908 -4.1549 -4.1549 -4.0480 -4.0480 -3.2979 -3.2979 -3.0710 -3.0710 -3.0380 -3.0380 -2.8845 -2.8845 -2.3748 -2.3748 -2.1726 -2.1726 -2.0681 -2.0681 -1.9022 -1.9022 -1.7734 -1.7734 -1.6781 -1.6781 -1.6249 -1.6249 -1.5904 -1.5904 -1.4147 -1.4147 -1.2777 -1.2777 -0.6358 -0.6358 -0.5093 -0.5093 -0.3097 -0.3097 -0.2150 -0.2150 0.0252 0.0252 0.0566 0.0566 0.5156 0.5156 0.6327 0.6327 4.6382 4.6382 4.7468 4.7468 8.3178 8.3178 8.4815 8.4815 8.9977 8.9977 10.1159 10.1159 10.6024 10.6024 10.8885 10.8885 11.2459 11.2459 11.4539 11.4539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2557 0.2587 ( 26874 PWs) bands (ev): -41.4776 -41.4776 -41.4745 -41.4745 -22.6101 -22.6101 -22.5638 -22.5638 -21.6836 -21.6836 -21.6493 -21.6493 -20.9910 -20.9910 -20.9774 -20.9774 -19.8744 -19.8744 -19.8437 -19.8437 -18.9546 -18.9546 -18.9339 -18.9339 -18.0613 -18.0613 -18.0403 -18.0403 -9.2981 -9.2981 -9.2592 -9.2592 -7.6390 -7.6390 -7.6329 -7.6329 -7.2636 -7.2636 -7.1777 -7.1777 -5.6611 -5.6611 -5.5176 -5.5176 -5.3323 -5.3323 -5.2417 -5.2417 -4.8525 -4.8525 -4.8365 -4.8365 -4.5086 -4.5086 -4.2405 -4.2405 -4.1495 -4.1495 -4.0650 -4.0650 -3.2538 -3.2538 -3.0863 -3.0863 -3.0227 -3.0227 -2.9084 -2.9084 -2.3594 -2.3594 -2.2195 -2.2195 -2.0308 -2.0308 -1.8613 -1.8613 -1.7969 -1.7969 -1.7241 -1.7241 -1.6504 -1.6504 -1.6220 -1.6220 -1.4485 -1.4485 -1.3864 -1.3864 -0.6075 -0.6075 -0.5270 -0.5270 -0.2826 -0.2826 -0.2191 -0.2191 -0.0398 -0.0398 -0.0197 -0.0197 0.6607 0.6607 0.7370 0.7370 4.6853 4.6853 4.7613 4.7613 8.3046 8.3046 8.4094 8.4094 9.1759 9.1759 10.2314 10.2314 10.3296 10.3296 10.8933 10.8933 11.1280 11.1280 11.8383 11.8384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2557-0.5174 ( 26884 PWs) bands (ev): -41.4761 -41.4761 -41.4761 -41.4761 -22.5870 -22.5870 -22.5870 -22.5870 -21.6662 -21.6662 -21.6662 -21.6662 -20.9831 -20.9831 -20.9831 -20.9831 -19.8618 -19.8618 -19.8618 -19.8618 -18.9430 -18.9430 -18.9430 -18.9430 -18.0523 -18.0523 -18.0523 -18.0523 -9.2688 -9.2688 -9.2688 -9.2688 -7.6278 -7.6278 -7.6278 -7.6278 -7.2193 -7.2193 -7.2193 -7.2193 -5.5897 -5.5897 -5.5886 -5.5886 -5.2864 -5.2864 -5.2833 -5.2833 -4.8567 -4.8567 -4.8538 -4.8538 -4.3741 -4.3741 -4.3735 -4.3735 -4.1083 -4.1083 -4.1061 -4.1061 -3.1586 -3.1586 -3.1585 -3.1585 -2.9686 -2.9686 -2.9669 -2.9669 -2.3069 -2.3069 -2.3067 -2.3067 -1.9206 -1.9206 -1.9203 -1.9203 -1.7452 -1.7452 -1.7385 -1.7385 -1.7136 -1.7136 -1.7070 -1.7070 -1.4735 -1.4735 -1.4724 -1.4724 -0.5648 -0.5648 -0.5644 -0.5644 -0.2282 -0.2282 -0.2278 -0.2278 -0.0996 -0.0996 -0.0991 -0.0991 0.8056 0.8056 0.8056 0.8056 4.7544 4.7544 4.7545 4.7545 8.3180 8.3180 8.3180 8.3180 9.6335 9.6335 9.6340 9.6340 10.6700 10.6700 10.6709 10.6709 11.6251 11.6251 11.6254 11.6254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4931-0.0000 ( 26900 PWs) bands (ev): -41.4783 -41.4783 -41.4738 -41.4738 -22.6156 -22.6156 -22.5555 -22.5555 -21.6908 -21.6908 -21.6425 -21.6425 -21.0002 -21.0002 -20.9792 -20.9792 -19.8644 -19.8644 -19.8479 -19.8479 -18.9582 -18.9582 -18.9246 -18.9246 -18.0753 -18.0753 -18.0242 -18.0242 -9.3168 -9.3168 -9.2615 -9.2615 -7.6836 -7.6836 -7.6564 -7.6564 -7.2818 -7.2818 -7.1325 -7.1325 -5.5403 -5.5403 -5.4852 -5.4852 -5.3123 -5.3123 -5.2285 -5.2285 -4.9355 -4.9355 -4.9190 -4.9190 -4.5360 -4.5360 -4.2539 -4.2539 -4.1177 -4.1177 -4.0906 -4.0906 -3.3837 -3.3837 -3.0968 -3.0968 -2.9694 -2.9694 -2.7680 -2.7680 -2.3540 -2.3540 -2.1819 -2.1819 -1.9679 -1.9679 -1.9441 -1.9441 -1.7772 -1.7772 -1.7195 -1.7195 -1.6990 -1.6990 -1.5978 -1.5978 -1.4128 -1.4128 -1.3068 -1.3068 -0.5851 -0.5851 -0.4844 -0.4844 -0.3061 -0.3061 -0.2868 -0.2868 0.0421 0.0421 0.0996 0.0996 0.5501 0.5501 0.6111 0.6111 4.6104 4.6104 4.7501 4.7501 8.3012 8.3012 8.5057 8.5057 9.3114 9.3114 9.8338 9.8338 10.3512 10.3512 11.0786 11.0786 11.2601 11.2601 11.3473 11.3473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4931 0.2587 ( 26903 PWs) bands (ev): -41.4777 -41.4777 -41.4745 -41.4745 -22.6068 -22.6068 -22.5643 -22.5643 -21.6835 -21.6835 -21.6493 -21.6493 -20.9960 -20.9960 -20.9811 -20.9811 -19.8649 -19.8649 -19.8532 -19.8532 -18.9522 -18.9522 -18.9284 -18.9284 -18.0691 -18.0691 -18.0329 -18.0329 -9.2987 -9.2987 -9.2593 -9.2593 -7.6711 -7.6711 -7.6520 -7.6520 -7.2607 -7.2607 -7.1552 -7.1552 -5.5289 -5.5289 -5.4881 -5.4881 -5.3009 -5.3009 -5.2387 -5.2387 -4.9406 -4.9406 -4.9322 -4.9322 -4.4700 -4.4700 -4.2709 -4.2709 -4.1448 -4.1448 -4.1240 -4.1240 -3.3135 -3.3135 -3.0748 -3.0748 -2.9951 -2.9951 -2.8114 -2.8114 -2.3427 -2.3427 -2.2262 -2.2262 -1.9648 -1.9648 -1.9220 -1.9220 -1.8050 -1.8050 -1.7484 -1.7484 -1.7321 -1.7321 -1.6100 -1.6100 -1.4212 -1.4212 -1.3756 -1.3756 -0.5662 -0.5662 -0.4969 -0.4969 -0.3118 -0.3118 -0.2804 -0.2804 -0.0074 -0.0074 0.0161 0.0161 0.6770 0.6770 0.7146 0.7146 4.6648 4.6648 4.7630 4.7630 8.2901 8.2901 8.4245 8.4245 9.4923 9.4923 9.9924 9.9924 10.5813 10.5813 10.6277 10.6277 10.8071 10.8071 11.8208 11.8208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4931-0.5174 ( 26870 PWs) bands (ev): -41.4761 -41.4761 -41.4761 -41.4761 -22.5855 -22.5855 -22.5855 -22.5855 -21.6662 -21.6662 -21.6662 -21.6662 -20.9874 -20.9874 -20.9874 -20.9874 -19.8619 -19.8619 -19.8619 -19.8619 -18.9392 -18.9392 -18.9392 -18.9392 -18.0523 -18.0523 -18.0523 -18.0523 -9.2688 -9.2688 -9.2688 -9.2688 -7.6529 -7.6529 -7.6529 -7.6529 -7.2087 -7.2087 -7.2087 -7.2087 -5.5060 -5.5060 -5.5033 -5.5033 -5.2714 -5.2714 -5.2668 -5.2668 -4.9463 -4.9463 -4.9417 -4.9417 -4.3508 -4.3508 -4.3482 -4.3482 -4.1630 -4.1630 -4.1601 -4.1601 -3.1723 -3.1723 -3.1713 -3.1713 -2.9167 -2.9167 -2.9118 -2.9118 -2.3027 -2.3027 -2.3019 -2.3019 -1.9128 -1.9128 -1.9124 -1.9124 -1.8566 -1.8566 -1.8546 -1.8546 -1.6665 -1.6665 -1.6644 -1.6644 -1.4304 -1.4304 -1.4227 -1.4227 -0.5330 -0.5330 -0.5315 -0.5315 -0.2892 -0.2892 -0.2869 -0.2869 -0.0567 -0.0567 -0.0544 -0.0544 0.7948 0.7948 0.7949 0.7949 4.7478 4.7478 4.7480 4.7480 8.3136 8.3136 8.3136 8.3136 9.9577 9.9577 9.9582 9.9582 10.3617 10.3617 10.3627 10.3627 11.3693 11.3693 11.3695 11.3695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7305-0.0000 ( 26869 PWs) bands (ev): -41.4783 -41.4783 -41.4738 -41.4738 -22.6065 -22.6065 -22.5537 -22.5537 -21.6931 -21.6931 -21.6478 -21.6478 -21.0209 -21.0209 -20.9729 -20.9729 -19.8823 -19.8823 -19.8292 -19.8292 -18.9604 -18.9604 -18.9097 -18.9097 -18.0926 -18.0926 -18.0077 -18.0077 -9.3314 -9.3314 -9.2488 -9.2488 -7.7223 -7.7223 -7.6887 -7.6887 -7.2482 -7.2482 -7.1243 -7.1243 -5.4123 -5.4123 -5.3952 -5.3952 -5.2854 -5.2854 -5.1165 -5.1165 -5.0823 -5.0823 -5.0325 -5.0325 -4.4791 -4.4791 -4.4234 -4.4234 -4.0804 -4.0804 -4.0206 -4.0206 -3.6291 -3.6291 -3.0760 -3.0760 -2.7094 -2.7094 -2.6622 -2.6622 -2.2931 -2.2931 -2.2092 -2.2092 -2.0275 -2.0275 -1.9296 -1.9296 -1.8597 -1.8597 -1.8442 -1.8442 -1.8028 -1.8028 -1.5892 -1.5892 -1.4306 -1.4306 -1.3646 -1.3646 -0.4587 -0.4587 -0.4228 -0.4228 -0.3664 -0.3664 -0.2256 -0.2256 0.0243 0.0243 0.1478 0.1478 0.5358 0.5358 0.5924 0.5924 4.6107 4.6107 4.7484 4.7484 8.2711 8.2711 8.5617 8.5617 8.8082 8.8082 9.8135 9.8135 10.6719 10.6719 11.0736 11.0736 11.1932 11.1932 11.3436 11.3436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7305 0.2587 ( 26895 PWs) bands (ev): -41.4777 -41.4777 -41.4745 -41.4745 -22.5986 -22.5986 -22.5613 -22.5613 -21.6864 -21.6864 -21.6544 -21.6544 -21.0129 -21.0129 -20.9788 -20.9788 -19.8774 -19.8774 -19.8397 -19.8397 -18.9523 -18.9523 -18.9164 -18.9164 -18.0810 -18.0810 -18.0209 -18.0209 -9.3086 -9.3086 -9.2498 -9.2498 -7.7091 -7.7091 -7.6856 -7.6856 -7.2335 -7.2335 -7.1462 -7.1462 -5.3924 -5.3924 -5.3537 -5.3537 -5.3017 -5.3017 -5.1570 -5.1570 -5.0721 -5.0721 -5.0362 -5.0362 -4.4704 -4.4704 -4.3662 -4.3662 -4.2211 -4.2211 -4.0735 -4.0735 -3.4184 -3.4184 -3.0101 -3.0101 -2.8095 -2.8095 -2.7177 -2.7177 -2.2909 -2.2909 -2.2419 -2.2419 -2.0379 -2.0379 -1.9986 -1.9986 -1.9012 -1.9012 -1.8832 -1.8832 -1.7404 -1.7404 -1.5668 -1.5668 -1.4332 -1.4332 -1.3949 -1.3949 -0.4704 -0.4704 -0.4631 -0.4631 -0.3193 -0.3193 -0.2505 -0.2505 -0.0198 -0.0198 0.0528 0.0528 0.6542 0.6542 0.6969 0.6969 4.6641 4.6641 4.7616 4.7616 8.2663 8.2663 8.4678 8.4678 8.9790 8.9790 10.0980 10.0980 10.1345 10.1345 11.0800 11.0800 11.2853 11.2853 11.8592 11.8592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7305-0.5174 ( 26876 PWs) bands (ev): -41.4761 -41.4761 -41.4761 -41.4761 -22.5798 -22.5798 -22.5798 -22.5798 -21.6703 -21.6703 -21.6703 -21.6703 -20.9948 -20.9948 -20.9948 -20.9948 -19.8613 -19.8613 -19.8613 -19.8613 -18.9336 -18.9336 -18.9336 -18.9336 -18.0517 -18.0517 -18.0517 -18.0517 -9.2683 -9.2683 -9.2683 -9.2683 -7.6890 -7.6890 -7.6890 -7.6890 -7.1935 -7.1935 -7.1935 -7.1935 -5.3494 -5.3494 -5.3455 -5.3455 -5.2539 -5.2539 -5.2489 -5.2489 -5.0534 -5.0534 -5.0495 -5.0495 -4.4166 -4.4166 -4.4121 -4.4121 -4.1949 -4.1949 -4.1945 -4.1945 -3.0922 -3.0922 -3.0911 -3.0911 -2.8464 -2.8464 -2.8424 -2.8424 -2.2838 -2.2838 -2.2835 -2.2835 -2.0039 -2.0039 -1.9996 -1.9996 -1.9958 -1.9958 -1.9935 -1.9935 -1.6086 -1.6086 -1.6068 -1.6068 -1.4273 -1.4273 -1.4215 -1.4215 -0.4857 -0.4857 -0.4845 -0.4845 -0.2780 -0.2780 -0.2756 -0.2756 -0.0458 -0.0458 -0.0435 -0.0435 0.7702 0.7702 0.7702 0.7702 4.7464 4.7464 4.7466 4.7466 8.3189 8.3189 8.3189 8.3189 9.4438 9.4438 9.4442 9.4442 10.9404 10.9404 10.9408 10.9408 11.2473 11.2473 11.2489 11.2489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2190 0.0000 ( 26863 PWs) bands (ev): -41.4783 -41.4783 -41.4738 -41.4738 -22.6053 -22.6053 -22.5509 -22.5509 -21.6945 -21.6945 -21.6511 -21.6511 -21.0262 -21.0262 -20.9677 -20.9677 -19.8944 -19.8944 -19.8170 -19.8170 -18.9635 -18.9635 -18.9069 -18.9069 -18.0957 -18.0957 -18.0045 -18.0045 -9.3377 -9.3377 -9.2425 -9.2425 -7.7182 -7.7182 -7.6870 -7.6870 -7.2130 -7.2130 -7.1645 -7.1645 -5.4954 -5.4954 -5.4331 -5.4331 -5.2329 -5.2329 -5.1015 -5.1015 -5.0139 -5.0139 -4.9946 -4.9946 -4.5567 -4.5567 -4.3818 -4.3818 -4.0234 -4.0234 -4.0076 -4.0076 -3.6989 -3.6989 -3.0435 -3.0435 -2.7104 -2.7104 -2.6052 -2.6052 -2.2986 -2.2986 -2.1939 -2.1939 -2.0594 -2.0594 -2.0323 -2.0323 -1.9919 -1.9919 -1.7865 -1.7865 -1.7230 -1.7230 -1.6063 -1.6063 -1.4464 -1.4464 -1.3683 -1.3683 -0.4891 -0.4891 -0.3805 -0.3805 -0.3554 -0.3554 -0.1295 -0.1295 -0.0196 -0.0196 0.1363 0.1363 0.4892 0.4892 0.6076 0.6076 4.6364 4.6364 4.7461 4.7461 8.2659 8.2659 8.5189 8.5189 8.5754 8.5754 9.7932 9.7932 10.5761 10.5761 10.9666 10.9666 11.4280 11.4280 11.8448 11.8448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2190 0.2587 ( 26855 PWs) bands (ev): -41.4776 -41.4776 -41.4745 -41.4745 -22.5971 -22.5971 -22.5587 -22.5587 -21.6882 -21.6882 -21.6575 -21.6575 -21.0168 -21.0168 -20.9753 -20.9753 -19.8857 -19.8857 -19.8308 -19.8308 -18.9546 -18.9546 -18.9145 -18.9145 -18.0830 -18.0830 -18.0185 -18.0185 -9.3129 -9.3129 -9.2451 -9.2451 -7.7059 -7.7059 -7.6842 -7.6842 -7.2090 -7.2090 -7.1748 -7.1748 -5.4587 -5.4587 -5.3800 -5.3800 -5.2721 -5.2721 -5.1420 -5.1420 -5.0281 -5.0281 -4.9902 -4.9902 -4.5307 -4.5307 -4.3197 -4.3197 -4.2268 -4.2268 -4.0730 -4.0730 -3.4135 -3.4135 -2.9822 -2.9822 -2.7555 -2.7555 -2.7221 -2.7221 -2.2912 -2.2912 -2.2275 -2.2275 -2.0972 -2.0972 -2.0435 -2.0435 -1.9806 -1.9806 -1.8585 -1.8585 -1.7172 -1.7172 -1.5678 -1.5678 -1.4517 -1.4517 -1.4133 -1.4133 -0.4972 -0.4972 -0.4496 -0.4496 -0.2803 -0.2803 -0.1488 -0.1488 -0.0722 -0.0722 0.0343 0.0343 0.6247 0.6247 0.7084 0.7084 4.6825 4.6825 4.7604 4.7604 8.2650 8.2650 8.4824 8.4824 8.6905 8.6905 9.8596 9.8596 10.1175 10.1175 11.5229 11.5229 11.8314 11.8316 11.9154 11.9155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2190-0.5174 ( 26906 PWs) bands (ev): -41.4761 -41.4761 -41.4761 -41.4761 -22.5777 -22.5777 -22.5777 -22.5777 -21.6729 -21.6729 -21.6729 -21.6729 -20.9951 -20.9951 -20.9951 -20.9951 -19.8609 -19.8609 -19.8609 -19.8609 -18.9339 -18.9339 -18.9339 -18.9339 -18.0514 -18.0514 -18.0514 -18.0514 -9.2680 -9.2680 -9.2680 -9.2680 -7.6873 -7.6873 -7.6873 -7.6873 -7.1950 -7.1950 -7.1950 -7.1950 -5.3681 -5.3681 -5.3681 -5.3681 -5.2548 -5.2548 -5.2548 -5.2548 -5.0122 -5.0122 -5.0122 -5.0122 -4.4336 -4.4336 -4.4336 -4.4336 -4.1904 -4.1904 -4.1904 -4.1904 -3.0250 -3.0250 -3.0250 -3.0250 -2.8598 -2.8598 -2.8598 -2.8598 -2.2740 -2.2740 -2.2740 -2.2740 -2.0650 -2.0650 -2.0650 -2.0650 -1.9942 -1.9942 -1.9942 -1.9942 -1.6084 -1.6084 -1.6084 -1.6084 -1.4507 -1.4507 -1.4507 -1.4507 -0.4948 -0.4948 -0.4948 -0.4948 -0.2034 -0.2034 -0.2034 -0.2034 -0.0815 -0.0815 -0.0815 -0.0815 0.7656 0.7656 0.7656 0.7656 4.7520 4.7520 4.7520 4.7520 8.3269 8.3269 8.3269 8.3269 9.1654 9.1654 9.1654 9.1654 10.9658 10.9658 10.9658 10.9658 11.8287 11.8287 11.8287 11.8287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0184-0.0000 ( 26898 PWs) bands (ev): -41.4783 -41.4783 -41.4738 -41.4738 -22.6136 -22.6136 -22.5511 -22.5511 -21.6930 -21.6930 -21.6478 -21.6478 -21.0139 -21.0139 -20.9658 -20.9658 -19.8928 -19.8928 -19.8192 -19.8192 -18.9646 -18.9646 -18.9186 -18.9186 -18.0828 -18.0828 -18.0164 -18.0164 -9.3298 -9.3298 -9.2484 -9.2484 -7.6765 -7.6765 -7.6541 -7.6541 -7.2370 -7.2370 -7.1848 -7.1848 -5.6488 -5.6488 -5.4444 -5.4444 -5.3329 -5.3329 -5.1648 -5.1648 -4.9102 -4.9102 -4.8857 -4.8857 -4.4687 -4.4687 -4.3527 -4.3527 -4.0986 -4.0986 -3.9749 -3.9749 -3.5724 -3.5724 -3.0293 -3.0293 -2.8582 -2.8582 -2.7300 -2.7300 -2.3460 -2.3460 -2.1781 -2.1781 -2.0979 -2.0979 -2.0092 -2.0092 -1.9367 -1.9367 -1.6660 -1.6660 -1.6385 -1.6385 -1.5906 -1.5906 -1.4352 -1.4352 -1.3134 -1.3134 -0.5661 -0.5661 -0.4377 -0.4377 -0.3344 -0.3344 -0.1690 -0.1690 0.0190 0.0190 0.0733 0.0733 0.4955 0.4955 0.6145 0.6145 4.6551 4.6551 4.7438 4.7438 8.2862 8.2862 8.5344 8.5344 8.5453 8.5453 10.1649 10.1649 10.6234 10.6234 11.0303 11.0303 11.1272 11.1272 11.6455 11.6455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0184 0.2587 ( 26869 PWs) bands (ev): -41.4776 -41.4776 -41.4745 -41.4745 -22.6044 -22.6044 -22.5602 -22.5602 -21.6864 -21.6864 -21.6544 -21.6544 -21.0060 -21.0060 -20.9718 -20.9718 -19.8846 -19.8846 -19.8325 -19.8325 -18.9569 -18.9569 -18.9244 -18.9244 -18.0742 -18.0742 -18.0272 -18.0272 -9.3077 -9.3077 -9.2497 -9.2497 -7.6656 -7.6656 -7.6503 -7.6503 -7.2294 -7.2294 -7.1925 -7.1925 -5.6093 -5.6093 -5.4132 -5.4132 -5.3737 -5.3737 -5.1978 -5.1978 -4.9137 -4.9137 -4.8882 -4.8882 -4.4083 -4.4083 -4.3428 -4.3428 -4.1404 -4.1404 -4.1062 -4.1062 -3.3765 -3.3765 -3.0035 -3.0035 -2.8821 -2.8821 -2.8129 -2.8129 -2.3325 -2.3325 -2.2196 -2.2196 -2.1007 -2.1007 -1.9764 -1.9764 -1.9379 -1.9379 -1.7097 -1.7097 -1.6863 -1.6863 -1.5806 -1.5806 -1.4562 -1.4562 -1.3954 -1.3954 -0.5581 -0.5581 -0.4828 -0.4828 -0.2795 -0.2795 -0.1913 -0.1913 -0.0343 -0.0343 -0.0157 -0.0157 0.6411 0.6411 0.7218 0.7218 4.6968 4.6968 4.7593 4.7593 8.2815 8.2815 8.4523 8.4523 8.7287 8.7287 9.9369 9.9369 10.4754 10.4754 11.1825 11.1825 11.5245 11.5245 11.8012 11.8012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0184-0.5174 ( 26884 PWs) bands (ev): -41.4761 -41.4761 -41.4761 -41.4761 -22.5822 -22.5822 -22.5822 -22.5822 -21.6703 -21.6703 -21.6703 -21.6703 -20.9879 -20.9879 -20.9879 -20.9879 -19.8612 -19.8612 -19.8612 -19.8612 -18.9397 -18.9397 -18.9397 -18.9397 -18.0517 -18.0517 -18.0517 -18.0517 -9.2683 -9.2683 -9.2683 -9.2683 -7.6504 -7.6504 -7.6504 -7.6504 -7.2109 -7.2109 -7.2109 -7.2109 -5.5086 -5.5086 -5.5081 -5.5081 -5.2918 -5.2918 -5.2895 -5.2895 -4.9031 -4.9031 -4.9023 -4.9023 -4.3263 -4.3263 -4.3231 -4.3231 -4.2074 -4.2074 -4.2063 -4.2063 -3.0774 -3.0774 -3.0769 -3.0769 -2.9246 -2.9246 -2.9232 -2.9232 -2.2913 -2.2913 -2.2909 -2.2909 -2.0419 -2.0419 -2.0415 -2.0415 -1.8460 -1.8460 -1.8456 -1.8456 -1.6398 -1.6398 -1.6353 -1.6353 -1.4691 -1.4691 -1.4638 -1.4638 -0.5324 -0.5324 -0.5318 -0.5318 -0.2212 -0.2212 -0.2191 -0.2191 -0.0887 -0.0887 -0.0866 -0.0866 0.7880 0.7880 0.7880 0.7880 4.7569 4.7569 4.7570 4.7570 8.3267 8.3267 8.3267 8.3267 9.2213 9.2213 9.2216 9.2216 11.2403 11.2403 11.2408 11.2408 11.4168 11.4168 11.4181 11.4181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.4415 ev ! total energy = -547.17810573 Ry Harris-Foulkes estimate = -547.17810573 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -338.88120911 Ry hartree contribution = 214.71781489 Ry xc contribution = -130.18879649 Ry ewald contribution = -292.82591502 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file LiBC2xO2Fx2.save init_run : 15.37s CPU 15.60s WALL ( 1 calls) electrons : 639.57s CPU 650.89s WALL ( 1 calls) Called by init_run: wfcinit : 15.03s CPU 15.19s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 562.14s CPU 572.71s WALL ( 15 calls) sum_band : 76.59s CPU 77.28s WALL ( 15 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.16s CPU 0.16s WALL ( 16 calls) newd : 0.55s CPU 0.54s WALL ( 16 calls) mix_rho : 0.12s CPU 0.12s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.25s CPU 1.23s WALL ( 1209 calls) cegterg : 551.98s CPU 561.74s WALL ( 585 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.37s WALL ( 585 calls) addusdens : 0.47s CPU 0.47s WALL ( 15 calls) Called by *egterg: h_psi : 403.36s CPU 406.90s WALL ( 2434 calls) s_psi : 17.08s CPU 17.14s WALL ( 2434 calls) g_psi : 0.62s CPU 0.60s WALL ( 1810 calls) cdiaghg : 81.05s CPU 81.29s WALL ( 2395 calls) cegterg:over : 25.13s CPU 25.17s WALL ( 1810 calls) cegterg:upda : 19.61s CPU 19.65s WALL ( 1810 calls) cegterg:last : 6.95s CPU 6.95s WALL ( 585 calls) cdiaghg:chol : 3.64s CPU 3.59s WALL ( 2395 calls) cdiaghg:inve : 2.55s CPU 2.64s WALL ( 2395 calls) cdiaghg:para : 6.11s CPU 6.06s WALL ( 4790 calls) Called by h_psi: h_psi:vloc : 364.56s CPU 368.02s WALL ( 2434 calls) h_psi:vnl : 37.74s CPU 37.83s WALL ( 2434 calls) add_vuspsi : 17.14s CPU 17.17s WALL ( 2434 calls) General routines calbec : 27.72s CPU 27.81s WALL ( 3019 calls) fft : 0.24s CPU 0.27s WALL ( 300 calls) fftw : 411.72s CPU 415.60s WALL ( 952344 calls) Parallel routines fft_scatter : 215.30s CPU 216.87s WALL ( 952644 calls) PWSCF : 11m19.30s CPU 11m37.69s WALL This run was terminated on: 4:36:10 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=