Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:24:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 44 13 3048 3048 511 Max 46 46 14 3057 3057 522 Sum 1615 1615 495 109897 109897 18567 bravais-lattice index = 14 lattice parameter (alat) = 9.9073 a.u. unit-cell volume = 1136.3772 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.907294 celldm(2)= 1.000000 celldm(3)= 1.819096 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.766374 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.766374 0.642394 0.000000 ) a(3) = ( 0.000000 0.000000 1.819096 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.192996 -0.000000 ) b(2) = ( 0.000000 1.556676 -0.000000 ) b(3) = ( 0.000000 0.000000 0.549724 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Al 3.00 26.98150 Al( 1.00) F 7.00 18.99840 F( 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 ) ( -0.9095479 ) 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 ) ( 0.9095479 ) 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= 68 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1832412), wk = 0.0104167 k( 3) = ( 0.0000000 0.1945845 -0.0000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.1945845 0.1832412), wk = 0.0208333 k( 5) = ( 0.0000000 0.3891690 -0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.3891690 0.1832412), wk = 0.0208333 k( 7) = ( 0.0000000 0.5837535 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.5837535 0.1832412), wk = 0.0208333 k( 9) = ( 0.0000000 -0.7783380 0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 -0.7783380 0.1832412), wk = 0.0104167 k( 11) = ( 0.1250000 0.1491245 -0.0000000), wk = 0.0104167 k( 12) = ( 0.1250000 0.1491245 0.1832412), wk = 0.0208333 k( 13) = ( 0.1250000 0.3437090 -0.0000000), wk = 0.0104167 k( 14) = ( 0.1250000 0.3437090 0.1832412), wk = 0.0208333 k( 15) = ( 0.1250000 0.5382935 -0.0000000), wk = 0.0104167 k( 16) = ( 0.1250000 0.5382935 0.1832412), wk = 0.0208333 k( 17) = ( 0.1250000 0.7328780 -0.0000000), wk = 0.0104167 k( 18) = ( 0.1250000 0.7328780 0.1832412), wk = 0.0208333 k( 19) = ( 0.1250000 -0.6292134 0.0000000), wk = 0.0104167 k( 20) = ( 0.1250000 -0.6292134 0.1832412), wk = 0.0208333 k( 21) = ( 0.1250000 -0.4346289 0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 -0.4346289 0.1832412), wk = 0.0208333 k( 23) = ( 0.1250000 -0.2400445 0.0000000), wk = 0.0104167 k( 24) = ( 0.1250000 -0.2400445 0.1832412), wk = 0.0208333 k( 25) = ( 0.1250000 -0.0454600 -0.0000000), wk = 0.0104167 k( 26) = ( 0.1250000 -0.0454600 0.1832412), wk = 0.0208333 k( 27) = ( 0.2500000 0.2982491 -0.0000000), wk = 0.0104167 k( 28) = ( 0.2500000 0.2982491 0.1832412), wk = 0.0208333 k( 29) = ( 0.2500000 0.4928335 -0.0000000), wk = 0.0104167 k( 30) = ( 0.2500000 0.4928335 0.1832412), wk = 0.0208333 k( 31) = ( 0.2500000 0.6874180 -0.0000000), wk = 0.0104167 k( 32) = ( 0.2500000 0.6874180 0.1832412), wk = 0.0208333 k( 33) = ( 0.2500000 0.8820025 -0.0000000), wk = 0.0104167 k( 34) = ( 0.2500000 0.8820025 0.1832412), wk = 0.0208333 k( 35) = ( 0.2500000 -0.4800889 0.0000000), wk = 0.0104167 k( 36) = ( 0.2500000 -0.4800889 0.1832412), wk = 0.0208333 k( 37) = ( 0.2500000 -0.2855044 0.0000000), wk = 0.0104167 k( 38) = ( 0.2500000 -0.2855044 0.1832412), wk = 0.0208333 k( 39) = ( 0.2500000 -0.0909199 -0.0000000), wk = 0.0104167 k( 40) = ( 0.2500000 -0.0909199 0.1832412), wk = 0.0208333 k( 41) = ( 0.2500000 0.1036646 -0.0000000), wk = 0.0104167 k( 42) = ( 0.2500000 0.1036646 0.1832412), wk = 0.0208333 k( 43) = ( 0.3750000 0.4473736 -0.0000000), wk = 0.0104167 k( 44) = ( 0.3750000 0.4473736 0.1832412), wk = 0.0208333 k( 45) = ( 0.3750000 0.6419581 -0.0000000), wk = 0.0104167 k( 46) = ( 0.3750000 0.6419581 0.1832412), wk = 0.0208333 k( 47) = ( 0.3750000 0.8365426 -0.0000000), wk = 0.0104167 k( 48) = ( 0.3750000 0.8365426 0.1832412), wk = 0.0208333 k( 49) = ( 0.3750000 1.0311270 -0.0000000), wk = 0.0104167 k( 50) = ( 0.3750000 1.0311270 0.1832412), wk = 0.0208333 k( 51) = ( 0.3750000 -0.3309644 0.0000000), wk = 0.0104167 k( 52) = ( 0.3750000 -0.3309644 0.1832412), wk = 0.0208333 k( 53) = ( 0.3750000 -0.1363799 -0.0000000), wk = 0.0104167 k( 54) = ( 0.3750000 -0.1363799 0.1832412), wk = 0.0208333 k( 55) = ( 0.3750000 0.0582046 -0.0000000), wk = 0.0104167 k( 56) = ( 0.3750000 0.0582046 0.1832412), wk = 0.0208333 k( 57) = ( 0.3750000 0.2527891 -0.0000000), wk = 0.0104167 k( 58) = ( 0.3750000 0.2527891 0.1832412), wk = 0.0208333 k( 59) = ( -0.5000000 -0.5964981 0.0000000), wk = 0.0052083 k( 60) = ( -0.5000000 -0.5964981 0.1832412), wk = 0.0104167 k( 61) = ( -0.5000000 -0.4019136 0.0000000), wk = 0.0104167 k( 62) = ( -0.5000000 -0.4019136 0.1832412), wk = 0.0208333 k( 63) = ( -0.5000000 -0.2073291 0.0000000), wk = 0.0104167 k( 64) = ( -0.5000000 -0.2073291 0.1832412), wk = 0.0208333 k( 65) = ( -0.5000000 -0.0127446 0.0000000), wk = 0.0104167 k( 66) = ( -0.5000000 -0.0127446 0.1832412), wk = 0.0208333 k( 67) = ( -0.5000000 -1.3748361 0.0000000), wk = 0.0052083 k( 68) = ( -0.5000000 -1.3748361 0.1832412), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0104167 k( 11) = ( 0.1250000 -0.0000000 0.0000000), wk = 0.0104167 k( 12) = ( 0.1250000 -0.0000000 0.3333333), wk = 0.0208333 k( 13) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0104167 k( 14) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0208333 k( 15) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0104167 k( 16) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0208333 k( 17) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0104167 k( 18) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0208333 k( 19) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0104167 k( 20) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0208333 k( 21) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 -0.3750000 0.3333333), wk = 0.0208333 k( 23) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0104167 k( 24) = ( 0.1250000 -0.2500000 0.3333333), wk = 0.0208333 k( 25) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0104167 k( 26) = ( 0.1250000 -0.1250000 0.3333333), wk = 0.0208333 k( 27) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0104167 k( 28) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0208333 k( 29) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0104167 k( 30) = ( 0.2500000 0.1250000 0.3333333), wk = 0.0208333 k( 31) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0104167 k( 32) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 33) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0104167 k( 34) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0208333 k( 35) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0104167 k( 36) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0208333 k( 37) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0104167 k( 38) = ( 0.2500000 -0.3750000 0.3333333), wk = 0.0208333 k( 39) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0104167 k( 40) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0208333 k( 41) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0104167 k( 42) = ( 0.2500000 -0.1250000 0.3333333), wk = 0.0208333 k( 43) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0104167 k( 44) = ( 0.3750000 -0.0000000 0.3333333), wk = 0.0208333 k( 45) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0104167 k( 46) = ( 0.3750000 0.1250000 0.3333333), wk = 0.0208333 k( 47) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0104167 k( 48) = ( 0.3750000 0.2500000 0.3333333), wk = 0.0208333 k( 49) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0104167 k( 50) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0208333 k( 51) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0104167 k( 52) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0208333 k( 53) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0104167 k( 54) = ( 0.3750000 -0.3750000 0.3333333), wk = 0.0208333 k( 55) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0104167 k( 56) = ( 0.3750000 -0.2500000 0.3333333), wk = 0.0208333 k( 57) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0104167 k( 58) = ( 0.3750000 -0.1250000 0.3333333), wk = 0.0208333 k( 59) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0052083 k( 60) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0104167 k( 61) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0104167 k( 62) = ( -0.5000000 0.1250000 0.3333333), wk = 0.0208333 k( 63) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0104167 k( 64) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0208333 k( 65) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0104167 k( 66) = ( -0.5000000 0.3750000 0.3333333), wk = 0.0208333 k( 67) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 68) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 Dense grid: 109897 G-vectors FFT dimensions: ( 60, 60, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.57 Mb ( 806, 128) NL pseudopotentials 1.70 Mb ( 403, 276) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3057) G-vector shells 0.01 Mb ( 1538) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.30 Mb ( 806, 512) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 1.08 Mb ( 276, 2, 128) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 105.99443, renormalised to 106.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 17.4 secs per-process dynamical memory: 150.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 71.5 secs total energy = -906.96029784 Ry Harris-Foulkes estimate = -908.34723444 Ry estimated scf accuracy < 2.03763157 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 3.2 total cpu time spent up to now is 130.7 secs total energy = -904.02176477 Ry Harris-Foulkes estimate = -909.26831364 Ry estimated scf accuracy < 19.46830832 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 3.0 total cpu time spent up to now is 185.8 secs total energy = -907.84487754 Ry Harris-Foulkes estimate = -908.12201634 Ry estimated scf accuracy < 1.00723100 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-04, avg # of iterations = 2.0 total cpu time spent up to now is 225.5 secs total energy = -907.87964188 Ry Harris-Foulkes estimate = -907.93295471 Ry estimated scf accuracy < 0.28162434 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 1.3 total cpu time spent up to now is 262.4 secs total energy = -907.86872144 Ry Harris-Foulkes estimate = -907.90161847 Ry estimated scf accuracy < 0.20072614 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 1.1 total cpu time spent up to now is 298.9 secs total energy = -907.86648342 Ry Harris-Foulkes estimate = -907.88269531 Ry estimated scf accuracy < 0.08420048 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-05, avg # of iterations = 3.4 total cpu time spent up to now is 340.9 secs total energy = -907.86517364 Ry Harris-Foulkes estimate = -907.87180799 Ry estimated scf accuracy < 0.02585537 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-05, avg # of iterations = 3.6 total cpu time spent up to now is 384.7 secs total energy = -907.86555528 Ry Harris-Foulkes estimate = -907.86694214 Ry estimated scf accuracy < 0.00752424 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-06, avg # of iterations = 2.7 total cpu time spent up to now is 424.7 secs total energy = -907.86512482 Ry Harris-Foulkes estimate = -907.86628623 Ry estimated scf accuracy < 0.00548187 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-06, avg # of iterations = 2.3 total cpu time spent up to now is 464.8 secs total energy = -907.86557761 Ry Harris-Foulkes estimate = -907.86561078 Ry estimated scf accuracy < 0.00017012 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 3.1 total cpu time spent up to now is 509.3 secs total energy = -907.86558727 Ry Harris-Foulkes estimate = -907.86560011 Ry estimated scf accuracy < 0.00004345 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-08, avg # of iterations = 2.0 total cpu time spent up to now is 549.3 secs total energy = -907.86558998 Ry Harris-Foulkes estimate = -907.86559662 Ry estimated scf accuracy < 0.00004863 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 585.8 secs total energy = -907.86559249 Ry Harris-Foulkes estimate = -907.86559385 Ry estimated scf accuracy < 0.00001106 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 622.2 secs total energy = -907.86559277 Ry Harris-Foulkes estimate = -907.86559357 Ry estimated scf accuracy < 0.00000584 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-09, avg # of iterations = 1.0 total cpu time spent up to now is 658.5 secs total energy = -907.86559300 Ry Harris-Foulkes estimate = -907.86559313 Ry estimated scf accuracy < 0.00000067 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-10, avg # of iterations = 1.7 total cpu time spent up to now is 696.3 secs total energy = -907.86559307 Ry Harris-Foulkes estimate = -907.86559308 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-11, avg # of iterations = 2.0 total cpu time spent up to now is 736.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13757 PWs) bands (ev): -72.7970 -72.7970 -72.7946 -72.7946 -42.5914 -42.5914 -42.5914 -42.5914 -41.4566 -41.4566 -41.4565 -41.4565 -41.2866 -41.2866 -41.2864 -41.2864 -19.8629 -19.8629 -19.7686 -19.7686 -18.9207 -18.9207 -18.7558 -18.7558 -18.6581 -18.6581 -18.6177 -18.6177 -18.4460 -18.4460 -18.3789 -18.3789 -18.2176 -18.2176 -18.1575 -18.1575 -2.9630 -2.9630 -2.8701 -2.8701 -2.8129 -2.8129 -2.3825 -2.3825 -2.1832 -2.1832 -2.0243 -2.0243 -1.8370 -1.8370 -1.4824 -1.4824 -0.9408 -0.9408 -0.9068 -0.9068 -0.5288 -0.5288 -0.3798 -0.3798 -0.3530 -0.3530 -0.1865 -0.1865 -0.1806 -0.1806 -0.1461 -0.1461 -0.1231 -0.1231 0.2875 0.2875 0.3949 0.3949 0.3959 0.3959 0.4393 0.4393 0.7738 0.7738 0.8222 0.8222 0.9613 0.9613 1.0424 1.0424 1.0744 1.0744 1.0843 1.0843 1.1352 1.1352 1.6032 1.6032 1.6224 1.6224 5.6117 5.6117 5.7093 5.7093 5.7645 5.7645 5.7876 5.7876 5.8559 5.8559 5.9070 5.9070 6.7232 6.7232 6.7324 6.7324 6.7614 6.7614 6.8338 6.8338 8.7352 8.7352 10.7502 10.7502 11.0939 11.0939 14.1596 14.1596 14.2667 14.2667 15.2281 15.2288 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 0.9991 0.9991 0.9953 0.9953 0.5814 0.5814 0.0314 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1832 ( 13745 PWs) bands (ev): -72.7961 -72.7961 -72.7950 -72.7950 -42.5914 -42.5914 -42.5914 -42.5914 -41.4566 -41.4566 -41.4566 -41.4566 -41.2865 -41.2865 -41.2865 -41.2865 -19.8414 -19.8414 -19.7945 -19.7945 -18.8815 -18.8815 -18.8015 -18.8015 -18.6437 -18.6437 -18.6254 -18.6254 -18.4290 -18.4290 -18.3964 -18.3964 -18.1999 -18.1999 -18.1705 -18.1705 -2.8566 -2.8566 -2.8517 -2.8517 -2.8276 -2.8276 -2.5835 -2.5835 -2.1015 -2.1015 -2.0435 -2.0435 -1.7804 -1.7804 -1.6256 -1.6256 -0.8545 -0.8545 -0.7382 -0.7382 -0.5848 -0.5848 -0.4857 -0.4857 -0.3975 -0.3975 -0.3074 -0.3074 -0.1853 -0.1853 -0.1812 -0.1812 0.2015 0.2015 0.2971 0.2971 0.3850 0.3850 0.4289 0.4289 0.4896 0.4896 0.7758 0.7758 0.7920 0.7920 0.8161 0.8161 1.0634 1.0634 1.0725 1.0725 1.0929 1.0929 1.1202 1.1202 1.5867 1.5867 1.6031 1.6031 5.6350 5.6350 5.6856 5.6856 5.7727 5.7727 5.7845 5.7845 5.8699 5.8699 5.8974 5.8974 6.7352 6.7352 6.7472 6.7472 6.7653 6.7653 6.8083 6.8083 9.0346 9.0346 9.8225 9.8225 12.1769 12.1769 13.4376 13.4376 14.4451 14.4451 14.8878 14.8878 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 0.9984 0.9984 0.9962 0.9962 0.3322 0.3322 0.0615 0.0615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1946-0.0000 ( 13714 PWs) bands (ev): -72.7963 -72.7963 -72.7923 -72.7923 -42.5917 -42.5917 -42.5917 -42.5917 -41.4571 -41.4571 -41.4570 -41.4570 -41.2868 -41.2868 -41.2867 -41.2867 -19.8088 -19.8088 -19.7220 -19.7220 -18.9030 -18.9030 -18.7805 -18.7805 -18.6595 -18.6595 -18.6443 -18.6443 -18.4537 -18.4537 -18.3939 -18.3939 -18.2177 -18.2177 -18.1597 -18.1597 -3.4541 -3.4541 -3.1408 -3.1408 -2.3001 -2.3001 -2.2607 -2.2607 -2.0249 -2.0249 -1.8932 -1.8932 -1.8166 -1.8166 -1.4902 -1.4902 -0.9156 -0.9156 -0.8548 -0.8548 -0.6628 -0.6628 -0.6061 -0.6061 -0.4853 -0.4853 -0.4118 -0.4118 -0.3591 -0.3591 -0.0966 -0.0966 0.0641 0.0641 0.2819 0.2819 0.3532 0.3532 0.4012 0.4012 0.4290 0.4290 0.8323 0.8323 0.8729 0.8729 0.9609 0.9609 1.0332 1.0332 1.0531 1.0531 1.1089 1.1089 1.1681 1.1681 1.5832 1.5832 1.6027 1.6027 5.6488 5.6488 5.7300 5.7300 5.7786 5.7786 5.7969 5.7969 5.8456 5.8456 5.8979 5.8979 6.6279 6.6279 6.6925 6.6925 6.7580 6.7580 6.8495 6.8495 9.0729 9.0729 10.9321 10.9321 11.3941 11.3941 14.2795 14.2795 14.3986 14.3986 15.1088 15.1089 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 0.9999 0.9999 0.9975 0.9975 0.9906 0.9906 0.7474 0.7474 0.0595 0.0595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1946 0.1832 ( 13727 PWs) bands (ev): -72.7957 -72.7957 -72.7939 -72.7939 -42.5917 -42.5917 -42.5917 -42.5917 -41.4571 -41.4571 -41.4570 -41.4570 -41.2868 -41.2868 -41.2867 -41.2867 -19.7889 -19.7889 -19.7457 -19.7457 -18.8713 -18.8713 -18.8104 -18.8104 -18.6562 -18.6562 -18.6484 -18.6484 -18.4390 -18.4390 -18.4099 -18.4099 -18.2009 -18.2009 -18.1724 -18.1724 -3.3790 -3.3790 -3.2219 -3.2219 -2.2975 -2.2975 -2.2761 -2.2761 -2.0005 -2.0005 -1.9423 -1.9423 -1.7492 -1.7492 -1.6077 -1.6077 -0.8403 -0.8403 -0.8004 -0.8004 -0.6342 -0.6342 -0.5839 -0.5839 -0.4805 -0.4805 -0.4481 -0.4481 -0.3466 -0.3466 -0.2120 -0.2120 0.1627 0.1627 0.2999 0.2999 0.3422 0.3422 0.3730 0.3730 0.5186 0.5186 0.6652 0.6652 0.9055 0.9055 0.9942 0.9942 1.0438 1.0438 1.0540 1.0540 1.1130 1.1130 1.1552 1.1552 1.5702 1.5702 1.5837 1.5837 5.6688 5.6688 5.7105 5.7105 5.7830 5.7830 5.7916 5.7916 5.8558 5.8558 5.8843 5.8843 6.6401 6.6401 6.6690 6.6690 6.7783 6.7783 6.8251 6.8251 9.3564 9.3564 10.0995 10.0995 12.3918 12.3918 13.6389 13.6389 14.4616 14.4616 14.8652 14.8653 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 0.9966 0.9966 0.9936 0.9936 0.5826 0.5826 0.1471 0.1471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3892-0.0000 ( 13730 PWs) bands (ev): -72.7950 -72.7950 -72.7943 -72.7943 -42.5925 -42.5925 -42.5925 -42.5925 -41.4583 -41.4583 -41.4583 -41.4583 -41.2875 -41.2875 -41.2874 -41.2874 -19.6585 -19.6585 -19.5924 -19.5924 -18.8583 -18.8583 -18.8547 -18.8547 -18.7336 -18.7336 -18.6633 -18.6633 -18.4740 -18.4740 -18.4265 -18.4265 -18.2188 -18.2188 -18.1650 -18.1650 -3.8537 -3.8537 -3.5550 -3.5550 -2.0845 -2.0845 -1.9496 -1.9496 -1.7685 -1.7685 -1.7540 -1.7540 -1.5010 -1.5010 -1.4211 -1.4211 -1.1420 -1.1420 -0.9240 -0.9240 -0.9076 -0.9076 -0.8248 -0.8248 -0.6900 -0.6900 -0.5293 -0.5293 -0.4699 -0.4699 -0.1575 -0.1575 0.1239 0.1239 0.1732 0.1732 0.2605 0.2605 0.3240 0.3240 0.4639 0.4639 0.7334 0.7334 0.8299 0.8299 0.8624 0.8624 1.1251 1.1251 1.1561 1.1561 1.2465 1.2465 1.2971 1.2971 1.5010 1.5010 1.5732 1.5732 5.6971 5.6971 5.7411 5.7411 5.7784 5.7784 5.7984 5.7984 5.8430 5.8430 5.8674 5.8674 6.4264 6.4264 6.5085 6.5085 6.7993 6.7993 6.8938 6.8938 9.9837 9.9837 11.4849 11.4849 12.1403 12.1403 14.2549 14.2549 14.9655 14.9655 15.2542 15.2542 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 0.9998 0.9998 0.9976 0.9976 0.9896 0.9896 0.7823 0.7823 0.3730 0.3730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3892 0.1832 ( 13717 PWs) bands (ev): -72.7948 -72.7948 -72.7936 -72.7936 -42.5925 -42.5925 -42.5925 -42.5925 -41.4583 -41.4583 -41.4583 -41.4583 -41.2874 -41.2874 -41.2874 -41.2874 -19.6430 -19.6430 -19.6100 -19.6100 -18.8565 -18.8565 -18.8547 -18.8547 -18.7165 -18.7165 -18.6814 -18.6814 -18.4627 -18.4627 -18.4393 -18.4393 -18.2039 -18.2039 -18.1772 -18.1772 -3.7849 -3.7849 -3.6362 -3.6362 -2.0770 -2.0770 -1.9720 -1.9720 -1.7943 -1.7943 -1.6135 -1.6135 -1.5975 -1.5975 -1.4914 -1.4914 -1.0929 -1.0929 -0.9880 -0.9880 -0.8562 -0.8562 -0.8028 -0.8028 -0.5658 -0.5658 -0.5118 -0.5118 -0.3967 -0.3967 -0.2430 -0.2430 0.0293 0.0293 0.0597 0.0597 0.2751 0.2751 0.2941 0.2941 0.5676 0.5676 0.6532 0.6532 0.8976 0.8976 0.9578 0.9578 1.1439 1.1439 1.1548 1.1548 1.2154 1.2154 1.2531 1.2531 1.5093 1.5093 1.5462 1.5462 5.7158 5.7158 5.7437 5.7437 5.7821 5.7821 5.7976 5.7976 5.8419 5.8419 5.8544 5.8544 6.4473 6.4473 6.4910 6.4910 6.8224 6.8224 6.8705 6.8705 10.2189 10.2189 10.8414 10.8414 12.9690 12.9690 14.1330 14.1330 14.4814 14.4814 14.8871 14.8871 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 0.9998 0.9998 0.9968 0.9968 0.9902 0.9902 0.7958 0.7958 0.6071 0.6071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5838-0.0000 ( 13720 PWs) bands (ev): -72.7946 -72.7946 -72.7937 -72.7937 -42.5933 -42.5933 -42.5933 -42.5933 -41.4596 -41.4596 -41.4595 -41.4595 -41.2881 -41.2881 -41.2880 -41.2880 -19.4489 -19.4489 -19.4128 -19.4128 -18.9801 -18.9801 -18.8854 -18.8854 -18.8102 -18.8102 -18.6688 -18.6688 -18.4944 -18.4944 -18.4555 -18.4555 -18.2219 -18.2219 -18.1699 -18.1699 -4.0573 -4.0573 -3.8773 -3.8773 -1.8638 -1.8638 -1.8553 -1.8553 -1.7130 -1.7130 -1.5755 -1.5755 -1.4479 -1.4479 -1.3768 -1.3768 -1.2363 -1.2363 -1.1692 -1.1692 -1.0183 -1.0183 -0.7578 -0.7578 -0.7295 -0.7295 -0.5679 -0.5679 -0.3982 -0.3982 -0.3027 -0.3027 -0.1124 -0.1124 0.0391 0.0391 0.1571 0.1571 0.3509 0.3509 0.5713 0.5713 0.6501 0.6501 0.6678 0.6678 0.8795 0.8795 1.1990 1.1990 1.2693 1.2693 1.2828 1.2828 1.3156 1.3156 1.4651 1.4651 1.5691 1.5691 5.7037 5.7037 5.7211 5.7211 5.7783 5.7783 5.7949 5.7949 5.8448 5.8448 5.8665 5.8665 6.2757 6.2757 6.3409 6.3409 6.8589 6.8589 6.9492 6.9492 11.2159 11.2159 12.3627 12.3627 13.0640 13.0640 14.0002 14.0002 14.5408 14.5408 15.0299 15.0300 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 0.9976 0.9976 0.9919 0.9919 0.7586 0.7586 0.3897 0.3897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5838 0.1832 ( 13706 PWs) bands (ev): -72.7936 -72.7936 -72.7936 -72.7936 -42.5933 -42.5933 -42.5933 -42.5933 -41.4596 -41.4596 -41.4595 -41.4595 -41.2881 -41.2881 -41.2880 -41.2880 -19.4399 -19.4399 -19.4219 -19.4219 -18.9665 -18.9665 -18.9265 -18.9265 -18.7581 -18.7581 -18.6949 -18.6949 -18.4848 -18.4848 -18.4654 -18.4654 -18.2078 -18.2078 -18.1820 -18.1820 -4.0134 -4.0134 -3.9233 -3.9233 -1.9507 -1.9507 -1.8771 -1.8771 -1.6335 -1.6335 -1.4915 -1.4915 -1.4742 -1.4742 -1.4251 -1.4251 -1.2120 -1.2120 -1.1461 -1.1461 -1.0077 -1.0077 -0.8540 -0.8540 -0.6287 -0.6287 -0.4550 -0.4550 -0.4021 -0.4021 -0.3276 -0.3276 -0.2080 -0.2080 -0.0625 -0.0625 0.1817 0.1817 0.3194 0.3194 0.5916 0.5916 0.6313 0.6313 0.7828 0.7828 0.8781 0.8781 1.2124 1.2124 1.2662 1.2662 1.2758 1.2758 1.2941 1.2941 1.4784 1.4784 1.5344 1.5344 5.7256 5.7256 5.7343 5.7343 5.7720 5.7720 5.7836 5.7836 5.8471 5.8471 5.8600 5.8600 6.2937 6.2937 6.3261 6.3261 6.8823 6.8823 6.9275 6.9275 11.3983 11.3983 11.8850 11.8850 13.7265 13.7265 14.1473 14.1473 14.6141 14.6141 14.7646 14.7646 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 0.9999 0.9999 0.9985 0.9985 0.9965 0.9965 0.7258 0.7258 0.5070 0.5070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.7783 0.0000 ( 13706 PWs) bands (ev): -72.7939 -72.7939 -72.7931 -72.7931 -42.5936 -42.5936 -42.5936 -42.5936 -41.4601 -41.4601 -41.4600 -41.4600 -41.2883 -41.2883 -41.2883 -41.2883 -19.2893 -19.2893 -19.2887 -19.2887 -19.0997 -19.0997 -19.0041 -19.0041 -18.7886 -18.7886 -18.6720 -18.6720 -18.5031 -18.5031 -18.4664 -18.4664 -18.2241 -18.2241 -18.1717 -18.1717 -4.0932 -4.0932 -4.0179 -4.0179 -1.8634 -1.8634 -1.8145 -1.8145 -1.5976 -1.5976 -1.5506 -1.5506 -1.4706 -1.4706 -1.3749 -1.3749 -1.3539 -1.3539 -1.3015 -1.3015 -0.8543 -0.8543 -0.8313 -0.8313 -0.6499 -0.6499 -0.5312 -0.5312 -0.3958 -0.3958 -0.3599 -0.3599 -0.0729 -0.0729 -0.0509 -0.0509 -0.0167 -0.0167 0.4091 0.4091 0.5448 0.5448 0.5724 0.5724 0.7077 0.7077 0.8876 0.8876 1.1863 1.1863 1.2779 1.2779 1.2866 1.2866 1.3087 1.3087 1.4858 1.4858 1.5816 1.5816 5.6896 5.6896 5.7165 5.7165 5.7739 5.7739 5.7905 5.7905 5.8488 5.8488 5.8749 5.8749 6.2266 6.2266 6.2761 6.2761 6.8924 6.8924 6.9758 6.9758 12.2634 12.2634 13.0365 13.0365 13.1113 13.1113 13.7775 13.7775 14.2556 14.2556 14.3899 14.3899 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 0.9983 0.9983 0.9942 0.9942 0.7004 0.7004 0.2554 0.2554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.7783 0.1832 ( 13724 PWs) bands (ev): -72.7947 -72.7947 -72.7935 -72.7935 -42.5936 -42.5936 -42.5936 -42.5936 -41.4601 -41.4601 -41.4601 -41.4601 -41.2883 -41.2883 -41.2883 -41.2883 -19.2891 -19.2891 -19.2888 -19.2888 -19.0809 -19.0809 -19.0349 -19.0349 -18.7538 -18.7538 -18.6974 -18.6974 -18.4938 -18.4938 -18.4754 -18.4754 -18.2098 -18.2098 -18.1838 -18.1838 -4.0732 -4.0732 -4.0354 -4.0354 -1.9087 -1.9087 -1.8897 -1.8897 -1.5712 -1.5712 -1.5642 -1.5642 -1.4141 -1.4141 -1.4101 -1.4101 -1.2362 -1.2362 -1.2149 -1.2149 -0.8977 -0.8977 -0.8611 -0.8611 -0.7051 -0.7051 -0.4621 -0.4621 -0.3815 -0.3815 -0.3110 -0.3110 -0.2478 -0.2478 -0.1748 -0.1748 0.1477 0.1477 0.3371 0.3371 0.6178 0.6178 0.6578 0.6578 0.7232 0.7232 0.7980 0.7980 1.2082 1.2082 1.2528 1.2528 1.3024 1.3024 1.3097 1.3097 1.4993 1.4993 1.5469 1.5469 5.7095 5.7095 5.7297 5.7297 5.7641 5.7641 5.7728 5.7728 5.8493 5.8493 5.8643 5.8643 6.2358 6.2358 6.2578 6.2578 6.9116 6.9116 6.9485 6.9485 12.3934 12.3934 12.7423 12.7423 13.2722 13.2722 13.7838 13.7838 14.2776 14.2776 14.6628 14.6628 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 0.9999 0.9999 0.9992 0.9992 0.9984 0.9984 0.6923 0.6923 0.4276 0.4276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.1491-0.0000 ( 13714 PWs) bands (ev): -72.7963 -72.7963 -72.7923 -72.7923 -42.5917 -42.5917 -42.5917 -42.5917 -41.4571 -41.4571 -41.4570 -41.4570 -41.2868 -41.2868 -41.2867 -41.2867 -19.8088 -19.8088 -19.7220 -19.7220 -18.9030 -18.9030 -18.7805 -18.7805 -18.6595 -18.6595 -18.6443 -18.6443 -18.4537 -18.4537 -18.3939 -18.3939 -18.2177 -18.2177 -18.1597 -18.1597 -3.4541 -3.4541 -3.1408 -3.1408 -2.3001 -2.3001 -2.2607 -2.2607 -2.0249 -2.0249 -1.8932 -1.8932 -1.8166 -1.8166 -1.4902 -1.4902 -0.9156 -0.9156 -0.8548 -0.8548 -0.6628 -0.6628 -0.6061 -0.6061 -0.4853 -0.4853 -0.4118 -0.4118 -0.3591 -0.3591 -0.0966 -0.0966 0.0641 0.0641 0.2819 0.2819 0.3532 0.3532 0.4012 0.4012 0.4290 0.4290 0.8323 0.8323 0.8729 0.8729 0.9609 0.9609 1.0332 1.0332 1.0531 1.0531 1.1089 1.1089 1.1681 1.1681 1.5832 1.5832 1.6027 1.6027 5.6488 5.6488 5.7300 5.7300 5.7786 5.7786 5.7969 5.7969 5.8456 5.8456 5.8979 5.8979 6.6279 6.6279 6.6925 6.6925 6.7580 6.7580 6.8495 6.8495 9.0729 9.0729 10.9321 10.9321 11.3941 11.3941 14.2795 14.2795 14.3986 14.3986 15.1088 15.1089 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 0.9999 0.9999 0.9975 0.9975 0.9906 0.9906 0.7474 0.7474 0.0595 0.0595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.1491 0.1832 ( 13727 PWs) bands (ev): -72.7957 -72.7957 -72.7939 -72.7939 -42.5917 -42.5917 -42.5917 -42.5917 -41.4571 -41.4571 -41.4570 -41.4570 -41.2868 -41.2868 -41.2867 -41.2867 -19.7889 -19.7889 -19.7457 -19.7457 -18.8713 -18.8713 -18.8104 -18.8104 -18.6562 -18.6562 -18.6484 -18.6484 -18.4390 -18.4390 -18.4099 -18.4099 -18.2009 -18.2009 -18.1724 -18.1724 -3.3790 -3.3790 -3.2219 -3.2219 -2.2975 -2.2975 -2.2761 -2.2761 -2.0005 -2.0005 -1.9423 -1.9423 -1.7492 -1.7492 -1.6077 -1.6077 -0.8403 -0.8403 -0.8004 -0.8004 -0.6342 -0.6342 -0.5839 -0.5839 -0.4805 -0.4805 -0.4481 -0.4481 -0.3466 -0.3466 -0.2120 -0.2120 0.1627 0.1627 0.2999 0.2999 0.3422 0.3422 0.3730 0.3730 0.5186 0.5186 0.6652 0.6652 0.9055 0.9055 0.9942 0.9942 1.0438 1.0438 1.0540 1.0540 1.1130 1.1130 1.1552 1.1552 1.5702 1.5702 1.5837 1.5837 5.6688 5.6688 5.7105 5.7105 5.7830 5.7830 5.7916 5.7916 5.8558 5.8558 5.8843 5.8843 6.6401 6.6401 6.6690 6.6690 6.7783 6.7783 6.8251 6.8251 9.3564 9.3564 10.0995 10.0995 12.3918 12.3918 13.6389 13.6389 14.4616 14.4616 14.8652 14.8652 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 0.9966 0.9966 0.9936 0.9936 0.5826 0.5826 0.1471 0.1471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.3437-0.0000 ( 13707 PWs) bands (ev): -72.7942 -72.7942 -72.7934 -72.7934 -42.5925 -42.5925 -42.5925 -42.5925 -41.4583 -41.4583 -41.4583 -41.4583 -41.2874 -41.2874 -41.2874 -41.2874 -19.6661 -19.6661 -19.5927 -19.5927 -18.8672 -18.8672 -18.8537 -18.8537 -18.7332 -18.7332 -18.6618 -18.6618 -18.4727 -18.4727 -18.4187 -18.4187 -18.2195 -18.2195 -18.1556 -18.1556 -3.8954 -3.8954 -3.5362 -3.5362 -2.1394 -2.1394 -1.9763 -1.9763 -1.6964 -1.6964 -1.6347 -1.6347 -1.5807 -1.5807 -1.4086 -1.4086 -1.1410 -1.1410 -0.9112 -0.9112 -0.8951 -0.8951 -0.8869 -0.8869 -0.7136 -0.7136 -0.6342 -0.6342 -0.4810 -0.4810 -0.1027 -0.1027 0.1087 0.1087 0.2167 0.2167 0.2192 0.2192 0.3466 0.3466 0.4361 0.4361 0.7384 0.7384 0.8627 0.8627 0.8937 0.8937 1.1032 1.1032 1.1727 1.1727 1.2573 1.2573 1.3123 1.3123 1.5619 1.5619 1.5830 1.5830 5.6981 5.6981 5.7417 5.7417 5.7815 5.7815 5.8032 5.8032 5.8457 5.8457 5.8722 5.8722 6.4308 6.4308 6.5109 6.5109 6.8129 6.8129 6.9097 6.9097 9.8543 9.8543 11.3889 11.3889 12.0351 12.0351 14.8076 14.8076 14.9859 14.9859 15.3390 15.3390 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 0.9998 0.9998 0.9970 0.9970 0.9852 0.9852 0.7454 0.7454 0.2960 0.2960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.3437 0.1832 ( 13696 PWs) bands (ev): -72.7936 -72.7936 -72.7933 -72.7933 -42.5925 -42.5925 -42.5925 -42.5925 -41.4583 -41.4583 -41.4583 -41.4583 -41.2874 -41.2874 -41.2874 -41.2874 -19.6491 -19.6491 -19.6125 -19.6125 -18.8615 -18.8615 -18.8552 -18.8552 -18.7167 -18.7167 -18.6807 -18.6807 -18.4607 -18.4607 -18.4343 -18.4343 -18.2010 -18.2010 -18.1696 -18.1696 -3.8165 -3.8165 -3.6390 -3.6390 -2.0531 -2.0531 -1.9472 -1.9472 -1.7892 -1.7892 -1.6984 -1.6984 -1.5636 -1.5636 -1.4749 -1.4749 -1.0921 -1.0921 -1.0014 -1.0014 -0.8321 -0.8321 -0.8082 -0.8082 -0.5998 -0.5998 -0.5734 -0.5734 -0.4222 -0.4222 -0.2154 -0.2154 0.0330 0.0330 0.0674 0.0674 0.2617 0.2617 0.2764 0.2764 0.5607 0.5607 0.6542 0.6542 0.9491 0.9491 0.9843 0.9843 1.1343 1.1343 1.1653 1.1653 1.2228 1.2228 1.2670 1.2670 1.5561 1.5561 1.5678 1.5678 5.7166 5.7166 5.7443 5.7443 5.7843 5.7843 5.8016 5.8016 5.8460 5.8460 5.8581 5.8581 6.4518 6.4518 6.4928 6.4928 6.8363 6.8363 6.8844 6.8844 10.0941 10.0941 10.7286 10.7286 12.8829 12.8829 14.0970 14.0970 14.9993 14.9993 15.3577 15.3578 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 0.9998 0.9998 0.9963 0.9963 0.9869 0.9869 0.7423 0.7423 0.5413 0.5413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.5383-0.0000 ( 13718 PWs) bands (ev): -72.7944 -72.7944 -72.7938 -72.7938 -42.5933 -42.5933 -42.5933 -42.5933 -41.4596 -41.4596 -41.4596 -41.4596 -41.2881 -41.2881 -41.2880 -41.2880 -19.4581 -19.4581 -19.4126 -19.4126 -18.9842 -18.9842 -18.8829 -18.8829 -18.8209 -18.8209 -18.6655 -18.6655 -18.4958 -18.4958 -18.4407 -18.4407 -18.2243 -18.2243 -18.1589 -18.1589 -4.1257 -4.1257 -3.8339 -3.8339 -1.9396 -1.9396 -1.9303 -1.9303 -1.5649 -1.5649 -1.4672 -1.4672 -1.4193 -1.4193 -1.2871 -1.2871 -1.2777 -1.2777 -1.1670 -1.1670 -1.0758 -1.0758 -0.9015 -0.9015 -0.8108 -0.8108 -0.5472 -0.5472 -0.5064 -0.5064 -0.2019 -0.2019 -0.1439 -0.1439 0.0855 0.0855 0.2293 0.2293 0.2580 0.2580 0.5342 0.5342 0.6596 0.6596 0.7497 0.7497 0.8262 0.8262 1.1714 1.1714 1.3087 1.3087 1.3473 1.3473 1.3862 1.3862 1.4783 1.4783 1.5606 1.5606 5.6989 5.6989 5.7254 5.7254 5.7790 5.7790 5.7954 5.7954 5.8437 5.8437 5.8685 5.8685 6.2733 6.2733 6.3435 6.3435 6.8636 6.8636 6.9600 6.9600 11.0263 11.0263 12.1903 12.1903 12.9131 12.9131 14.4086 14.4086 14.7727 14.7727 15.4121 15.4122 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 0.9975 0.9975 0.9916 0.9916 0.7726 0.7726 0.3549 0.3549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.5383 0.1832 ( 13715 PWs) bands (ev): -72.7941 -72.7941 -72.7937 -72.7937 -42.5933 -42.5933 -42.5933 -42.5933 -41.4596 -41.4596 -41.4595 -41.4595 -41.2881 -41.2881 -41.2880 -41.2880 -19.4469 -19.4469 -19.4242 -19.4242 -18.9709 -18.9709 -18.9301 -18.9301 -18.7600 -18.7600 -18.6921 -18.6921 -18.4841 -18.4841 -18.4570 -18.4570 -18.2052 -18.2052 -18.1730 -18.1730 -4.0602 -4.0602 -3.9154 -3.9154 -1.9052 -1.9052 -1.7820 -1.7820 -1.7201 -1.7201 -1.5566 -1.5566 -1.4090 -1.4090 -1.3651 -1.3651 -1.2712 -1.2712 -1.2354 -1.2354 -0.9225 -0.9225 -0.8256 -0.8256 -0.6895 -0.6895 -0.5040 -0.5040 -0.4853 -0.4853 -0.2954 -0.2954 -0.2313 -0.2313 -0.0066 -0.0066 0.2011 0.2011 0.2772 0.2772 0.5561 0.5561 0.5897 0.5897 0.8560 0.8560 0.8964 0.8964 1.2214 1.2214 1.2790 1.2790 1.3144 1.3144 1.3412 1.3412 1.4989 1.4989 1.5393 1.5393 5.7228 5.7228 5.7338 5.7338 5.7707 5.7707 5.7839 5.7839 5.8461 5.8461 5.8623 5.8623 6.2932 6.2932 6.3243 6.3243 6.8869 6.8869 6.9351 6.9351 11.2104 11.2104 11.7040 11.7040 13.5974 13.5974 14.4926 14.4926 14.8099 14.8099 14.9960 14.9960 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 0.9999 0.9999 0.9986 0.9986 0.9964 0.9964 0.7403 0.7403 0.4640 0.4640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.7329-0.0000 ( 13722 PWs) bands (ev): -72.7945 -72.7945 -72.7937 -72.7937 -42.5936 -42.5936 -42.5936 -42.5936 -41.4601 -41.4601 -41.4601 -41.4601 -41.2883 -41.2883 -41.2883 -41.2883 -19.2895 -19.2895 -19.2886 -19.2886 -19.1024 -19.1024 -18.9999 -18.9999 -18.7900 -18.7900 -18.6696 -18.6696 -18.5136 -18.5136 -18.4573 -18.4573 -18.2294 -18.2294 -18.1674 -18.1674 -4.1405 -4.1405 -3.9630 -3.9630 -1.9225 -1.9225 -1.8793 -1.8793 -1.5259 -1.5259 -1.5063 -1.5063 -1.4066 -1.4066 -1.3686 -1.3686 -1.3546 -1.3546 -1.2523 -1.2523 -0.9228 -0.9228 -0.8442 -0.8442 -0.8145 -0.8145 -0.5063 -0.5063 -0.3516 -0.3516 -0.2957 -0.2957 -0.1965 -0.1965 0.0288 0.0288 0.0985 0.0985 0.3048 0.3048 0.5776 0.5776 0.6180 0.6180 0.6851 0.6851 0.8108 0.8108 1.2478 1.2478 1.2635 1.2635 1.3003 1.3003 1.3356 1.3356 1.4810 1.4810 1.5464 1.5464 5.6841 5.6841 5.7198 5.7198 5.7709 5.7709 5.7883 5.7883 5.8437 5.8437 5.8766 5.8766 6.2267 6.2267 6.2768 6.2768 6.8892 6.8892 6.9670 6.9670 12.2095 12.2095 13.0743 13.0743 13.1957 13.1957 13.7482 13.7482 14.1952 14.1952 14.4141 14.4141 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 0.9986 0.9986 0.9950 0.9950 0.7729 0.7729 0.2331 0.2331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.7329 0.1832 ( 13722 PWs) bands (ev): -72.7944 -72.7944 -72.7938 -72.7938 -42.5936 -42.5936 -42.5936 -42.5936 -41.4601 -41.4601 -41.4601 -41.4601 -41.2883 -41.2883 -41.2883 -41.2883 -19.2892 -19.2892 -19.2887 -19.2887 -19.0826 -19.0826 -19.0336 -19.0336 -18.7528 -18.7528 -18.6950 -18.6950 -18.5005 -18.5005 -18.4728 -18.4728 -18.2116 -18.2116 -18.1809 -18.1809 -4.0984 -4.0984 -4.0098 -4.0098 -1.9266 -1.9266 -1.8451 -1.8451 -1.5839 -1.5839 -1.5481 -1.5481 -1.4108 -1.4108 -1.3753 -1.3753 -1.3420 -1.3420 -1.1947 -1.1947 -0.9436 -0.9436 -0.7820 -0.7820 -0.7315 -0.7315 -0.5200 -0.5200 -0.3974 -0.3974 -0.2760 -0.2760 -0.2653 -0.2653 -0.0688 -0.0688 0.1709 0.1709 0.3223 0.3223 0.5767 0.5767 0.5945 0.5945 0.7351 0.7351 0.8107 0.8107 1.2493 1.2493 1.2673 1.2673 1.3008 1.3008 1.3305 1.3305 1.4838 1.4838 1.5202 1.5202 5.7073 5.7073 5.7311 5.7311 5.7616 5.7616 5.7761 5.7761 5.8476 5.8476 5.8668 5.8668 6.2335 6.2335 6.2596 6.2596 6.9112 6.9112 6.9496 6.9496 12.3445 12.3445 12.7080 12.7080 13.4171 13.4171 13.9319 13.9319 14.2518 14.2518 14.4606 14.4606 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 0.9999 0.9999 0.9993 0.9993 0.9980 0.9980 0.7191 0.7191 0.3838 0.3838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.6292 0.0000 ( 13709 PWs) bands (ev): -72.7941 -72.7941 -72.7935 -72.7935 -42.5933 -42.5933 -42.5933 -42.5933 -41.4596 -41.4596 -41.4595 -41.4595 -41.2881 -41.2881 -41.2880 -41.2880 -19.4355 -19.4355 -19.4134 -19.4134 -18.9750 -18.9750 -18.8854 -18.8854 -18.7960 -18.7960 -18.6705 -18.6705 -18.5099 -18.5099 -18.4616 -18.4616 -18.2291 -18.2291 -18.1772 -18.1772 -3.9888 -3.9888 -3.8939 -3.8939 -1.9246 -1.9246 -1.8245 -1.8245 -1.7051 -1.7051 -1.6432 -1.6432 -1.4291 -1.4291 -1.4178 -1.4178 -1.1661 -1.1661 -1.1648 -1.1648 -1.0538 -1.0538 -0.7488 -0.7488 -0.6869 -0.6869 -0.5487 -0.5487 -0.3396 -0.3396 -0.2603 -0.2603 0.0025 0.0025 0.0323 0.0323 0.0564 0.0564 0.3956 0.3956 0.5561 0.5561 0.5951 0.5951 0.7207 0.7207 0.8204 0.8204 1.1895 1.1895 1.2345 1.2345 1.2548 1.2548 1.2806 1.2806 1.4439 1.4439 1.5199 1.5199 5.7050 5.7050 5.7226 5.7226 5.7798 5.7798 5.7957 5.7957 5.8426 5.8426 5.8664 5.8664 6.2794 6.2794 6.3438 6.3438 6.8578 6.8578 6.9302 6.9302 11.5540 11.5540 12.6540 12.6540 13.3143 13.3143 13.5672 13.5672 14.0885 14.0885 14.6974 14.6974 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 0.9973 0.9973 0.9915 0.9915 0.7866 0.7866 0.3901 0.3901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.6292 0.1832 ( 13714 PWs) bands (ev): -72.7940 -72.7940 -72.7939 -72.7939 -42.5933 -42.5933 -42.5933 -42.5933 -41.4596 -41.4596 -41.4596 -41.4596 -41.2881 -41.2881 -41.2880 -41.2880 -19.4299 -19.4299 -19.4188 -19.4188 -18.9609 -18.9609 -18.9212 -18.9212 -18.7527 -18.7527 -18.6955 -18.6955 -18.4970 -18.4970 -18.4733 -18.4733 -18.2150 -18.2150 -18.1892 -18.1892 -3.9641 -3.9641 -3.9165 -3.9165 -1.9719 -1.9719 -1.9157 -1.9157 -1.6314 -1.6314 -1.5173 -1.5173 -1.5015 -1.5015 -1.4156 -1.4156 -1.1574 -1.1574 -1.0805 -1.0805 -1.0577 -1.0577 -0.8737 -0.8737 -0.6348 -0.6348 -0.5003 -0.5003 -0.3350 -0.3350 -0.2426 -0.2426 -0.1414 -0.1414 -0.0593 -0.0593 0.2126 0.2126 0.3583 0.3583 0.5790 0.5790 0.6696 0.6696 0.7107 0.7107 0.7792 0.7792 1.1951 1.1951 1.2175 1.2175 1.2804 1.2804 1.2913 1.2913 1.4408 1.4408 1.4843 1.4843 5.7265 5.7265 5.7350 5.7350 5.7689 5.7689 5.7861 5.7861 5.8413 5.8413 5.8572 5.8572 6.2928 6.2928 6.3250 6.3250 6.8734 6.8734 6.9120 6.9120 11.7314 11.7314 12.2003 12.2003 13.7117 13.7117 13.8959 13.8959 14.2452 14.2452 14.3647 14.3647 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 0.9999 0.9999 0.9999 0.9999 0.9988 0.9988 0.9958 0.9958 0.8026 0.8026 0.5573 0.5573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.4346 0.0000 ( 13730 PWs) bands (ev): -72.7952 -72.7952 -72.7945 -72.7945 -42.5925 -42.5925 -42.5925 -42.5925 -41.4583 -41.4583 -41.4583 -41.4583 -41.2875 -41.2875 -41.2874 -41.2874 -19.6392 -19.6392 -19.5920 -19.5920 -18.8573 -18.8573 -18.8361 -18.8361 -18.7342 -18.7342 -18.6665 -18.6665 -18.4812 -18.4812 -18.4419 -18.4419 -18.2229 -18.2229 -18.1832 -18.1832 -3.7523 -3.7523 -3.5889 -3.5889 -1.9358 -1.9358 -1.9330 -1.9330 -1.8950 -1.8950 -1.8768 -1.8768 -1.4576 -1.4576 -1.4252 -1.4252 -1.1788 -1.1788 -0.9529 -0.9529 -0.9037 -0.9037 -0.7079 -0.7079 -0.6219 -0.6219 -0.4583 -0.4583 -0.3133 -0.3133 -0.2451 -0.2451 0.0955 0.0955 0.1503 0.1503 0.2642 0.2642 0.3518 0.3518 0.5435 0.5435 0.6899 0.6899 0.7272 0.7272 0.8058 0.8058 1.1202 1.1202 1.1748 1.1748 1.2069 1.2069 1.2437 1.2437 1.4143 1.4143 1.5022 1.5022 5.6967 5.6967 5.7445 5.7445 5.7752 5.7752 5.7961 5.7961 5.8374 5.8374 5.8717 5.8717 6.4240 6.4240 6.5083 6.5083 6.7677 6.7677 6.8689 6.8689 10.3460 10.3460 11.7480 11.7480 12.4325 12.4325 13.4331 13.4331 14.5726 14.5726 14.7166 14.7166 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 0.9998 0.9998 0.9981 0.9981 0.9912 0.9912 0.8435 0.8435 0.3034 0.3034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.4346 0.1832 ( 13720 PWs) bands (ev): -72.7948 -72.7948 -72.7940 -72.7940 -42.5925 -42.5925 -42.5925 -42.5925 -41.4583 -41.4583 -41.4583 -41.4583 -41.2874 -41.2874 -41.2874 -41.2874 -19.6278 -19.6278 -19.6042 -19.6042 -18.8538 -18.8538 -18.8438 -18.8438 -18.7152 -18.7152 -18.6822 -18.6822 -18.4705 -18.4705 -18.4510 -18.4510 -18.2129 -18.2129 -18.1931 -18.1931 -3.7099 -3.7099 -3.6277 -3.6277 -2.0608 -2.0608 -2.0592 -2.0592 -1.7319 -1.7319 -1.6966 -1.6966 -1.5409 -1.5409 -1.4961 -1.4961 -1.0862 -1.0862 -0.9616 -0.9616 -0.8941 -0.8941 -0.7847 -0.7847 -0.5209 -0.5209 -0.4217 -0.4217 -0.3024 -0.3024 -0.2817 -0.2817 0.0260 0.0260 0.0631 0.0631 0.3004 0.3004 0.3479 0.3479 0.5885 0.5885 0.6440 0.6440 0.7753 0.7753 0.8676 0.8676 1.1335 1.1335 1.1773 1.1773 1.1938 1.1938 1.2098 1.2098 1.4213 1.4213 1.4665 1.4665 5.7153 5.7153 5.7449 5.7449 5.7801 5.7801 5.7955 5.7955 5.8389 5.8389 5.8585 5.8585 6.4452 6.4452 6.4887 6.4887 6.7923 6.7923 6.8434 6.8434 10.5680 10.5680 11.1552 11.1552 13.1905 13.1905 13.6069 13.6069 14.0747 14.0747 14.4847 14.4847 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 0.9998 0.9998 0.9973 0.9973 0.9916 0.9916 0.8289 0.8289 0.5350 0.5350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.2400 0.0000 ( 13729 PWs) bands (ev): -72.7956 -72.7956 -72.7941 -72.7941 -42.5917 -42.5917 -42.5917 -42.5917 -41.4571 -41.4571 -41.4570 -41.4570 -41.2868 -41.2868 -41.2867 -41.2867 -19.7915 -19.7915 -19.7209 -19.7209 -18.8830 -18.8830 -18.7941 -18.7941 -18.6618 -18.6618 -18.6464 -18.6464 -18.4530 -18.4530 -18.4029 -18.4029 -18.2186 -18.2186 -18.1798 -18.1798 -3.3797 -3.3797 -3.1635 -3.1635 -2.2788 -2.2788 -2.1797 -2.1797 -2.1047 -2.1047 -1.9001 -1.9001 -1.7991 -1.7991 -1.5015 -1.5015 -0.8152 -0.8152 -0.7869 -0.7869 -0.7596 -0.7596 -0.5895 -0.5895 -0.4815 -0.4815 -0.3429 -0.3429 -0.2935 -0.2935 -0.2118 -0.2118 0.1494 0.1494 0.2970 0.2970 0.3513 0.3513 0.4143 0.4143 0.4759 0.4759 0.7585 0.7585 0.8064 0.8064 0.8873 0.8873 0.9525 0.9525 1.0576 1.0576 1.1078 1.1078 1.1612 1.1612 1.4952 1.4952 1.5395 1.5395 5.6475 5.6475 5.7331 5.7331 5.7720 5.7720 5.7926 5.7926 5.8431 5.8431 5.9030 5.9030 6.6160 6.6160 6.6868 6.6868 6.7065 6.7065 6.8258 6.8258 9.3836 9.3836 11.1136 11.1136 11.6378 11.6378 13.4940 13.4940 14.3139 14.3139 14.6495 14.6495 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 0.9999 0.9999 0.9985 0.9985 0.9932 0.9932 0.7803 0.7803 0.0419 0.0419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.2400 0.1832 ( 13744 PWs) bands (ev): -72.7958 -72.7958 -72.7952 -72.7952 -42.5917 -42.5917 -42.5917 -42.5917 -41.4571 -41.4571 -41.4571 -41.4571 -41.2868 -41.2868 -41.2868 -41.2868 -19.7750 -19.7750 -19.7397 -19.7397 -18.8606 -18.8606 -18.8164 -18.8164 -18.6577 -18.6577 -18.6496 -18.6496 -18.4403 -18.4403 -18.4156 -18.4156 -18.2082 -18.2082 -18.1889 -18.1889 -3.3215 -3.3215 -3.2120 -3.2120 -2.2755 -2.2755 -2.2331 -2.2331 -2.0723 -2.0723 -1.9954 -1.9954 -1.6871 -1.6871 -1.5653 -1.5653 -0.8264 -0.8264 -0.7812 -0.7812 -0.6131 -0.6131 -0.5616 -0.5616 -0.4555 -0.4555 -0.4056 -0.4056 -0.3271 -0.3271 -0.2464 -0.2464 0.1625 0.1625 0.2827 0.2827 0.3492 0.3492 0.3762 0.3762 0.5682 0.5682 0.6607 0.6607 0.8514 0.8514 0.9470 0.9470 0.9808 0.9808 1.0149 1.0149 1.1018 1.1018 1.1402 1.1402 1.4865 1.4865 1.5129 1.5129 5.6710 5.6710 5.7120 5.7120 5.7760 5.7760 5.7860 5.7860 5.8552 5.8552 5.8870 5.8870 6.6302 6.6302 6.6633 6.6633 6.7335 6.7335 6.7898 6.7898 9.6512 9.6512 10.3521 10.3521 12.5599 12.5599 13.5846 13.5846 13.8306 13.8306 14.1946 14.1946 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 0.9980 0.9980 0.9958 0.9958 0.5929 0.5929 0.1237 0.1237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.0455-0.0000 ( 13763 PWs) bands (ev): -72.7971 -72.7971 -72.7951 -72.7951 -42.5914 -42.5914 -42.5914 -42.5914 -41.4566 -41.4566 -41.4566 -41.4566 -41.2866 -41.2866 -41.2864 -41.2864 -19.8532 -19.8532 -19.7678 -19.7678 -18.9096 -18.9096 -18.7662 -18.7662 -18.6593 -18.6593 -18.6198 -18.6198 -18.4436 -18.4436 -18.3825 -18.3825 -18.2177 -18.2177 -18.1693 -18.1693 -2.9077 -2.9077 -2.8723 -2.8723 -2.8201 -2.8201 -2.3186 -2.3186 -2.2837 -2.2837 -1.9346 -1.9346 -1.8806 -1.8806 -1.4905 -1.4905 -0.8827 -0.8827 -0.8527 -0.8527 -0.5283 -0.5283 -0.3723 -0.3723 -0.3522 -0.3522 -0.3421 -0.3421 -0.2036 -0.2036 -0.1528 -0.1528 0.0188 0.0188 0.3227 0.3227 0.4033 0.4033 0.4202 0.4202 0.4320 0.4320 0.7782 0.7782 0.8432 0.8432 0.9373 0.9373 0.9673 0.9673 1.0039 1.0039 1.0807 1.0807 1.1102 1.1102 1.5572 1.5572 1.5882 1.5882 5.6148 5.6148 5.7061 5.7061 5.7630 5.7630 5.7847 5.7847 5.8527 5.8527 5.9132 5.9132 6.6879 6.6879 6.7262 6.7262 6.7593 6.7593 6.8185 6.8185 8.9067 8.9067 10.8415 10.8415 11.2312 11.2312 13.7844 13.7844 14.1717 14.1717 14.7421 14.7422 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 0.9992 0.9992 0.9962 0.9962 0.6373 0.6373 0.0202 0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.0455 0.1832 ( 13741 PWs) bands (ev): -72.7957 -72.7957 -72.7951 -72.7951 -42.5914 -42.5914 -42.5914 -42.5914 -41.4566 -41.4566 -41.4566 -41.4566 -41.2865 -41.2865 -41.2865 -41.2865 -19.8336 -19.8336 -19.7910 -19.7910 -18.8757 -18.8757 -18.8059 -18.8059 -18.6453 -18.6453 -18.6269 -18.6269 -18.4283 -18.4283 -18.3983 -18.3983 -18.2039 -18.2039 -18.1801 -18.1801 -2.8597 -2.8597 -2.8336 -2.8336 -2.7973 -2.7973 -2.5333 -2.5333 -2.1816 -2.1816 -2.0593 -2.0593 -1.7418 -1.7418 -1.5877 -1.5877 -0.8235 -0.8235 -0.7198 -0.7198 -0.5571 -0.5571 -0.4878 -0.4878 -0.4010 -0.4010 -0.3220 -0.3220 -0.1853 -0.1853 -0.1616 -0.1616 0.1444 0.1444 0.2950 0.2950 0.4024 0.4024 0.4429 0.4429 0.5213 0.5213 0.7682 0.7682 0.7973 0.7973 0.8299 0.8299 0.9823 0.9823 1.0261 1.0261 1.0877 1.0877 1.1031 1.1031 1.5422 1.5422 1.5653 1.5653 5.6397 5.6397 5.6867 5.6867 5.7725 5.7725 5.7824 5.7824 5.8699 5.8699 5.9003 5.9003 6.7200 6.7200 6.7380 6.7380 6.7556 6.7556 6.7855 6.7855 9.1988 9.1988 9.9623 9.9623 12.2659 12.2659 13.4844 13.4844 13.9772 13.9772 14.3928 14.3928 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 0.9984 0.9984 0.9968 0.9968 0.3315 0.3315 0.0503 0.0503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2982-0.0000 ( 13730 PWs) bands (ev): -72.7950 -72.7950 -72.7943 -72.7943 -42.5925 -42.5925 -42.5925 -42.5925 -41.4583 -41.4583 -41.4583 -41.4583 -41.2875 -41.2875 -41.2874 -41.2874 -19.6585 -19.6585 -19.5924 -19.5924 -18.8583 -18.8583 -18.8547 -18.8547 -18.7336 -18.7336 -18.6633 -18.6633 -18.4740 -18.4740 -18.4265 -18.4265 -18.2188 -18.2188 -18.1650 -18.1650 -3.8537 -3.8537 -3.5550 -3.5550 -2.0845 -2.0845 -1.9496 -1.9496 -1.7685 -1.7685 -1.7540 -1.7540 -1.5010 -1.5010 -1.4211 -1.4211 -1.1420 -1.1420 -0.9240 -0.9240 -0.9076 -0.9076 -0.8248 -0.8248 -0.6900 -0.6900 -0.5293 -0.5293 -0.4699 -0.4699 -0.1575 -0.1575 0.1239 0.1239 0.1732 0.1732 0.2605 0.2605 0.3240 0.3240 0.4639 0.4639 0.7334 0.7334 0.8299 0.8299 0.8624 0.8624 1.1251 1.1251 1.1561 1.1561 1.2465 1.2465 1.2971 1.2971 1.5010 1.5010 1.5732 1.5732 5.6971 5.6971 5.7411 5.7411 5.7784 5.7784 5.7984 5.7984 5.8430 5.8430 5.8674 5.8674 6.4264 6.4264 6.5085 6.5085 6.7993 6.7993 6.8938 6.8938 9.9837 9.9837 11.4849 11.4849 12.1403 12.1403 14.2549 14.2549 14.9655 14.9655 15.2542 15.2542 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 0.9998 0.9998 0.9976 0.9976 0.9896 0.9896 0.7823 0.7823 0.3730 0.3730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2982 0.1832 ( 13717 PWs) bands (ev): -72.7948 -72.7948 -72.7936 -72.7936 -42.5925 -42.5925 -42.5925 -42.5925 -41.4583 -41.4583 -41.4583 -41.4583 -41.2874 -41.2874 -41.2874 -41.2874 -19.6430 -19.6430 -19.6100 -19.6100 -18.8565 -18.8565 -18.8547 -18.8547 -18.7165 -18.7165 -18.6814 -18.6814 -18.4627 -18.4627 -18.4393 -18.4393 -18.2039 -18.2039 -18.1772 -18.1772 -3.7849 -3.7849 -3.6362 -3.6362 -2.0770 -2.0770 -1.9720 -1.9720 -1.7943 -1.7943 -1.6135 -1.6135 -1.5975 -1.5975 -1.4914 -1.4914 -1.0929 -1.0929 -0.9880 -0.9880 -0.8562 -0.8562 -0.8028 -0.8028 -0.5658 -0.5658 -0.5118 -0.5118 -0.3967 -0.3967 -0.2430 -0.2430 0.0293 0.0293 0.0597 0.0597 0.2751 0.2751 0.2941 0.2941 0.5676 0.5676 0.6532 0.6532 0.8976 0.8976 0.9578 0.9578 1.1439 1.1439 1.1548 1.1548 1.2154 1.2154 1.2531 1.2531 1.5093 1.5093 1.5462 1.5462 5.7158 5.7158 5.7437 5.7437 5.7821 5.7821 5.7976 5.7976 5.8419 5.8419 5.8544 5.8544 6.4473 6.4473 6.4910 6.4910 6.8224 6.8224 6.8705 6.8705 10.2189 10.2189 10.8414 10.8414 12.9690 12.9690 14.1330 14.1330 14.4814 14.4814 14.8871 14.8871 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 0.9998 0.9998 0.9968 0.9968 0.9902 0.9902 0.7958 0.7958 0.6071 0.6071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4928-0.0000 ( 13718 PWs) bands (ev): -72.7944 -72.7944 -72.7938 -72.7938 -42.5933 -42.5933 -42.5933 -42.5933 -41.4596 -41.4596 -41.4596 -41.4596 -41.2881 -41.2881 -41.2880 -41.2880 -19.4581 -19.4581 -19.4126 -19.4126 -18.9842 -18.9842 -18.8829 -18.8829 -18.8209 -18.8209 -18.6655 -18.6655 -18.4958 -18.4958 -18.4407 -18.4407 -18.2243 -18.2243 -18.1589 -18.1589 -4.1257 -4.1257 -3.8339 -3.8339 -1.9396 -1.9396 -1.9303 -1.9303 -1.5649 -1.5649 -1.4672 -1.4672 -1.4193 -1.4193 -1.2871 -1.2871 -1.2777 -1.2777 -1.1670 -1.1670 -1.0758 -1.0758 -0.9015 -0.9015 -0.8108 -0.8108 -0.5472 -0.5472 -0.5064 -0.5064 -0.2019 -0.2019 -0.1439 -0.1439 0.0855 0.0855 0.2293 0.2293 0.2580 0.2580 0.5342 0.5342 0.6596 0.6596 0.7497 0.7497 0.8262 0.8262 1.1714 1.1714 1.3087 1.3087 1.3473 1.3473 1.3862 1.3862 1.4783 1.4783 1.5606 1.5606 5.6989 5.6989 5.7254 5.7254 5.7790 5.7790 5.7954 5.7954 5.8437 5.8437 5.8685 5.8685 6.2733 6.2733 6.3435 6.3435 6.8636 6.8636 6.9600 6.9600 11.0263 11.0263 12.1903 12.1903 12.9131 12.9131 14.4086 14.4086 14.7727 14.7727 15.4121 15.4122 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 0.9975 0.9975 0.9916 0.9916 0.7726 0.7726 0.3549 0.3549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4928 0.1832 ( 13715 PWs) bands (ev): -72.7941 -72.7941 -72.7937 -72.7937 -42.5933 -42.5933 -42.5933 -42.5933 -41.4596 -41.4596 -41.4595 -41.4595 -41.2881 -41.2881 -41.2880 -41.2880 -19.4469 -19.4469 -19.4242 -19.4242 -18.9709 -18.9709 -18.9301 -18.9301 -18.7600 -18.7600 -18.6921 -18.6921 -18.4841 -18.4841 -18.4570 -18.4570 -18.2052 -18.2052 -18.1730 -18.1730 -4.0602 -4.0602 -3.9154 -3.9154 -1.9052 -1.9052 -1.7820 -1.7820 -1.7201 -1.7201 -1.5566 -1.5566 -1.4090 -1.4090 -1.3651 -1.3651 -1.2712 -1.2712 -1.2354 -1.2354 -0.9225 -0.9225 -0.8256 -0.8256 -0.6895 -0.6895 -0.5040 -0.5040 -0.4853 -0.4853 -0.2954 -0.2954 -0.2313 -0.2313 -0.0066 -0.0066 0.2011 0.2011 0.2772 0.2772 0.5561 0.5561 0.5897 0.5897 0.8560 0.8560 0.8964 0.8964 1.2214 1.2214 1.2790 1.2790 1.3144 1.3144 1.3412 1.3412 1.4989 1.4989 1.5393 1.5393 5.7228 5.7228 5.7338 5.7338 5.7707 5.7707 5.7839 5.7839 5.8461 5.8461 5.8623 5.8623 6.2932 6.2932 6.3243 6.3243 6.8869 6.8869 6.9351 6.9351 11.2104 11.2104 11.7040 11.7040 13.5974 13.5974 14.4926 14.4926 14.8099 14.8099 14.9960 14.9960 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 0.9999 0.9999 0.9986 0.9986 0.9964 0.9964 0.7403 0.7403 0.4640 0.4640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6874-0.0000 ( 13734 PWs) bands (ev): -72.7961 -72.7961 -72.7930 -72.7930 -42.5936 -42.5936 -42.5936 -42.5936 -41.4601 -41.4601 -41.4601 -41.4601 -41.2883 -41.2883 -41.2883 -41.2883 -19.2896 -19.2896 -19.2885 -19.2885 -19.1049 -19.1049 -18.9959 -18.9959 -18.7914 -18.7914 -18.6673 -18.6673 -18.5215 -18.5215 -18.4507 -18.4507 -18.2341 -18.2341 -18.1636 -18.1636 -4.1680 -4.1680 -3.9276 -3.9276 -1.9626 -1.9626 -1.9291 -1.9291 -1.4860 -1.4860 -1.4725 -1.4725 -1.4139 -1.4139 -1.3631 -1.3631 -1.2219 -1.2219 -1.1555 -1.1555 -1.0170 -1.0170 -1.0113 -1.0113 -0.8594 -0.8594 -0.4858 -0.4858 -0.3437 -0.3437 -0.2497 -0.2497 -0.2244 -0.2244 0.1361 0.1361 0.1536 0.1536 0.1811 0.1811 0.6417 0.6417 0.6593 0.6593 0.6746 0.6746 0.6784 0.6784 1.2407 1.2407 1.2967 1.2967 1.3560 1.3560 1.3889 1.3889 1.4146 1.4146 1.5167 1.5167 5.6821 5.6821 5.7242 5.7242 5.7707 5.7707 5.7876 5.7876 5.8388 5.8388 5.8718 5.8718 6.2274 6.2274 6.2711 6.2711 6.8918 6.8918 6.9608 6.9608 12.1653 12.1653 13.0417 13.0417 13.4159 13.4159 13.6956 13.6956 13.9723 13.9723 14.6437 14.6437 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 0.9986 0.9986 0.9952 0.9952 0.8295 0.8295 0.3008 0.3008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6874 0.1832 ( 13727 PWs) bands (ev): -72.7946 -72.7946 -72.7940 -72.7940 -42.5936 -42.5936 -42.5936 -42.5936 -41.4601 -41.4601 -41.4601 -41.4601 -41.2883 -41.2883 -41.2883 -41.2883 -19.2892 -19.2892 -19.2887 -19.2887 -19.0842 -19.0842 -19.0323 -19.0323 -18.7517 -18.7517 -18.6925 -18.6925 -18.5060 -18.5060 -18.4716 -18.4716 -18.2129 -18.2129 -18.1785 -18.1785 -4.1137 -4.1137 -3.9942 -3.9942 -1.8892 -1.8892 -1.8758 -1.8758 -1.5474 -1.5474 -1.5369 -1.5369 -1.3963 -1.3963 -1.3756 -1.3756 -1.3348 -1.3348 -1.3208 -1.3208 -0.8738 -0.8738 -0.8010 -0.8010 -0.7604 -0.7604 -0.5001 -0.5001 -0.4619 -0.4619 -0.2776 -0.2776 -0.2298 -0.2298 0.0151 0.0151 0.2329 0.2329 0.2632 0.2632 0.5336 0.5336 0.5494 0.5494 0.7531 0.7531 0.8011 0.8011 1.2633 1.2633 1.2898 1.2898 1.3392 1.3392 1.3549 1.3549 1.4426 1.4426 1.4936 1.4936 5.7060 5.7060 5.7293 5.7293 5.7580 5.7580 5.7756 5.7756 5.8472 5.8472 5.8700 5.8700 6.2352 6.2352 6.2636 6.2636 6.9060 6.9060 6.9465 6.9465 12.3034 12.3034 12.6757 12.6757 13.6132 13.6132 14.1294 14.1294 14.1676 14.1676 14.2946 14.2946 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 0.9999 0.9999 0.9995 0.9995 0.9980 0.9980 0.7246 0.7246 0.3299 0.3299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8820-0.0000 ( 13727 PWs) bands (ev): -72.7960 -72.7960 -72.7930 -72.7930 -42.5933 -42.5933 -42.5933 -42.5933 -41.4596 -41.4596 -41.4595 -41.4595 -41.2881 -41.2881 -41.2880 -41.2880 -19.4254 -19.4254 -19.4145 -19.4145 -18.9725 -18.9725 -18.8822 -18.8822 -18.7873 -18.7873 -18.6687 -18.6687 -18.5310 -18.5310 -18.4580 -18.4580 -18.2423 -18.2423 -18.1759 -18.1759 -4.0072 -4.0072 -3.8252 -3.8252 -2.0064 -2.0064 -1.9496 -1.9496 -1.6168 -1.6168 -1.5404 -1.5404 -1.4684 -1.4684 -1.3547 -1.3547 -1.1230 -1.1230 -1.1138 -1.1138 -1.0696 -1.0696 -0.8817 -0.8817 -0.8127 -0.8127 -0.4910 -0.4910 -0.2491 -0.2491 -0.1905 -0.1905 -0.0669 -0.0669 0.1186 0.1186 0.2045 0.2045 0.3294 0.3294 0.5126 0.5126 0.6277 0.6277 0.6443 0.6443 0.7578 0.7578 1.1975 1.1975 1.2434 1.2434 1.2695 1.2695 1.2897 1.2897 1.3642 1.3642 1.4782 1.4782 5.6989 5.6989 5.7263 5.7263 5.7757 5.7757 5.7961 5.7961 5.8382 5.8382 5.8649 5.8649 6.2799 6.2799 6.3442 6.3442 6.8481 6.8481 6.9113 6.9113 11.9132 11.9132 12.9222 12.9222 13.1194 13.1194 13.6195 13.6195 13.8104 13.8104 14.4726 14.4726 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 0.9999 0.9999 0.9980 0.9980 0.9912 0.9912 0.8355 0.8355 0.4176 0.4176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8820 0.1832 ( 13727 PWs) bands (ev): -72.7955 -72.7955 -72.7934 -72.7934 -42.5933 -42.5933 -42.5933 -42.5933 -41.4596 -41.4596 -41.4596 -41.4596 -41.2881 -41.2881 -41.2881 -41.2881 -19.4225 -19.4225 -19.4171 -19.4171 -18.9577 -18.9577 -18.9172 -18.9172 -18.7469 -18.7469 -18.6928 -18.6928 -18.5130 -18.5130 -18.4775 -18.4775 -18.2229 -18.2229 -18.1902 -18.1902 -3.9652 -3.9652 -3.8745 -3.8745 -1.9721 -1.9721 -1.8993 -1.8993 -1.7031 -1.7031 -1.5862 -1.5862 -1.4414 -1.4414 -1.3705 -1.3705 -1.1770 -1.1770 -1.1208 -1.1208 -0.9793 -0.9793 -0.9158 -0.9158 -0.6932 -0.6932 -0.4693 -0.4693 -0.3609 -0.3609 -0.2013 -0.2013 -0.0819 -0.0819 0.1015 0.1015 0.2769 0.2769 0.3549 0.3549 0.5321 0.5321 0.5709 0.5709 0.6724 0.6724 0.7466 0.7466 1.1818 1.1818 1.2260 1.2260 1.2973 1.2973 1.3043 1.3043 1.3737 1.3737 1.4400 1.4400 5.7219 5.7219 5.7333 5.7333 5.7654 5.7654 5.7883 5.7883 5.8368 5.8368 5.8588 5.8588 6.2975 6.2975 6.3243 6.3243 6.8636 6.8636 6.8954 6.8954 12.0804 12.0804 12.5162 12.5162 13.3170 13.3170 13.7194 13.7194 14.1208 14.1208 14.2881 14.2881 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 0.9999 0.9999 0.9991 0.9991 0.9950 0.9950 0.8494 0.8494 0.5288 0.5288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4801 0.0000 ( 13735 PWs) bands (ev): -72.7960 -72.7960 -72.7941 -72.7941 -42.5925 -42.5925 -42.5925 -42.5925 -41.4583 -41.4583 -41.4583 -41.4583 -41.2874 -41.2874 -41.2874 -41.2874 -19.6177 -19.6177 -19.5930 -19.5930 -18.8602 -18.8602 -18.8128 -18.8128 -18.7343 -18.7343 -18.6682 -18.6682 -18.4963 -18.4963 -18.4503 -18.4503 -18.2418 -18.2418 -18.1893 -18.1893 -3.6948 -3.6948 -3.5582 -3.5582 -2.0851 -2.0851 -2.0015 -2.0015 -1.8133 -1.8133 -1.7135 -1.7135 -1.5036 -1.5036 -1.3714 -1.3714 -1.2621 -1.2621 -0.9466 -0.9466 -0.9015 -0.9015 -0.7039 -0.7039 -0.6210 -0.6210 -0.4122 -0.4122 -0.2469 -0.2469 -0.0816 -0.0816 0.0639 0.0639 0.1934 0.1934 0.2272 0.2272 0.4306 0.4306 0.5423 0.5423 0.6154 0.6154 0.6498 0.6498 0.7433 0.7433 1.1095 1.1095 1.1296 1.1296 1.1769 1.1769 1.2161 1.2161 1.3391 1.3391 1.4329 1.4329 5.6965 5.6965 5.7467 5.7467 5.7692 5.7692 5.7926 5.7926 5.8361 5.8361 5.8733 5.8733 6.4302 6.4302 6.5102 6.5102 6.7314 6.7314 6.8373 6.8373 10.8600 10.8600 12.0893 12.0893 12.6203 12.6203 12.8811 12.8811 14.0298 14.0298 14.1695 14.1695 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 0.9998 0.9998 0.9988 0.9988 0.9932 0.9932 0.8565 0.8565 0.2780 0.2780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4801 0.1832 ( 13742 PWs) bands (ev): -72.7953 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14.6968 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 0.9998 0.9998 0.9980 0.9980 0.9940 0.9940 0.8653 0.8653 0.5926 0.5926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2855 0.0000 ( 13757 PWs) bands (ev): -72.7963 -72.7963 -72.7957 -72.7957 -42.5918 -42.5918 -42.5917 -42.5917 -41.4571 -41.4571 -41.4571 -41.4571 -41.2868 -41.2868 -41.2868 -41.2868 -19.7648 -19.7648 -19.7204 -19.7204 -18.8523 -18.8523 -18.8152 -18.8152 -18.6652 -18.6652 -18.6492 -18.6492 -18.4506 -18.4506 -18.4165 -18.4165 -18.2328 -18.2328 -18.1978 -18.1978 -3.2867 -3.2867 -3.1724 -3.1724 -2.3063 -2.3063 -2.1540 -2.1540 -2.0247 -2.0247 -1.9232 -1.9232 -1.7540 -1.7540 -1.4980 -1.4980 -1.0000 -1.0000 -0.6984 -0.6984 -0.6696 -0.6696 -0.5526 -0.5526 -0.3970 -0.3970 -0.3128 -0.3128 -0.2958 -0.2958 -0.1631 -0.1631 0.1987 0.1987 0.2432 0.2432 0.3971 0.3971 0.4275 0.4275 0.5612 0.5612 0.5887 0.5887 0.7261 0.7261 0.7662 0.7662 0.9388 0.9388 1.0578 1.0578 1.0809 1.0809 1.1291 1.1291 1.3821 1.3821 1.4344 1.4344 5.6497 5.6497 5.7342 5.7342 5.7611 5.7611 5.7824 5.7824 5.8418 5.8418 5.9082 5.9082 6.5813 6.5813 6.6489 6.6489 6.6854 6.6854 6.7880 6.7880 9.9336 9.9336 11.4233 11.4233 12.0298 12.0298 12.6278 12.6278 13.8229 13.8229 14.1109 14.1109 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 0.9999 0.9999 0.9993 0.9993 0.9968 0.9968 0.7969 0.7969 0.0288 0.0288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2855 0.1832 ( 13742 PWs) bands (ev): -72.7957 -72.7957 -72.7952 -72.7952 -42.5917 -42.5917 -42.5917 -42.5917 -41.4571 -41.4571 -41.4571 -41.4571 -41.2868 -41.2868 -41.2867 -41.2867 -19.7540 -19.7540 -19.7318 -19.7318 -18.8441 -18.8441 -18.8257 -18.8257 -18.6598 -18.6598 -18.6515 -18.6515 -18.4417 -18.4417 -18.4247 -18.4247 -18.2243 -18.2243 -18.2068 -18.2068 -3.2518 -3.2518 -3.1942 -3.1942 -2.2603 -2.2603 -2.1547 -2.1547 -2.0864 -2.0864 -2.0446 -2.0446 -1.6460 -1.6460 -1.5424 -1.5424 -0.8774 -0.8774 -0.7424 -0.7424 -0.6073 -0.6073 -0.5401 -0.5401 -0.3889 -0.3889 -0.3484 -0.3484 -0.2966 -0.2966 -0.2207 -0.2207 0.1826 0.1826 0.2008 0.2008 0.3998 0.3998 0.4178 0.4178 0.5894 0.5894 0.6228 0.6228 0.7225 0.7225 0.8353 0.8353 0.9654 0.9654 1.0245 1.0245 1.0820 1.0820 1.1067 1.1067 1.3688 1.3688 1.3999 1.3999 5.6733 5.6733 5.7162 5.7162 5.7675 5.7675 5.7805 5.7805 5.8604 5.8604 5.8923 5.8923 6.6121 6.6121 6.6500 6.6500 6.6949 6.6949 6.7503 6.7503 10.1714 10.1714 10.7919 10.7919 12.6481 12.6481 12.9379 12.9379 13.3291 13.3291 14.1495 14.1495 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 0.9989 0.9989 0.9972 0.9972 0.4984 0.4984 0.0872 0.0872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0909-0.0000 ( 13753 PWs) bands (ev): -72.7961 -72.7961 -72.7956 -72.7956 -42.5914 -42.5914 -42.5914 -42.5914 -41.4566 -41.4566 -41.4566 -41.4566 -41.2866 -41.2866 -41.2865 -41.2865 -19.8285 -19.8285 -19.7664 -19.7664 -18.8809 -18.8809 -18.7925 -18.7925 -18.6624 -18.6624 -18.6241 -18.6241 -18.4372 -18.4372 -18.3919 -18.3919 -18.2228 -18.2228 -18.1946 -18.1946 -2.8771 -2.8771 -2.8379 -2.8379 -2.7647 -2.7647 -2.3956 -2.3956 -2.1443 -2.1443 -1.9567 -1.9567 -1.8793 -1.8793 -1.4847 -1.4847 -0.8197 -0.8197 -0.7413 -0.7413 -0.5405 -0.5405 -0.5256 -0.5256 -0.3403 -0.3403 -0.2811 -0.2811 -0.2470 -0.2470 -0.0888 -0.0888 0.1336 0.1336 0.3161 0.3161 0.4129 0.4129 0.4477 0.4477 0.5000 0.5000 0.7166 0.7166 0.7935 0.7935 0.8398 0.8398 0.8938 0.8938 0.9059 0.9059 1.0499 1.0499 1.0888 1.0888 1.4483 1.4483 1.4934 1.4934 5.6183 5.6183 5.7150 5.7150 5.7577 5.7577 5.7794 5.7794 5.8555 5.8555 5.9252 5.9252 6.5886 6.5886 6.7259 6.7259 6.7609 6.7609 6.7902 6.7902 9.3789 9.3789 11.0917 11.0917 11.5926 11.5926 12.9047 12.9047 13.9068 13.9068 14.2489 14.2489 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 0.9995 0.9995 0.9974 0.9974 0.5879 0.5879 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0909 0.1832 ( 13744 PWs) bands (ev): -72.7959 -72.7959 -72.7952 -72.7952 -42.5914 -42.5914 -42.5914 -42.5914 -41.4566 -41.4566 -41.4566 -41.4566 -41.2865 -41.2865 -41.2865 -41.2865 -19.8138 -19.8138 -19.7828 -19.7828 -18.8608 -18.8608 -18.8175 -18.8175 -18.6493 -18.6493 -18.6307 -18.6307 -18.4260 -18.4260 -18.4034 -18.4034 -18.2156 -18.2156 -18.2016 -18.2016 -2.8675 -2.8675 -2.8479 -2.8479 -2.6568 -2.6568 -2.4356 -2.4356 -2.2289 -2.2289 -2.1354 -2.1354 -1.6892 -1.6892 -1.5409 -1.5409 -0.7614 -0.7614 -0.6726 -0.6726 -0.5226 -0.5226 -0.4923 -0.4923 -0.4119 -0.4119 -0.3175 -0.3175 -0.1826 -0.1826 -0.1144 -0.1144 0.1169 0.1169 0.2130 0.2130 0.4361 0.4361 0.4827 0.4827 0.5894 0.5894 0.7066 0.7066 0.7986 0.7986 0.8190 0.8190 0.8634 0.8634 0.9133 0.9133 1.0653 1.0653 1.0832 1.0832 1.4325 1.4325 1.4642 1.4642 5.6466 5.6466 5.6923 5.6923 5.7634 5.7634 5.7734 5.7734 5.8720 5.8720 5.9081 5.9081 6.6392 6.6392 6.7284 6.7284 6.7433 6.7433 6.7554 6.7554 9.6466 9.6466 10.3411 10.3411 12.4734 12.4734 13.0704 13.0704 13.4575 13.4575 13.9110 13.9110 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 0.9992 0.9992 0.9983 0.9983 0.2985 0.2985 0.0291 0.0291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1037-0.0000 ( 13729 PWs) bands (ev): -72.7956 -72.7956 -72.7941 -72.7941 -42.5917 -42.5917 -42.5917 -42.5917 -41.4571 -41.4571 -41.4570 -41.4570 -41.2868 -41.2868 -41.2867 -41.2867 -19.7915 -19.7915 -19.7209 -19.7209 -18.8830 -18.8830 -18.7941 -18.7941 -18.6618 -18.6618 -18.6464 -18.6464 -18.4530 -18.4530 -18.4029 -18.4029 -18.2186 -18.2186 -18.1798 -18.1798 -3.3797 -3.3797 -3.1635 -3.1635 -2.2788 -2.2788 -2.1797 -2.1797 -2.1047 -2.1047 -1.9001 -1.9001 -1.7991 -1.7991 -1.5015 -1.5015 -0.8152 -0.8152 -0.7869 -0.7869 -0.7596 -0.7596 -0.5895 -0.5895 -0.4815 -0.4815 -0.3429 -0.3429 -0.2935 -0.2935 -0.2118 -0.2118 0.1494 0.1494 0.2970 0.2970 0.3513 0.3513 0.4143 0.4143 0.4759 0.4759 0.7585 0.7585 0.8064 0.8064 0.8873 0.8873 0.9525 0.9525 1.0576 1.0576 1.1078 1.1078 1.1612 1.1612 1.4952 1.4952 1.5395 1.5395 5.6475 5.6475 5.7331 5.7331 5.7720 5.7720 5.7926 5.7926 5.8431 5.8431 5.9030 5.9030 6.6160 6.6160 6.6868 6.6868 6.7065 6.7065 6.8258 6.8258 9.3836 9.3836 11.1136 11.1136 11.6378 11.6378 13.4940 13.4940 14.3139 14.3139 14.6495 14.6495 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 0.9999 0.9999 0.9985 0.9985 0.9932 0.9932 0.7803 0.7803 0.0419 0.0419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1037 0.1832 ( 13744 PWs) bands (ev): -72.7958 -72.7958 -72.7952 -72.7952 -42.5917 -42.5917 -42.5917 -42.5917 -41.4571 -41.4571 -41.4571 -41.4571 -41.2868 -41.2868 -41.2868 -41.2868 -19.7750 -19.7750 -19.7397 -19.7397 -18.8606 -18.8606 -18.8164 -18.8164 -18.6577 -18.6577 -18.6496 -18.6496 -18.4403 -18.4403 -18.4156 -18.4156 -18.2082 -18.2082 -18.1889 -18.1889 -3.3215 -3.3215 -3.2120 -3.2120 -2.2755 -2.2755 -2.2331 -2.2331 -2.0723 -2.0723 -1.9954 -1.9954 -1.6871 -1.6871 -1.5653 -1.5653 -0.8264 -0.8264 -0.7812 -0.7812 -0.6131 -0.6131 -0.5616 -0.5616 -0.4555 -0.4555 -0.4056 -0.4056 -0.3271 -0.3271 -0.2464 -0.2464 0.1625 0.1625 0.2827 0.2827 0.3492 0.3492 0.3762 0.3762 0.5682 0.5682 0.6607 0.6607 0.8514 0.8514 0.9470 0.9470 0.9808 0.9808 1.0149 1.0149 1.1018 1.1018 1.1402 1.1402 1.4865 1.4865 1.5129 1.5129 5.6710 5.6710 5.7120 5.7120 5.7760 5.7760 5.7860 5.7860 5.8552 5.8552 5.8870 5.8870 6.6302 6.6302 6.6633 6.6633 6.7335 6.7335 6.7898 6.7898 9.6512 9.6512 10.3521 10.3521 12.5599 12.5599 13.5846 13.5846 13.8306 13.8306 14.1946 14.1946 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 0.9980 0.9980 0.9958 0.9958 0.5929 0.5929 0.1237 0.1237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.4474-0.0000 ( 13720 PWs) bands (ev): -72.7946 -72.7946 -72.7937 -72.7937 -42.5933 -42.5933 -42.5933 -42.5933 -41.4596 -41.4596 -41.4595 -41.4595 -41.2881 -41.2881 -41.2880 -41.2880 -19.4489 -19.4489 -19.4128 -19.4128 -18.9801 -18.9801 -18.8854 -18.8854 -18.8102 -18.8102 -18.6688 -18.6688 -18.4944 -18.4944 -18.4555 -18.4555 -18.2219 -18.2219 -18.1699 -18.1699 -4.0573 -4.0573 -3.8773 -3.8773 -1.8638 -1.8638 -1.8553 -1.8553 -1.7130 -1.7130 -1.5755 -1.5755 -1.4479 -1.4479 -1.3768 -1.3768 -1.2363 -1.2363 -1.1692 -1.1692 -1.0183 -1.0183 -0.7578 -0.7578 -0.7295 -0.7295 -0.5679 -0.5679 -0.3982 -0.3982 -0.3027 -0.3027 -0.1124 -0.1124 0.0391 0.0391 0.1571 0.1571 0.3509 0.3509 0.5713 0.5713 0.6501 0.6501 0.6678 0.6678 0.8795 0.8795 1.1990 1.1990 1.2693 1.2693 1.2828 1.2828 1.3156 1.3156 1.4651 1.4651 1.5691 1.5691 5.7037 5.7037 5.7210 5.7210 5.7783 5.7783 5.7949 5.7949 5.8448 5.8448 5.8665 5.8665 6.2757 6.2757 6.3409 6.3409 6.8589 6.8589 6.9492 6.9492 11.2159 11.2159 12.3627 12.3627 13.0640 13.0640 14.0002 14.0002 14.5408 14.5408 15.0299 15.0300 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 0.9976 0.9976 0.9919 0.9919 0.7586 0.7586 0.3897 0.3897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.4474 0.1832 ( 13706 PWs) bands (ev): -72.7936 -72.7936 -72.7936 -72.7936 -42.5933 -42.5933 -42.5933 -42.5933 -41.4596 -41.4596 -41.4595 -41.4595 -41.2881 -41.2881 -41.2880 -41.2880 -19.4399 -19.4399 -19.4219 -19.4219 -18.9665 -18.9665 -18.9265 -18.9265 -18.7581 -18.7581 -18.6949 -18.6949 -18.4848 -18.4848 -18.4654 -18.4654 -18.2078 -18.2078 -18.1820 -18.1820 -4.0134 -4.0134 -3.9233 -3.9233 -1.9507 -1.9507 -1.8771 -1.8771 -1.6335 -1.6335 -1.4915 -1.4915 -1.4742 -1.4742 -1.4251 -1.4251 -1.2120 -1.2120 -1.1461 -1.1461 -1.0077 -1.0077 -0.8540 -0.8540 -0.6287 -0.6287 -0.4550 -0.4550 -0.4021 -0.4021 -0.3276 -0.3276 -0.2080 -0.2080 -0.0625 -0.0625 0.1817 0.1817 0.3194 0.3194 0.5916 0.5916 0.6313 0.6313 0.7828 0.7828 0.8781 0.8781 1.2124 1.2124 1.2662 1.2662 1.2758 1.2758 1.2941 1.2941 1.4784 1.4784 1.5344 1.5344 5.7256 5.7256 5.7343 5.7343 5.7720 5.7720 5.7836 5.7836 5.8471 5.8471 5.8600 5.8600 6.2937 6.2937 6.3261 6.3261 6.8823 6.8823 6.9275 6.9275 11.3983 11.3983 11.8850 11.8850 13.7265 13.7265 14.1473 14.1473 14.6141 14.6141 14.7646 14.7646 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 0.9999 0.9999 0.9985 0.9985 0.9965 0.9965 0.7258 0.7258 0.5070 0.5070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.6420-0.0000 ( 13722 PWs) bands (ev): -72.7945 -72.7945 -72.7937 -72.7937 -42.5936 -42.5936 -42.5936 -42.5936 -41.4601 -41.4601 -41.4601 -41.4601 -41.2883 -41.2883 -41.2883 -41.2883 -19.2895 -19.2895 -19.2886 -19.2886 -19.1024 -19.1024 -18.9999 -18.9999 -18.7900 -18.7900 -18.6696 -18.6696 -18.5136 -18.5136 -18.4573 -18.4573 -18.2294 -18.2294 -18.1674 -18.1674 -4.1405 -4.1405 -3.9630 -3.9630 -1.9225 -1.9225 -1.8793 -1.8793 -1.5259 -1.5259 -1.5063 -1.5063 -1.4066 -1.4066 -1.3686 -1.3686 -1.3546 -1.3546 -1.2523 -1.2523 -0.9228 -0.9228 -0.8442 -0.8442 -0.8145 -0.8145 -0.5063 -0.5063 -0.3517 -0.3517 -0.2957 -0.2957 -0.1965 -0.1965 0.0288 0.0288 0.0985 0.0985 0.3048 0.3048 0.5776 0.5776 0.6180 0.6180 0.6851 0.6851 0.8108 0.8108 1.2478 1.2478 1.2635 1.2635 1.3003 1.3003 1.3356 1.3356 1.4810 1.4810 1.5464 1.5464 5.6841 5.6841 5.7198 5.7198 5.7709 5.7709 5.7883 5.7883 5.8437 5.8437 5.8766 5.8766 6.2267 6.2267 6.2768 6.2768 6.8892 6.8892 6.9670 6.9670 12.2095 12.2095 13.0743 13.0743 13.1957 13.1957 13.7482 13.7482 14.1952 14.1952 14.4141 14.4141 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 0.9986 0.9986 0.9950 0.9950 0.7728 0.7728 0.2331 0.2331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.6420 0.1832 ( 13722 PWs) bands (ev): -72.7944 -72.7944 -72.7938 -72.7938 -42.5936 -42.5936 -42.5936 -42.5936 -41.4601 -41.4601 -41.4601 -41.4601 -41.2883 -41.2883 -41.2883 -41.2883 -19.2892 -19.2892 -19.2887 -19.2887 -19.0826 -19.0826 -19.0336 -19.0336 -18.7528 -18.7528 -18.6950 -18.6950 -18.5005 -18.5005 -18.4728 -18.4728 -18.2116 -18.2116 -18.1809 -18.1809 -4.0984 -4.0984 -4.0098 -4.0098 -1.9266 -1.9266 -1.8451 -1.8451 -1.5839 -1.5839 -1.5481 -1.5481 -1.4108 -1.4108 -1.3753 -1.3753 -1.3420 -1.3420 -1.1947 -1.1947 -0.9436 -0.9436 -0.7820 -0.7820 -0.7315 -0.7315 -0.5200 -0.5200 -0.3974 -0.3974 -0.2760 -0.2760 -0.2653 -0.2653 -0.0688 -0.0688 0.1709 0.1709 0.3223 0.3223 0.5767 0.5767 0.5945 0.5945 0.7351 0.7351 0.8107 0.8107 1.2493 1.2493 1.2673 1.2673 1.3008 1.3008 1.3305 1.3305 1.4838 1.4838 1.5202 1.5202 5.7073 5.7073 5.7311 5.7311 5.7616 5.7616 5.7761 5.7761 5.8476 5.8476 5.8668 5.8668 6.2335 6.2335 6.2596 6.2596 6.9112 6.9112 6.9496 6.9496 12.3445 12.3445 12.7080 12.7080 13.4171 13.4171 13.9319 13.9319 14.2518 14.2518 14.4606 14.4606 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 0.9999 0.9999 0.9993 0.9993 0.9980 0.9980 0.7191 0.7191 0.3838 0.3838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.8365-0.0000 ( 13727 PWs) bands (ev): -72.7960 -72.7960 -72.7930 -72.7930 -42.5933 -42.5933 -42.5933 -42.5933 -41.4596 -41.4596 -41.4595 -41.4595 -41.2881 -41.2881 -41.2880 -41.2880 -19.4254 -19.4254 -19.4145 -19.4145 -18.9725 -18.9725 -18.8822 -18.8822 -18.7873 -18.7873 -18.6687 -18.6687 -18.5310 -18.5310 -18.4580 -18.4580 -18.2423 -18.2423 -18.1759 -18.1759 -4.0072 -4.0072 -3.8252 -3.8252 -2.0064 -2.0064 -1.9496 -1.9496 -1.6168 -1.6168 -1.5404 -1.5404 -1.4684 -1.4684 -1.3547 -1.3547 -1.1230 -1.1230 -1.1138 -1.1138 -1.0696 -1.0696 -0.8817 -0.8817 -0.8127 -0.8127 -0.4910 -0.4910 -0.2491 -0.2491 -0.1905 -0.1905 -0.0669 -0.0669 0.1186 0.1186 0.2045 0.2045 0.3294 0.3294 0.5126 0.5126 0.6277 0.6277 0.6443 0.6443 0.7578 0.7578 1.1975 1.1975 1.2434 1.2434 1.2695 1.2695 1.2897 1.2897 1.3642 1.3642 1.4782 1.4782 5.6989 5.6989 5.7263 5.7263 5.7757 5.7757 5.7961 5.7961 5.8382 5.8382 5.8649 5.8649 6.2799 6.2799 6.3442 6.3442 6.8481 6.8481 6.9113 6.9113 11.9132 11.9132 12.9222 12.9222 13.1194 13.1194 13.6195 13.6195 13.8104 13.8104 14.4726 14.4726 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 0.9999 0.9999 0.9980 0.9980 0.9912 0.9912 0.8355 0.8355 0.4176 0.4176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.8365 0.1832 ( 13727 PWs) bands (ev): -72.7955 -72.7955 -72.7934 -72.7934 -42.5933 -42.5933 -42.5933 -42.5933 -41.4596 -41.4596 -41.4596 -41.4596 -41.2881 -41.2881 -41.2881 -41.2881 -19.4225 -19.4225 -19.4171 -19.4171 -18.9577 -18.9577 -18.9172 -18.9172 -18.7469 -18.7469 -18.6928 -18.6928 -18.5130 -18.5130 -18.4775 -18.4775 -18.2229 -18.2229 -18.1902 -18.1902 -3.9652 -3.9652 -3.8745 -3.8745 -1.9721 -1.9721 -1.8993 -1.8993 -1.7031 -1.7031 -1.5862 -1.5862 -1.4414 -1.4414 -1.3705 -1.3705 -1.1770 -1.1770 -1.1208 -1.1208 -0.9793 -0.9793 -0.9158 -0.9158 -0.6932 -0.6932 -0.4693 -0.4693 -0.3609 -0.3609 -0.2013 -0.2013 -0.0819 -0.0819 0.1015 0.1015 0.2769 0.2769 0.3549 0.3549 0.5321 0.5321 0.5709 0.5709 0.6724 0.6724 0.7466 0.7466 1.1818 1.1818 1.2260 1.2260 1.2973 1.2973 1.3043 1.3043 1.3737 1.3737 1.4400 1.4400 5.7219 5.7219 5.7333 5.7333 5.7654 5.7654 5.7883 5.7883 5.8368 5.8368 5.8588 5.8588 6.2975 6.2975 6.3243 6.3243 6.8636 6.8636 6.8954 6.8954 12.0804 12.0804 12.5162 12.5162 13.3170 13.3170 13.7194 13.7194 14.1208 14.1208 14.2881 14.2881 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 0.9999 0.9999 0.9991 0.9991 0.9950 0.9950 0.8494 0.8494 0.5288 0.5288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 1.0311-0.0000 ( 13762 PWs) bands (ev): -72.7979 -72.7979 -72.7941 -72.7941 -42.5925 -42.5925 -42.5925 -42.5925 -41.4584 -41.4584 -41.4583 -41.4583 -41.2875 -41.2875 -41.2874 -41.2874 -19.6062 -19.6062 -19.5958 -19.5958 -18.8615 -18.8615 -18.8028 -18.8028 -18.7342 -18.7342 -18.6682 -18.6682 -18.5045 -18.5045 -18.4521 -18.4521 -18.2533 -18.2533 -18.1892 -18.1892 -3.6980 -3.6980 -3.5105 -3.5105 -2.1519 -2.1519 -2.0387 -2.0387 -1.7791 -1.7791 -1.5553 -1.5553 -1.5330 -1.5330 -1.3579 -1.3579 -1.3453 -1.3453 -0.9364 -0.9364 -0.8995 -0.8995 -0.7449 -0.7449 -0.6543 -0.6543 -0.3679 -0.3679 -0.2159 -0.2159 0.0119 0.0119 0.0629 0.0629 0.2214 0.2214 0.2986 0.2986 0.4356 0.4356 0.4664 0.4664 0.5231 0.5231 0.6152 0.6152 0.7897 0.7897 1.0885 1.0885 1.1187 1.1187 1.1267 1.1267 1.2314 1.2314 1.2976 1.2976 1.4161 1.4161 5.6928 5.6928 5.7425 5.7425 5.7647 5.7647 5.7894 5.7894 5.8316 5.8316 5.8715 5.8715 6.4348 6.4348 6.5060 6.5060 6.7070 6.7070 6.8262 6.8262 11.2304 11.2304 12.1814 12.1814 12.2811 12.2811 13.1768 13.1768 13.7689 13.7689 13.8166 13.8166 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 0.9998 0.9998 0.9991 0.9991 0.9946 0.9946 0.8920 0.8920 0.3053 0.3053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 1.0311 0.1832 ( 13752 PWs) bands (ev): -72.7965 -72.7965 -72.7948 -72.7948 -42.5925 -42.5925 -42.5925 -42.5925 -41.4584 -41.4584 -41.4583 -41.4583 -41.2875 -41.2875 -41.2874 -41.2874 -19.6035 -19.6035 -19.5983 -19.5983 -18.8522 -18.8522 -18.8257 -18.8257 -18.7105 -18.7105 -18.6805 -18.6805 -18.4917 -18.4917 -18.4660 -18.4660 -18.2357 -18.2357 -18.2039 -18.2039 -3.6554 -3.6554 -3.5622 -3.5622 -2.0640 -2.0640 -1.9889 -1.9889 -1.8517 -1.8517 -1.7886 -1.7886 -1.4785 -1.4785 -1.3884 -1.3884 -1.1274 -1.1274 -0.9776 -0.9776 -0.8977 -0.8977 -0.8144 -0.8144 -0.5472 -0.5472 -0.3376 -0.3376 -0.2833 -0.2833 -0.1009 -0.1009 0.0901 0.0901 0.2286 0.2286 0.3573 0.3573 0.4448 0.4448 0.4561 0.4561 0.4973 0.4973 0.6828 0.6828 0.7850 0.7850 1.0688 1.0688 1.1025 1.1025 1.1766 1.1766 1.2226 1.2226 1.2998 1.2998 1.3621 1.3621 5.7138 5.7138 5.7411 5.7411 5.7723 5.7723 5.7895 5.7895 5.8325 5.8325 5.8556 5.8556 6.4520 6.4520 6.4884 6.4884 6.7395 6.7395 6.7949 6.7949 11.4060 11.4060 11.8659 11.8659 12.4047 12.4047 12.9943 12.9943 13.7915 13.7915 14.6188 14.6188 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 0.9998 0.9998 0.9985 0.9985 0.9945 0.9945 0.8858 0.8858 0.5872 0.5872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.3310 0.0000 ( 13755 PWs) bands (ev): -72.7960 -72.7960 -72.7958 -72.7958 -42.5918 -42.5918 -42.5917 -42.5917 -41.4571 -41.4571 -41.4571 -41.4571 -41.2868 -41.2868 -41.2868 -41.2868 -19.7414 -19.7414 -19.7237 -19.7237 -18.8315 -18.8315 -18.8282 -18.8282 -18.6675 -18.6675 -18.6511 -18.6511 -18.4461 -18.4461 -18.4284 -18.4284 -18.2554 -18.2554 -18.2001 -18.2001 -3.2667 -3.2667 -3.1237 -3.1237 -2.3281 -2.3281 -2.1752 -2.1752 -2.0668 -2.0668 -1.7456 -1.7456 -1.6401 -1.6401 -1.4904 -1.4904 -1.2965 -1.2965 -0.6253 -0.6253 -0.5633 -0.5633 -0.5423 -0.5423 -0.4069 -0.4069 -0.3027 -0.3027 -0.2915 -0.2915 0.0311 0.0311 0.1336 0.1336 0.3078 0.3078 0.3434 0.3434 0.4340 0.4340 0.4625 0.4625 0.5884 0.5884 0.6190 0.6190 0.7951 0.7951 0.9633 0.9633 1.0178 1.0178 1.0491 1.0491 1.0762 1.0762 1.3129 1.3129 1.3594 1.3594 5.6498 5.6498 5.7374 5.7374 5.7583 5.7583 5.7786 5.7786 5.8403 5.8403 5.9114 5.9114 6.5430 6.5430 6.6330 6.6330 6.6873 6.6873 6.7687 6.7687 10.5828 10.5828 11.7065 11.7065 11.7203 11.7203 12.6178 12.6178 13.3807 13.3807 13.5837 13.5837 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 0.9999 0.9999 0.9994 0.9994 0.9975 0.9975 0.8139 0.8139 0.0229 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.3310 0.1832 ( 13757 PWs) bands (ev): -72.7965 -72.7965 -72.7954 -72.7954 -42.5918 -42.5918 -42.5917 -42.5917 -41.4571 -41.4571 -41.4571 -41.4571 -41.2868 -41.2868 -41.2867 -41.2867 -19.7369 -19.7369 -19.7280 -19.7280 -18.8331 -18.8331 -18.8312 -18.8312 -18.6613 -18.6613 -18.6530 -18.6530 -18.4416 -18.4416 -18.4327 -18.4327 -18.2416 -18.2416 -18.2139 -18.2139 -3.2311 -3.2311 -3.1596 -3.1596 -2.2323 -2.2323 -2.1613 -2.1613 -2.1161 -2.1161 -1.9363 -1.9363 -1.6358 -1.6358 -1.5378 -1.5378 -0.9948 -0.9948 -0.7326 -0.7326 -0.5850 -0.5850 -0.5157 -0.5157 -0.3918 -0.3918 -0.3235 -0.3235 -0.2433 -0.2433 -0.0813 -0.0813 0.1536 0.1536 0.2215 0.2215 0.3988 0.3988 0.4391 0.4391 0.4968 0.4968 0.5411 0.5411 0.7220 0.7220 0.8234 0.8234 0.9662 0.9662 1.0020 1.0020 1.0578 1.0578 1.0717 1.0717 1.2891 1.2891 1.3169 1.3169 5.6756 5.6756 5.7169 5.7169 5.7634 5.7634 5.7738 5.7738 5.8595 5.8595 5.8916 5.8916 6.5829 6.5829 6.6320 6.6320 6.6844 6.6844 6.7248 6.7248 10.7715 10.7715 11.2588 11.2588 11.9695 11.9695 12.5851 12.5851 13.2823 13.2823 14.3191 14.3191 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 0.9992 0.9992 0.9983 0.9983 0.5167 0.5167 0.0918 0.0918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.1364-0.0000 ( 13758 PWs) bands (ev): -72.7967 -72.7967 -72.7955 -72.7955 -42.5914 -42.5914 -42.5914 -42.5914 -41.4566 -41.4566 -41.4566 -41.4566 -41.2865 -41.2865 -41.2865 -41.2865 -19.7999 -19.7999 -19.7675 -19.7675 -18.8489 -18.8489 -18.8207 -18.8207 -18.6659 -18.6659 -18.6279 -18.6279 -18.4279 -18.4279 -18.4042 -18.4042 -18.2469 -18.2469 -18.2038 -18.2038 -2.8796 -2.8796 -2.8575 -2.8575 -2.6319 -2.6319 -2.4122 -2.4122 -2.0745 -2.0745 -1.9276 -1.9276 -1.8119 -1.8119 -1.4585 -1.4585 -1.0957 -1.0957 -0.5706 -0.5706 -0.5221 -0.5221 -0.4637 -0.4637 -0.3290 -0.3290 -0.2891 -0.2891 -0.0923 -0.0923 -0.0225 -0.0225 0.1153 0.1153 0.2301 0.2301 0.4092 0.4092 0.4716 0.4716 0.5220 0.5220 0.5862 0.5862 0.6796 0.6796 0.8279 0.8279 0.8464 0.8464 0.9371 0.9371 0.9694 0.9694 1.0983 1.0983 1.3397 1.3397 1.3788 1.3788 5.6207 5.6207 5.7190 5.7190 5.7567 5.7567 5.7718 5.7718 5.8535 5.8535 5.9261 5.9261 6.4950 6.4950 6.7281 6.7281 6.7551 6.7551 6.7671 6.7671 10.0474 10.0474 11.4133 11.4133 11.7915 11.7915 12.2999 12.2999 13.3957 13.3957 13.6975 13.6975 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 0.9995 0.9995 0.9985 0.9985 0.6238 0.6238 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.1364 0.1832 ( 13727 PWs) bands (ev): -72.7954 -72.7954 -72.7945 -72.7945 -42.5914 -42.5914 -42.5914 -42.5914 -41.4566 -41.4566 -41.4566 -41.4566 -41.2865 -41.2865 -41.2864 -41.2864 -19.7919 -19.7919 -19.7757 -19.7757 -18.8444 -18.8444 -18.8305 -18.8305 -18.6535 -18.6535 -18.6346 -18.6346 -18.4218 -18.4218 -18.4099 -18.4099 -18.2366 -18.2366 -18.2149 -18.2149 -2.8741 -2.8741 -2.8630 -2.8630 -2.5343 -2.5343 -2.3838 -2.3838 -2.2313 -2.2313 -2.0623 -2.0623 -1.6987 -1.6987 -1.5264 -1.5264 -0.8490 -0.8490 -0.6160 -0.6160 -0.4976 -0.4976 -0.4464 -0.4464 -0.4240 -0.4240 -0.1938 -0.1938 -0.1750 -0.1750 -0.0661 -0.0661 0.1013 0.1013 0.1692 0.1692 0.4173 0.4173 0.4892 0.4892 0.5489 0.5489 0.6110 0.6110 0.7209 0.7209 0.8449 0.8449 0.8590 0.8590 0.8897 0.8897 1.0230 1.0230 1.0770 1.0770 1.3143 1.3143 1.3429 1.3429 5.6517 5.6517 5.7001 5.7001 5.7626 5.7626 5.7716 5.7716 5.8784 5.8784 5.9113 5.9113 6.5607 6.5607 6.6905 6.6905 6.7404 6.7404 6.7586 6.7586 10.2728 10.2728 10.8485 10.8485 12.1125 12.1125 12.6324 12.6324 13.0429 13.0429 14.0748 14.0748 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 0.9992 0.9992 0.9985 0.9985 0.2097 0.2097 0.0232 0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.0582-0.0000 ( 13757 PWs) bands (ev): -72.7963 -72.7963 -72.7957 -72.7957 -42.5918 -42.5918 -42.5917 -42.5917 -41.4571 -41.4571 -41.4571 -41.4571 -41.2868 -41.2868 -41.2868 -41.2868 -19.7648 -19.7648 -19.7204 -19.7204 -18.8523 -18.8523 -18.8152 -18.8152 -18.6652 -18.6652 -18.6492 -18.6492 -18.4506 -18.4506 -18.4165 -18.4165 -18.2328 -18.2328 -18.1978 -18.1978 -3.2867 -3.2867 -3.1724 -3.1724 -2.3063 -2.3063 -2.1540 -2.1540 -2.0247 -2.0247 -1.9232 -1.9232 -1.7540 -1.7540 -1.4980 -1.4980 -1.0000 -1.0000 -0.6984 -0.6984 -0.6696 -0.6696 -0.5526 -0.5526 -0.3970 -0.3970 -0.3128 -0.3128 -0.2958 -0.2958 -0.1631 -0.1631 0.1987 0.1987 0.2432 0.2432 0.3971 0.3971 0.4275 0.4275 0.5612 0.5612 0.5887 0.5887 0.7261 0.7261 0.7662 0.7662 0.9388 0.9388 1.0578 1.0578 1.0809 1.0809 1.1291 1.1291 1.3821 1.3821 1.4344 1.4344 5.6497 5.6497 5.7342 5.7342 5.7611 5.7611 5.7824 5.7824 5.8418 5.8418 5.9082 5.9082 6.5813 6.5813 6.6489 6.6489 6.6854 6.6854 6.7880 6.7880 9.9336 9.9336 11.4233 11.4233 12.0298 12.0298 12.6278 12.6278 13.8229 13.8229 14.1109 14.1109 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 0.9999 0.9999 0.9993 0.9993 0.9968 0.9968 0.7969 0.7969 0.0288 0.0288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.0582 0.1832 ( 13742 PWs) bands (ev): -72.7957 -72.7957 -72.7952 -72.7952 -42.5917 -42.5917 -42.5917 -42.5917 -41.4571 -41.4571 -41.4571 -41.4571 -41.2868 -41.2868 -41.2867 -41.2867 -19.7540 -19.7540 -19.7318 -19.7318 -18.8441 -18.8441 -18.8257 -18.8257 -18.6598 -18.6598 -18.6515 -18.6515 -18.4417 -18.4417 -18.4247 -18.4247 -18.2243 -18.2243 -18.2068 -18.2068 -3.2518 -3.2518 -3.1942 -3.1942 -2.2603 -2.2603 -2.1547 -2.1547 -2.0864 -2.0864 -2.0446 -2.0446 -1.6460 -1.6460 -1.5424 -1.5424 -0.8774 -0.8774 -0.7424 -0.7424 -0.6073 -0.6073 -0.5401 -0.5401 -0.3889 -0.3889 -0.3484 -0.3484 -0.2966 -0.2966 -0.2207 -0.2207 0.1826 0.1826 0.2008 0.2008 0.3998 0.3998 0.4178 0.4178 0.5894 0.5894 0.6228 0.6228 0.7225 0.7225 0.8353 0.8353 0.9654 0.9654 1.0245 1.0245 1.0820 1.0820 1.1067 1.1067 1.3688 1.3688 1.3999 1.3999 5.6733 5.6733 5.7162 5.7162 5.7675 5.7675 5.7805 5.7805 5.8604 5.8604 5.8923 5.8923 6.6121 6.6121 6.6500 6.6500 6.6949 6.6949 6.7503 6.7503 10.1714 10.1714 10.7919 10.7919 12.6481 12.6481 12.9379 12.9379 13.3291 13.3291 14.1495 14.1495 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 0.9989 0.9989 0.9972 0.9972 0.4984 0.4984 0.0872 0.0872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.2528-0.0000 ( 13730 PWs) bands (ev): -72.7952 -72.7952 -72.7945 -72.7945 -42.5925 -42.5925 -42.5925 -42.5925 -41.4583 -41.4583 -41.4583 -41.4583 -41.2875 -41.2875 -41.2874 -41.2874 -19.6392 -19.6392 -19.5920 -19.5920 -18.8573 -18.8573 -18.8361 -18.8361 -18.7342 -18.7342 -18.6665 -18.6665 -18.4812 -18.4812 -18.4419 -18.4419 -18.2229 -18.2229 -18.1832 -18.1832 -3.7523 -3.7523 -3.5889 -3.5889 -1.9358 -1.9358 -1.9330 -1.9330 -1.8950 -1.8950 -1.8768 -1.8768 -1.4576 -1.4576 -1.4252 -1.4252 -1.1788 -1.1788 -0.9529 -0.9529 -0.9037 -0.9037 -0.7079 -0.7079 -0.6219 -0.6219 -0.4583 -0.4583 -0.3133 -0.3133 -0.2451 -0.2451 0.0955 0.0955 0.1503 0.1503 0.2642 0.2642 0.3518 0.3518 0.5435 0.5435 0.6899 0.6899 0.7272 0.7272 0.8058 0.8058 1.1202 1.1202 1.1748 1.1748 1.2069 1.2069 1.2437 1.2437 1.4143 1.4143 1.5022 1.5022 5.6967 5.6967 5.7445 5.7445 5.7752 5.7752 5.7961 5.7961 5.8374 5.8374 5.8717 5.8717 6.4240 6.4240 6.5083 6.5083 6.7677 6.7677 6.8689 6.8689 10.3460 10.3460 11.7480 11.7480 12.4325 12.4325 13.4331 13.4331 14.5726 14.5726 14.7167 14.7167 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 0.9998 0.9998 0.9981 0.9981 0.9912 0.9912 0.8435 0.8435 0.3034 0.3034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.2528 0.1832 ( 13720 PWs) bands (ev): -72.7948 -72.7948 -72.7940 -72.7940 -42.5925 -42.5925 -42.5925 -42.5925 -41.4583 -41.4583 -41.4583 -41.4583 -41.2874 -41.2874 -41.2874 -41.2874 -19.6278 -19.6278 -19.6042 -19.6042 -18.8538 -18.8538 -18.8438 -18.8438 -18.7152 -18.7152 -18.6822 -18.6822 -18.4705 -18.4705 -18.4510 -18.4510 -18.2129 -18.2129 -18.1931 -18.1931 -3.7099 -3.7099 -3.6277 -3.6277 -2.0608 -2.0608 -2.0592 -2.0592 -1.7319 -1.7319 -1.6966 -1.6966 -1.5409 -1.5409 -1.4961 -1.4961 -1.0862 -1.0862 -0.9616 -0.9616 -0.8941 -0.8941 -0.7847 -0.7847 -0.5209 -0.5209 -0.4217 -0.4217 -0.3024 -0.3024 -0.2817 -0.2817 0.0260 0.0260 0.0631 0.0631 0.3004 0.3004 0.3479 0.3479 0.5885 0.5885 0.6440 0.6440 0.7753 0.7753 0.8676 0.8676 1.1335 1.1335 1.1773 1.1773 1.1938 1.1938 1.2098 1.2098 1.4213 1.4213 1.4665 1.4665 5.7153 5.7153 5.7449 5.7449 5.7801 5.7801 5.7955 5.7955 5.8389 5.8389 5.8585 5.8585 6.4452 6.4452 6.4887 6.4887 6.7923 6.7923 6.8434 6.8434 10.5680 10.5680 11.1552 11.1552 13.1905 13.1905 13.6069 13.6069 14.0747 14.0747 14.4847 14.4847 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 0.9998 0.9998 0.9973 0.9973 0.9916 0.9916 0.8289 0.8289 0.5350 0.5350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5965 0.0000 ( 13706 PWs) bands (ev): -72.7939 -72.7939 -72.7931 -72.7931 -42.5936 -42.5936 -42.5936 -42.5936 -41.4601 -41.4601 -41.4600 -41.4600 -41.2883 -41.2883 -41.2883 -41.2883 -19.2893 -19.2893 -19.2887 -19.2887 -19.0997 -19.0997 -19.0041 -19.0041 -18.7886 -18.7886 -18.6720 -18.6720 -18.5031 -18.5031 -18.4664 -18.4664 -18.2241 -18.2241 -18.1717 -18.1717 -4.0932 -4.0932 -4.0179 -4.0179 -1.8634 -1.8634 -1.8145 -1.8145 -1.5976 -1.5976 -1.5506 -1.5506 -1.4706 -1.4706 -1.3749 -1.3749 -1.3539 -1.3539 -1.3015 -1.3015 -0.8543 -0.8543 -0.8313 -0.8313 -0.6499 -0.6499 -0.5312 -0.5312 -0.3958 -0.3958 -0.3599 -0.3599 -0.0729 -0.0729 -0.0509 -0.0509 -0.0167 -0.0167 0.4091 0.4091 0.5448 0.5448 0.5724 0.5724 0.7077 0.7077 0.8876 0.8876 1.1863 1.1863 1.2779 1.2779 1.2866 1.2866 1.3087 1.3087 1.4858 1.4858 1.5816 1.5816 5.6896 5.6896 5.7165 5.7165 5.7739 5.7739 5.7905 5.7905 5.8488 5.8488 5.8749 5.8749 6.2266 6.2266 6.2761 6.2761 6.8924 6.8924 6.9758 6.9758 12.2634 12.2634 13.0365 13.0365 13.1113 13.1113 13.7775 13.7775 14.2556 14.2556 14.3899 14.3899 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 0.9983 0.9983 0.9942 0.9942 0.7003 0.7003 0.2554 0.2554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5965 0.1832 ( 13724 PWs) bands (ev): -72.7947 -72.7947 -72.7935 -72.7935 -42.5936 -42.5936 -42.5936 -42.5936 -41.4601 -41.4601 -41.4601 -41.4601 -41.2883 -41.2883 -41.2883 -41.2883 -19.2891 -19.2891 -19.2888 -19.2888 -19.0809 -19.0809 -19.0349 -19.0349 -18.7538 -18.7538 -18.6974 -18.6974 -18.4938 -18.4938 -18.4754 -18.4754 -18.2098 -18.2098 -18.1838 -18.1838 -4.0732 -4.0732 -4.0354 -4.0354 -1.9087 -1.9087 -1.8897 -1.8897 -1.5712 -1.5712 -1.5642 -1.5642 -1.4141 -1.4141 -1.4101 -1.4101 -1.2362 -1.2362 -1.2149 -1.2149 -0.8977 -0.8977 -0.8611 -0.8611 -0.7051 -0.7051 -0.4621 -0.4621 -0.3815 -0.3815 -0.3110 -0.3110 -0.2478 -0.2478 -0.1748 -0.1748 0.1477 0.1477 0.3371 0.3371 0.6178 0.6178 0.6578 0.6578 0.7232 0.7232 0.7980 0.7980 1.2082 1.2082 1.2528 1.2528 1.3024 1.3024 1.3097 1.3097 1.4993 1.4993 1.5469 1.5469 5.7095 5.7095 5.7297 5.7297 5.7641 5.7641 5.7728 5.7728 5.8493 5.8493 5.8643 5.8643 6.2358 6.2358 6.2578 6.2578 6.9116 6.9116 6.9485 6.9485 12.3934 12.3934 12.7423 12.7423 13.2722 13.2722 13.7838 13.7838 14.2776 14.2776 14.6628 14.6628 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 0.9999 0.9999 0.9992 0.9992 0.9984 0.9984 0.6922 0.6922 0.4276 0.4276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4019 0.0000 ( 13709 PWs) bands (ev): -72.7941 -72.7941 -72.7935 -72.7935 -42.5933 -42.5933 -42.5933 -42.5933 -41.4596 -41.4596 -41.4595 -41.4595 -41.2881 -41.2881 -41.2880 -41.2880 -19.4355 -19.4355 -19.4134 -19.4134 -18.9750 -18.9750 -18.8854 -18.8854 -18.7960 -18.7960 -18.6705 -18.6705 -18.5099 -18.5099 -18.4616 -18.4616 -18.2291 -18.2291 -18.1772 -18.1772 -3.9888 -3.9888 -3.8939 -3.8939 -1.9246 -1.9246 -1.8245 -1.8245 -1.7051 -1.7051 -1.6432 -1.6432 -1.4291 -1.4291 -1.4178 -1.4178 -1.1661 -1.1661 -1.1648 -1.1648 -1.0538 -1.0538 -0.7488 -0.7488 -0.6869 -0.6869 -0.5487 -0.5487 -0.3396 -0.3396 -0.2603 -0.2603 0.0025 0.0025 0.0323 0.0323 0.0564 0.0564 0.3956 0.3956 0.5561 0.5561 0.5951 0.5951 0.7207 0.7207 0.8204 0.8204 1.1895 1.1895 1.2345 1.2345 1.2548 1.2548 1.2806 1.2806 1.4439 1.4439 1.5199 1.5199 5.7050 5.7050 5.7226 5.7226 5.7798 5.7798 5.7957 5.7957 5.8426 5.8426 5.8664 5.8664 6.2794 6.2794 6.3438 6.3438 6.8578 6.8578 6.9302 6.9302 11.5540 11.5540 12.6540 12.6540 13.3143 13.3143 13.5672 13.5672 14.0885 14.0885 14.6974 14.6974 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 0.9973 0.9973 0.9915 0.9915 0.7866 0.7866 0.3901 0.3901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4019 0.1832 ( 13714 PWs) bands (ev): -72.7940 -72.7940 -72.7939 -72.7939 -42.5933 -42.5933 -42.5933 -42.5933 -41.4596 -41.4596 -41.4596 -41.4596 -41.2881 -41.2881 -41.2880 -41.2880 -19.4299 -19.4299 -19.4188 -19.4188 -18.9609 -18.9609 -18.9212 -18.9212 -18.7527 -18.7527 -18.6955 -18.6955 -18.4970 -18.4970 -18.4733 -18.4733 -18.2150 -18.2150 -18.1892 -18.1892 -3.9641 -3.9641 -3.9165 -3.9165 -1.9719 -1.9719 -1.9157 -1.9157 -1.6314 -1.6314 -1.5173 -1.5173 -1.5015 -1.5015 -1.4156 -1.4156 -1.1574 -1.1574 -1.0805 -1.0805 -1.0577 -1.0577 -0.8737 -0.8737 -0.6348 -0.6348 -0.5003 -0.5003 -0.3350 -0.3350 -0.2426 -0.2426 -0.1414 -0.1414 -0.0593 -0.0593 0.2126 0.2126 0.3583 0.3583 0.5790 0.5790 0.6696 0.6696 0.7107 0.7107 0.7792 0.7792 1.1951 1.1951 1.2175 1.2175 1.2804 1.2804 1.2913 1.2913 1.4408 1.4408 1.4843 1.4843 5.7265 5.7265 5.7350 5.7350 5.7689 5.7689 5.7861 5.7861 5.8413 5.8413 5.8572 5.8572 6.2928 6.2928 6.3250 6.3250 6.8734 6.8734 6.9120 6.9120 11.7314 11.7314 12.2003 12.2003 13.7117 13.7117 13.8959 13.8959 14.2452 14.2452 14.3647 14.3647 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 0.9999 0.9999 0.9999 0.9999 0.9988 0.9988 0.9958 0.9958 0.8025 0.8025 0.5573 0.5573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2073 0.0000 ( 13735 PWs) bands (ev): -72.7960 -72.7960 -72.7941 -72.7941 -42.5925 -42.5925 -42.5925 -42.5925 -41.4583 -41.4583 -41.4583 -41.4583 -41.2874 -41.2874 -41.2874 -41.2874 -19.6177 -19.6177 -19.5930 -19.5930 -18.8602 -18.8602 -18.8128 -18.8128 -18.7343 -18.7343 -18.6682 -18.6682 -18.4963 -18.4963 -18.4503 -18.4503 -18.2418 -18.2418 -18.1893 -18.1893 -3.6948 -3.6948 -3.5582 -3.5582 -2.0851 -2.0851 -2.0015 -2.0015 -1.8133 -1.8133 -1.7135 -1.7135 -1.5036 -1.5036 -1.3714 -1.3714 -1.2621 -1.2621 -0.9466 -0.9466 -0.9015 -0.9015 -0.7039 -0.7039 -0.6210 -0.6210 -0.4122 -0.4122 -0.2469 -0.2469 -0.0816 -0.0816 0.0639 0.0639 0.1934 0.1934 0.2272 0.2272 0.4306 0.4306 0.5423 0.5423 0.6154 0.6154 0.6498 0.6498 0.7433 0.7433 1.1095 1.1095 1.1296 1.1296 1.1769 1.1769 1.2161 1.2161 1.3391 1.3391 1.4329 1.4329 5.6965 5.6965 5.7467 5.7467 5.7692 5.7692 5.7926 5.7926 5.8361 5.8361 5.8733 5.8733 6.4302 6.4302 6.5102 6.5102 6.7314 6.7314 6.8373 6.8373 10.8600 10.8600 12.0893 12.0893 12.6203 12.6203 12.8811 12.8811 14.0298 14.0298 14.1695 14.1695 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 0.9998 0.9998 0.9988 0.9988 0.9932 0.9932 0.8565 0.8565 0.2780 0.2780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2073 0.1832 ( 13742 PWs) bands (ev): -72.7953 -72.7953 -72.7952 -72.7952 -42.5925 -42.5925 -42.5925 -42.5925 -41.4584 -41.4584 -41.4583 -41.4583 -41.2875 -41.2875 -41.2874 -41.2874 -19.6115 -19.6115 -19.5992 -19.5992 -18.8527 -18.8527 -18.8310 -18.8310 -18.7123 -18.7123 -18.6814 -18.6814 -18.4843 -18.4843 -18.4616 -18.4616 -18.2280 -18.2280 -18.2019 -18.2019 -3.6607 -3.6607 -3.5923 -3.5923 -2.0913 -2.0913 -1.9795 -1.9795 -1.8656 -1.8656 -1.6991 -1.6991 -1.5298 -1.5298 -1.4213 -1.4213 -1.1001 -1.1001 -0.9649 -0.9649 -0.9012 -0.9012 -0.7937 -0.7937 -0.5281 -0.5281 -0.3868 -0.3868 -0.2761 -0.2761 -0.1512 -0.1512 0.0501 0.0501 0.1378 0.1378 0.3290 0.3290 0.4057 0.4057 0.5512 0.5512 0.5871 0.5871 0.6962 0.6962 0.7778 0.7778 1.1041 1.1041 1.1351 1.1351 1.1793 1.1793 1.2108 1.2108 1.3387 1.3387 1.3861 1.3861 5.7144 5.7144 5.7430 5.7430 5.7757 5.7757 5.7909 5.7909 5.8351 5.8351 5.8553 5.8553 6.4473 6.4473 6.4881 6.4881 6.7554 6.7554 6.8112 6.8112 11.0601 11.0601 11.5867 11.5867 12.8305 12.8305 13.3001 13.3001 13.6522 13.6522 14.6964 14.6964 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 0.9998 0.9998 0.9980 0.9980 0.9940 0.9940 0.8653 0.8653 0.5926 0.5926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0127 0.0000 ( 13755 PWs) bands (ev): -72.7960 -72.7960 -72.7958 -72.7958 -42.5918 -42.5918 -42.5917 -42.5917 -41.4571 -41.4571 -41.4571 -41.4571 -41.2868 -41.2868 -41.2868 -41.2868 -19.7414 -19.7414 -19.7237 -19.7237 -18.8315 -18.8315 -18.8282 -18.8282 -18.6675 -18.6675 -18.6511 -18.6511 -18.4461 -18.4461 -18.4284 -18.4284 -18.2554 -18.2554 -18.2001 -18.2001 -3.2667 -3.2667 -3.1237 -3.1237 -2.3281 -2.3281 -2.1752 -2.1752 -2.0668 -2.0668 -1.7456 -1.7456 -1.6401 -1.6401 -1.4904 -1.4904 -1.2965 -1.2965 -0.6253 -0.6253 -0.5633 -0.5633 -0.5423 -0.5423 -0.4069 -0.4069 -0.3027 -0.3027 -0.2915 -0.2915 0.0311 0.0311 0.1336 0.1336 0.3078 0.3078 0.3434 0.3434 0.4340 0.4340 0.4625 0.4625 0.5884 0.5884 0.6190 0.6190 0.7951 0.7951 0.9633 0.9633 1.0178 1.0178 1.0491 1.0491 1.0762 1.0762 1.3129 1.3129 1.3594 1.3594 5.6498 5.6498 5.7374 5.7374 5.7583 5.7583 5.7786 5.7786 5.8403 5.8403 5.9114 5.9114 6.5430 6.5430 6.6330 6.6330 6.6873 6.6873 6.7687 6.7687 10.5828 10.5828 11.7065 11.7065 11.7203 11.7203 12.6178 12.6178 13.3807 13.3807 13.5837 13.5837 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 0.9999 0.9999 0.9994 0.9994 0.9975 0.9975 0.8139 0.8139 0.0229 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0127 0.1832 ( 13757 PWs) bands (ev): -72.7965 -72.7965 -72.7954 -72.7954 -42.5918 -42.5918 -42.5917 -42.5917 -41.4571 -41.4571 -41.4571 -41.4571 -41.2868 -41.2868 -41.2867 -41.2867 -19.7369 -19.7369 -19.7280 -19.7280 -18.8331 -18.8331 -18.8312 -18.8312 -18.6613 -18.6613 -18.6530 -18.6530 -18.4416 -18.4416 -18.4327 -18.4327 -18.2416 -18.2416 -18.2139 -18.2139 -3.2311 -3.2311 -3.1596 -3.1596 -2.2323 -2.2323 -2.1613 -2.1613 -2.1161 -2.1161 -1.9363 -1.9363 -1.6358 -1.6358 -1.5378 -1.5378 -0.9948 -0.9948 -0.7326 -0.7326 -0.5850 -0.5850 -0.5157 -0.5157 -0.3918 -0.3918 -0.3235 -0.3235 -0.2433 -0.2433 -0.0813 -0.0813 0.1536 0.1536 0.2215 0.2215 0.3988 0.3988 0.4391 0.4391 0.4968 0.4968 0.5411 0.5411 0.7220 0.7220 0.8234 0.8234 0.9662 0.9662 1.0020 1.0020 1.0578 1.0578 1.0717 1.0717 1.2891 1.2891 1.3169 1.3169 5.6756 5.6756 5.7169 5.7169 5.7634 5.7634 5.7738 5.7738 5.8595 5.8595 5.8916 5.8916 6.5829 6.5829 6.6320 6.6320 6.6844 6.6844 6.7248 6.7248 10.7715 10.7715 11.2588 11.2588 11.9695 11.9695 12.5851 12.5851 13.2823 13.2823 14.3191 14.3191 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 0.9992 0.9992 0.9983 0.9983 0.5167 0.5167 0.0918 0.0918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3748 0.0000 ( 13760 PWs) bands (ev): -72.7965 -72.7965 -72.7960 -72.7960 -42.5914 -42.5914 -42.5914 -42.5914 -41.4566 -41.4566 -41.4566 -41.4566 -41.2865 -41.2865 -41.2865 -41.2865 -19.7832 -19.7832 -19.7723 -19.7723 -18.8344 -18.8344 -18.8328 -18.8328 -18.6676 -18.6676 -18.6294 -18.6294 -18.4171 -18.4171 -18.4163 -18.4163 -18.2612 -18.2612 -18.2043 -18.2043 -2.8779 -2.8779 -2.8682 -2.8682 -2.6083 -2.6083 -2.3527 -2.3527 -2.0944 -2.0944 -1.9830 -1.9830 -1.4880 -1.4880 -1.4470 -1.4470 -1.4426 -1.4426 -0.5203 -0.5203 -0.4383 -0.4383 -0.4032 -0.4032 -0.3245 -0.3245 -0.3057 -0.3057 -0.0702 -0.0702 0.0042 0.0042 0.1317 0.1317 0.2360 0.2360 0.2763 0.2763 0.4703 0.4703 0.4747 0.4747 0.6409 0.6409 0.6498 0.6498 0.8052 0.8052 0.8722 0.8722 0.9041 0.9041 0.9540 0.9540 1.1028 1.1028 1.3053 1.3053 1.3133 1.3133 5.6229 5.6229 5.7247 5.7247 5.7508 5.7508 5.7658 5.7658 5.8508 5.8508 5.9292 5.9292 6.4582 6.4582 6.7254 6.7254 6.7499 6.7499 6.7628 6.7628 10.6047 10.6047 11.2564 11.2564 11.5914 11.5914 12.5575 12.5575 13.1437 13.1437 13.3302 13.3302 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 0.9997 0.9997 0.9990 0.9990 0.6683 0.6683 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3748 0.1832 ( 13730 PWs) bands (ev): -72.7956 -72.7956 -72.7945 -72.7945 -42.5914 -42.5914 -42.5914 -42.5914 -41.4566 -41.4566 -41.4566 -41.4566 -41.2865 -41.2865 -41.2864 -41.2864 -19.7804 -19.7804 -19.7749 -19.7749 -18.8370 -18.8370 -18.8363 -18.8363 -18.6553 -18.6553 -18.6363 -18.6363 -18.4165 -18.4165 -18.4160 -18.4160 -18.2473 -18.2473 -18.2188 -18.2188 -2.8754 -2.8754 -2.8706 -2.8706 -2.5213 -2.5213 -2.3173 -2.3173 -2.2595 -2.2595 -1.9575 -1.9575 -1.7169 -1.7169 -1.5387 -1.5387 -0.9422 -0.9422 -0.5858 -0.5858 -0.4987 -0.4987 -0.4312 -0.4312 -0.3719 -0.3719 -0.1763 -0.1763 -0.1448 -0.1448 -0.0466 -0.0466 0.1354 0.1354 0.2084 0.2084 0.3239 0.3239 0.3742 0.3742 0.5539 0.5539 0.5889 0.5889 0.7574 0.7574 0.8430 0.8430 0.8738 0.8738 0.8844 0.8844 1.0046 1.0046 1.0735 1.0735 1.2689 1.2689 1.2754 1.2754 5.6532 5.6532 5.7012 5.7012 5.7602 5.7602 5.7668 5.7668 5.8783 5.8783 5.9134 5.9134 6.5297 6.5297 6.6748 6.6748 6.7414 6.7414 6.7578 6.7578 10.7615 10.7615 11.1664 11.1664 11.5858 11.5858 12.2854 12.2854 13.1497 13.1497 14.1429 14.1429 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 0.9994 0.9994 0.9990 0.9990 0.2108 0.2108 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8604 ev ! total energy = -907.86559307 Ry Harris-Foulkes estimate = -907.86559307 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -542.74984077 Ry hartree contribution = 322.95979687 Ry xc contribution = -147.21018909 Ry ewald contribution = -540.86316854 Ry smearing contrib. (-TS) = -0.00219153 Ry convergence has been achieved in 17 iterations Writing output data file MnAlF5.save init_run : 15.69s CPU 15.94s WALL ( 1 calls) electrons : 714.52s CPU 719.54s WALL ( 1 calls) Called by init_run: wfcinit : 14.08s CPU 14.27s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 609.37s CPU 613.63s WALL ( 17 calls) sum_band : 103.53s CPU 104.24s WALL ( 17 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.11s CPU 0.11s WALL ( 18 calls) newd : 1.42s CPU 1.45s WALL ( 18 calls) mix_rho : 0.12s CPU 0.12s WALL ( 17 calls) Called by c_bands: init_us_2 : 2.62s CPU 2.71s WALL ( 2380 calls) cegterg : 580.51s CPU 584.25s WALL ( 1156 calls) Called by sum_band: sum_band:bec : 4.54s CPU 4.58s WALL ( 1156 calls) addusdens : 0.86s CPU 0.87s WALL ( 17 calls) Called by *egterg: h_psi : 408.82s CPU 411.74s WALL ( 3845 calls) s_psi : 25.20s CPU 25.21s WALL ( 3845 calls) g_psi : 0.78s CPU 0.90s WALL ( 2621 calls) cdiaghg : 72.12s CPU 72.85s WALL ( 3777 calls) cegterg:over : 26.32s CPU 26.33s WALL ( 2621 calls) cegterg:upda : 20.42s CPU 20.44s WALL ( 2621 calls) cegterg:last : 10.61s CPU 10.63s WALL ( 1156 calls) cdiaghg:chol : 4.50s CPU 4.44s WALL ( 3777 calls) cdiaghg:inve : 3.03s CPU 3.19s WALL ( 3777 calls) cdiaghg:para : 5.85s CPU 5.90s WALL ( 7554 calls) Called by h_psi: h_psi:vloc : 343.58s CPU 346.29s WALL ( 3845 calls) h_psi:vnl : 62.85s CPU 63.05s WALL ( 3845 calls) add_vuspsi : 31.11s CPU 31.23s WALL ( 3845 calls) General routines calbec : 45.32s CPU 45.43s WALL ( 5001 calls) fft : 0.13s CPU 0.14s WALL ( 338 calls) fftw : 396.68s CPU 399.83s WALL ( 1636988 calls) Parallel routines fft_scatter : 108.18s CPU 108.92s WALL ( 1637326 calls) PWSCF : 12m28.27s CPU 12m38.60s WALL This run was terminated on: 19:36:59 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=