Program PWSCF v.5.1.1 starts on 28Jul2015 at 0:21:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 89 73 21 2972 2199 336 Max 90 74 22 2974 2214 338 Sum 2859 2345 675 95121 70631 10785 bravais-lattice index = 14 lattice parameter (alat) = 13.5424 a.u. unit-cell volume = 1477.3845 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.542433 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.598723 celldm(5)= 0.598723 celldm(6)= 0.598723 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.598723 0.800956 0.000000 ) a(3) = ( 0.598723 0.299959 0.742668 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.747510 -0.504264 ) b(2) = ( 0.000000 1.248508 -0.504264 ) b(3) = ( 0.000000 0.000000 1.346497 ) PseudoPot. # 1 for Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Br 7.00 79.90400 Br( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2692994), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5385987), wk = 0.0160000 k( 4) = ( 0.0000000 0.2497015 -0.1008528), wk = 0.0160000 k( 5) = ( 0.0000000 0.2497015 0.1684466), wk = 0.0160000 k( 6) = ( 0.0000000 0.2497015 0.4377459), wk = 0.0160000 k( 7) = ( 0.0000000 0.2497015 -0.6394516), wk = 0.0160000 k( 8) = ( 0.0000000 0.2497015 -0.3701522), wk = 0.0160000 k( 9) = ( 0.0000000 0.4994031 -0.2017056), wk = 0.0160000 k( 10) = ( 0.0000000 0.4994031 0.0675937), wk = 0.0160000 k( 11) = ( 0.0000000 0.4994031 0.3368931), wk = 0.0160000 k( 12) = ( 0.0000000 0.4994031 -0.7403044), wk = 0.0160000 k( 13) = ( 0.0000000 0.4994031 -0.4710050), wk = 0.0160000 k( 14) = ( 0.2000000 -0.1495020 -0.1008528), wk = 0.0160000 k( 15) = ( 0.2000000 -0.1495020 0.1684466), wk = 0.0160000 k( 16) = ( 0.2000000 -0.1495020 0.4377459), wk = 0.0160000 k( 17) = ( 0.2000000 -0.1495020 -0.6394516), wk = 0.0160000 k( 18) = ( 0.2000000 -0.1495020 -0.3701522), wk = 0.0160000 k( 19) = ( 0.2000000 0.1001995 -0.2017056), wk = 0.0160000 k( 20) = ( 0.2000000 0.1001995 0.0675937), wk = 0.0160000 k( 21) = ( 0.2000000 0.1001995 0.3368931), wk = 0.0160000 k( 22) = ( 0.2000000 0.1001995 -0.7403044), wk = 0.0160000 k( 23) = ( 0.2000000 0.1001995 -0.4710050), wk = 0.0160000 k( 24) = ( 0.2000000 0.3499010 -0.3025585), wk = 0.0160000 k( 25) = ( 0.2000000 0.3499010 -0.0332591), wk = 0.0160000 k( 26) = ( 0.2000000 0.3499010 0.2360403), wk = 0.0160000 k( 27) = ( 0.2000000 0.3499010 -0.8411572), wk = 0.0160000 k( 28) = ( 0.2000000 0.3499010 -0.5718578), wk = 0.0160000 k( 29) = ( 0.2000000 -0.6489051 0.1008528), wk = 0.0160000 k( 30) = ( 0.2000000 -0.6489051 0.3701522), wk = 0.0160000 k( 31) = ( 0.2000000 -0.6489051 0.6394516), wk = 0.0160000 k( 32) = ( 0.2000000 -0.6489051 -0.4377459), wk = 0.0160000 k( 33) = ( 0.2000000 -0.6489051 -0.1684466), wk = 0.0160000 k( 34) = ( 0.2000000 -0.3992036 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.3992036 0.2692994), wk = 0.0160000 k( 36) = ( 0.2000000 -0.3992036 0.5385987), wk = 0.0160000 k( 37) = ( 0.2000000 -0.3992036 -0.5385987), wk = 0.0160000 k( 38) = ( 0.2000000 -0.3992036 -0.2692994), wk = 0.0160000 k( 39) = ( 0.4000000 -0.2990041 -0.2017056), wk = 0.0160000 k( 40) = ( 0.4000000 -0.2990041 0.0675937), wk = 0.0160000 k( 41) = ( 0.4000000 -0.2990041 0.3368931), wk = 0.0160000 k( 42) = ( 0.4000000 -0.2990041 -0.7403044), wk = 0.0160000 k( 43) = ( 0.4000000 -0.2990041 -0.4710050), wk = 0.0160000 k( 44) = ( 0.4000000 -0.0493025 -0.3025585), wk = 0.0160000 k( 45) = ( 0.4000000 -0.0493025 -0.0332591), wk = 0.0160000 k( 46) = ( 0.4000000 -0.0493025 0.2360403), wk = 0.0160000 k( 47) = ( 0.4000000 -0.0493025 -0.8411572), wk = 0.0160000 k( 48) = ( 0.4000000 -0.0493025 -0.5718578), wk = 0.0160000 k( 49) = ( 0.4000000 0.2003990 -0.4034113), wk = 0.0160000 k( 50) = ( 0.4000000 0.2003990 -0.1341119), wk = 0.0160000 k( 51) = ( 0.4000000 0.2003990 0.1351875), wk = 0.0160000 k( 52) = ( 0.4000000 0.2003990 -0.9420100), wk = 0.0160000 k( 53) = ( 0.4000000 0.2003990 -0.6727106), wk = 0.0160000 k( 54) = ( 0.4000000 -0.7984072 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.7984072 0.2692994), wk = 0.0160000 k( 56) = ( 0.4000000 -0.7984072 0.5385987), wk = 0.0160000 k( 57) = ( 0.4000000 -0.7984072 -0.5385987), wk = 0.0160000 k( 58) = ( 0.4000000 -0.7984072 -0.2692994), wk = 0.0160000 k( 59) = ( 0.4000000 -0.5487056 -0.1008528), wk = 0.0160000 k( 60) = ( 0.4000000 -0.5487056 0.1684466), wk = 0.0160000 k( 61) = ( 0.4000000 -0.5487056 0.4377459), wk = 0.0160000 k( 62) = ( 0.4000000 -0.5487056 -0.6394516), wk = 0.0160000 k( 63) = ( 0.4000000 -0.5487056 -0.3701522), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 95121 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 70631 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 562, 70) NL pseudopotentials 0.65 Mb ( 281, 152) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.02 Mb ( 2973) G-vector shells 0.02 Mb ( 2345) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.40 Mb ( 562, 280) Each subspace H/S matrix 1.20 Mb ( 280, 280) Each matrix 0.32 Mb ( 152, 2, 70) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 57.99878, renormalised to 58.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 107.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 3.3 total cpu time spent up to now is 52.2 secs total energy = -301.43426424 Ry Harris-Foulkes estimate = -301.49847368 Ry estimated scf accuracy < 0.21684001 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 2.1 total cpu time spent up to now is 72.6 secs total energy = -301.32773155 Ry Harris-Foulkes estimate = -301.59216302 Ry estimated scf accuracy < 2.54584756 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 2.0 total cpu time spent up to now is 91.6 secs total energy = -301.47823962 Ry Harris-Foulkes estimate = -301.48483470 Ry estimated scf accuracy < 0.07761514 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 1.0 total cpu time spent up to now is 108.7 secs total energy = -301.48183091 Ry Harris-Foulkes estimate = -301.48202357 Ry estimated scf accuracy < 0.00512832 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.84E-06, avg # of iterations = 6.7 total cpu time spent up to now is 132.2 secs total energy = -301.48214279 Ry Harris-Foulkes estimate = -301.48238797 Ry estimated scf accuracy < 0.00093337 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 2.9 total cpu time spent up to now is 155.9 secs total energy = -301.48227612 Ry Harris-Foulkes estimate = -301.48234030 Ry estimated scf accuracy < 0.00014028 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-07, avg # of iterations = 2.2 total cpu time spent up to now is 178.4 secs total energy = -301.48230057 Ry Harris-Foulkes estimate = -301.48232212 Ry estimated scf accuracy < 0.00004567 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-08, avg # of iterations = 2.2 total cpu time spent up to now is 200.9 secs total energy = -301.48231019 Ry Harris-Foulkes estimate = -301.48231312 Ry estimated scf accuracy < 0.00001405 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 219.0 secs total energy = -301.48231159 Ry Harris-Foulkes estimate = -301.48231168 Ry estimated scf accuracy < 0.00000130 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 2.7 total cpu time spent up to now is 240.7 secs total energy = -301.48231174 Ry Harris-Foulkes estimate = -301.48231176 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 262.6 secs total energy = -301.48231177 Ry Harris-Foulkes estimate = -301.48231179 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 280.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8901 PWs) bands (ev): -11.4333 -11.4333 -10.7434 -10.7434 -10.5791 -10.5791 -10.5787 -10.5787 -10.5718 -10.5718 -10.5706 -10.5706 -1.1051 -1.1051 -0.5430 -0.5430 -0.2759 -0.2759 -0.1180 -0.1180 -0.1083 -0.1083 0.1032 0.1032 0.2873 0.2873 0.6683 0.6683 0.8407 0.8407 0.9406 0.9406 1.0201 1.0201 1.0778 1.0778 1.1381 1.1381 2.3668 2.3668 2.3940 2.3940 2.4086 2.4086 2.9732 2.9732 2.9809 2.9809 3.0658 3.0658 3.0958 3.0958 3.1572 3.1572 3.2171 3.2171 3.2960 3.2960 3.3748 3.3748 4.2933 4.2933 4.3287 4.3287 4.3337 4.3337 4.4399 4.4399 7.6693 7.6693 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 0.9998 0.9998 0.9283 0.9283 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 0.2693 ( 8825 PWs) bands (ev): -11.3560 -11.3560 -10.7182 -10.7182 -10.6729 -10.6729 -10.6163 -10.6163 -10.5813 -10.5813 -10.5573 -10.5573 -1.0003 -1.0003 -0.8068 -0.8068 -0.3277 -0.3277 -0.1667 -0.1667 -0.0978 -0.0978 0.3239 0.3239 0.6533 0.6533 0.7923 0.7923 0.8750 0.8750 0.9955 0.9955 1.0324 1.0324 1.1985 1.1985 1.3162 1.3162 1.9792 1.9792 2.1992 2.1992 2.3481 2.3481 2.6029 2.6029 2.7923 2.7923 3.0329 3.0329 3.1595 3.1595 3.2435 3.2435 3.2813 3.2813 3.3311 3.3311 3.3933 3.3933 4.1868 4.1868 4.2638 4.2638 4.3671 4.3671 4.4465 4.4465 8.2342 8.2342 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 0.9999 0.9999 0.9969 0.9969 0.7686 0.7686 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 0.5386 ( 8805 PWs) bands (ev): -11.1503 -11.1503 -10.8872 -10.8872 -10.6571 -10.6571 -10.6410 -10.6410 -10.6214 -10.6214 -10.5868 -10.5868 -1.0382 -1.0382 -0.6481 -0.6481 -0.4910 -0.4910 -0.0668 -0.0668 0.0532 0.0532 0.5779 0.5779 0.6289 0.6289 0.7796 0.7796 0.8766 0.8766 0.9892 0.9892 1.1281 1.1281 1.4033 1.4033 1.6192 1.6192 1.7454 1.7454 1.9534 1.9534 2.2287 2.2287 2.3612 2.3612 2.5590 2.5590 2.9911 2.9911 3.0774 3.0774 3.2521 3.2521 3.3165 3.3165 3.3771 3.3771 3.4638 3.4638 4.1023 4.1023 4.2742 4.2742 4.3739 4.3739 4.4105 4.4105 8.5262 8.5262 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 0.9989 0.9989 0.9161 0.9161 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2497-0.1009 ( 8825 PWs) bands (ev): -11.3560 -11.3560 -10.7182 -10.7182 -10.6729 -10.6729 -10.6163 -10.6163 -10.5813 -10.5813 -10.5573 -10.5573 -1.0003 -1.0003 -0.8068 -0.8068 -0.3277 -0.3277 -0.1667 -0.1667 -0.0978 -0.0978 0.3239 0.3239 0.6533 0.6533 0.7923 0.7923 0.8750 0.8750 0.9955 0.9955 1.0324 1.0324 1.1985 1.1985 1.3162 1.3162 1.9792 1.9792 2.1992 2.1992 2.3481 2.3481 2.6029 2.6029 2.7923 2.7923 3.0329 3.0329 3.1595 3.1595 3.2435 3.2435 3.2813 3.2813 3.3311 3.3311 3.3933 3.3933 4.1868 4.1868 4.2638 4.2638 4.3671 4.3671 4.4465 4.4465 8.2342 8.2342 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 0.9999 0.9999 0.9969 0.9969 0.7686 0.7686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2497 0.1684 ( 8817 PWs) bands (ev): -11.3393 -11.3393 -10.7396 -10.7396 -10.6443 -10.6443 -10.6338 -10.6338 -10.5952 -10.5952 -10.5556 -10.5556 -0.9512 -0.9512 -0.7996 -0.7996 -0.2985 -0.2985 -0.1742 -0.1742 -0.0384 -0.0384 0.3522 0.3522 0.6612 0.6612 0.7803 0.7803 0.8812 0.8812 0.9365 0.9365 1.0753 1.0753 1.1617 1.1617 1.2903 1.2903 1.9475 1.9475 2.1444 2.1444 2.3410 2.3410 2.5509 2.5509 2.7286 2.7286 3.0328 3.0328 3.1849 3.1849 3.2561 3.2561 3.2844 3.2844 3.3588 3.3588 3.3779 3.3779 4.1727 4.1727 4.2836 4.2836 4.3424 4.3424 4.4148 4.4148 8.3324 8.3324 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 0.9999 0.9999 0.9767 0.9767 0.9115 0.9115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2497 0.4377 ( 8816 PWs) bands (ev): -11.1839 -11.1839 -10.7774 -10.7774 -10.7129 -10.7129 -10.6936 -10.6936 -10.6295 -10.6295 -10.5465 -10.5465 -0.9067 -0.9067 -0.7555 -0.7555 -0.3501 -0.3501 -0.0908 -0.0908 0.0213 0.0213 0.4870 0.4870 0.6237 0.6237 0.7523 0.7523 0.9506 0.9506 1.0514 1.0514 1.1953 1.1953 1.3679 1.3679 1.4827 1.4827 1.6461 1.6461 2.0414 2.0414 2.1979 2.1979 2.3018 2.3018 2.4323 2.4323 3.0896 3.0896 3.1792 3.1792 3.2061 3.2061 3.2940 3.2940 3.3494 3.3494 3.4206 3.4206 4.1398 4.1398 4.2746 4.2746 4.3353 4.3353 4.4461 4.4461 8.7424 8.7424 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 0.9998 0.9998 0.9882 0.9882 0.3095 0.3095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2497-0.6395 ( 8809 PWs) bands (ev): -11.0098 -11.0098 -10.9428 -10.9428 -10.7434 -10.7434 -10.6558 -10.6558 -10.6269 -10.6269 -10.5821 -10.5821 -0.9481 -0.9481 -0.5511 -0.5511 -0.3630 -0.3630 -0.1541 -0.1541 0.1344 0.1344 0.3676 0.3676 0.4978 0.4978 0.7732 0.7732 0.8241 0.8241 0.9536 0.9536 1.2875 1.2875 1.4359 1.4359 1.6140 1.6140 1.8946 1.8946 1.9970 1.9970 2.1623 2.1623 2.2754 2.2754 2.4045 2.4045 3.0297 3.0297 3.1202 3.1202 3.2381 3.2381 3.2927 3.2927 3.3720 3.3720 3.4394 3.4394 4.1810 4.1810 4.2933 4.2933 4.3414 4.3414 4.4226 4.4226 8.4518 8.4518 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 0.9998 0.9998 0.9411 0.9411 0.1008 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2497-0.3702 ( 8790 PWs) bands (ev): -11.2299 -11.2299 -10.7347 -10.7347 -10.7206 -10.7206 -10.6561 -10.6561 -10.6031 -10.6031 -10.5902 -10.5902 -0.9131 -0.9131 -0.8376 -0.8376 -0.3698 -0.3698 -0.2071 -0.2071 -0.1060 -0.1060 0.5981 0.5981 0.6618 0.6618 0.8596 0.8596 0.9857 0.9857 1.0554 1.0554 1.1733 1.1733 1.2718 1.2718 1.5206 1.5206 1.6057 1.6057 2.0955 2.0955 2.2362 2.2362 2.4095 2.4095 2.5693 2.5693 3.0986 3.0986 3.1369 3.1369 3.2152 3.2152 3.2860 3.2860 3.3589 3.3589 3.4115 3.4115 4.1840 4.1840 4.2608 4.2608 4.3335 4.3335 4.4596 4.4596 8.6991 8.6991 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 0.9999 0.9999 0.9766 0.9766 0.4656 0.4656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4994-0.2017 ( 8805 PWs) bands (ev): -11.1503 -11.1503 -10.8872 -10.8872 -10.6571 -10.6571 -10.6410 -10.6410 -10.6214 -10.6214 -10.5868 -10.5868 -1.0382 -1.0382 -0.6481 -0.6481 -0.4910 -0.4910 -0.0668 -0.0668 0.0532 0.0532 0.5779 0.5779 0.6289 0.6289 0.7796 0.7796 0.8766 0.8766 0.9892 0.9892 1.1281 1.1281 1.4033 1.4033 1.6192 1.6192 1.7454 1.7454 1.9534 1.9534 2.2287 2.2287 2.3612 2.3612 2.5590 2.5590 2.9911 2.9911 3.0774 3.0774 3.2521 3.2521 3.3165 3.3165 3.3771 3.3771 3.4638 3.4638 4.1023 4.1023 4.2742 4.2742 4.3739 4.3739 4.4105 4.4105 8.5261 8.5261 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 0.9989 0.9989 0.9161 0.9161 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4994 0.0676 ( 8816 PWs) bands (ev): -11.1864 -11.1864 -10.7714 -10.7714 -10.7095 -10.7095 -10.6885 -10.6885 -10.6355 -10.6355 -10.5527 -10.5527 -0.8457 -0.8457 -0.7615 -0.7615 -0.3916 -0.3916 -0.1686 -0.1686 0.0394 0.0394 0.6017 0.6017 0.6405 0.6405 0.7818 0.7818 0.9519 0.9519 1.0145 1.0145 1.1395 1.1395 1.2796 1.2796 1.4179 1.4179 1.5980 1.5980 2.0696 2.0696 2.1873 2.1873 2.4096 2.4096 2.5345 2.5345 3.0863 3.0863 3.1325 3.1325 3.2196 3.2196 3.3188 3.3188 3.3813 3.3813 3.4697 3.4697 4.0827 4.0827 4.2457 4.2457 4.3533 4.3533 4.3924 4.3924 8.7872 8.7873 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 0.9987 0.9987 0.8892 0.8892 0.0120 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4994 0.3369 ( 8819 PWs) bands (ev): -11.0964 -11.0964 -10.8113 -10.8113 -10.7213 -10.7213 -10.7095 -10.7095 -10.6662 -10.6662 -10.5554 -10.5554 -0.9646 -0.9646 -0.6077 -0.6077 -0.1944 -0.1944 -0.0370 -0.0370 0.0199 0.0199 0.4975 0.4975 0.7671 0.7671 0.8238 0.8238 0.9077 0.9077 1.0252 1.0252 1.1007 1.1007 1.2384 1.2384 1.4889 1.4889 1.6488 1.6488 1.7531 1.7531 2.1486 2.1486 2.2603 2.2603 2.5023 2.5023 3.0122 3.0122 3.1599 3.1599 3.2443 3.2443 3.3067 3.3067 3.3471 3.3471 3.4717 3.4717 4.1262 4.1262 4.2620 4.2620 4.3062 4.3062 4.3835 4.3835 8.7347 8.7347 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 0.9995 0.9995 0.9900 0.9900 0.0104 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4994-0.7403 ( 8820 PWs) bands (ev): -10.9354 -10.9354 -10.9032 -10.9032 -10.8192 -10.8192 -10.6944 -10.6944 -10.6696 -10.6696 -10.5491 -10.5491 -0.8260 -0.8260 -0.6043 -0.6043 -0.2165 -0.2165 -0.0267 -0.0267 0.0564 0.0564 0.2838 0.2838 0.5496 0.5496 0.8018 0.8018 0.8918 0.8918 0.9921 0.9921 1.1452 1.1452 1.4013 1.4013 1.5419 1.5419 1.8303 1.8303 1.9026 1.9026 2.1216 2.1216 2.2241 2.2241 2.3860 2.3860 3.0586 3.0586 3.1390 3.1390 3.2108 3.2108 3.2683 3.2683 3.3676 3.3676 3.4765 3.4765 4.1025 4.1025 4.2956 4.2956 4.3539 4.3539 4.4330 4.4330 8.7054 8.7054 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 0.9565 0.9565 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4994-0.4710 ( 8809 PWs) bands (ev): -11.0084 -11.0084 -10.9496 -10.9496 -10.7275 -10.7275 -10.6526 -10.6526 -10.6378 -10.6378 -10.5849 -10.5849 -0.8774 -0.8774 -0.6320 -0.6320 -0.4241 -0.4241 -0.0131 -0.0131 0.0423 0.0423 0.3531 0.3531 0.5388 0.5388 0.6961 0.6961 0.8946 0.8946 0.9784 0.9784 1.2652 1.2652 1.4001 1.4001 1.6786 1.6786 1.8713 1.8713 1.9965 1.9965 2.1303 2.1303 2.2998 2.2998 2.4159 2.4159 3.0496 3.0496 3.0777 3.0777 3.2315 3.2315 3.2907 3.2907 3.3750 3.3750 3.4712 3.4712 4.1217 4.1217 4.3084 4.3084 4.3635 4.3635 4.4381 4.4381 8.5778 8.5778 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 0.9998 0.9998 0.9276 0.9276 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1495-0.1009 ( 8825 PWs) bands (ev): -11.3560 -11.3560 -10.7182 -10.7182 -10.6729 -10.6729 -10.6163 -10.6163 -10.5813 -10.5813 -10.5573 -10.5573 -1.0003 -1.0003 -0.8068 -0.8068 -0.3277 -0.3277 -0.1667 -0.1667 -0.0978 -0.0978 0.3239 0.3239 0.6533 0.6533 0.7923 0.7923 0.8750 0.8750 0.9955 0.9955 1.0324 1.0324 1.1985 1.1985 1.3162 1.3162 1.9792 1.9792 2.1992 2.1992 2.3481 2.3481 2.6029 2.6029 2.7923 2.7923 3.0329 3.0329 3.1595 3.1595 3.2435 3.2435 3.2813 3.2813 3.3311 3.3311 3.3933 3.3933 4.1868 4.1868 4.2638 4.2638 4.3671 4.3671 4.4465 4.4465 8.2342 8.2342 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 0.9999 0.9999 0.9969 0.9969 0.7686 0.7686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1495 0.1684 ( 8817 PWs) bands (ev): -11.3393 -11.3393 -10.7396 -10.7396 -10.6443 -10.6443 -10.6338 -10.6338 -10.5952 -10.5952 -10.5556 -10.5556 -0.9512 -0.9512 -0.7996 -0.7996 -0.2985 -0.2985 -0.1742 -0.1742 -0.0384 -0.0384 0.3522 0.3522 0.6612 0.6612 0.7803 0.7803 0.8812 0.8812 0.9365 0.9365 1.0753 1.0753 1.1617 1.1617 1.2903 1.2903 1.9475 1.9475 2.1444 2.1444 2.3410 2.3410 2.5509 2.5509 2.7286 2.7286 3.0328 3.0328 3.1849 3.1849 3.2561 3.2561 3.2844 3.2844 3.3588 3.3588 3.3779 3.3779 4.1727 4.1727 4.2836 4.2836 4.3424 4.3424 4.4148 4.4148 8.3324 8.3324 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 0.9999 0.9999 0.9767 0.9767 0.9115 0.9115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1495 0.4377 ( 8816 PWs) bands (ev): -11.1864 -11.1864 -10.7714 -10.7714 -10.7095 -10.7095 -10.6885 -10.6885 -10.6355 -10.6355 -10.5527 -10.5527 -0.8457 -0.8457 -0.7615 -0.7615 -0.3916 -0.3916 -0.1686 -0.1686 0.0394 0.0394 0.6017 0.6017 0.6405 0.6405 0.7818 0.7818 0.9519 0.9519 1.0145 1.0145 1.1395 1.1395 1.2796 1.2796 1.4179 1.4179 1.5980 1.5980 2.0696 2.0696 2.1873 2.1873 2.4096 2.4096 2.5345 2.5345 3.0863 3.0863 3.1325 3.1325 3.2196 3.2196 3.3188 3.3188 3.3813 3.3813 3.4697 3.4697 4.0827 4.0827 4.2457 4.2457 4.3533 4.3533 4.3924 4.3924 8.7873 8.7873 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 0.9987 0.9987 0.8892 0.8892 0.0120 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1495-0.6395 ( 8809 PWs) bands (ev): -11.0084 -11.0084 -10.9496 -10.9496 -10.7275 -10.7275 -10.6526 -10.6526 -10.6378 -10.6378 -10.5849 -10.5849 -0.8774 -0.8774 -0.6320 -0.6320 -0.4241 -0.4241 -0.0131 -0.0131 0.0423 0.0423 0.3531 0.3531 0.5388 0.5388 0.6961 0.6961 0.8946 0.8946 0.9784 0.9784 1.2652 1.2652 1.4001 1.4001 1.6786 1.6786 1.8713 1.8713 1.9965 1.9965 2.1303 2.1303 2.2998 2.2998 2.4159 2.4159 3.0496 3.0496 3.0777 3.0777 3.2315 3.2315 3.2907 3.2907 3.3750 3.3750 3.4712 3.4712 4.1217 4.1217 4.3084 4.3084 4.3635 4.3635 4.4381 4.4381 8.5778 8.5778 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 0.9998 0.9998 0.9276 0.9276 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1495-0.3702 ( 8790 PWs) bands (ev): -11.2299 -11.2299 -10.7347 -10.7347 -10.7206 -10.7206 -10.6561 -10.6561 -10.6031 -10.6031 -10.5902 -10.5902 -0.9131 -0.9131 -0.8376 -0.8376 -0.3698 -0.3698 -0.2071 -0.2071 -0.1060 -0.1060 0.5981 0.5981 0.6618 0.6618 0.8596 0.8596 0.9857 0.9857 1.0554 1.0554 1.1733 1.1733 1.2718 1.2718 1.5206 1.5206 1.6057 1.6057 2.0955 2.0955 2.2362 2.2362 2.4095 2.4095 2.5693 2.5693 3.0986 3.0986 3.1369 3.1369 3.2152 3.2152 3.2860 3.2860 3.3589 3.3589 3.4115 3.4115 4.1840 4.1840 4.2608 4.2608 4.3335 4.3335 4.4596 4.4596 8.6991 8.6991 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 0.9999 0.9999 0.9766 0.9766 0.4656 0.4656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1002-0.2017 ( 8817 PWs) bands (ev): -11.3393 -11.3393 -10.7396 -10.7396 -10.6443 -10.6443 -10.6338 -10.6338 -10.5952 -10.5952 -10.5556 -10.5556 -0.9512 -0.9512 -0.7996 -0.7996 -0.2985 -0.2985 -0.1742 -0.1742 -0.0384 -0.0384 0.3522 0.3522 0.6612 0.6612 0.7803 0.7803 0.8812 0.8812 0.9365 0.9365 1.0753 1.0753 1.1617 1.1617 1.2903 1.2903 1.9475 1.9475 2.1444 2.1444 2.3410 2.3410 2.5509 2.5509 2.7286 2.7286 3.0328 3.0328 3.1849 3.1849 3.2561 3.2561 3.2844 3.2844 3.3588 3.3588 3.3779 3.3779 4.1727 4.1727 4.2836 4.2836 4.3424 4.3424 4.4148 4.4148 8.3324 8.3324 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 0.9999 0.9999 0.9767 0.9767 0.9115 0.9115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1002 0.0676 ( 8837 PWs) bands (ev): -11.3816 -11.3816 -10.8098 -10.8098 -10.5823 -10.5823 -10.5818 -10.5818 -10.5693 -10.5693 -10.5682 -10.5682 -0.9104 -0.9104 -0.5836 -0.5836 -0.2732 -0.2732 -0.1076 -0.1076 -0.0027 -0.0027 0.2274 0.2274 0.3250 0.3250 0.5760 0.5760 0.8694 0.8694 0.9505 0.9505 0.9901 0.9901 1.0840 1.0840 1.1435 1.1435 2.1424 2.1424 2.2995 2.2995 2.3341 2.3341 2.6878 2.6878 2.9284 2.9284 3.0656 3.0656 3.1195 3.1195 3.1247 3.1247 3.2476 3.2476 3.3294 3.3294 3.4094 3.4094 4.2205 4.2205 4.2236 4.2236 4.3978 4.3978 4.4851 4.4851 8.0634 8.0634 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 0.9973 0.9973 0.5050 0.5050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1002 0.3369 ( 8814 PWs) bands (ev): -11.2765 -11.2765 -10.8167 -10.8167 -10.6980 -10.6980 -10.6167 -10.6167 -10.5810 -10.5810 -10.5330 -10.5330 -0.8220 -0.8220 -0.7335 -0.7335 -0.3180 -0.3180 -0.0564 -0.0564 0.0602 0.0602 0.3921 0.3921 0.6221 0.6221 0.6970 0.6970 0.7777 0.7777 0.9229 0.9229 1.0212 1.0212 1.2469 1.2469 1.3715 1.3715 1.8201 1.8201 2.1075 2.1075 2.2474 2.2474 2.3682 2.3682 2.6154 2.6154 3.0332 3.0332 3.1913 3.1913 3.2310 3.2310 3.3010 3.3010 3.3833 3.3833 3.4424 3.4424 4.1140 4.1140 4.2434 4.2434 4.2815 4.2815 4.4652 4.4652 8.6517 8.6517 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 0.9997 0.9997 0.8740 0.8740 0.0825 0.0825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1002-0.7403 ( 8831 PWs) bands (ev): -11.0610 -11.0610 -10.9174 -10.9174 -10.7594 -10.7594 -10.6713 -10.6713 -10.5921 -10.5921 -10.5542 -10.5542 -1.0121 -1.0121 -0.5134 -0.5134 -0.3931 -0.3931 0.0553 0.0553 0.1617 0.1617 0.3619 0.3619 0.5256 0.5256 0.7638 0.7638 0.8476 0.8476 0.9765 0.9765 1.2013 1.2013 1.3723 1.3723 1.6616 1.6616 1.7560 1.7560 1.8460 1.8460 2.1594 2.1594 2.2480 2.2480 2.4507 2.4507 2.9856 2.9856 3.1284 3.1284 3.2403 3.2403 3.3017 3.3017 3.4181 3.4181 3.4903 3.4903 4.1072 4.1072 4.1836 4.1836 4.3517 4.3517 4.4144 4.4144 8.5213 8.5213 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 0.9996 0.9996 0.3507 0.3507 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1002-0.4710 ( 8811 PWs) bands (ev): -11.1645 -11.1645 -10.8119 -10.8119 -10.6858 -10.6858 -10.6709 -10.6709 -10.6344 -10.6344 -10.5790 -10.5790 -1.0228 -1.0228 -0.6857 -0.6857 -0.3359 -0.3359 -0.1585 -0.1585 -0.0156 -0.0156 0.5674 0.5674 0.7376 0.7376 0.8745 0.8745 0.9540 0.9540 1.0526 1.0526 1.1101 1.1101 1.2905 1.2905 1.4973 1.4973 1.6938 1.6938 1.8575 1.8575 2.2364 2.2364 2.3821 2.3821 2.5560 2.5560 3.0095 3.0095 3.0989 3.0989 3.2380 3.2380 3.3055 3.3055 3.3803 3.3803 3.4530 3.4530 4.1689 4.1689 4.2870 4.2870 4.3152 4.3152 4.3928 4.3928 8.5309 8.5309 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 0.9995 0.9995 0.8962 0.8962 0.0397 0.0397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3499-0.3026 ( 8816 PWs) bands (ev): -11.1839 -11.1839 -10.7774 -10.7774 -10.7129 -10.7129 -10.6936 -10.6936 -10.6295 -10.6295 -10.5465 -10.5465 -0.9067 -0.9067 -0.7555 -0.7555 -0.3501 -0.3501 -0.0908 -0.0908 0.0213 0.0213 0.4870 0.4870 0.6237 0.6237 0.7523 0.7523 0.9506 0.9506 1.0514 1.0514 1.1953 1.1953 1.3679 1.3679 1.4827 1.4827 1.6461 1.6461 2.0414 2.0414 2.1979 2.1979 2.3018 2.3018 2.4323 2.4323 3.0896 3.0896 3.1792 3.1792 3.2061 3.2061 3.2940 3.2940 3.3494 3.3494 3.4206 3.4206 4.1398 4.1398 4.2746 4.2746 4.3353 4.3353 4.4461 4.4461 8.7424 8.7424 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 0.9998 0.9998 0.9882 0.9882 0.3095 0.3095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3499-0.0333 ( 8814 PWs) bands (ev): -11.2765 -11.2765 -10.8167 -10.8167 -10.6980 -10.6980 -10.6167 -10.6167 -10.5810 -10.5810 -10.5330 -10.5330 -0.8220 -0.8220 -0.7335 -0.7335 -0.3180 -0.3180 -0.0564 -0.0564 0.0602 0.0602 0.3921 0.3921 0.6221 0.6221 0.6970 0.6970 0.7777 0.7777 0.9229 0.9229 1.0212 1.0212 1.2469 1.2469 1.3715 1.3715 1.8201 1.8201 2.1075 2.1075 2.2474 2.2474 2.3682 2.3682 2.6154 2.6154 3.0332 3.0332 3.1913 3.1913 3.2310 3.2310 3.3010 3.3010 3.3833 3.3833 3.4424 3.4424 4.1140 4.1140 4.2434 4.2434 4.2815 4.2815 4.4652 4.4652 8.6517 8.6517 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 0.9997 0.9997 0.8740 0.8740 0.0825 0.0825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3499 0.2360 ( 8834 PWs) bands (ev): -11.2347 -11.2347 -10.8658 -10.8658 -10.6599 -10.6599 -10.6551 -10.6551 -10.5699 -10.5699 -10.5458 -10.5458 -0.8151 -0.8151 -0.6340 -0.6340 -0.2289 -0.2289 -0.0339 -0.0339 0.0821 0.0821 0.4220 0.4220 0.6208 0.6208 0.6906 0.6906 0.8626 0.8626 0.9404 0.9404 1.0254 1.0254 1.1197 1.1197 1.2695 1.2695 1.7196 1.7196 2.0543 2.0543 2.2060 2.2060 2.3028 2.3028 2.5918 2.5918 3.0355 3.0355 3.1970 3.1970 3.2444 3.2444 3.3160 3.3160 3.3985 3.3985 3.4222 3.4222 4.1184 4.1184 4.1679 4.1679 4.3447 4.3447 4.4070 4.4070 8.7562 8.7562 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 0.9990 0.9990 0.6940 0.6940 0.2851 0.2851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3499-0.8412 ( 8828 PWs) bands (ev): -11.0745 -11.0745 -10.8375 -10.8375 -10.7800 -10.7800 -10.7504 -10.7504 -10.5725 -10.5725 -10.5438 -10.5438 -0.8718 -0.8718 -0.6000 -0.6000 -0.1691 -0.1691 -0.0171 -0.0171 0.1160 0.1160 0.3736 0.3736 0.6062 0.6062 0.7180 0.7180 0.8695 0.8695 1.0092 1.0092 1.1608 1.1608 1.3266 1.3266 1.4544 1.4544 1.6074 1.6074 2.0099 2.0099 2.1221 2.1221 2.2117 2.2117 2.3111 2.3111 3.0805 3.0805 3.1554 3.1554 3.2368 3.2368 3.3187 3.3187 3.4014 3.4014 3.4475 3.4475 4.0964 4.0964 4.1939 4.1939 4.3139 4.3139 4.4308 4.4308 8.7645 8.7645 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 0.9987 0.9987 0.6476 0.6476 0.0582 0.0582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3499-0.5719 ( 8826 PWs) bands (ev): -10.9934 -10.9934 -10.8626 -10.8626 -10.7994 -10.7994 -10.7429 -10.7429 -10.6013 -10.6013 -10.5674 -10.5674 -0.9138 -0.9138 -0.5346 -0.5346 -0.2235 -0.2235 -0.0763 -0.0763 -0.0201 -0.0201 0.3553 0.3553 0.5555 0.5555 0.6583 0.6583 0.9204 0.9204 1.0280 1.0280 1.2842 1.2842 1.4119 1.4119 1.5542 1.5542 1.8549 1.8549 1.9327 1.9327 2.0792 2.0792 2.2598 2.2598 2.3629 2.3629 3.0715 3.0715 3.1208 3.1208 3.2064 3.2064 3.2850 3.2850 3.3813 3.3813 3.4463 3.4463 4.1933 4.1933 4.2775 4.2775 4.3289 4.3289 4.4264 4.4264 8.5245 8.5245 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 0.9999 0.9999 0.8895 0.8895 0.0634 0.0634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6489 0.1009 ( 8809 PWs) bands (ev): -11.0098 -11.0098 -10.9428 -10.9428 -10.7434 -10.7434 -10.6558 -10.6558 -10.6269 -10.6269 -10.5821 -10.5821 -0.9481 -0.9481 -0.5511 -0.5511 -0.3630 -0.3630 -0.1541 -0.1541 0.1344 0.1344 0.3676 0.3676 0.4978 0.4978 0.7732 0.7732 0.8241 0.8241 0.9536 0.9536 1.2875 1.2875 1.4359 1.4359 1.6140 1.6140 1.8946 1.8946 1.9970 1.9970 2.1623 2.1623 2.2754 2.2754 2.4045 2.4045 3.0297 3.0297 3.1202 3.1202 3.2381 3.2381 3.2927 3.2927 3.3720 3.3720 3.4394 3.4394 4.1810 4.1810 4.2933 4.2933 4.3414 4.3414 4.4226 4.4226 8.4518 8.4518 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 0.9998 0.9998 0.9411 0.9411 0.1008 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6489 0.3702 ( 8831 PWs) bands (ev): -11.0610 -11.0610 -10.9174 -10.9174 -10.7594 -10.7594 -10.6713 -10.6713 -10.5921 -10.5921 -10.5542 -10.5542 -1.0121 -1.0121 -0.5134 -0.5134 -0.3931 -0.3931 0.0553 0.0553 0.1617 0.1617 0.3619 0.3619 0.5256 0.5256 0.7638 0.7638 0.8476 0.8476 0.9765 0.9765 1.2013 1.2013 1.3723 1.3723 1.6616 1.6616 1.7560 1.7560 1.8460 1.8460 2.1594 2.1594 2.2480 2.2480 2.4507 2.4507 2.9856 2.9856 3.1284 3.1284 3.2403 3.2403 3.3017 3.3017 3.4181 3.4181 3.4903 3.4903 4.1072 4.1072 4.1836 4.1836 4.3517 4.3517 4.4144 4.4144 8.5213 8.5213 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 0.9996 0.9996 0.3507 0.3507 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6489 0.6395 ( 8828 PWs) bands (ev): -11.0777 -11.0777 -10.8335 -10.8335 -10.7827 -10.7827 -10.7409 -10.7409 -10.5835 -10.5835 -10.5405 -10.5405 -0.8110 -0.8110 -0.6151 -0.6151 -0.2979 -0.2979 0.0410 0.0410 0.1468 0.1468 0.3772 0.3772 0.5192 0.5192 0.7865 0.7865 0.9490 0.9490 0.9846 0.9846 1.1174 1.1174 1.2921 1.2921 1.5036 1.5036 1.5661 1.5661 1.9601 1.9601 2.1047 2.1047 2.2451 2.2451 2.3750 2.3750 3.1033 3.1033 3.1232 3.1232 3.2357 3.2357 3.3251 3.3251 3.4050 3.4050 3.4950 3.4950 4.0363 4.0363 4.2045 4.2045 4.3153 4.3153 4.4302 4.4302 8.9027 8.9027 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 0.9980 0.9980 0.5844 0.5844 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6489-0.4377 ( 8817 PWs) bands (ev): -10.9976 -10.9976 -10.8853 -10.8853 -10.8297 -10.8297 -10.7047 -10.7047 -10.5880 -10.5880 -10.5603 -10.5603 -0.9649 -0.9649 -0.4914 -0.4914 -0.1335 -0.1335 -0.0523 -0.0523 0.1521 0.1521 0.3737 0.3737 0.6136 0.6136 0.7662 0.7662 0.8800 0.8800 1.0166 1.0166 1.1166 1.1166 1.3410 1.3410 1.5909 1.5909 1.6609 1.6609 1.7267 1.7267 2.0784 2.0784 2.1946 2.1946 2.4266 2.4266 2.9978 2.9978 3.1635 3.1635 3.2399 3.2399 3.3034 3.3034 3.3948 3.3948 3.4971 3.4971 4.0745 4.0745 4.2061 4.2061 4.3249 4.3249 4.4113 4.4113 8.6920 8.6920 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 0.9996 0.9996 0.7487 0.7487 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6489-0.1684 ( 8826 PWs) bands (ev): -10.9980 -10.9980 -10.8650 -10.8650 -10.7896 -10.7896 -10.7386 -10.7386 -10.5963 -10.5963 -10.5797 -10.5797 -0.8016 -0.8016 -0.6594 -0.6594 -0.2909 -0.2909 -0.1097 -0.1097 0.1064 0.1064 0.3961 0.3961 0.4481 0.4481 0.8434 0.8434 0.9096 0.9096 0.9924 0.9924 1.0813 1.0813 1.3836 1.3836 1.6476 1.6476 1.8371 1.8371 1.9489 1.9489 2.1373 2.1373 2.2770 2.2770 2.3745 2.3745 3.0454 3.0454 3.1314 3.1314 3.1927 3.1927 3.2694 3.2694 3.4045 3.4045 3.4763 3.4763 4.1467 4.1467 4.2094 4.2094 4.3799 4.3799 4.4533 4.4533 8.7528 8.7528 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 0.5938 0.5938 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3992-0.0000 ( 8790 PWs) bands (ev): -11.2299 -11.2299 -10.7347 -10.7347 -10.7206 -10.7206 -10.6561 -10.6561 -10.6031 -10.6031 -10.5902 -10.5902 -0.9131 -0.9131 -0.8376 -0.8376 -0.3698 -0.3698 -0.2071 -0.2071 -0.1060 -0.1060 0.5981 0.5981 0.6618 0.6618 0.8596 0.8596 0.9857 0.9857 1.0554 1.0554 1.1733 1.1733 1.2718 1.2718 1.5206 1.5206 1.6057 1.6057 2.0955 2.0955 2.2362 2.2362 2.4095 2.4095 2.5693 2.5693 3.0986 3.0986 3.1369 3.1369 3.2152 3.2152 3.2860 3.2860 3.3589 3.3589 3.4115 3.4115 4.1840 4.1840 4.2608 4.2608 4.3335 4.3335 4.4596 4.4596 8.6991 8.6991 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 0.9999 0.9999 0.9766 0.9766 0.4656 0.4656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3992 0.2693 ( 8811 PWs) bands (ev): -11.1645 -11.1645 -10.8119 -10.8119 -10.6858 -10.6858 -10.6709 -10.6709 -10.6344 -10.6344 -10.5790 -10.5790 -1.0228 -1.0228 -0.6857 -0.6857 -0.3359 -0.3359 -0.1585 -0.1585 -0.0156 -0.0156 0.5674 0.5674 0.7376 0.7376 0.8745 0.8745 0.9540 0.9540 1.0526 1.0526 1.1101 1.1101 1.2905 1.2905 1.4973 1.4973 1.6938 1.6938 1.8575 1.8575 2.2364 2.2364 2.3821 2.3821 2.5560 2.5560 3.0095 3.0095 3.0989 3.0989 3.2380 3.2380 3.3055 3.3055 3.3803 3.3803 3.4530 3.4530 4.1689 4.1689 4.2870 4.2870 4.3152 4.3152 4.3928 4.3928 8.5309 8.5309 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 0.9995 0.9995 0.8962 0.8962 0.0397 0.0397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3992 0.5386 ( 8826 PWs) bands (ev): -10.9980 -10.9980 -10.8650 -10.8650 -10.7896 -10.7896 -10.7386 -10.7386 -10.5963 -10.5963 -10.5797 -10.5797 -0.8016 -0.8016 -0.6594 -0.6594 -0.2909 -0.2909 -0.1097 -0.1097 0.1064 0.1064 0.3961 0.3961 0.4481 0.4481 0.8434 0.8434 0.9096 0.9096 0.9924 0.9924 1.0813 1.0813 1.3836 1.3836 1.6476 1.6476 1.8371 1.8371 1.9489 1.9489 2.1373 2.1373 2.2770 2.2770 2.3745 2.3745 3.0454 3.0454 3.1314 3.1314 3.1927 3.1927 3.2694 3.2694 3.4045 3.4045 3.4763 3.4763 4.1467 4.1467 4.2094 4.2094 4.3799 4.3799 4.4533 4.4533 8.7528 8.8639 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 0.5938 0.5938 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3992-0.5386 ( 8826 PWs) bands (ev): -10.9934 -10.9934 -10.8626 -10.8626 -10.7994 -10.7994 -10.7429 -10.7429 -10.6013 -10.6013 -10.5674 -10.5674 -0.9138 -0.9138 -0.5346 -0.5346 -0.2235 -0.2235 -0.0763 -0.0763 -0.0201 -0.0201 0.3553 0.3553 0.5555 0.5555 0.6583 0.6583 0.9204 0.9204 1.0280 1.0280 1.2842 1.2842 1.4119 1.4119 1.5542 1.5542 1.8549 1.8549 1.9327 1.9327 2.0792 2.0792 2.2598 2.2598 2.3629 2.3629 3.0715 3.0715 3.1208 3.1208 3.2064 3.2064 3.2850 3.2850 3.3813 3.3813 3.4463 3.4463 4.1933 4.1933 4.2775 4.2775 4.3289 4.3289 4.4264 4.4264 8.5245 8.5245 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 0.9999 0.9999 0.8895 0.8895 0.0634 0.0634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3992-0.2693 ( 8811 PWs) bands (ev): -11.1645 -11.1645 -10.8119 -10.8119 -10.6858 -10.6858 -10.6709 -10.6709 -10.6344 -10.6344 -10.5790 -10.5790 -1.0228 -1.0228 -0.6857 -0.6857 -0.3359 -0.3359 -0.1585 -0.1585 -0.0156 -0.0156 0.5674 0.5674 0.7376 0.7376 0.8745 0.8745 0.9540 0.9540 1.0526 1.0526 1.1101 1.1101 1.2905 1.2905 1.4973 1.4973 1.6938 1.6938 1.8575 1.8575 2.2364 2.2364 2.3821 2.3821 2.5560 2.5560 3.0095 3.0095 3.0989 3.0989 3.2380 3.2380 3.3055 3.3055 3.3803 3.3803 3.4530 3.4530 4.1689 4.1689 4.2870 4.2870 4.3152 4.3152 4.3928 4.3928 8.5309 8.5309 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 0.9995 0.9995 0.8962 0.8962 0.0397 0.0397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2990-0.2017 ( 8805 PWs) bands (ev): -11.1503 -11.1503 -10.8872 -10.8872 -10.6571 -10.6571 -10.6410 -10.6410 -10.6214 -10.6214 -10.5868 -10.5868 -1.0382 -1.0382 -0.6481 -0.6481 -0.4910 -0.4910 -0.0668 -0.0668 0.0532 0.0532 0.5779 0.5779 0.6289 0.6289 0.7796 0.7796 0.8766 0.8766 0.9892 0.9892 1.1281 1.1281 1.4033 1.4033 1.6192 1.6192 1.7454 1.7454 1.9534 1.9534 2.2287 2.2287 2.3612 2.3612 2.5590 2.5590 2.9911 2.9911 3.0774 3.0774 3.2521 3.2521 3.3165 3.3165 3.3771 3.3771 3.4638 3.4638 4.1023 4.1023 4.2742 4.2742 4.3739 4.3739 4.4105 4.4105 8.5261 8.5261 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 0.9989 0.9989 0.9161 0.9161 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2990 0.0676 ( 8816 PWs) bands (ev): -11.1839 -11.1839 -10.7774 -10.7774 -10.7129 -10.7129 -10.6936 -10.6936 -10.6295 -10.6295 -10.5465 -10.5465 -0.9067 -0.9067 -0.7555 -0.7555 -0.3501 -0.3501 -0.0908 -0.0908 0.0213 0.0213 0.4870 0.4870 0.6237 0.6237 0.7523 0.7523 0.9506 0.9506 1.0514 1.0514 1.1953 1.1953 1.3679 1.3679 1.4827 1.4827 1.6461 1.6461 2.0414 2.0414 2.1979 2.1979 2.3018 2.3018 2.4323 2.4323 3.0896 3.0896 3.1792 3.1792 3.2061 3.2061 3.2940 3.2940 3.3494 3.3494 3.4206 3.4206 4.1398 4.1398 4.2746 4.2746 4.3353 4.3353 4.4461 4.4461 8.7424 8.7424 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 0.9998 0.9998 0.9882 0.9882 0.3095 0.3095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2990 0.3369 ( 8819 PWs) bands (ev): -11.0964 -11.0964 -10.8113 -10.8113 -10.7213 -10.7213 -10.7095 -10.7095 -10.6662 -10.6662 -10.5554 -10.5554 -0.9646 -0.9646 -0.6077 -0.6077 -0.1944 -0.1944 -0.0370 -0.0370 0.0199 0.0199 0.4975 0.4975 0.7671 0.7671 0.8238 0.8238 0.9077 0.9077 1.0252 1.0252 1.1007 1.1007 1.2384 1.2384 1.4889 1.4889 1.6488 1.6488 1.7531 1.7531 2.1486 2.1486 2.2603 2.2603 2.5023 2.5023 3.0122 3.0122 3.1599 3.1599 3.2443 3.2443 3.3067 3.3067 3.3471 3.3471 3.4717 3.4717 4.1262 4.1262 4.2620 4.2620 4.3062 4.3062 4.3835 4.3835 8.7347 8.7347 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 0.9995 0.9995 0.9900 0.9900 0.0104 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2990-0.7403 ( 8820 PWs) bands (ev): -10.9354 -10.9354 -10.9032 -10.9032 -10.8192 -10.8192 -10.6944 -10.6944 -10.6696 -10.6696 -10.5491 -10.5491 -0.8260 -0.8260 -0.6043 -0.6043 -0.2165 -0.2165 -0.0267 -0.0267 0.0564 0.0564 0.2838 0.2838 0.5496 0.5496 0.8018 0.8018 0.8918 0.8918 0.9921 0.9921 1.1452 1.1452 1.4013 1.4013 1.5419 1.5419 1.8303 1.8303 1.9026 1.9026 2.1216 2.1216 2.2241 2.2241 2.3860 2.3860 3.0586 3.0586 3.1390 3.1390 3.2108 3.2108 3.2683 3.2683 3.3676 3.3676 3.4765 3.4765 4.1025 4.1025 4.2956 4.2956 4.3539 4.3539 4.4330 4.4330 8.7054 8.7054 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 0.9565 0.9565 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2990-0.4710 ( 8809 PWs) bands (ev): -11.0098 -11.0098 -10.9428 -10.9428 -10.7434 -10.7434 -10.6558 -10.6558 -10.6269 -10.6269 -10.5821 -10.5821 -0.9481 -0.9481 -0.5511 -0.5511 -0.3630 -0.3630 -0.1541 -0.1541 0.1344 0.1344 0.3676 0.3676 0.4978 0.4978 0.7732 0.7732 0.8241 0.8241 0.9536 0.9536 1.2875 1.2875 1.4359 1.4359 1.6140 1.6140 1.8946 1.8946 1.9970 1.9970 2.1623 2.1623 2.2754 2.2754 2.4045 2.4045 3.0297 3.0297 3.1202 3.1202 3.2381 3.2381 3.2927 3.2927 3.3720 3.3720 3.4394 3.4394 4.1810 4.1810 4.2933 4.2933 4.3414 4.3414 4.4226 4.4226 8.4518 8.4518 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 0.9998 0.9998 0.9411 0.9411 0.1008 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0493-0.3026 ( 8816 PWs) bands (ev): -11.1864 -11.1864 -10.7714 -10.7714 -10.7095 -10.7095 -10.6885 -10.6885 -10.6355 -10.6355 -10.5527 -10.5527 -0.8457 -0.8457 -0.7615 -0.7615 -0.3916 -0.3916 -0.1686 -0.1686 0.0394 0.0394 0.6017 0.6017 0.6405 0.6405 0.7818 0.7818 0.9519 0.9519 1.0145 1.0145 1.1395 1.1395 1.2796 1.2796 1.4179 1.4179 1.5980 1.5980 2.0696 2.0696 2.1873 2.1873 2.4096 2.4096 2.5345 2.5345 3.0863 3.0863 3.1325 3.1325 3.2196 3.2196 3.3188 3.3188 3.3813 3.3813 3.4697 3.4697 4.0827 4.0827 4.2457 4.2457 4.3533 4.3533 4.3924 4.3924 8.7873 8.7873 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 0.9987 0.9987 0.8892 0.8892 0.0120 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0493-0.0333 ( 8814 PWs) bands (ev): -11.2765 -11.2765 -10.8167 -10.8167 -10.6980 -10.6980 -10.6167 -10.6167 -10.5810 -10.5810 -10.5330 -10.5330 -0.8220 -0.8220 -0.7335 -0.7335 -0.3180 -0.3180 -0.0564 -0.0564 0.0602 0.0602 0.3921 0.3921 0.6221 0.6221 0.6970 0.6970 0.7777 0.7777 0.9229 0.9229 1.0212 1.0212 1.2469 1.2469 1.3715 1.3715 1.8201 1.8201 2.1075 2.1075 2.2474 2.2474 2.3682 2.3682 2.6154 2.6154 3.0332 3.0332 3.1913 3.1913 3.2310 3.2310 3.3010 3.3010 3.3833 3.3833 3.4424 3.4424 4.1140 4.1140 4.2434 4.2434 4.2815 4.2815 4.4652 4.4652 8.6517 8.6517 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 0.9997 0.9997 0.8740 0.8740 0.0825 0.0825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0493 0.2360 ( 8834 PWs) bands (ev): -11.2347 -11.2347 -10.8658 -10.8658 -10.6599 -10.6599 -10.6551 -10.6551 -10.5699 -10.5699 -10.5458 -10.5458 -0.8151 -0.8151 -0.6340 -0.6340 -0.2289 -0.2289 -0.0339 -0.0339 0.0821 0.0821 0.4220 0.4220 0.6208 0.6208 0.6906 0.6906 0.8626 0.8626 0.9404 0.9404 1.0254 1.0254 1.1197 1.1197 1.2695 1.2695 1.7196 1.7196 2.0543 2.0543 2.2060 2.2060 2.3028 2.3028 2.5918 2.5918 3.0355 3.0355 3.1970 3.1970 3.2444 3.2444 3.3160 3.3160 3.3985 3.3985 3.4222 3.4222 4.1184 4.1184 4.1679 4.1679 4.3447 4.3447 4.4070 4.4070 8.7562 8.7562 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 0.9990 0.9990 0.6940 0.6940 0.2851 0.2851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0493-0.8412 ( 8828 PWs) bands (ev): -11.0777 -11.0777 -10.8335 -10.8335 -10.7827 -10.7827 -10.7409 -10.7409 -10.5835 -10.5835 -10.5405 -10.5405 -0.8110 -0.8110 -0.6151 -0.6151 -0.2979 -0.2979 0.0410 0.0410 0.1468 0.1468 0.3772 0.3772 0.5192 0.5192 0.7865 0.7865 0.9490 0.9490 0.9846 0.9846 1.1174 1.1174 1.2921 1.2921 1.5036 1.5036 1.5661 1.5661 1.9601 1.9601 2.1047 2.1047 2.2451 2.2451 2.3750 2.3750 3.1033 3.1033 3.1232 3.1232 3.2357 3.2357 3.3251 3.3251 3.4050 3.4050 3.4950 3.4950 4.0363 4.0363 4.2045 4.2045 4.3153 4.3153 4.4302 4.4302 8.9027 8.9027 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 0.9980 0.9980 0.5844 0.5844 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0493-0.5719 ( 8826 PWs) bands (ev): -10.9980 -10.9980 -10.8650 -10.8650 -10.7896 -10.7896 -10.7386 -10.7386 -10.5963 -10.5963 -10.5797 -10.5797 -0.8016 -0.8016 -0.6594 -0.6594 -0.2909 -0.2909 -0.1097 -0.1097 0.1064 0.1064 0.3961 0.3961 0.4481 0.4481 0.8434 0.8434 0.9096 0.9096 0.9924 0.9924 1.0813 1.0813 1.3836 1.3836 1.6476 1.6476 1.8371 1.8371 1.9489 1.9489 2.1373 2.1373 2.2770 2.2770 2.3745 2.3745 3.0454 3.0454 3.1314 3.1314 3.1927 3.1927 3.2694 3.2694 3.4045 3.4045 3.4763 3.4763 4.1467 4.1467 4.2094 4.2094 4.3799 4.3799 4.4533 4.4533 8.7528 8.8642 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 0.5938 0.5938 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2004-0.4034 ( 8819 PWs) bands (ev): -11.0964 -11.0964 -10.8113 -10.8113 -10.7213 -10.7213 -10.7095 -10.7095 -10.6662 -10.6662 -10.5554 -10.5554 -0.9646 -0.9646 -0.6077 -0.6077 -0.1944 -0.1944 -0.0370 -0.0370 0.0199 0.0199 0.4975 0.4975 0.7671 0.7671 0.8238 0.8238 0.9077 0.9077 1.0252 1.0252 1.1007 1.1007 1.2384 1.2384 1.4889 1.4889 1.6488 1.6488 1.7531 1.7531 2.1486 2.1486 2.2603 2.2603 2.5023 2.5023 3.0122 3.0122 3.1599 3.1599 3.2443 3.2443 3.3067 3.3067 3.3471 3.3471 3.4717 3.4717 4.1262 4.1262 4.2620 4.2620 4.3062 4.3062 4.3835 4.3835 8.7347 8.7347 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 0.9995 0.9995 0.9900 0.9900 0.0104 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2004-0.1341 ( 8834 PWs) bands (ev): -11.2347 -11.2347 -10.8658 -10.8658 -10.6599 -10.6599 -10.6551 -10.6551 -10.5699 -10.5699 -10.5458 -10.5458 -0.8151 -0.8151 -0.6340 -0.6340 -0.2289 -0.2289 -0.0339 -0.0339 0.0821 0.0821 0.4220 0.4220 0.6208 0.6208 0.6906 0.6906 0.8626 0.8626 0.9404 0.9404 1.0254 1.0254 1.1197 1.1197 1.2695 1.2695 1.7196 1.7196 2.0543 2.0543 2.2060 2.2060 2.3028 2.3028 2.5918 2.5918 3.0355 3.0355 3.1970 3.1970 3.2444 3.2444 3.3160 3.3160 3.3985 3.3985 3.4222 3.4222 4.1184 4.1184 4.1679 4.1679 4.3447 4.3447 4.4070 4.4070 8.7562 8.7562 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 0.9990 0.9990 0.6940 0.6940 0.2851 0.2851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2004 0.1352 ( 8825 PWs) bands (ev): -11.2564 -11.2564 -10.9584 -10.9584 -10.5857 -10.5857 -10.5853 -10.5853 -10.5670 -10.5670 -10.5659 -10.5659 -0.6657 -0.6657 -0.4892 -0.4892 -0.1521 -0.1521 0.0192 0.0192 0.0368 0.0368 0.2485 0.2485 0.3607 0.3607 0.7321 0.7321 0.8759 0.8759 0.9343 0.9343 0.9523 0.9523 1.0387 1.0387 1.0644 1.0644 1.5136 1.5136 2.1882 2.1882 2.2401 2.2401 2.5300 2.5300 2.8570 2.8570 3.0649 3.0649 3.1090 3.1090 3.1119 3.1119 3.2668 3.2668 3.3470 3.3470 3.4301 3.4301 4.1190 4.1190 4.1425 4.1425 4.3823 4.3823 4.5124 4.5124 8.6583 8.6583 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 0.9901 0.9901 0.1825 0.1825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2004-0.9420 ( 8826 PWs) bands (ev): -11.1613 -11.1613 -10.9480 -10.9480 -10.6928 -10.6928 -10.6443 -10.6443 -10.5554 -10.5554 -10.5380 -10.5380 -0.8087 -0.8087 -0.5224 -0.5224 -0.1023 -0.1023 -0.0244 -0.0244 0.1906 0.1906 0.3843 0.3843 0.5296 0.5296 0.6881 0.6881 0.7880 0.7880 0.9055 0.9055 0.9773 0.9773 1.2189 1.2189 1.2766 1.2766 1.6112 1.6112 2.0707 2.0707 2.1276 2.1276 2.2256 2.2256 2.5372 2.5372 3.0380 3.0380 3.1914 3.1914 3.2365 3.2365 3.3264 3.3264 3.4055 3.4055 3.4469 3.4469 4.0831 4.0831 4.1692 4.1692 4.2789 4.2789 4.4359 4.4359 8.9027 8.9027 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 0.9978 0.9978 0.5765 0.5765 0.0608 0.0608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2004-0.6727 ( 8817 PWs) bands (ev): -10.9976 -10.9976 -10.8853 -10.8853 -10.8297 -10.8297 -10.7047 -10.7047 -10.5880 -10.5880 -10.5603 -10.5603 -0.9649 -0.9649 -0.4914 -0.4914 -0.1335 -0.1335 -0.0523 -0.0523 0.1521 0.1521 0.3737 0.3737 0.6136 0.6136 0.7662 0.7662 0.8800 0.8800 1.0166 1.0166 1.1166 1.1166 1.3410 1.3410 1.5909 1.5909 1.6609 1.6609 1.7267 1.7267 2.0784 2.0784 2.1946 2.1946 2.4266 2.4266 2.9978 2.9978 3.1635 3.1635 3.2399 3.2399 3.3034 3.3034 3.3948 3.3948 3.4971 3.4971 4.0745 4.0745 4.2061 4.2061 4.3249 4.3249 4.4113 4.4113 8.6920 8.6920 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 0.9996 0.9996 0.7487 0.7487 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7984 0.0000 ( 8820 PWs) bands (ev): -10.9354 -10.9354 -10.9032 -10.9032 -10.8192 -10.8192 -10.6944 -10.6944 -10.6696 -10.6696 -10.5491 -10.5491 -0.8260 -0.8260 -0.6043 -0.6043 -0.2165 -0.2165 -0.0267 -0.0267 0.0564 0.0564 0.2838 0.2838 0.5496 0.5496 0.8018 0.8018 0.8918 0.8918 0.9921 0.9921 1.1452 1.1452 1.4013 1.4013 1.5419 1.5419 1.8303 1.8303 1.9026 1.9026 2.1216 2.1216 2.2241 2.2241 2.3860 2.3860 3.0586 3.0586 3.1390 3.1390 3.2108 3.2108 3.2683 3.2683 3.3676 3.3676 3.4765 3.4765 4.1025 4.1025 4.2956 4.2956 4.3539 4.3539 4.4330 4.4330 8.7054 8.7054 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 0.9565 0.9565 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7984 0.2693 ( 8828 PWs) bands (ev): -11.0745 -11.0745 -10.8375 -10.8375 -10.7800 -10.7800 -10.7504 -10.7504 -10.5725 -10.5725 -10.5438 -10.5438 -0.8718 -0.8718 -0.6000 -0.6000 -0.1691 -0.1691 -0.0171 -0.0171 0.1160 0.1160 0.3736 0.3736 0.6062 0.6062 0.7180 0.7180 0.8695 0.8695 1.0092 1.0092 1.1608 1.1608 1.3266 1.3266 1.4544 1.4544 1.6074 1.6074 2.0099 2.0099 2.1221 2.1221 2.2117 2.2117 2.3111 2.3111 3.0805 3.0805 3.1554 3.1554 3.2368 3.2368 3.3187 3.3187 3.4014 3.4014 3.4475 3.4475 4.0964 4.0964 4.1939 4.1939 4.3139 4.3139 4.4308 4.4308 8.7645 8.7645 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 0.9987 0.9987 0.6476 0.6476 0.0582 0.0582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7984 0.5386 ( 8826 PWs) bands (ev): -11.1613 -11.1613 -10.9480 -10.9480 -10.6928 -10.6928 -10.6443 -10.6443 -10.5554 -10.5554 -10.5380 -10.5380 -0.8087 -0.8087 -0.5224 -0.5224 -0.1023 -0.1023 -0.0244 -0.0244 0.1906 0.1906 0.3843 0.3843 0.5296 0.5296 0.6881 0.6881 0.7880 0.7880 0.9055 0.9055 0.9773 0.9773 1.2189 1.2189 1.2766 1.2766 1.6112 1.6112 2.0707 2.0707 2.1276 2.1276 2.2256 2.2256 2.5372 2.5372 3.0380 3.0380 3.1914 3.1914 3.2365 3.2365 3.3264 3.3264 3.4055 3.4055 3.4469 3.4469 4.0831 4.0831 4.1692 4.1692 4.2789 4.2789 4.4359 4.4359 8.9027 8.9027 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 0.9978 0.9978 0.5765 0.5765 0.0608 0.0608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7984-0.5386 ( 8826 PWs) bands (ev): -11.1613 -11.1613 -10.9480 -10.9480 -10.6928 -10.6928 -10.6443 -10.6443 -10.5554 -10.5554 -10.5380 -10.5380 -0.8087 -0.8087 -0.5224 -0.5224 -0.1023 -0.1023 -0.0244 -0.0244 0.1906 0.1906 0.3843 0.3843 0.5296 0.5296 0.6881 0.6881 0.7880 0.7880 0.9055 0.9055 0.9773 0.9773 1.2189 1.2189 1.2766 1.2766 1.6112 1.6112 2.0707 2.0707 2.1276 2.1276 2.2256 2.2256 2.5372 2.5372 3.0380 3.0380 3.1914 3.1914 3.2365 3.2365 3.3264 3.3264 3.4055 3.4055 3.4469 3.4469 4.0831 4.0831 4.1692 4.1692 4.2789 4.2789 4.4359 4.4359 8.9027 8.9027 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 0.9978 0.9978 0.5765 0.5765 0.0608 0.0608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7984-0.2693 ( 8828 PWs) bands (ev): -11.0777 -11.0777 -10.8335 -10.8335 -10.7827 -10.7827 -10.7409 -10.7409 -10.5835 -10.5835 -10.5405 -10.5405 -0.8110 -0.8110 -0.6151 -0.6151 -0.2979 -0.2979 0.0410 0.0410 0.1468 0.1468 0.3772 0.3772 0.5192 0.5192 0.7865 0.7865 0.9490 0.9490 0.9846 0.9846 1.1174 1.1174 1.2921 1.2921 1.5036 1.5036 1.5661 1.5661 1.9601 1.9601 2.1047 2.1047 2.2451 2.2451 2.3750 2.3750 3.1033 3.1033 3.1232 3.1232 3.2357 3.2357 3.3251 3.3251 3.4050 3.4050 3.4950 3.4950 4.0363 4.0363 4.2045 4.2045 4.3153 4.3153 4.4302 4.4302 8.9027 8.9027 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 0.9980 0.9980 0.5844 0.5844 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5487-0.1009 ( 8809 PWs) bands (ev): -11.0084 -11.0084 -10.9496 -10.9496 -10.7275 -10.7275 -10.6526 -10.6526 -10.6378 -10.6378 -10.5849 -10.5849 -0.8774 -0.8774 -0.6320 -0.6320 -0.4241 -0.4241 -0.0131 -0.0131 0.0423 0.0423 0.3531 0.3531 0.5388 0.5388 0.6961 0.6961 0.8946 0.8946 0.9784 0.9784 1.2652 1.2652 1.4001 1.4001 1.6786 1.6786 1.8713 1.8713 1.9965 1.9965 2.1303 2.1303 2.2998 2.2998 2.4159 2.4159 3.0496 3.0496 3.0777 3.0777 3.2315 3.2315 3.2907 3.2907 3.3750 3.3750 3.4712 3.4712 4.1217 4.1217 4.3084 4.3084 4.3635 4.3635 4.4381 4.4381 8.5778 8.5778 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 0.9998 0.9998 0.9276 0.9276 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5487 0.1684 ( 8826 PWs) bands (ev): -10.9934 -10.9934 -10.8626 -10.8626 -10.7994 -10.7994 -10.7429 -10.7429 -10.6013 -10.6013 -10.5674 -10.5674 -0.9138 -0.9138 -0.5346 -0.5346 -0.2235 -0.2235 -0.0763 -0.0763 -0.0201 -0.0201 0.3553 0.3553 0.5555 0.5555 0.6583 0.6583 0.9204 0.9204 1.0280 1.0280 1.2842 1.2842 1.4119 1.4119 1.5542 1.5542 1.8549 1.8549 1.9327 1.9327 2.0792 2.0792 2.2598 2.2598 2.3629 2.3629 3.0715 3.0715 3.1208 3.1208 3.2064 3.2064 3.2850 3.2850 3.3813 3.3813 3.4463 3.4463 4.1933 4.1933 4.2775 4.2775 4.3289 4.3289 4.4264 4.4264 8.5245 8.5245 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 0.9999 0.9999 0.8895 0.8895 0.0634 0.0634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5487 0.4377 ( 8817 PWs) bands (ev): -10.9976 -10.9976 -10.8853 -10.8853 -10.8297 -10.8297 -10.7047 -10.7047 -10.5880 -10.5880 -10.5603 -10.5603 -0.9649 -0.9649 -0.4914 -0.4914 -0.1335 -0.1335 -0.0523 -0.0523 0.1521 0.1521 0.3737 0.3737 0.6136 0.6136 0.7662 0.7662 0.8800 0.8800 1.0166 1.0166 1.1166 1.1166 1.3410 1.3410 1.5909 1.5909 1.6609 1.6609 1.7267 1.7267 2.0784 2.0784 2.1946 2.1946 2.4266 2.4266 2.9978 2.9978 3.1635 3.1635 3.2399 3.2399 3.3034 3.3034 3.3948 3.3948 3.4971 3.4971 4.0745 4.0745 4.2061 4.2061 4.3249 4.3249 4.4113 4.4113 8.6920 8.6920 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 0.9996 0.9996 0.7487 0.7487 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5487-0.6395 ( 8828 PWs) bands (ev): -11.0745 -11.0745 -10.8375 -10.8375 -10.7800 -10.7800 -10.7504 -10.7504 -10.5725 -10.5725 -10.5438 -10.5438 -0.8718 -0.8718 -0.6000 -0.6000 -0.1691 -0.1691 -0.0171 -0.0171 0.1160 0.1160 0.3736 0.3736 0.6062 0.6062 0.7180 0.7180 0.8695 0.8695 1.0092 1.0092 1.1608 1.1608 1.3266 1.3266 1.4544 1.4544 1.6074 1.6074 2.0099 2.0099 2.1221 2.1221 2.2117 2.2117 2.3111 2.3111 3.0805 3.0805 3.1554 3.1554 3.2368 3.2368 3.3187 3.3187 3.4014 3.4014 3.4475 3.4475 4.0964 4.0964 4.1939 4.1939 4.3139 4.3139 4.4308 4.4308 8.7645 8.7645 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 0.9987 0.9987 0.6476 0.6476 0.0582 0.0582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5487-0.3702 ( 8831 PWs) bands (ev): -11.0610 -11.0610 -10.9174 -10.9174 -10.7594 -10.7594 -10.6713 -10.6713 -10.5921 -10.5921 -10.5542 -10.5542 -1.0121 -1.0121 -0.5134 -0.5134 -0.3931 -0.3931 0.0553 0.0553 0.1617 0.1617 0.3619 0.3619 0.5256 0.5256 0.7638 0.7638 0.8476 0.8476 0.9765 0.9765 1.2013 1.2013 1.3723 1.3723 1.6616 1.6616 1.7560 1.7560 1.8460 1.8460 2.1594 2.1594 2.2480 2.2480 2.4507 2.4507 2.9856 2.9856 3.1284 3.1284 3.2403 3.2403 3.3017 3.3017 3.4181 3.4181 3.4903 3.4903 4.1072 4.1072 4.1836 4.1836 4.3517 4.3517 4.4144 4.4144 8.5213 8.5214 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 0.9996 0.9996 0.3507 0.3507 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4097 ev ! total energy = -301.48231179 Ry Harris-Foulkes estimate = -301.48231179 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -52.42033670 Ry hartree contribution = 60.23595209 Ry xc contribution = -112.95457981 Ry ewald contribution = -196.34215661 Ry smearing contrib. (-TS) = -0.00119075 Ry convergence has been achieved in 12 iterations Writing output data file FeBr3.save init_run : 7.82s CPU 8.56s WALL ( 1 calls) electrons : 257.08s CPU 271.09s WALL ( 1 calls) Called by init_run: wfcinit : 7.22s CPU 7.88s WALL ( 1 calls) potinit : 0.10s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 216.82s CPU 228.38s WALL ( 13 calls) sum_band : 38.13s CPU 40.39s WALL ( 13 calls) v_of_rho : 0.19s CPU 0.20s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.17s CPU 0.18s WALL ( 13 calls) newd : 1.86s CPU 1.86s WALL ( 13 calls) mix_rho : 0.13s CPU 0.14s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.51s WALL ( 1701 calls) cegterg : 208.00s CPU 219.53s WALL ( 819 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.73s WALL ( 819 calls) addusdens : 0.89s CPU 0.89s WALL ( 13 calls) Called by *egterg: h_psi : 161.01s CPU 173.28s WALL ( 2996 calls) s_psi : 7.63s CPU 7.67s WALL ( 2996 calls) g_psi : 0.38s CPU 0.36s WALL ( 2114 calls) cdiaghg : 25.21s CPU 24.71s WALL ( 2870 calls) cegterg:over : 7.09s CPU 6.52s WALL ( 2114 calls) cegterg:upda : 2.26s CPU 3.00s WALL ( 2114 calls) cegterg:last : 1.12s CPU 1.47s WALL ( 819 calls) Called by h_psi: h_psi:vloc : 150.42s CPU 161.56s WALL ( 2996 calls) h_psi:vnl : 10.34s CPU 11.37s WALL ( 2996 calls) add_vuspsi : 4.69s CPU 5.59s WALL ( 2996 calls) General routines calbec : 8.01s CPU 8.04s WALL ( 3815 calls) fft : 0.45s CPU 0.45s WALL ( 397 calls) ffts : 0.06s CPU 0.06s WALL ( 104 calls) fftw : 178.92s CPU 184.11s WALL ( 677988 calls) interpolate : 0.18s CPU 0.18s WALL ( 104 calls) Parallel routines fft_scatter : 151.04s CPU 92.21s WALL ( 678489 calls) PWSCF : 4m33.34s CPU 4m54.14s WALL This run was terminated on: 0:26:20 28Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=