Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:16:20 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 32 9 1306 961 147 Max 40 33 10 1309 983 150 Sum 2835 2337 671 94101 69851 10689 bravais-lattice index = 14 lattice parameter (alat) = 13.5160 a.u. unit-cell volume = 1464.8256 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.515988 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.600032 celldm(5)= 0.600032 celldm(6)= 0.600032 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.600032 0.799976 0.000000 ) a(3) = ( 0.600032 0.300001 0.741593 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.750063 -0.505685 ) b(2) = ( 0.000000 1.250038 -0.505685 ) b(3) = ( 0.000000 0.000000 1.348448 ) PseudoPot. # 1 for Fe read from file: /users/gautes/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: /users/gautes/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 and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E 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 0.2696896), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5393793), wk = 0.0160000 k( 4) = ( 0.0000000 0.2500076 -0.1011370), wk = 0.0160000 k( 5) = ( 0.0000000 0.2500076 0.1685526), wk = 0.0160000 k( 6) = ( 0.0000000 0.2500076 0.4382422), wk = 0.0160000 k( 7) = ( 0.0000000 0.2500076 -0.6405163), wk = 0.0160000 k( 8) = ( 0.0000000 0.2500076 -0.3708267), wk = 0.0160000 k( 9) = ( 0.0000000 0.5000152 -0.2022741), wk = 0.0160000 k( 10) = ( 0.0000000 0.5000152 0.0674156), wk = 0.0160000 k( 11) = ( 0.0000000 0.5000152 0.3371052), wk = 0.0160000 k( 12) = ( 0.0000000 0.5000152 -0.7416534), wk = 0.0160000 k( 13) = ( 0.0000000 0.5000152 -0.4719637), wk = 0.0160000 k( 14) = ( 0.2000000 -0.1500127 -0.1011370), wk = 0.0160000 k( 15) = ( 0.2000000 -0.1500127 0.1685526), wk = 0.0160000 k( 16) = ( 0.2000000 -0.1500127 0.4382422), wk = 0.0160000 k( 17) = ( 0.2000000 -0.1500127 -0.6405163), wk = 0.0160000 k( 18) = ( 0.2000000 -0.1500127 -0.3708267), wk = 0.0160000 k( 19) = ( 0.2000000 0.0999949 -0.2022741), wk = 0.0160000 k( 20) = ( 0.2000000 0.0999949 0.0674156), wk = 0.0160000 k( 21) = ( 0.2000000 0.0999949 0.3371052), wk = 0.0160000 k( 22) = ( 0.2000000 0.0999949 -0.7416534), wk = 0.0160000 k( 23) = ( 0.2000000 0.0999949 -0.4719637), wk = 0.0160000 k( 24) = ( 0.2000000 0.3500025 -0.3034111), wk = 0.0160000 k( 25) = ( 0.2000000 0.3500025 -0.0337215), wk = 0.0160000 k( 26) = ( 0.2000000 0.3500025 0.2359682), wk = 0.0160000 k( 27) = ( 0.2000000 0.3500025 -0.8427904), wk = 0.0160000 k( 28) = ( 0.2000000 0.3500025 -0.5731007), wk = 0.0160000 k( 29) = ( 0.2000000 -0.6500279 0.1011370), wk = 0.0160000 k( 30) = ( 0.2000000 -0.6500279 0.3708267), wk = 0.0160000 k( 31) = ( 0.2000000 -0.6500279 0.6405163), wk = 0.0160000 k( 32) = ( 0.2000000 -0.6500279 -0.4382422), wk = 0.0160000 k( 33) = ( 0.2000000 -0.6500279 -0.1685526), wk = 0.0160000 k( 34) = ( 0.2000000 -0.4000203 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.4000203 0.2696896), wk = 0.0160000 k( 36) = ( 0.2000000 -0.4000203 0.5393793), wk = 0.0160000 k( 37) = ( 0.2000000 -0.4000203 -0.5393793), wk = 0.0160000 k( 38) = ( 0.2000000 -0.4000203 -0.2696896), wk = 0.0160000 k( 39) = ( 0.4000000 -0.3000254 -0.2022741), wk = 0.0160000 k( 40) = ( 0.4000000 -0.3000254 0.0674156), wk = 0.0160000 k( 41) = ( 0.4000000 -0.3000254 0.3371052), wk = 0.0160000 k( 42) = ( 0.4000000 -0.3000254 -0.7416534), wk = 0.0160000 k( 43) = ( 0.4000000 -0.3000254 -0.4719637), wk = 0.0160000 k( 44) = ( 0.4000000 -0.0500177 -0.3034111), wk = 0.0160000 k( 45) = ( 0.4000000 -0.0500177 -0.0337215), wk = 0.0160000 k( 46) = ( 0.4000000 -0.0500177 0.2359682), wk = 0.0160000 k( 47) = ( 0.4000000 -0.0500177 -0.8427904), wk = 0.0160000 k( 48) = ( 0.4000000 -0.0500177 -0.5731007), wk = 0.0160000 k( 49) = ( 0.4000000 0.1999899 -0.4045481), wk = 0.0160000 k( 50) = ( 0.4000000 0.1999899 -0.1348585), wk = 0.0160000 k( 51) = ( 0.4000000 0.1999899 0.1348311), wk = 0.0160000 k( 52) = ( 0.4000000 0.1999899 -0.9439274), wk = 0.0160000 k( 53) = ( 0.4000000 0.1999899 -0.6742378), wk = 0.0160000 k( 54) = ( 0.4000000 -0.8000406 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.8000406 0.2696896), wk = 0.0160000 k( 56) = ( 0.4000000 -0.8000406 0.5393793), wk = 0.0160000 k( 57) = ( 0.4000000 -0.8000406 -0.5393793), wk = 0.0160000 k( 58) = ( 0.4000000 -0.8000406 -0.2696896), wk = 0.0160000 k( 59) = ( 0.4000000 -0.5500330 -0.1011370), wk = 0.0160000 k( 60) = ( 0.4000000 -0.5500330 0.1685526), wk = 0.0160000 k( 61) = ( 0.4000000 -0.5500330 0.4382422), wk = 0.0160000 k( 62) = ( 0.4000000 -0.5500330 -0.6405163), wk = 0.0160000 k( 63) = ( 0.4000000 -0.5500330 -0.3708267), 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: 94101 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 69851 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 242, 70) NL pseudopotentials 0.28 Mb ( 121, 152) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1307) G-vector shells 0.01 Mb ( 1143) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 242, 280) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.32 Mb ( 152, 2, 70) Arrays for rho mixing 0.63 Mb ( 5184, 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 9.3 secs per-process dynamical memory: 48.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 5.0 total cpu time spent up to now is 51.4 secs total energy = -301.55015432 Ry Harris-Foulkes estimate = -301.59151868 Ry estimated scf accuracy < 0.12913877 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 2.3 total cpu time spent up to now is 71.5 secs total energy = -301.36827028 Ry Harris-Foulkes estimate = -301.67162906 Ry estimated scf accuracy < 1.70071009 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 2.4 total cpu time spent up to now is 88.4 secs total energy = -301.55767780 Ry Harris-Foulkes estimate = -301.61063679 Ry estimated scf accuracy < 0.37348931 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 1.9 total cpu time spent up to now is 104.2 secs total energy = -301.57569524 Ry Harris-Foulkes estimate = -301.57961247 Ry estimated scf accuracy < 0.02455969 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-05, avg # of iterations = 1.7 total cpu time spent up to now is 119.4 secs total energy = -301.57710050 Ry Harris-Foulkes estimate = -301.57755320 Ry estimated scf accuracy < 0.00359854 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-06, avg # of iterations = 6.1 total cpu time spent up to now is 140.7 secs total energy = -301.57730082 Ry Harris-Foulkes estimate = -301.57742338 Ry estimated scf accuracy < 0.00116162 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 2.4 total cpu time spent up to now is 156.2 secs total energy = -301.57733626 Ry Harris-Foulkes estimate = -301.57736463 Ry estimated scf accuracy < 0.00015954 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-07, avg # of iterations = 2.1 total cpu time spent up to now is 172.7 secs total energy = -301.57735898 Ry Harris-Foulkes estimate = -301.57736145 Ry estimated scf accuracy < 0.00001640 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 2.1 total cpu time spent up to now is 188.1 secs total energy = -301.57736053 Ry Harris-Foulkes estimate = -301.57736062 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 4.0 total cpu time spent up to now is 214.7 secs total energy = -301.57736070 Ry Harris-Foulkes estimate = -301.57736072 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 1.0 total cpu time spent up to now is 229.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8787 PWs) bands (ev): -11.5713 -11.5713 -10.7986 -10.7986 -10.6602 -10.6602 -10.6583 -10.6583 -10.5859 -10.5859 -10.5854 -10.5854 -1.1876 -1.1876 -1.1161 -1.1161 -0.3996 -0.3996 -0.2631 -0.2631 -0.2125 -0.2125 0.0085 0.0085 0.0103 0.0103 0.6789 0.6789 0.7760 0.7760 0.8903 0.8903 1.0481 1.0481 1.0790 1.0790 1.4124 1.4124 2.2747 2.2747 2.3217 2.3217 2.3330 2.3330 2.8451 2.8451 2.9088 2.9088 3.2180 3.2180 3.3083 3.3083 3.3377 3.3377 3.4176 3.4176 3.5175 3.5175 3.5621 3.5621 4.6649 4.6649 4.6966 4.6966 4.8010 4.8010 4.8949 4.8949 8.2768 8.2768 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 0.9995 0.9995 0.9862 0.9862 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 0.2697 ( 8765 PWs) bands (ev): -11.4933 -11.4933 -10.7756 -10.7756 -10.7470 -10.7470 -10.6797 -10.6797 -10.6034 -10.6034 -10.5893 -10.5893 -1.1879 -1.1879 -1.0783 -1.0783 -0.4365 -0.4365 -0.3180 -0.3180 -0.1923 -0.1923 0.0388 0.0388 0.3914 0.3914 0.6253 0.6253 0.7240 0.7240 0.9951 0.9951 1.1485 1.1485 1.2893 1.2893 1.5248 1.5248 1.9133 1.9133 2.1024 2.1024 2.2602 2.2602 2.5586 2.5586 2.7830 2.7830 3.2181 3.2181 3.3379 3.3379 3.3854 3.3854 3.4573 3.4573 3.5323 3.5323 3.6185 3.6185 4.6019 4.6019 4.6822 4.6822 4.7706 4.7706 4.8451 4.8451 8.8856 8.8856 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 0.9984 0.9984 0.5320 0.5320 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 0.5394 ( 8727 PWs) bands (ev): -11.2940 -11.2940 -10.9655 -10.9655 -10.7149 -10.7149 -10.7016 -10.7016 -10.6369 -10.6369 -10.6223 -10.6223 -1.2409 -1.2409 -0.8178 -0.8178 -0.5867 -0.5867 -0.1810 -0.1810 -0.0619 -0.0619 0.3362 0.3362 0.4116 0.4116 0.6244 0.6244 0.7530 0.7530 0.8900 0.8900 1.0477 1.0477 1.4103 1.4103 1.6028 1.6028 1.7951 1.7951 1.9498 1.9498 2.1738 2.1738 2.3733 2.3733 2.5888 2.5888 3.1538 3.1538 3.2788 3.2788 3.4223 3.4223 3.5102 3.5102 3.5358 3.5358 3.7213 3.7213 4.5615 4.5615 4.6741 4.6741 4.7294 4.7294 4.7817 4.7817 9.1890 9.1890 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 0.9980 0.9980 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.1011 ( 8765 PWs) bands (ev): -11.4933 -11.4933 -10.7756 -10.7756 -10.7470 -10.7470 -10.6798 -10.6798 -10.6035 -10.6035 -10.5892 -10.5892 -1.1879 -1.1879 -1.0783 -1.0783 -0.4365 -0.4365 -0.3180 -0.3180 -0.1923 -0.1923 0.0388 0.0388 0.3914 0.3914 0.6253 0.6253 0.7240 0.7240 0.9951 0.9951 1.1485 1.1485 1.2893 1.2893 1.5248 1.5248 1.9133 1.9133 2.1025 2.1025 2.2602 2.2602 2.5586 2.5586 2.7831 2.7831 3.2181 3.2181 3.3379 3.3379 3.3854 3.3854 3.4573 3.4573 3.5323 3.5323 3.6185 3.6185 4.6019 4.6019 4.6822 4.6822 4.7706 4.7706 4.8451 4.8451 8.8856 8.8856 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 0.9984 0.9984 0.5321 0.5321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1686 ( 8747 PWs) bands (ev): -11.4781 -11.4781 -10.7936 -10.7936 -10.7232 -10.7232 -10.7059 -10.7059 -10.6165 -10.6165 -10.5769 -10.5769 -1.1827 -1.1827 -1.0241 -1.0241 -0.4184 -0.4184 -0.3089 -0.3089 -0.1784 -0.1784 0.0817 0.0817 0.3931 0.3931 0.6263 0.6263 0.7294 0.7294 1.0227 1.0227 1.0891 1.0891 1.2455 1.2455 1.5354 1.5354 1.8776 1.8776 2.0678 2.0678 2.2552 2.2552 2.5138 2.5138 2.6948 2.6948 3.2148 3.2148 3.3476 3.3476 3.4097 3.4097 3.4757 3.4757 3.5657 3.5657 3.5909 3.5909 4.5935 4.5935 4.6763 4.6763 4.7514 4.7514 4.8343 4.8343 9.0148 9.0148 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 0.9821 0.9821 0.8960 0.8960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4382 ( 8756 PWs) bands (ev): -11.3269 -11.3269 -10.8668 -10.8668 -10.7699 -10.7699 -10.7362 -10.7362 -10.6543 -10.6543 -10.5804 -10.5804 -1.1123 -1.1123 -0.8667 -0.8667 -0.4937 -0.4937 -0.3541 -0.3541 -0.0821 -0.0821 0.3683 0.3683 0.4568 0.4568 0.6036 0.6036 0.7925 0.7925 0.9302 0.9302 1.0540 1.0540 1.2956 1.2956 1.6208 1.6208 1.7104 1.7104 1.9863 1.9863 2.0966 2.0966 2.3530 2.3530 2.5397 2.5397 3.2531 3.2531 3.2758 3.2758 3.4149 3.4149 3.5118 3.5118 3.6045 3.6045 3.6778 3.6778 4.5492 4.5492 4.6350 4.6350 4.7226 4.7226 4.7916 4.7916 9.4783 9.4783 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 0.7598 0.7598 0.0143 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.6405 ( 8713 PWs) bands (ev): -11.1739 -11.1739 -11.0253 -11.0253 -10.7795 -10.7795 -10.6934 -10.6934 -10.6713 -10.6713 -10.6107 -10.6107 -1.0611 -1.0611 -0.8073 -0.8073 -0.5285 -0.5285 -0.1685 -0.1685 -0.0779 -0.0779 0.2170 0.2170 0.3822 0.3822 0.5277 0.5277 0.6807 0.6807 0.9009 0.9009 1.2215 1.2215 1.4603 1.4603 1.6434 1.6434 1.7874 1.7874 1.9619 1.9619 2.1250 2.1250 2.2893 2.2893 2.4047 2.4047 3.2310 3.2310 3.3304 3.3304 3.3661 3.3661 3.5063 3.5063 3.5879 3.5879 3.6890 3.6890 4.5236 4.5236 4.7045 4.7045 4.7486 4.7486 4.8178 4.8178 9.2154 9.2154 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 0.9150 0.9150 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.3708 ( 8716 PWs) bands (ev): -11.3652 -11.3652 -10.8497 -10.8497 -10.7516 -10.7516 -10.7120 -10.7120 -10.6357 -10.6357 -10.6109 -10.6109 -1.1494 -1.1494 -0.9751 -0.9751 -0.4755 -0.4755 -0.3609 -0.3609 -0.1794 -0.1794 0.3054 0.3054 0.4524 0.4524 0.6236 0.6236 0.8667 0.8667 0.9822 0.9822 1.1138 1.1138 1.3286 1.3286 1.5954 1.5954 1.7900 1.7900 1.9894 1.9894 2.1595 2.1595 2.3548 2.3548 2.5891 2.5891 3.2595 3.2595 3.3001 3.3001 3.4229 3.4229 3.4867 3.4867 3.5671 3.5671 3.6297 3.6297 4.5854 4.5854 4.6631 4.6631 4.7251 4.7251 4.8552 4.8552 9.3557 9.3557 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 0.9802 0.9802 0.3329 0.3329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5000-0.2023 ( 8727 PWs) bands (ev): -11.2940 -11.2940 -10.9655 -10.9655 -10.7149 -10.7149 -10.7016 -10.7016 -10.6369 -10.6369 -10.6223 -10.6223 -1.2409 -1.2409 -0.8178 -0.8178 -0.5867 -0.5867 -0.1810 -0.1810 -0.0619 -0.0619 0.3362 0.3362 0.4117 0.4117 0.6244 0.6244 0.7529 0.7529 0.8900 0.8900 1.0477 1.0477 1.4103 1.4103 1.6028 1.6028 1.7951 1.7951 1.9499 1.9499 2.1738 2.1738 2.3733 2.3733 2.5888 2.5888 3.1538 3.1538 3.2787 3.2787 3.4223 3.4223 3.5102 3.5102 3.5358 3.5358 3.7213 3.7213 4.5615 4.5615 4.6741 4.6741 4.7294 4.7294 4.7817 4.7817 9.1890 9.1890 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 0.9980 0.9980 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5000 0.0674 ( 8756 PWs) bands (ev): -11.3249 -11.3249 -10.8735 -10.8735 -10.7697 -10.7697 -10.7395 -10.7395 -10.6479 -10.6479 -10.5787 -10.5787 -1.1654 -1.1654 -0.8618 -0.8618 -0.4614 -0.4614 -0.2062 -0.2062 -0.1347 -0.1347 0.2315 0.2315 0.4161 0.4161 0.5909 0.5909 0.8375 0.8375 0.9132 0.9132 1.1483 1.1483 1.4348 1.4348 1.5404 1.5404 1.7880 1.7880 1.9557 1.9557 2.1371 2.1371 2.2509 2.2509 2.4206 2.4206 3.2661 3.2661 3.3704 3.3704 3.4014 3.4014 3.4834 3.4834 3.5662 3.5662 3.6384 3.6384 4.5440 4.5440 4.6756 4.6756 4.7271 4.7271 4.8335 4.8335 9.3975 9.3975 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 0.9815 0.9815 0.2078 0.2078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5000 0.3371 ( 8742 PWs) bands (ev): -11.2443 -11.2443 -10.9106 -10.9106 -10.7733 -10.7733 -10.7655 -10.7655 -10.6851 -10.6851 -10.5728 -10.5728 -1.1667 -1.1667 -0.7501 -0.7501 -0.3331 -0.3331 -0.2228 -0.2228 -0.1169 -0.1169 0.2831 0.2831 0.5307 0.5307 0.6955 0.6955 0.8445 0.8445 0.9157 0.9157 1.1063 1.1063 1.1685 1.1685 1.4737 1.4737 1.6903 1.6903 1.7502 1.7502 2.0983 2.0983 2.2848 2.2848 2.5476 2.5476 3.1637 3.1637 3.3197 3.3197 3.4275 3.4275 3.5361 3.5361 3.5568 3.5568 3.6890 3.6890 4.5320 4.5320 4.6238 4.6238 4.7448 4.7448 4.7638 4.7638 9.4092 9.4092 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 0.9979 0.9979 0.9906 0.9906 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5000-0.7417 ( 8754 PWs) bands (ev): -11.1143 -11.1143 -11.0155 -11.0155 -10.8284 -10.8284 -10.7382 -10.7382 -10.6918 -10.6918 -10.5759 -10.5759 -1.0103 -1.0103 -0.7599 -0.7599 -0.3327 -0.3327 -0.2177 -0.2177 -0.1239 -0.1239 0.1628 0.1628 0.4574 0.4574 0.5636 0.5636 0.7017 0.7017 0.9473 0.9473 1.1975 1.1975 1.3617 1.3617 1.5636 1.5636 1.7009 1.7009 1.8899 1.8899 2.0950 2.0950 2.2551 2.2551 2.3435 2.3435 3.2507 3.2507 3.3187 3.3187 3.4280 3.4280 3.4985 3.4985 3.5758 3.5758 3.6805 3.6805 4.4940 4.4940 4.6683 4.6683 4.7483 4.7483 4.8349 4.8349 9.3937 9.3937 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 0.9633 0.9633 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5000-0.4720 ( 8713 PWs) bands (ev): -11.1723 -11.1723 -11.0257 -11.0257 -10.7841 -10.7841 -10.7004 -10.7004 -10.6624 -10.6624 -10.6089 -10.6089 -1.1215 -1.1215 -0.7399 -0.7399 -0.4657 -0.4657 -0.2742 -0.2742 -0.0202 -0.0202 0.1853 0.1853 0.3787 0.3787 0.5551 0.5551 0.6859 0.6859 0.8693 0.8693 1.2470 1.2470 1.4489 1.4489 1.6317 1.6317 1.8166 1.8166 1.9799 1.9799 2.1436 2.1436 2.2516 2.2516 2.3664 2.3664 3.2284 3.2284 3.3091 3.3091 3.4436 3.4436 3.5095 3.5095 3.5722 3.5722 3.6591 3.6591 4.5640 4.5640 4.6688 4.6688 4.7324 4.7324 4.8342 4.8342 9.1208 9.1208 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 0.9716 0.9716 0.0541 0.0541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1500-0.1011 ( 8765 PWs) bands (ev): -11.4933 -11.4933 -10.7756 -10.7756 -10.7469 -10.7469 -10.6798 -10.6798 -10.6035 -10.6035 -10.5892 -10.5892 -1.1879 -1.1879 -1.0783 -1.0783 -0.4365 -0.4365 -0.3180 -0.3180 -0.1923 -0.1923 0.0388 0.0388 0.3914 0.3914 0.6253 0.6253 0.7240 0.7240 0.9950 0.9950 1.1485 1.1485 1.2893 1.2893 1.5248 1.5248 1.9133 1.9133 2.1024 2.1024 2.2602 2.2602 2.5586 2.5586 2.7830 2.7830 3.2181 3.2181 3.3379 3.3379 3.3854 3.3854 3.4572 3.4572 3.5323 3.5323 3.6185 3.6185 4.6019 4.6019 4.6822 4.6822 4.7706 4.7706 4.8451 4.8451 8.8856 8.8856 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 0.9984 0.9984 0.5319 0.5319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1500 0.1686 ( 8747 PWs) bands (ev): -11.4781 -11.4781 -10.7936 -10.7936 -10.7232 -10.7232 -10.7058 -10.7058 -10.6165 -10.6165 -10.5768 -10.5768 -1.1827 -1.1827 -1.0241 -1.0241 -0.4184 -0.4184 -0.3088 -0.3088 -0.1784 -0.1784 0.0817 0.0817 0.3931 0.3931 0.6263 0.6263 0.7294 0.7294 1.0227 1.0227 1.0891 1.0891 1.2455 1.2455 1.5354 1.5354 1.8776 1.8776 2.0678 2.0678 2.2552 2.2552 2.5138 2.5138 2.6948 2.6948 3.2148 3.2148 3.3476 3.3476 3.4097 3.4097 3.4757 3.4757 3.5657 3.5657 3.5909 3.5909 4.5935 4.5935 4.6763 4.6763 4.7514 4.7514 4.8343 4.8343 9.0148 9.0148 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 0.9821 0.9821 0.8960 0.8960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1500 0.4382 ( 8756 PWs) bands (ev): -11.3249 -11.3249 -10.8736 -10.8736 -10.7697 -10.7697 -10.7395 -10.7395 -10.6480 -10.6480 -10.5786 -10.5786 -1.1654 -1.1654 -0.8618 -0.8618 -0.4613 -0.4613 -0.2062 -0.2062 -0.1347 -0.1347 0.2315 0.2315 0.4161 0.4161 0.5909 0.5909 0.8375 0.8375 0.9133 0.9133 1.1483 1.1483 1.4348 1.4348 1.5404 1.5404 1.7880 1.7880 1.9557 1.9557 2.1371 2.1371 2.2509 2.2509 2.4206 2.4206 3.2661 3.2661 3.3704 3.3704 3.4014 3.4014 3.4834 3.4834 3.5662 3.5662 3.6384 3.6384 4.5440 4.5440 4.6756 4.6756 4.7271 4.7271 4.8335 4.8335 9.3975 9.3975 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 0.9815 0.9815 0.2080 0.2080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1500-0.6405 ( 8713 PWs) bands (ev): -11.1724 -11.1724 -11.0257 -11.0257 -10.7840 -10.7840 -10.7004 -10.7004 -10.6625 -10.6625 -10.6089 -10.6089 -1.1215 -1.1215 -0.7399 -0.7399 -0.4657 -0.4657 -0.2742 -0.2742 -0.0202 -0.0202 0.1853 0.1853 0.3787 0.3787 0.5551 0.5551 0.6859 0.6859 0.8693 0.8693 1.2470 1.2470 1.4488 1.4488 1.6317 1.6317 1.8166 1.8166 1.9799 1.9799 2.1435 2.1435 2.2516 2.2516 2.3664 2.3664 3.2283 3.2283 3.3091 3.3091 3.4437 3.4437 3.5095 3.5095 3.5721 3.5721 3.6591 3.6591 4.5640 4.5640 4.6688 4.6688 4.7324 4.7324 4.8342 4.8342 9.1208 9.1208 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 0.9716 0.9716 0.0541 0.0541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1500-0.3708 ( 8716 PWs) bands (ev): -11.3653 -11.3653 -10.8496 -10.8496 -10.7516 -10.7516 -10.7121 -10.7121 -10.6356 -10.6356 -10.6110 -10.6110 -1.1494 -1.1494 -0.9751 -0.9751 -0.4756 -0.4756 -0.3609 -0.3609 -0.1794 -0.1794 0.3054 0.3054 0.4524 0.4524 0.6237 0.6237 0.8667 0.8667 0.9822 0.9822 1.1138 1.1138 1.3287 1.3287 1.5954 1.5954 1.7899 1.7899 1.9895 1.9895 2.1594 2.1594 2.3548 2.3548 2.5891 2.5891 3.2596 3.2596 3.3001 3.3001 3.4229 3.4229 3.4866 3.4866 3.5671 3.5671 3.6297 3.6297 4.5853 4.5853 4.6631 4.6631 4.7251 4.7251 4.8552 4.8552 9.3557 9.3557 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 0.9802 0.9802 0.3328 0.3328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000-0.2023 ( 8747 PWs) bands (ev): -11.4781 -11.4781 -10.7936 -10.7936 -10.7232 -10.7232 -10.7058 -10.7058 -10.6166 -10.6166 -10.5768 -10.5768 -1.1827 -1.1827 -1.0241 -1.0241 -0.4184 -0.4184 -0.3089 -0.3089 -0.1784 -0.1784 0.0817 0.0817 0.3931 0.3931 0.6263 0.6263 0.7294 0.7294 1.0227 1.0227 1.0891 1.0891 1.2455 1.2455 1.5354 1.5354 1.8777 1.8777 2.0678 2.0678 2.2552 2.2552 2.5138 2.5138 2.6948 2.6948 3.2148 3.2148 3.3476 3.3476 3.4097 3.4097 3.4757 3.4757 3.5657 3.5657 3.5909 3.5909 4.5936 4.5936 4.6763 4.6763 4.7514 4.7514 4.8343 4.8343 9.0148 9.0148 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 0.9821 0.9821 0.8960 0.8960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000 0.0674 ( 8765 PWs) bands (ev): -11.5252 -11.5252 -10.8599 -10.8599 -10.6664 -10.6664 -10.6646 -10.6646 -10.5801 -10.5801 -10.5796 -10.5796 -1.1568 -1.1568 -0.9750 -0.9750 -0.3958 -0.3958 -0.2486 -0.2486 -0.1244 -0.1244 0.0632 0.0632 0.1150 0.1150 0.6365 0.6365 0.7290 0.7290 0.8277 0.8277 1.0359 1.0359 1.0735 1.0735 1.4781 1.4781 2.0882 2.0882 2.2118 2.2118 2.2731 2.2731 2.6284 2.6284 2.8185 2.8185 3.2173 3.2173 3.3246 3.3246 3.3248 3.3248 3.4662 3.4662 3.5334 3.5334 3.5828 3.5828 4.5996 4.5996 4.6083 4.6083 4.8390 4.8390 4.9220 4.9220 8.7375 8.7376 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 0.9983 0.9983 0.9398 0.9398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000 0.3371 ( 8759 PWs) bands (ev): -11.4240 -11.4240 -10.8633 -10.8633 -10.7730 -10.7730 -10.6825 -10.6825 -10.6003 -10.6003 -10.5652 -10.5652 -1.2001 -1.2001 -0.8047 -0.8047 -0.4347 -0.4347 -0.2310 -0.2310 -0.0884 -0.0884 0.1452 0.1452 0.4085 0.4085 0.5381 0.5381 0.6222 0.6222 0.9373 0.9373 1.1200 1.1200 1.3066 1.3066 1.5596 1.5596 1.7872 1.7872 2.0291 2.0291 2.1474 2.1474 2.3538 2.3538 2.5908 2.5908 3.2210 3.2210 3.3484 3.3484 3.3846 3.3846 3.4944 3.4944 3.5796 3.5796 3.6568 3.6568 4.5416 4.5416 4.6376 4.6376 4.7152 4.7152 4.8499 4.8499 9.3923 9.3923 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 0.9517 0.9517 0.0635 0.0635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000-0.7417 ( 8738 PWs) bands (ev): -11.2278 -11.2278 -10.9839 -10.9839 -10.7994 -10.7994 -10.7279 -10.7279 -10.6125 -10.6125 -10.5954 -10.5954 -1.2203 -1.2203 -0.6697 -0.6697 -0.5095 -0.5095 -0.0774 -0.0774 0.0010 0.0010 0.1795 0.1795 0.3493 0.3493 0.5863 0.5863 0.7513 0.7513 0.8717 0.8717 1.1389 1.1389 1.4228 1.4228 1.5611 1.5611 1.7885 1.7885 1.8379 1.8379 2.0852 2.0852 2.2773 2.2773 2.5090 2.5090 3.1575 3.1575 3.3123 3.3123 3.3696 3.3696 3.5110 3.5110 3.6149 3.6149 3.7325 3.7325 4.5603 4.5603 4.6104 4.6104 4.7155 4.7155 4.7700 4.7700 9.1159 9.1159 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 0.5965 0.5965 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000-0.4720 ( 8738 PWs) bands (ev): -11.3027 -11.3027 -10.9089 -10.9089 -10.7421 -10.7421 -10.7194 -10.7194 -10.6664 -10.6664 -10.5987 -10.5987 -1.2138 -1.2138 -0.8490 -0.8490 -0.4541 -0.4541 -0.3058 -0.3058 -0.1139 -0.1139 0.3255 0.3255 0.4897 0.4897 0.7149 0.7149 0.7973 0.7973 0.9550 0.9550 1.1076 1.1076 1.3102 1.3102 1.4552 1.4552 1.7598 1.7598 1.9096 1.9096 2.1229 2.1229 2.3952 2.3952 2.6004 2.6004 3.1543 3.1543 3.3249 3.3249 3.3690 3.3690 3.5221 3.5221 3.5652 3.5652 3.6917 3.6917 4.5943 4.5943 4.6560 4.6560 4.7110 4.7110 4.7926 4.7926 9.1566 9.1566 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 0.9993 0.9993 0.9827 0.9827 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3500-0.3034 ( 8756 PWs) bands (ev): -11.3269 -11.3269 -10.8668 -10.8668 -10.7699 -10.7699 -10.7361 -10.7361 -10.6544 -10.6544 -10.5803 -10.5803 -1.1123 -1.1123 -0.8667 -0.8667 -0.4937 -0.4937 -0.3540 -0.3540 -0.0821 -0.0821 0.3682 0.3682 0.4567 0.4567 0.6036 0.6036 0.7925 0.7925 0.9302 0.9302 1.0540 1.0540 1.2956 1.2956 1.6208 1.6208 1.7104 1.7104 1.9864 1.9864 2.0966 2.0966 2.3530 2.3530 2.5397 2.5397 3.2531 3.2531 3.2758 3.2758 3.4149 3.4149 3.5118 3.5118 3.6045 3.6045 3.6778 3.6778 4.5492 4.5492 4.6350 4.6350 4.7226 4.7226 4.7916 4.7916 9.4783 9.4783 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 0.7599 0.7599 0.0143 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3500-0.0337 ( 8759 PWs) bands (ev): -11.4240 -11.4240 -10.8633 -10.8633 -10.7730 -10.7730 -10.6825 -10.6825 -10.6003 -10.6003 -10.5652 -10.5652 -1.2001 -1.2001 -0.8046 -0.8046 -0.4347 -0.4347 -0.2310 -0.2310 -0.0884 -0.0884 0.1451 0.1451 0.4085 0.4085 0.5381 0.5381 0.6222 0.6222 0.9373 0.9373 1.1200 1.1200 1.3067 1.3067 1.5596 1.5596 1.7873 1.7873 2.0291 2.0291 2.1474 2.1474 2.3538 2.3538 2.5908 2.5908 3.2210 3.2210 3.3484 3.3484 3.3846 3.3846 3.4944 3.4944 3.5796 3.5796 3.6568 3.6568 4.5417 4.5417 4.6376 4.6376 4.7152 4.7152 4.8499 4.8499 9.3923 9.3923 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 0.9518 0.9518 0.0636 0.0636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3500 0.2360 ( 8758 PWs) bands (ev): -11.3901 -11.3901 -10.9043 -10.9043 -10.7420 -10.7420 -10.7189 -10.7189 -10.5980 -10.5980 -10.5640 -10.5640 -1.1990 -1.1990 -0.6870 -0.6870 -0.3694 -0.3694 -0.1792 -0.1792 -0.1131 -0.1131 0.1776 0.1776 0.3937 0.3937 0.5521 0.5521 0.6635 0.6635 0.9938 0.9938 1.0717 1.0717 1.1991 1.1991 1.4484 1.4484 1.7406 1.7406 1.9832 1.9832 2.1605 2.1605 2.2598 2.2598 2.5412 2.5412 3.2190 3.2190 3.3569 3.3569 3.4103 3.4103 3.5205 3.5205 3.5898 3.5898 3.6329 3.6329 4.5328 4.5328 4.5916 4.5916 4.7109 4.7109 4.8434 4.8434 9.3622 9.3623 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 0.9993 0.9993 0.9036 0.9036 0.2817 0.2817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3500-0.8428 ( 8741 PWs) bands (ev): -11.2432 -11.2432 -10.8857 -10.8857 -10.8652 -10.8652 -10.7726 -10.7726 -10.6114 -10.6114 -10.5713 -10.5713 -1.1088 -1.1088 -0.6671 -0.6671 -0.4316 -0.4316 -0.1583 -0.1583 -0.0275 -0.0275 0.2267 0.2267 0.3244 0.3244 0.5764 0.5764 0.8211 0.8211 0.9265 0.9265 1.1608 1.1608 1.2735 1.2735 1.5008 1.5008 1.6355 1.6355 1.9753 1.9753 2.0669 2.0669 2.2321 2.2321 2.3272 2.3272 3.2569 3.2569 3.3031 3.3031 3.4173 3.4173 3.5087 3.5087 3.6299 3.6299 3.7052 3.7052 4.4929 4.4929 4.6048 4.6048 4.6841 4.6841 4.8257 4.8257 9.4093 9.4093 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 0.3286 0.3286 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 0.3500-0.5731 ( 8738 PWs) bands (ev): -11.1500 -11.1500 -10.9962 -10.9962 -10.8083 -10.8083 -10.7660 -10.7660 -10.6409 -10.6409 -10.5989 -10.5989 -0.9945 -0.9945 -0.8053 -0.8053 -0.4276 -0.4276 -0.2627 -0.2627 -0.0549 -0.0549 0.2310 0.2310 0.3416 0.3416 0.6179 0.6179 0.7120 0.7120 0.9906 0.9906 1.1200 1.1200 1.3235 1.3235 1.6324 1.6324 1.7831 1.7831 1.9326 1.9326 2.0635 2.0635 2.3031 2.3031 2.3613 2.3613 3.2379 3.2379 3.3135 3.3135 3.3961 3.3961 3.4905 3.4905 3.6059 3.6059 3.6905 3.6905 4.5370 4.5370 4.6220 4.6220 4.7549 4.7549 4.8433 4.8433 9.3204 9.5383 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 0.7404 0.7404 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6500 0.1011 ( 8713 PWs) bands (ev): -11.1739 -11.1739 -11.0253 -11.0253 -10.7795 -10.7795 -10.6934 -10.6934 -10.6714 -10.6714 -10.6107 -10.6107 -1.0611 -1.0611 -0.8072 -0.8072 -0.5285 -0.5285 -0.1685 -0.1685 -0.0779 -0.0779 0.2170 0.2170 0.3822 0.3822 0.5277 0.5277 0.6807 0.6807 0.9008 0.9008 1.2215 1.2215 1.4603 1.4603 1.6434 1.6434 1.7874 1.7874 1.9619 1.9619 2.1251 2.1251 2.2892 2.2892 2.4047 2.4047 3.2310 3.2310 3.3304 3.3304 3.3661 3.3661 3.5063 3.5063 3.5879 3.5879 3.6890 3.6890 4.5236 4.5236 4.7045 4.7045 4.7486 4.7486 4.8178 4.8178 9.2153 9.2153 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 0.9151 0.9151 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6500 0.3708 ( 8738 PWs) bands (ev): -11.2278 -11.2278 -10.9839 -10.9839 -10.7994 -10.7994 -10.7279 -10.7279 -10.6125 -10.6125 -10.5954 -10.5954 -1.2203 -1.2203 -0.6696 -0.6696 -0.5095 -0.5095 -0.0774 -0.0774 0.0010 0.0010 0.1795 0.1795 0.3493 0.3493 0.5863 0.5863 0.7513 0.7513 0.8717 0.8717 1.1389 1.1389 1.4228 1.4228 1.5610 1.5610 1.7885 1.7885 1.8379 1.8379 2.0852 2.0852 2.2773 2.2773 2.5090 2.5090 3.1575 3.1575 3.3123 3.3123 3.3696 3.3696 3.5110 3.5110 3.6149 3.6149 3.7325 3.7325 4.5603 4.5603 4.6104 4.6104 4.7154 4.7154 4.7700 4.7700 9.1159 9.1159 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 0.5967 0.5967 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6500 0.6405 ( 8741 PWs) bands (ev): -11.2412 -11.2412 -10.8900 -10.8900 -10.8680 -10.8680 -10.7708 -10.7708 -10.6079 -10.6079 -10.5716 -10.5716 -1.1468 -1.1468 -0.6641 -0.6641 -0.3164 -0.3164 -0.2070 -0.2070 -0.0247 -0.0247 0.1981 0.1981 0.3099 0.3099 0.5996 0.5996 0.7833 0.7833 0.8856 0.8856 1.2152 1.2152 1.3427 1.3427 1.4710 1.4710 1.6700 1.6700 1.9785 1.9785 2.0833 2.0833 2.1711 2.1711 2.2824 2.2824 3.2540 3.2540 3.3471 3.3471 3.3963 3.3963 3.5276 3.5276 3.6185 3.6185 3.6657 3.6657 4.5182 4.5182 4.6050 4.6050 4.7103 4.7103 4.8057 4.8057 9.3479 9.3479 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 0.5309 0.5309 0.0340 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6500-0.4382 ( 8727 PWs) bands (ev): -11.1850 -11.1850 -10.9562 -10.9562 -10.8499 -10.8499 -10.7608 -10.7608 -10.6274 -10.6274 -10.5776 -10.5776 -1.1767 -1.1767 -0.6292 -0.6292 -0.2950 -0.2950 -0.1992 -0.1992 -0.0083 -0.0083 0.2154 0.2154 0.3541 0.3541 0.6429 0.6429 0.7876 0.7876 0.9532 0.9532 1.1233 1.1233 1.2876 1.2876 1.5299 1.5299 1.6558 1.6558 1.7046 1.7046 2.0659 2.0659 2.2169 2.2169 2.4947 2.4947 3.1628 3.1628 3.3247 3.3247 3.3832 3.3832 3.5220 3.5220 3.6249 3.6249 3.7142 3.7142 4.4911 4.4911 4.6359 4.6359 4.6918 4.6918 4.7935 4.7935 9.2890 9.2890 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 0.9993 0.9993 0.4152 0.4152 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6500-0.1686 ( 8738 PWs) bands (ev): -11.1456 -11.1456 -11.0017 -11.0017 -10.8090 -10.8090 -10.7671 -10.7671 -10.6450 -10.6450 -10.5917 -10.5917 -1.0858 -1.0858 -0.7184 -0.7184 -0.3250 -0.3250 -0.2421 -0.2421 -0.1549 -0.1549 0.1802 0.1802 0.4148 0.4148 0.5152 0.5152 0.6856 0.6856 0.9811 0.9811 1.2708 1.2708 1.4362 1.4362 1.5705 1.5705 1.7312 1.7312 1.9354 1.9354 2.0616 2.0616 2.2351 2.2351 2.3353 2.3353 3.2425 3.2425 3.3569 3.3569 3.3907 3.3907 3.5193 3.5193 3.5891 3.5891 3.6496 3.6496 4.5605 4.5605 4.6214 4.6214 4.7696 4.7696 4.8316 4.8316 9.1886 9.1887 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 0.9994 0.9994 0.9076 0.9076 0.1037 0.1037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4000-0.0000 ( 8716 PWs) bands (ev): -11.3653 -11.3653 -10.8496 -10.8496 -10.7516 -10.7516 -10.7120 -10.7120 -10.6356 -10.6356 -10.6110 -10.6110 -1.1494 -1.1494 -0.9751 -0.9751 -0.4755 -0.4755 -0.3609 -0.3609 -0.1794 -0.1794 0.3054 0.3054 0.4524 0.4524 0.6237 0.6237 0.8667 0.8667 0.9822 0.9822 1.1138 1.1138 1.3287 1.3287 1.5954 1.5954 1.7900 1.7900 1.9895 1.9895 2.1594 2.1594 2.3548 2.3548 2.5891 2.5891 3.2596 3.2596 3.3001 3.3001 3.4229 3.4229 3.4867 3.4867 3.5671 3.5671 3.6297 3.6297 4.5854 4.5854 4.6631 4.6631 4.7251 4.7251 4.8552 4.8552 9.3557 9.3557 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 0.9802 0.9802 0.3327 0.3327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4000 0.2697 ( 8738 PWs) bands (ev): -11.3027 -11.3027 -10.9089 -10.9089 -10.7422 -10.7422 -10.7194 -10.7194 -10.6664 -10.6664 -10.5987 -10.5987 -1.2138 -1.2138 -0.8490 -0.8490 -0.4541 -0.4541 -0.3058 -0.3058 -0.1139 -0.1139 0.3255 0.3255 0.4898 0.4898 0.7149 0.7149 0.7972 0.7972 0.9550 0.9550 1.1076 1.1076 1.3102 1.3102 1.4552 1.4552 1.7598 1.7598 1.9096 1.9096 2.1229 2.1229 2.3952 2.3952 2.6004 2.6004 3.1543 3.1543 3.3249 3.3249 3.3690 3.3690 3.5221 3.5221 3.5652 3.5652 3.6917 3.6917 4.5943 4.5943 4.6560 4.6560 4.7111 4.7111 4.7926 4.7926 9.1566 9.1566 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 0.9993 0.9993 0.9827 0.9827 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4000 0.5394 ( 8738 PWs) bands (ev): -11.1456 -11.1456 -11.0018 -11.0018 -10.8090 -10.8090 -10.7671 -10.7671 -10.6450 -10.6450 -10.5917 -10.5917 -1.0858 -1.0858 -0.7184 -0.7184 -0.3250 -0.3250 -0.2421 -0.2421 -0.1550 -0.1550 0.1801 0.1801 0.4148 0.4148 0.5153 0.5153 0.6856 0.6856 0.9811 0.9811 1.2708 1.2708 1.4362 1.4362 1.5705 1.5705 1.7312 1.7312 1.9355 1.9355 2.0616 2.0616 2.2351 2.2351 2.3353 2.3353 3.2425 3.2425 3.3569 3.3569 3.3907 3.3907 3.5193 3.5193 3.5891 3.5891 3.6495 3.6495 4.5605 4.5605 4.6214 4.6214 4.7696 4.7696 4.8316 4.8316 9.1887 9.1887 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 0.9994 0.9994 0.9075 0.9075 0.1037 0.1037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4000-0.5394 ( 8738 PWs) bands (ev): -11.1501 -11.1501 -10.9961 -10.9961 -10.8083 -10.8083 -10.7660 -10.7660 -10.6408 -10.6408 -10.5990 -10.5990 -0.9945 -0.9945 -0.8053 -0.8053 -0.4276 -0.4276 -0.2627 -0.2627 -0.0549 -0.0549 0.2310 0.2310 0.3416 0.3416 0.6178 0.6178 0.7120 0.7120 0.9906 0.9906 1.1200 1.1200 1.3235 1.3235 1.6324 1.6324 1.7830 1.7830 1.9326 1.9326 2.0636 2.0636 2.3031 2.3031 2.3613 2.3613 3.2379 3.2379 3.3135 3.3135 3.3961 3.3961 3.4905 3.4905 3.6059 3.6059 3.6905 3.6905 4.5370 4.5370 4.6220 4.6220 4.7549 4.7549 4.8433 4.8433 9.3204 9.5383 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 0.7406 0.7406 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4000-0.2697 ( 8738 PWs) bands (ev): -11.3027 -11.3027 -10.9088 -10.9088 -10.7422 -10.7422 -10.7195 -10.7195 -10.6663 -10.6663 -10.5988 -10.5988 -1.2138 -1.2138 -0.8490 -0.8490 -0.4541 -0.4541 -0.3058 -0.3058 -0.1138 -0.1138 0.3256 0.3256 0.4898 0.4898 0.7149 0.7149 0.7972 0.7972 0.9550 0.9550 1.1076 1.1076 1.3103 1.3103 1.4553 1.4553 1.7597 1.7597 1.9096 1.9096 2.1230 2.1230 2.3952 2.3952 2.6004 2.6004 3.1543 3.1543 3.3249 3.3249 3.3690 3.3690 3.5221 3.5221 3.5652 3.5652 3.6917 3.6917 4.5943 4.5943 4.6560 4.6560 4.7111 4.7111 4.7926 4.7926 9.1566 9.1566 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 0.9993 0.9993 0.9827 0.9827 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3000-0.2023 ( 8727 PWs) bands (ev): -11.2941 -11.2941 -10.9654 -10.9654 -10.7149 -10.7149 -10.7017 -10.7017 -10.6369 -10.6369 -10.6223 -10.6223 -1.2409 -1.2409 -0.8178 -0.8178 -0.5867 -0.5867 -0.1810 -0.1810 -0.0619 -0.0619 0.3362 0.3362 0.4117 0.4117 0.6243 0.6243 0.7529 0.7529 0.8900 0.8900 1.0477 1.0477 1.4103 1.4103 1.6028 1.6028 1.7950 1.7950 1.9498 1.9498 2.1738 2.1738 2.3733 2.3733 2.5888 2.5888 3.1539 3.1539 3.2788 3.2788 3.4223 3.4223 3.5102 3.5102 3.5358 3.5358 3.7213 3.7213 4.5615 4.5615 4.6741 4.6741 4.7294 4.7294 4.7817 4.7817 9.1890 9.1890 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 0.9980 0.9980 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3000 0.0674 ( 8756 PWs) bands (ev): -11.3269 -11.3269 -10.8668 -10.8668 -10.7699 -10.7699 -10.7362 -10.7362 -10.6544 -10.6544 -10.5804 -10.5804 -1.1123 -1.1123 -0.8667 -0.8667 -0.4937 -0.4937 -0.3541 -0.3541 -0.0821 -0.0821 0.3682 0.3682 0.4568 0.4568 0.6036 0.6036 0.7925 0.7925 0.9302 0.9302 1.0540 1.0540 1.2956 1.2956 1.6208 1.6208 1.7104 1.7104 1.9863 1.9863 2.0966 2.0966 2.3530 2.3530 2.5397 2.5397 3.2531 3.2531 3.2758 3.2758 3.4149 3.4149 3.5118 3.5118 3.6045 3.6045 3.6778 3.6778 4.5492 4.5492 4.6350 4.6350 4.7226 4.7226 4.7916 4.7916 9.4783 9.4783 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 0.7599 0.7599 0.0143 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3000 0.3371 ( 8742 PWs) bands (ev): -11.2443 -11.2443 -10.9106 -10.9106 -10.7733 -10.7733 -10.7654 -10.7654 -10.6852 -10.6852 -10.5728 -10.5728 -1.1667 -1.1667 -0.7501 -0.7501 -0.3331 -0.3331 -0.2228 -0.2228 -0.1169 -0.1169 0.2830 0.2830 0.5306 0.5306 0.6955 0.6955 0.8445 0.8445 0.9157 0.9157 1.1063 1.1063 1.1685 1.1685 1.4736 1.4736 1.6903 1.6903 1.7502 1.7502 2.0983 2.0983 2.2848 2.2848 2.5476 2.5476 3.1637 3.1637 3.3197 3.3197 3.4275 3.4275 3.5361 3.5361 3.5568 3.5568 3.6889 3.6889 4.5320 4.5320 4.6238 4.6238 4.7448 4.7448 4.7638 4.7638 9.4092 9.4092 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 0.9979 0.9979 0.9906 0.9906 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3000-0.7417 ( 8754 PWs) bands (ev): -11.1143 -11.1143 -11.0156 -11.0156 -10.8283 -10.8283 -10.7381 -10.7381 -10.6919 -10.6919 -10.5759 -10.5759 -1.0103 -1.0103 -0.7599 -0.7599 -0.3327 -0.3327 -0.2177 -0.2177 -0.1239 -0.1239 0.1627 0.1627 0.4574 0.4574 0.5636 0.5636 0.7018 0.7018 0.9473 0.9473 1.1975 1.1975 1.3617 1.3617 1.5636 1.5636 1.7008 1.7008 1.8900 1.8900 2.0950 2.0950 2.2551 2.2551 2.3435 2.3435 3.2507 3.2507 3.3187 3.3187 3.4280 3.4280 3.4985 3.4985 3.5758 3.5758 3.6804 3.6804 4.4940 4.4940 4.6683 4.6683 4.7483 4.7483 4.8349 4.8349 9.3937 9.3937 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 0.9633 0.9633 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3000-0.4720 ( 8713 PWs) bands (ev): -11.1739 -11.1739 -11.0252 -11.0252 -10.7795 -10.7795 -10.6934 -10.6934 -10.6713 -10.6713 -10.6107 -10.6107 -1.0611 -1.0611 -0.8073 -0.8073 -0.5286 -0.5286 -0.1685 -0.1685 -0.0778 -0.0778 0.2170 0.2170 0.3822 0.3822 0.5277 0.5277 0.6807 0.6807 0.9008 0.9008 1.2215 1.2215 1.4603 1.4603 1.6434 1.6434 1.7874 1.7874 1.9619 1.9619 2.1250 2.1250 2.2893 2.2893 2.4047 2.4047 3.2310 3.2310 3.3304 3.3304 3.3660 3.3660 3.5063 3.5063 3.5879 3.5879 3.6890 3.6890 4.5236 4.5236 4.7045 4.7045 4.7486 4.7486 4.8178 4.8178 9.2153 9.2153 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 0.9151 0.9151 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0500-0.3034 ( 8756 PWs) bands (ev): -11.3250 -11.3250 -10.8735 -10.8735 -10.7697 -10.7697 -10.7396 -10.7396 -10.6480 -10.6480 -10.5786 -10.5786 -1.1654 -1.1654 -0.8618 -0.8618 -0.4614 -0.4614 -0.2062 -0.2062 -0.1347 -0.1347 0.2315 0.2315 0.4161 0.4161 0.5909 0.5909 0.8375 0.8375 0.9133 0.9133 1.1483 1.1483 1.4348 1.4348 1.5405 1.5405 1.7880 1.7880 1.9557 1.9557 2.1371 2.1371 2.2509 2.2509 2.4206 2.4206 3.2661 3.2661 3.3704 3.3704 3.4014 3.4014 3.4834 3.4834 3.5662 3.5662 3.6384 3.6384 4.5440 4.5440 4.6756 4.6756 4.7271 4.7271 4.8335 4.8335 9.3975 9.3975 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 0.9815 0.9815 0.2079 0.2079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0500-0.0337 ( 8759 PWs) bands (ev): -11.4240 -11.4240 -10.8633 -10.8633 -10.7729 -10.7729 -10.6826 -10.6826 -10.6003 -10.6003 -10.5651 -10.5651 -1.2001 -1.2001 -0.8046 -0.8046 -0.4347 -0.4347 -0.2310 -0.2310 -0.0884 -0.0884 0.1452 0.1452 0.4085 0.4085 0.5381 0.5381 0.6222 0.6222 0.9373 0.9373 1.1200 1.1200 1.3067 1.3067 1.5596 1.5596 1.7873 1.7873 2.0291 2.0291 2.1474 2.1474 2.3537 2.3537 2.5907 2.5907 3.2210 3.2210 3.3484 3.3484 3.3846 3.3846 3.4944 3.4944 3.5796 3.5796 3.6568 3.6568 4.5417 4.5417 4.6376 4.6376 4.7152 4.7152 4.8499 4.8499 9.3923 9.3923 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 0.9518 0.9518 0.0635 0.0635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0500 0.2360 ( 8758 PWs) bands (ev): -11.3901 -11.3901 -10.9043 -10.9043 -10.7421 -10.7421 -10.7189 -10.7189 -10.5981 -10.5981 -10.5640 -10.5640 -1.1990 -1.1990 -0.6870 -0.6870 -0.3694 -0.3694 -0.1793 -0.1793 -0.1131 -0.1131 0.1776 0.1776 0.3936 0.3936 0.5521 0.5521 0.6635 0.6635 0.9938 0.9938 1.0717 1.0717 1.1991 1.1991 1.4485 1.4485 1.7406 1.7406 1.9832 1.9832 2.1605 2.1605 2.2598 2.2598 2.5412 2.5412 3.2190 3.2190 3.3569 3.3569 3.4103 3.4103 3.5205 3.5205 3.5898 3.5898 3.6330 3.6330 4.5328 4.5328 4.5916 4.5916 4.7109 4.7109 4.8434 4.8434 9.3622 9.3623 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 0.9993 0.9993 0.9036 0.9036 0.2815 0.2815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0500-0.8428 ( 8741 PWs) bands (ev): -11.2412 -11.2412 -10.8900 -10.8900 -10.8679 -10.8679 -10.7707 -10.7707 -10.6079 -10.6079 -10.5715 -10.5715 -1.1468 -1.1468 -0.6641 -0.6641 -0.3164 -0.3164 -0.2069 -0.2069 -0.0247 -0.0247 0.1981 0.1981 0.3099 0.3099 0.5996 0.5996 0.7833 0.7833 0.8856 0.8856 1.2153 1.2153 1.3427 1.3427 1.4710 1.4710 1.6700 1.6700 1.9785 1.9785 2.0833 2.0833 2.1711 2.1711 2.2823 2.2823 3.2540 3.2540 3.3471 3.3471 3.3963 3.3963 3.5276 3.5276 3.6185 3.6185 3.6658 3.6658 4.5182 4.5182 4.6050 4.6050 4.7103 4.7103 4.8057 4.8057 9.3479 9.3479 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 0.5309 0.5309 0.0340 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0500-0.5731 ( 8738 PWs) bands (ev): -11.1456 -11.1456 -11.0018 -11.0018 -10.8090 -10.8090 -10.7671 -10.7671 -10.6451 -10.6451 -10.5916 -10.5916 -1.0858 -1.0858 -0.7183 -0.7183 -0.3251 -0.3251 -0.2421 -0.2421 -0.1550 -0.1550 0.1802 0.1802 0.4148 0.4148 0.5153 0.5153 0.6856 0.6856 0.9811 0.9811 1.2708 1.2708 1.4362 1.4362 1.5705 1.5705 1.7312 1.7312 1.9355 1.9355 2.0616 2.0616 2.2351 2.2351 2.3353 2.3353 3.2425 3.2425 3.3569 3.3569 3.3907 3.3907 3.5193 3.5193 3.5891 3.5891 3.6496 3.6496 4.5605 4.5605 4.6214 4.6214 4.7696 4.7696 4.8316 4.8316 9.1887 9.1887 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 0.9994 0.9994 0.9076 0.9076 0.1036 0.1036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.4045 ( 8742 PWs) bands (ev): -11.2443 -11.2443 -10.9107 -10.9107 -10.7733 -10.7733 -10.7654 -10.7654 -10.6853 -10.6853 -10.5727 -10.5727 -1.1667 -1.1667 -0.7501 -0.7501 -0.3331 -0.3331 -0.2228 -0.2228 -0.1169 -0.1169 0.2830 0.2830 0.5306 0.5306 0.6955 0.6955 0.8445 0.8445 0.9157 0.9157 1.1063 1.1063 1.1685 1.1685 1.4736 1.4736 1.6904 1.6904 1.7502 1.7502 2.0983 2.0983 2.2848 2.2848 2.5476 2.5476 3.1637 3.1637 3.3197 3.3197 3.4275 3.4275 3.5360 3.5360 3.5568 3.5568 3.6890 3.6890 4.5320 4.5320 4.6238 4.6238 4.7448 4.7448 4.7638 4.7638 9.4092 9.4092 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 0.9979 0.9979 0.9906 0.9906 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.1349 ( 8758 PWs) bands (ev): -11.3901 -11.3901 -10.9043 -10.9043 -10.7421 -10.7421 -10.7189 -10.7189 -10.5981 -10.5981 -10.5639 -10.5639 -1.1990 -1.1990 -0.6870 -0.6870 -0.3694 -0.3694 -0.1793 -0.1793 -0.1131 -0.1131 0.1776 0.1776 0.3936 0.3936 0.5521 0.5521 0.6635 0.6635 0.9938 0.9938 1.0717 1.0717 1.1991 1.1991 1.4485 1.4485 1.7406 1.7406 1.9832 1.9832 2.1605 2.1605 2.2598 2.2598 2.5412 2.5412 3.2190 3.2190 3.3569 3.3569 3.4103 3.4103 3.5205 3.5205 3.5898 3.5898 3.6330 3.6330 4.5328 4.5328 4.5916 4.5916 4.7109 4.7109 4.8434 4.8434 9.3622 9.3622 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 0.9993 0.9993 0.9036 0.9036 0.2815 0.2815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000 0.1348 ( 8738 PWs) bands (ev): -11.4258 -11.4258 -10.9836 -10.9836 -10.6750 -10.6750 -10.6732 -10.6732 -10.5723 -10.5723 -10.5718 -10.5718 -1.2137 -1.2137 -0.5055 -0.5055 -0.2874 -0.2874 -0.1292 -0.1292 -0.1147 -0.1147 0.1088 0.1088 0.1597 0.1597 0.6001 0.6001 0.6783 0.6783 0.8211 0.8211 1.0480 1.0480 1.0864 1.0864 1.2503 1.2503 1.6895 1.6895 2.0957 2.0957 2.1737 2.1737 2.4621 2.4621 2.7644 2.7644 3.2161 3.2161 3.3243 3.3243 3.3305 3.3305 3.5011 3.5011 3.5439 3.5439 3.5981 3.5981 4.5127 4.5127 4.5295 4.5295 4.8140 4.8140 4.9259 4.9259 9.1714 9.1714 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 0.9963 0.9963 0.8358 0.8358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.9439 ( 8766 PWs) bands (ev): -11.3405 -11.3405 -10.9632 -10.9632 -10.7702 -10.7702 -10.7085 -10.7085 -10.5758 -10.5758 -10.5678 -10.5678 -1.2110 -1.2110 -0.5191 -0.5191 -0.2665 -0.2665 -0.1885 -0.1885 -0.0192 -0.0192 0.1173 0.1173 0.4106 0.4106 0.4617 0.4617 0.6093 0.6093 0.9895 0.9895 1.0755 1.0755 1.2640 1.2640 1.3091 1.3091 1.7356 1.7356 2.0005 2.0005 2.0571 2.0571 2.1880 2.1880 2.5079 2.5079 3.2242 3.2242 3.3585 3.3585 3.3886 3.3886 3.5231 3.5231 3.6062 3.6062 3.6575 3.6575 4.5063 4.5063 4.5731 4.5731 4.6861 4.6861 4.8416 4.8416 9.2756 9.2756 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 0.9992 0.9992 0.7370 0.7370 0.0607 0.0607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.6742 ( 8727 PWs) bands (ev): -11.1850 -11.1850 -10.9564 -10.9564 -10.8499 -10.8499 -10.7608 -10.7608 -10.6274 -10.6274 -10.5776 -10.5776 -1.1767 -1.1767 -0.6292 -0.6292 -0.2950 -0.2950 -0.1992 -0.1992 -0.0084 -0.0084 0.2153 0.2153 0.3541 0.3541 0.6429 0.6429 0.7876 0.7876 0.9533 0.9533 1.1233 1.1233 1.2876 1.2876 1.5299 1.5299 1.6559 1.6559 1.7046 1.7046 2.0658 2.0658 2.2169 2.2169 2.4948 2.4948 3.1628 3.1628 3.3247 3.3247 3.3832 3.3832 3.5220 3.5220 3.6249 3.6249 3.7143 3.7143 4.4911 4.4911 4.6359 4.6359 4.6919 4.6919 4.7935 4.7935 9.2890 9.2890 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 0.9993 0.9993 0.4150 0.4150 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8000-0.0000 ( 8754 PWs) bands (ev): -11.1142 -11.1142 -11.0156 -11.0156 -10.8284 -10.8284 -10.7381 -10.7381 -10.6920 -10.6920 -10.5759 -10.5759 -1.0103 -1.0103 -0.7598 -0.7598 -0.3327 -0.3327 -0.2177 -0.2177 -0.1239 -0.1239 0.1627 0.1627 0.4574 0.4574 0.5636 0.5636 0.7018 0.7018 0.9473 0.9473 1.1975 1.1975 1.3617 1.3617 1.5636 1.5636 1.7009 1.7009 1.8900 1.8900 2.0950 2.0950 2.2551 2.2551 2.3435 2.3435 3.2507 3.2507 3.3187 3.3187 3.4280 3.4280 3.4985 3.4985 3.5757 3.5757 3.6805 3.6805 4.4940 4.4940 4.6683 4.6683 4.7483 4.7483 4.8349 4.8349 9.3937 9.3939 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 0.9633 0.9633 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8000 0.2697 ( 8741 PWs) bands (ev): -11.2432 -11.2432 -10.8858 -10.8858 -10.8652 -10.8652 -10.7726 -10.7726 -10.6115 -10.6115 -10.5713 -10.5713 -1.1088 -1.1088 -0.6671 -0.6671 -0.4316 -0.4316 -0.1582 -0.1582 -0.0276 -0.0276 0.2267 0.2267 0.3244 0.3244 0.5764 0.5764 0.8211 0.8211 0.9265 0.9265 1.1608 1.1608 1.2735 1.2735 1.5009 1.5009 1.6356 1.6356 1.9753 1.9753 2.0670 2.0670 2.2320 2.2320 2.3272 2.3272 3.2569 3.2569 3.3031 3.3031 3.4173 3.4173 3.5088 3.5088 3.6299 3.6299 3.7052 3.7052 4.4929 4.4929 4.6048 4.6048 4.6841 4.6841 4.8257 4.8257 9.4093 9.7582 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 0.3288 0.3288 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 = 0.4000-0.8000 0.5394 ( 8766 PWs) bands (ev): -11.3405 -11.3405 -10.9632 -10.9632 -10.7702 -10.7702 -10.7085 -10.7085 -10.5758 -10.5758 -10.5678 -10.5678 -1.2109 -1.2109 -0.5191 -0.5191 -0.2665 -0.2665 -0.1885 -0.1885 -0.0192 -0.0192 0.1173 0.1173 0.4106 0.4106 0.4616 0.4616 0.6093 0.6093 0.9896 0.9896 1.0754 1.0754 1.2640 1.2640 1.3091 1.3091 1.7356 1.7356 2.0005 2.0005 2.0571 2.0571 2.1880 2.1880 2.5079 2.5079 3.2242 3.2242 3.3585 3.3585 3.3886 3.3886 3.5231 3.5231 3.6062 3.6062 3.6575 3.6575 4.5063 4.5063 4.5731 4.5731 4.6861 4.6861 4.8416 4.8416 9.2756 9.2756 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 0.9992 0.9992 0.7370 0.7370 0.0607 0.0607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8000-0.5394 ( 8766 PWs) bands (ev): -11.3405 -11.3405 -10.9632 -10.9632 -10.7702 -10.7702 -10.7085 -10.7085 -10.5759 -10.5759 -10.5678 -10.5678 -1.2110 -1.2110 -0.5191 -0.5191 -0.2665 -0.2665 -0.1885 -0.1885 -0.0192 -0.0192 0.1173 0.1173 0.4106 0.4106 0.4616 0.4616 0.6093 0.6093 0.9895 0.9895 1.0755 1.0755 1.2640 1.2640 1.3090 1.3090 1.7356 1.7356 2.0005 2.0005 2.0572 2.0572 2.1880 2.1880 2.5078 2.5078 3.2242 3.2242 3.3585 3.3585 3.3886 3.3886 3.5231 3.5231 3.6062 3.6062 3.6575 3.6575 4.5063 4.5063 4.5731 4.5731 4.6861 4.6861 4.8416 4.8416 9.2756 9.2756 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 0.9992 0.9992 0.7370 0.7370 0.0607 0.0607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8000-0.2697 ( 8741 PWs) bands (ev): -11.2412 -11.2412 -10.8899 -10.8899 -10.8679 -10.8679 -10.7708 -10.7708 -10.6079 -10.6079 -10.5715 -10.5715 -1.1468 -1.1468 -0.6641 -0.6641 -0.3164 -0.3164 -0.2069 -0.2069 -0.0248 -0.0248 0.1981 0.1981 0.3099 0.3099 0.5996 0.5996 0.7833 0.7833 0.8856 0.8856 1.2152 1.2152 1.3426 1.3426 1.4710 1.4710 1.6700 1.6700 1.9785 1.9785 2.0833 2.0833 2.1711 2.1711 2.2824 2.2824 3.2540 3.2540 3.3471 3.3471 3.3963 3.3963 3.5276 3.5276 3.6185 3.6185 3.6657 3.6657 4.5182 4.5182 4.6050 4.6050 4.7103 4.7103 4.8057 4.8057 9.3478 9.3478 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 0.5309 0.5309 0.0340 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5500-0.1011 ( 8713 PWs) bands (ev): -11.1724 -11.1724 -11.0256 -11.0256 -10.7842 -10.7842 -10.7004 -10.7004 -10.6625 -10.6625 -10.6089 -10.6089 -1.1215 -1.1215 -0.7400 -0.7400 -0.4658 -0.4658 -0.2742 -0.2742 -0.0201 -0.0201 0.1853 0.1853 0.3787 0.3787 0.5551 0.5551 0.6859 0.6859 0.8693 0.8693 1.2470 1.2470 1.4489 1.4489 1.6317 1.6317 1.8166 1.8166 1.9799 1.9799 2.1435 2.1435 2.2517 2.2517 2.3663 2.3663 3.2284 3.2284 3.3091 3.3091 3.4436 3.4436 3.5095 3.5095 3.5722 3.5722 3.6591 3.6591 4.5640 4.5640 4.6688 4.6688 4.7324 4.7324 4.8342 4.8342 9.1208 9.1208 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 0.9715 0.9715 0.0541 0.0541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5500 0.1686 ( 8738 PWs) bands (ev): -11.1500 -11.1500 -10.9961 -10.9961 -10.8084 -10.8084 -10.7660 -10.7660 -10.6409 -10.6409 -10.5989 -10.5989 -0.9945 -0.9945 -0.8053 -0.8053 -0.4276 -0.4276 -0.2627 -0.2627 -0.0549 -0.0549 0.2310 0.2310 0.3416 0.3416 0.6179 0.6179 0.7120 0.7120 0.9905 0.9905 1.1200 1.1200 1.3235 1.3235 1.6324 1.6324 1.7830 1.7830 1.9326 1.9326 2.0635 2.0635 2.3031 2.3031 2.3612 2.3612 3.2379 3.2379 3.3135 3.3135 3.3961 3.3961 3.4905 3.4905 3.6060 3.6060 3.6905 3.6905 4.5370 4.5370 4.6220 4.6220 4.7549 4.7549 4.8433 4.8433 9.3204 9.3204 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 0.7403 0.7403 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5500 0.4382 ( 8727 PWs) bands (ev): -11.1850 -11.1850 -10.9563 -10.9563 -10.8499 -10.8499 -10.7608 -10.7608 -10.6274 -10.6274 -10.5776 -10.5776 -1.1767 -1.1767 -0.6292 -0.6292 -0.2950 -0.2950 -0.1992 -0.1992 -0.0083 -0.0083 0.2153 0.2153 0.3541 0.3541 0.6429 0.6429 0.7876 0.7876 0.9532 0.9532 1.1233 1.1233 1.2876 1.2876 1.5299 1.5299 1.6558 1.6558 1.7046 1.7046 2.0658 2.0658 2.2169 2.2169 2.4948 2.4948 3.1628 3.1628 3.3247 3.3247 3.3831 3.3831 3.5220 3.5220 3.6249 3.6249 3.7142 3.7142 4.4911 4.4911 4.6359 4.6359 4.6918 4.6918 4.7935 4.7935 9.2890 9.2890 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 0.9993 0.9993 0.4149 0.4149 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5500-0.6405 ( 8741 PWs) bands (ev): -11.2432 -11.2432 -10.8857 -10.8857 -10.8651 -10.8651 -10.7726 -10.7726 -10.6115 -10.6115 -10.5713 -10.5713 -1.1088 -1.1088 -0.6671 -0.6671 -0.4317 -0.4317 -0.1583 -0.1583 -0.0275 -0.0275 0.2267 0.2267 0.3244 0.3244 0.5764 0.5764 0.8211 0.8211 0.9265 0.9265 1.1608 1.1608 1.2735 1.2735 1.5008 1.5008 1.6355 1.6355 1.9753 1.9753 2.0669 2.0669 2.2321 2.2321 2.3272 2.3272 3.2570 3.2570 3.3031 3.3031 3.4173 3.4173 3.5088 3.5088 3.6299 3.6299 3.7052 3.7052 4.4929 4.4929 4.6048 4.6048 4.6841 4.6841 4.8257 4.8257 9.4093 9.4093 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 0.3287 0.3287 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 = 0.4000-0.5500-0.3708 ( 8738 PWs) bands (ev): -11.2278 -11.2278 -10.9838 -10.9838 -10.7994 -10.7994 -10.7279 -10.7279 -10.6125 -10.6125 -10.5954 -10.5954 -1.2203 -1.2203 -0.6697 -0.6697 -0.5095 -0.5095 -0.0774 -0.0774 0.0011 0.0011 0.1795 0.1795 0.3493 0.3493 0.5863 0.5863 0.7513 0.7513 0.8717 0.8717 1.1389 1.1389 1.4228 1.4228 1.5611 1.5611 1.7885 1.7885 1.8379 1.8379 2.0853 2.0853 2.2773 2.2773 2.5089 2.5089 3.1575 3.1575 3.3123 3.3123 3.3696 3.3696 3.5110 3.5110 3.6149 3.6149 3.7325 3.7325 4.5603 4.5603 4.6104 4.6104 4.7154 4.7154 4.7700 4.7700 9.1159 9.1159 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 0.5970 0.5970 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6202 ev ! total energy = -301.57736071 Ry Harris-Foulkes estimate = -301.57736072 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -66.10000877 Ry hartree contribution = 67.15372138 Ry xc contribution = -113.18554060 Ry ewald contribution = -189.44449793 Ry smearing contrib. (-TS) = -0.00103478 Ry convergence has been achieved in 11 iterations Writing output data file FeBr3.save init_run : 6.54s CPU 6.76s WALL ( 1 calls) electrons : 217.06s CPU 219.86s WALL ( 1 calls) Called by init_run: wfcinit : 6.25s CPU 6.36s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 186.04s CPU 188.41s WALL ( 12 calls) sum_band : 30.35s CPU 30.72s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 0.51s CPU 0.53s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.22s WALL ( 1575 calls) cegterg : 183.08s CPU 184.98s WALL ( 756 calls) Called by sum_band: sum_band:bec : 2.21s CPU 2.18s WALL ( 756 calls) addusdens : 0.29s CPU 0.32s WALL ( 12 calls) Called by *egterg: h_psi : 127.62s CPU 129.28s WALL ( 2950 calls) s_psi : 3.15s CPU 3.17s WALL ( 2950 calls) g_psi : 0.12s CPU 0.11s WALL ( 2131 calls) cdiaghg : 44.57s CPU 44.88s WALL ( 2824 calls) cegterg:over : 4.97s CPU 4.92s WALL ( 2131 calls) cegterg:upda : 3.18s CPU 3.12s WALL ( 2131 calls) cegterg:last : 1.36s CPU 1.39s WALL ( 756 calls) cdiaghg:chol : 1.79s CPU 1.77s WALL ( 2824 calls) cdiaghg:inve : 1.06s CPU 1.15s WALL ( 2824 calls) cdiaghg:para : 2.70s CPU 2.72s WALL ( 5648 calls) Called by h_psi: h_psi:vloc : 119.38s CPU 120.94s WALL ( 2950 calls) h_psi:vnl : 8.00s CPU 8.12s WALL ( 2950 calls) add_vuspsi : 3.59s CPU 3.61s WALL ( 2950 calls) General routines calbec : 5.96s CPU 6.17s WALL ( 3706 calls) fft : 0.20s CPU 0.19s WALL ( 366 calls) ffts : 0.04s CPU 0.05s WALL ( 96 calls) fftw : 140.95s CPU 142.72s WALL ( 619532 calls) interpolate : 0.11s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 96.16s CPU 97.68s WALL ( 619994 calls) PWSCF : 3m56.80s CPU 4m 6.22s WALL This run was terminated on: 4:20:26 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=