Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 0: 2:28 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 163 61 17 9214 2078 310 Max 164 62 18 9218 2110 313 Sum 11807 4395 1229 663635 150619 22453 bravais-lattice index = 14 lattice parameter (alat) = 16.9643 a.u. unit-cell volume = 1528.7826 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.964256 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.806264 celldm(5)= 0.806264 celldm(6)= 0.806264 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.806264 0.591556 0.000000 ) a(3) = ( 0.806264 0.264054 0.529353 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.362954 -0.843239 ) b(2) = ( 0.000000 1.690456 -0.843239 ) b(3) = ( 0.000000 0.000000 1.889099 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) Be 4.00 9.01220 Be( 1.00) P 5.00 30.97380 P( 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 0.3778198), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.7556396), wk = 0.0160000 k( 4) = ( 0.0000000 0.3380913 -0.1686478), wk = 0.0160000 k( 5) = ( 0.0000000 0.3380913 0.2091720), wk = 0.0160000 k( 6) = ( 0.0000000 0.3380913 0.5869918), wk = 0.0160000 k( 7) = ( 0.0000000 0.3380913 -0.9242874), wk = 0.0160000 k( 8) = ( 0.0000000 0.3380913 -0.5464676), wk = 0.0160000 k( 9) = ( 0.0000000 0.6761826 -0.3372956), wk = 0.0160000 k( 10) = ( 0.0000000 0.6761826 0.0405242), wk = 0.0160000 k( 11) = ( 0.0000000 0.6761826 0.4183440), wk = 0.0160000 k( 12) = ( 0.0000000 0.6761826 -1.0929352), wk = 0.0160000 k( 13) = ( 0.0000000 0.6761826 -0.7151154), wk = 0.0160000 k( 14) = ( 0.2000000 -0.2725908 -0.1686478), wk = 0.0160000 k( 15) = ( 0.2000000 -0.2725908 0.2091720), wk = 0.0160000 k( 16) = ( 0.2000000 -0.2725908 0.5869918), wk = 0.0160000 k( 17) = ( 0.2000000 -0.2725908 -0.9242874), wk = 0.0160000 k( 18) = ( 0.2000000 -0.2725908 -0.5464676), wk = 0.0160000 k( 19) = ( 0.2000000 0.0655005 -0.3372956), wk = 0.0160000 k( 20) = ( 0.2000000 0.0655005 0.0405242), wk = 0.0160000 k( 21) = ( 0.2000000 0.0655005 0.4183440), wk = 0.0160000 k( 22) = ( 0.2000000 0.0655005 -1.0929352), wk = 0.0160000 k( 23) = ( 0.2000000 0.0655005 -0.7151154), wk = 0.0160000 k( 24) = ( 0.2000000 0.4035918 -0.5059434), wk = 0.0160000 k( 25) = ( 0.2000000 0.4035918 -0.1281236), wk = 0.0160000 k( 26) = ( 0.2000000 0.4035918 0.2496962), wk = 0.0160000 k( 27) = ( 0.2000000 0.4035918 -1.2615830), wk = 0.0160000 k( 28) = ( 0.2000000 0.4035918 -0.8837632), wk = 0.0160000 k( 29) = ( 0.2000000 -0.9487734 0.1686478), wk = 0.0160000 k( 30) = ( 0.2000000 -0.9487734 0.5464676), wk = 0.0160000 k( 31) = ( 0.2000000 -0.9487734 0.9242874), wk = 0.0160000 k( 32) = ( 0.2000000 -0.9487734 -0.5869918), wk = 0.0160000 k( 33) = ( 0.2000000 -0.9487734 -0.2091720), wk = 0.0160000 k( 34) = ( 0.2000000 -0.6106821 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.6106821 0.3778198), wk = 0.0160000 k( 36) = ( 0.2000000 -0.6106821 0.7556396), wk = 0.0160000 k( 37) = ( 0.2000000 -0.6106821 -0.7556396), wk = 0.0160000 k( 38) = ( 0.2000000 -0.6106821 -0.3778198), wk = 0.0160000 k( 39) = ( 0.4000000 -0.5451815 -0.3372956), wk = 0.0160000 k( 40) = ( 0.4000000 -0.5451815 0.0405242), wk = 0.0160000 k( 41) = ( 0.4000000 -0.5451815 0.4183440), wk = 0.0160000 k( 42) = ( 0.4000000 -0.5451815 -1.0929352), wk = 0.0160000 k( 43) = ( 0.4000000 -0.5451815 -0.7151154), wk = 0.0160000 k( 44) = ( 0.4000000 -0.2070902 -0.5059434), wk = 0.0160000 k( 45) = ( 0.4000000 -0.2070902 -0.1281236), wk = 0.0160000 k( 46) = ( 0.4000000 -0.2070902 0.2496962), wk = 0.0160000 k( 47) = ( 0.4000000 -0.2070902 -1.2615830), wk = 0.0160000 k( 48) = ( 0.4000000 -0.2070902 -0.8837632), wk = 0.0160000 k( 49) = ( 0.4000000 0.1310011 -0.6745912), wk = 0.0160000 k( 50) = ( 0.4000000 0.1310011 -0.2967714), wk = 0.0160000 k( 51) = ( 0.4000000 0.1310011 0.0810484), wk = 0.0160000 k( 52) = ( 0.4000000 0.1310011 -1.4302309), wk = 0.0160000 k( 53) = ( 0.4000000 0.1310011 -1.0524110), wk = 0.0160000 k( 54) = ( 0.4000000 -1.2213641 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -1.2213641 0.3778198), wk = 0.0160000 k( 56) = ( 0.4000000 -1.2213641 0.7556396), wk = 0.0160000 k( 57) = ( 0.4000000 -1.2213641 -0.7556396), wk = 0.0160000 k( 58) = ( 0.4000000 -1.2213641 -0.3778198), wk = 0.0160000 k( 59) = ( 0.4000000 -0.8832728 -0.1686478), wk = 0.0160000 k( 60) = ( 0.4000000 -0.8832728 0.2091720), wk = 0.0160000 k( 61) = ( 0.4000000 -0.8832728 0.5869918), wk = 0.0160000 k( 62) = ( 0.4000000 -0.8832728 -0.9242874), wk = 0.0160000 k( 63) = ( 0.4000000 -0.8832728 -0.5464676), 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: 663635 G-vectors FFT dimensions: ( 160, 160, 160) Smooth grid: 150619 G-vectors FFT dimensions: ( 100, 100, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 538, 60) NL pseudopotentials 0.89 Mb ( 269, 218) Each V/rho on FFT grid 1.17 Mb ( 76800) Each G-vector array 0.07 Mb ( 9218) G-vector shells 0.06 Mb ( 8212) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.97 Mb ( 538, 240) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.40 Mb ( 218, 2, 60) Arrays for rho mixing 9.38 Mb ( 76800, 8) Initial potential from superposition of free atoms starting charge 49.92420, renormalised to 50.00000 Starting wfc are 90 randomized atomic wfcs total cpu time spent up to now is 38.8 secs per-process dynamical memory: 122.0 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 122.8 secs total energy = -292.50733324 Ry Harris-Foulkes estimate = -293.06219831 Ry estimated scf accuracy < 0.77355966 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.1 total cpu time spent up to now is 221.0 secs total energy = -292.66433331 Ry Harris-Foulkes estimate = -293.01276176 Ry estimated scf accuracy < 0.72099619 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 2.4 total cpu time spent up to now is 303.1 secs total energy = -292.82254968 Ry Harris-Foulkes estimate = -292.84483194 Ry estimated scf accuracy < 0.05774603 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 2.7 total cpu time spent up to now is 382.8 secs total energy = -292.83415084 Ry Harris-Foulkes estimate = -292.83547410 Ry estimated scf accuracy < 0.00627069 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 3.9 total cpu time spent up to now is 469.8 secs total energy = -292.83499215 Ry Harris-Foulkes estimate = -292.83502419 Ry estimated scf accuracy < 0.00018656 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-07, avg # of iterations = 3.7 total cpu time spent up to now is 568.0 secs total energy = -292.83503945 Ry Harris-Foulkes estimate = -292.83504031 Ry estimated scf accuracy < 0.00000873 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 3.2 total cpu time spent up to now is 658.8 secs total energy = -292.83504322 Ry Harris-Foulkes estimate = -292.83504314 Ry estimated scf accuracy < 0.00000141 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 2.1 total cpu time spent up to now is 739.8 secs total energy = -292.83504363 Ry Harris-Foulkes estimate = -292.83504352 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 3.4 total cpu time spent up to now is 836.7 secs total energy = -292.83504368 Ry Harris-Foulkes estimate = -292.83504368 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 923.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18831 PWs) bands (ev): -95.4500 -95.4500 -27.0186 -27.0186 -26.9927 -26.9927 -26.9771 -26.9771 -26.9541 -26.9541 -10.7652 -10.7652 -10.7135 -10.7135 -10.6956 -10.6956 -10.5871 -10.5871 -10.5050 -10.5050 -10.4955 -10.4955 -10.4618 -10.4618 -10.4325 -10.4325 -10.4020 -10.4020 -10.3919 -10.3919 -10.3246 -10.3246 -10.3035 -10.3035 -5.0582 -5.0582 -4.7324 -4.7324 1.0118 1.0118 2.3259 2.3259 2.5061 2.5061 2.5280 2.5280 3.3109 3.3109 3.3409 3.3409 4.5303 4.5303 6.5531 6.5531 6.5572 6.5572 6.8077 6.8077 7.0019 7.0019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3778 ( 18807 PWs) bands (ev): -95.4500 -95.4500 -27.0146 -27.0146 -26.9933 -26.9933 -26.9765 -26.9765 -26.9576 -26.9576 -10.7595 -10.7595 -10.7311 -10.7311 -10.7082 -10.7082 -10.6121 -10.6121 -10.5073 -10.5073 -10.4960 -10.4960 -10.4617 -10.4617 -10.4386 -10.4386 -10.3807 -10.3807 -10.3645 -10.3645 -10.3313 -10.3313 -10.3139 -10.3139 -5.0007 -5.0007 -4.7139 -4.7139 1.0797 1.0797 2.1769 2.1769 2.3505 2.3505 2.5563 2.5563 3.1429 3.1429 3.3406 3.3406 5.2016 5.2016 5.9995 5.9995 6.6385 6.6385 7.0433 7.0433 7.2772 7.2772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7556 ( 18818 PWs) bands (ev): -95.4500 -95.4500 -27.0064 -27.0064 -26.9953 -26.9953 -26.9753 -26.9753 -26.9645 -26.9645 -10.7617 -10.7617 -10.7508 -10.7508 -10.7077 -10.7077 -10.6646 -10.6646 -10.5213 -10.5213 -10.4929 -10.4929 -10.4496 -10.4496 -10.4232 -10.4232 -10.3872 -10.3872 -10.3470 -10.3470 -10.3312 -10.3312 -10.3101 -10.3101 -4.9087 -4.9087 -4.6838 -4.6838 1.1891 1.1891 1.8709 1.8709 2.3712 2.3712 2.6204 2.6204 2.9040 2.9040 3.3625 3.3625 5.4437 5.4437 6.1237 6.1237 6.7536 6.7536 6.8888 6.8888 7.2352 7.2352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3381-0.1686 ( 18807 PWs) bands (ev): -95.4500 -95.4500 -27.0146 -27.0146 -26.9933 -26.9933 -26.9765 -26.9765 -26.9576 -26.9576 -10.7595 -10.7595 -10.7311 -10.7311 -10.7082 -10.7082 -10.6121 -10.6121 -10.5073 -10.5073 -10.4960 -10.4960 -10.4617 -10.4617 -10.4386 -10.4386 -10.3807 -10.3807 -10.3645 -10.3645 -10.3313 -10.3313 -10.3139 -10.3139 -5.0007 -5.0007 -4.7139 -4.7139 1.0797 1.0797 2.1769 2.1769 2.3505 2.3505 2.5563 2.5563 3.1429 3.1429 3.3406 3.3406 5.2016 5.2016 5.9995 5.9995 6.6385 6.6385 7.0433 7.0433 7.2772 7.2772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3381 0.2092 ( 18804 PWs) bands (ev): -95.4500 -95.4500 -27.0145 -27.0145 -26.9937 -26.9937 -26.9763 -26.9763 -26.9576 -26.9576 -10.7613 -10.7613 -10.7323 -10.7323 -10.7020 -10.7020 -10.6158 -10.6158 -10.5085 -10.5085 -10.4922 -10.4922 -10.4582 -10.4582 -10.4396 -10.4396 -10.3935 -10.3935 -10.3556 -10.3556 -10.3395 -10.3395 -10.3064 -10.3064 -4.9944 -4.9944 -4.7209 -4.7209 1.1017 1.1017 2.1413 2.1413 2.3532 2.3532 2.5612 2.5612 3.1194 3.1194 3.3384 3.3384 5.2728 5.2728 6.0829 6.0829 6.5243 6.5243 6.9578 6.9578 7.2989 7.2989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3381 0.5870 ( 18813 PWs) bands (ev): -95.4500 -95.4500 -27.0082 -27.0082 -26.9948 -26.9948 -26.9756 -26.9756 -26.9629 -26.9629 -10.7585 -10.7585 -10.7436 -10.7436 -10.7131 -10.7131 -10.6576 -10.6576 -10.5235 -10.5235 -10.4781 -10.4781 -10.4614 -10.4614 -10.4236 -10.4236 -10.3902 -10.3902 -10.3533 -10.3533 -10.3251 -10.3251 -10.3112 -10.3112 -4.9185 -4.9185 -4.6986 -4.6986 1.2043 1.2043 1.9663 1.9663 2.3472 2.3472 2.5192 2.5192 2.9577 2.9577 3.2844 3.2844 5.6584 5.6584 6.2688 6.2688 6.4344 6.4344 6.7440 6.7440 7.5736 7.5736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3381-0.9243 ( 18821 PWs) bands (ev): -95.4500 -95.4500 -27.0024 -27.0024 -26.9971 -26.9971 -26.9737 -26.9737 -26.9681 -26.9681 -10.7608 -10.7608 -10.7501 -10.7501 -10.7101 -10.7101 -10.6867 -10.6867 -10.5315 -10.5315 -10.4766 -10.4766 -10.4434 -10.4434 -10.4346 -10.4346 -10.3914 -10.3914 -10.3366 -10.3366 -10.3262 -10.3262 -10.3117 -10.3117 -4.8796 -4.8796 -4.6771 -4.6771 1.2471 1.2471 1.9698 1.9698 2.3301 2.3301 2.4357 2.4357 2.9425 2.9425 3.2042 3.2042 5.5432 5.5432 6.2945 6.2945 6.5911 6.5911 6.8054 6.8054 7.2998 7.2998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3381-0.5465 ( 18823 PWs) bands (ev): -95.4500 -95.4500 -27.0085 -27.0085 -26.9945 -26.9945 -26.9754 -26.9754 -26.9632 -26.9632 -10.7584 -10.7584 -10.7464 -10.7464 -10.7170 -10.7170 -10.6505 -10.6505 -10.5191 -10.5191 -10.4812 -10.4812 -10.4625 -10.4625 -10.4293 -10.4293 -10.3856 -10.3856 -10.3446 -10.3446 -10.3313 -10.3313 -10.3132 -10.3132 -4.9295 -4.9295 -4.6868 -4.6868 1.1701 1.1701 1.9940 1.9940 2.3546 2.3546 2.5157 2.5157 2.9983 2.9983 3.2904 3.2904 5.5207 5.5207 6.2440 6.2440 6.4142 6.4142 6.9447 6.9447 7.4250 7.4250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6762-0.3373 ( 18818 PWs) bands (ev): -95.4500 -95.4500 -27.0064 -27.0064 -26.9953 -26.9953 -26.9753 -26.9753 -26.9645 -26.9645 -10.7617 -10.7617 -10.7508 -10.7508 -10.7077 -10.7077 -10.6646 -10.6646 -10.5213 -10.5213 -10.4929 -10.4929 -10.4496 -10.4496 -10.4232 -10.4232 -10.3872 -10.3872 -10.3470 -10.3470 -10.3312 -10.3312 -10.3101 -10.3101 -4.9087 -4.9087 -4.6838 -4.6838 1.1891 1.1891 1.8709 1.8709 2.3712 2.3712 2.6204 2.6204 2.9040 2.9040 3.3625 3.3625 5.4437 5.4437 6.1237 6.1237 6.7536 6.7536 6.8888 6.8888 7.2352 7.2352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6762 0.0405 ( 18813 PWs) bands (ev): -95.4500 -95.4500 -27.0082 -27.0082 -26.9948 -26.9948 -26.9756 -26.9756 -26.9629 -26.9629 -10.7585 -10.7585 -10.7436 -10.7436 -10.7131 -10.7131 -10.6576 -10.6576 -10.5235 -10.5235 -10.4781 -10.4781 -10.4614 -10.4614 -10.4236 -10.4236 -10.3902 -10.3902 -10.3533 -10.3533 -10.3251 -10.3251 -10.3112 -10.3112 -4.9185 -4.9185 -4.6986 -4.6986 1.2043 1.2043 1.9663 1.9663 2.3472 2.3472 2.5192 2.5192 2.9577 2.9577 3.2844 3.2844 5.6584 5.6584 6.2688 6.2688 6.4344 6.4344 6.7440 6.7440 7.5736 7.5736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6762 0.4183 ( 18834 PWs) bands (ev): -95.4500 -95.4500 -27.0065 -27.0065 -26.9952 -26.9952 -26.9751 -26.9751 -26.9647 -26.9647 -10.7597 -10.7597 -10.7364 -10.7364 -10.7132 -10.7132 -10.6796 -10.6796 -10.5212 -10.5212 -10.4841 -10.4841 -10.4565 -10.4565 -10.4064 -10.4064 -10.3922 -10.3922 -10.3737 -10.3737 -10.3276 -10.3276 -10.2967 -10.2967 -4.8917 -4.8917 -4.7026 -4.7026 1.2696 1.2696 1.8407 1.8407 2.3251 2.3251 2.6321 2.6321 2.8040 2.8040 3.3591 3.3591 5.7003 5.7003 6.1420 6.1420 6.4852 6.4852 7.0582 7.0582 7.1535 7.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6762-1.0929 ( 18833 PWs) bands (ev): -95.4500 -95.4500 -27.0025 -27.0025 -26.9971 -26.9971 -26.9732 -26.9732 -26.9685 -26.9685 -10.7539 -10.7539 -10.7446 -10.7446 -10.7128 -10.7128 -10.6981 -10.6981 -10.5340 -10.5340 -10.4766 -10.4766 -10.4446 -10.4446 -10.4286 -10.4286 -10.3875 -10.3875 -10.3464 -10.3464 -10.3277 -10.3277 -10.3050 -10.3050 -4.8687 -4.8687 -4.6891 -4.6891 1.2974 1.2974 1.9422 1.9422 2.3326 2.3326 2.4230 2.4230 2.8615 2.8615 3.2208 3.2208 5.8568 5.8568 6.1499 6.1499 6.2104 6.2104 7.1910 7.1910 7.2909 7.2909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6762-0.7151 ( 18821 PWs) bands (ev): -95.4500 -95.4500 -27.0024 -27.0024 -26.9971 -26.9971 -26.9737 -26.9737 -26.9681 -26.9681 -10.7608 -10.7608 -10.7501 -10.7501 -10.7101 -10.7101 -10.6867 -10.6867 -10.5315 -10.5315 -10.4766 -10.4766 -10.4434 -10.4434 -10.4346 -10.4346 -10.3914 -10.3914 -10.3366 -10.3366 -10.3262 -10.3262 -10.3117 -10.3117 -4.8796 -4.8796 -4.6771 -4.6771 1.2471 1.2471 1.9698 1.9698 2.3301 2.3301 2.4357 2.4357 2.9425 2.9425 3.2042 3.2042 5.5432 5.5432 6.2945 6.2945 6.5911 6.5911 6.8054 6.8054 7.2998 7.2998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2726-0.1686 ( 18807 PWs) bands (ev): -95.4500 -95.4500 -27.0146 -27.0146 -26.9933 -26.9933 -26.9765 -26.9765 -26.9576 -26.9576 -10.7595 -10.7595 -10.7311 -10.7311 -10.7082 -10.7082 -10.6121 -10.6121 -10.5073 -10.5073 -10.4960 -10.4960 -10.4617 -10.4617 -10.4386 -10.4386 -10.3807 -10.3807 -10.3645 -10.3645 -10.3313 -10.3313 -10.3139 -10.3139 -5.0007 -5.0007 -4.7139 -4.7139 1.0797 1.0797 2.1769 2.1769 2.3505 2.3505 2.5563 2.5563 3.1429 3.1429 3.3406 3.3406 5.2016 5.2016 5.9995 5.9995 6.6385 6.6385 7.0433 7.0433 7.2772 7.2772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2726 0.2092 ( 18804 PWs) bands (ev): -95.4500 -95.4500 -27.0145 -27.0145 -26.9937 -26.9937 -26.9763 -26.9763 -26.9576 -26.9576 -10.7613 -10.7613 -10.7323 -10.7323 -10.7020 -10.7020 -10.6158 -10.6158 -10.5085 -10.5085 -10.4922 -10.4922 -10.4582 -10.4582 -10.4396 -10.4396 -10.3935 -10.3935 -10.3556 -10.3556 -10.3395 -10.3395 -10.3064 -10.3064 -4.9944 -4.9944 -4.7209 -4.7209 1.1017 1.1017 2.1413 2.1413 2.3532 2.3532 2.5612 2.5612 3.1194 3.1194 3.3384 3.3384 5.2728 5.2728 6.0829 6.0829 6.5243 6.5243 6.9578 6.9578 7.2989 7.2989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2726 0.5870 ( 18813 PWs) bands (ev): -95.4500 -95.4500 -27.0082 -27.0082 -26.9948 -26.9948 -26.9756 -26.9756 -26.9629 -26.9629 -10.7585 -10.7585 -10.7436 -10.7436 -10.7131 -10.7131 -10.6576 -10.6576 -10.5235 -10.5235 -10.4781 -10.4781 -10.4614 -10.4614 -10.4236 -10.4236 -10.3902 -10.3902 -10.3533 -10.3533 -10.3251 -10.3251 -10.3112 -10.3112 -4.9185 -4.9185 -4.6986 -4.6986 1.2043 1.2043 1.9663 1.9663 2.3472 2.3472 2.5192 2.5192 2.9577 2.9577 3.2844 3.2844 5.6584 5.6584 6.2688 6.2688 6.4344 6.4344 6.7440 6.7440 7.5736 7.5736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2726-0.9243 ( 18821 PWs) bands (ev): -95.4500 -95.4500 -27.0024 -27.0024 -26.9971 -26.9971 -26.9737 -26.9737 -26.9681 -26.9681 -10.7608 -10.7608 -10.7501 -10.7501 -10.7101 -10.7101 -10.6867 -10.6867 -10.5315 -10.5315 -10.4766 -10.4766 -10.4434 -10.4434 -10.4346 -10.4346 -10.3914 -10.3914 -10.3366 -10.3366 -10.3262 -10.3262 -10.3117 -10.3117 -4.8796 -4.8796 -4.6771 -4.6771 1.2471 1.2471 1.9698 1.9698 2.3301 2.3301 2.4357 2.4357 2.9425 2.9425 3.2042 3.2042 5.5432 5.5432 6.2945 6.2945 6.5911 6.5911 6.8054 6.8054 7.2998 7.2998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2726-0.5465 ( 18823 PWs) bands (ev): -95.4500 -95.4500 -27.0085 -27.0085 -26.9945 -26.9945 -26.9754 -26.9754 -26.9632 -26.9632 -10.7584 -10.7584 -10.7464 -10.7464 -10.7170 -10.7170 -10.6505 -10.6505 -10.5191 -10.5191 -10.4812 -10.4812 -10.4625 -10.4625 -10.4293 -10.4293 -10.3856 -10.3856 -10.3446 -10.3446 -10.3313 -10.3313 -10.3132 -10.3132 -4.9295 -4.9295 -4.6868 -4.6868 1.1701 1.1701 1.9940 1.9940 2.3546 2.3546 2.5157 2.5157 2.9983 2.9983 3.2904 3.2904 5.5207 5.5207 6.2440 6.2440 6.4142 6.4142 6.9447 6.9447 7.4250 7.4250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0655-0.3373 ( 18804 PWs) bands (ev): -95.4500 -95.4500 -27.0145 -27.0145 -26.9937 -26.9937 -26.9763 -26.9763 -26.9576 -26.9576 -10.7613 -10.7613 -10.7323 -10.7323 -10.7020 -10.7020 -10.6158 -10.6158 -10.5085 -10.5085 -10.4922 -10.4922 -10.4582 -10.4582 -10.4396 -10.4396 -10.3935 -10.3935 -10.3556 -10.3556 -10.3395 -10.3395 -10.3064 -10.3064 -4.9944 -4.9944 -4.7209 -4.7209 1.1017 1.1017 2.1413 2.1413 2.3532 2.3532 2.5612 2.5612 3.1194 3.1194 3.3384 3.3384 5.2728 5.2728 6.0829 6.0829 6.5243 6.5243 6.9578 6.9578 7.2989 7.2989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0655 0.0405 ( 18834 PWs) bands (ev): -95.4500 -95.4500 -27.0176 -27.0176 -26.9950 -26.9950 -26.9755 -26.9755 -26.9542 -26.9542 -10.7635 -10.7635 -10.7268 -10.7268 -10.6763 -10.6763 -10.5948 -10.5948 -10.5050 -10.5050 -10.4906 -10.4906 -10.4716 -10.4716 -10.4272 -10.4272 -10.4153 -10.4153 -10.3673 -10.3673 -10.3324 -10.3324 -10.3077 -10.3077 -5.0377 -5.0377 -4.7544 -4.7544 1.0685 1.0685 2.1893 2.1893 2.5176 2.5176 2.5409 2.5409 3.2898 3.2898 3.3189 3.3189 4.7577 4.7577 6.4353 6.4353 6.5609 6.5609 6.5653 6.5653 7.1798 7.1798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0655 0.4183 ( 18821 PWs) bands (ev): -95.4500 -95.4500 -27.0136 -27.0136 -26.9954 -26.9954 -26.9755 -26.9755 -26.9575 -26.9575 -10.7585 -10.7585 -10.7385 -10.7385 -10.6905 -10.6905 -10.6236 -10.6236 -10.5131 -10.5131 -10.4919 -10.4919 -10.4659 -10.4659 -10.4196 -10.4196 -10.4020 -10.4020 -10.3556 -10.3556 -10.3303 -10.3303 -10.3159 -10.3159 -4.9749 -4.9749 -4.7415 -4.7415 1.1496 1.1496 2.0848 2.0848 2.3211 2.3211 2.5711 2.5711 3.1126 3.1126 3.3136 3.3136 5.5188 5.5188 5.9952 5.9952 6.6819 6.6819 6.8021 6.8021 7.0576 7.0576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0655-1.0929 ( 18820 PWs) bands (ev): -95.4500 -95.4500 -27.0061 -27.0061 -26.9956 -26.9956 -26.9757 -26.9757 -26.9642 -26.9642 -10.7583 -10.7583 -10.7471 -10.7471 -10.7055 -10.7055 -10.6752 -10.6752 -10.5219 -10.5219 -10.4963 -10.4963 -10.4417 -10.4417 -10.4210 -10.4210 -10.3918 -10.3918 -10.3497 -10.3497 -10.3336 -10.3336 -10.3051 -10.3051 -4.8947 -4.8947 -4.6988 -4.6988 1.2253 1.2253 1.9141 1.9141 2.2481 2.2481 2.6286 2.6286 2.9002 2.9002 3.3518 3.3518 5.5720 5.5720 6.2408 6.2408 6.5996 6.5996 6.6884 6.6884 7.3511 7.3511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0655-0.7151 ( 18831 PWs) bands (ev): -95.4500 -95.4500 -27.0066 -27.0066 -26.9951 -26.9951 -26.9750 -26.9750 -26.9648 -26.9648 -10.7636 -10.7636 -10.7424 -10.7424 -10.7146 -10.7146 -10.6657 -10.6657 -10.5166 -10.5166 -10.4944 -10.4944 -10.4504 -10.4504 -10.4189 -10.4189 -10.3902 -10.3902 -10.3572 -10.3572 -10.3305 -10.3305 -10.3025 -10.3025 -4.9071 -4.9071 -4.6858 -4.6858 1.2052 1.2052 1.8869 1.8869 2.3265 2.3265 2.6223 2.6223 2.8910 2.8910 3.3670 3.3670 5.4711 5.4711 6.1972 6.1972 6.6055 6.6055 6.9322 6.9322 7.2490 7.2490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4036-0.5059 ( 18813 PWs) bands (ev): -95.4500 -95.4500 -27.0082 -27.0082 -26.9948 -26.9948 -26.9756 -26.9756 -26.9629 -26.9629 -10.7585 -10.7585 -10.7436 -10.7436 -10.7131 -10.7131 -10.6576 -10.6576 -10.5235 -10.5235 -10.4781 -10.4781 -10.4614 -10.4614 -10.4236 -10.4236 -10.3902 -10.3902 -10.3533 -10.3533 -10.3251 -10.3251 -10.3112 -10.3112 -4.9185 -4.9185 -4.6986 -4.6986 1.2043 1.2043 1.9663 1.9663 2.3472 2.3472 2.5192 2.5192 2.9577 2.9577 3.2844 3.2844 5.6584 5.6584 6.2688 6.2688 6.4344 6.4344 6.7440 6.7440 7.5736 7.5736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4036-0.1281 ( 18821 PWs) bands (ev): -95.4500 -95.4500 -27.0136 -27.0136 -26.9954 -26.9954 -26.9755 -26.9755 -26.9575 -26.9575 -10.7585 -10.7585 -10.7385 -10.7385 -10.6905 -10.6905 -10.6236 -10.6236 -10.5131 -10.5131 -10.4919 -10.4919 -10.4659 -10.4659 -10.4196 -10.4196 -10.4020 -10.4020 -10.3556 -10.3556 -10.3303 -10.3303 -10.3159 -10.3159 -4.9749 -4.9749 -4.7415 -4.7415 1.1496 1.1496 2.0848 2.0848 2.3211 2.3211 2.5711 2.5711 3.1126 3.1126 3.3136 3.3136 5.5188 5.5188 5.9952 5.9952 6.6819 6.6819 6.8021 6.8021 7.0576 7.0576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4036 0.2497 ( 18805 PWs) bands (ev): -95.4500 -95.4500 -27.0132 -27.0132 -26.9961 -26.9961 -26.9752 -26.9752 -26.9575 -26.9575 -10.7615 -10.7615 -10.7381 -10.7381 -10.6793 -10.6793 -10.6327 -10.6327 -10.5130 -10.5130 -10.4896 -10.4896 -10.4558 -10.4558 -10.4310 -10.4310 -10.4023 -10.4023 -10.3649 -10.3649 -10.3313 -10.3313 -10.3059 -10.3059 -4.9617 -4.9617 -4.7557 -4.7557 1.1935 1.1935 2.0185 2.0185 2.3262 2.3262 2.5795 2.5795 3.0798 3.0798 3.3095 3.3095 5.6541 5.6541 6.1416 6.1416 6.4994 6.4994 6.7923 6.7924 6.9120 6.9120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4036-1.2616 ( 18817 PWs) bands (ev): -95.4500 -95.4500 -27.0077 -27.0077 -26.9954 -26.9954 -26.9759 -26.9759 -26.9626 -26.9626 -10.7579 -10.7579 -10.7402 -10.7402 -10.7026 -10.7026 -10.6728 -10.6728 -10.5268 -10.5268 -10.4855 -10.4855 -10.4457 -10.4457 -10.4193 -10.4193 -10.3969 -10.3969 -10.3631 -10.3631 -10.3215 -10.3215 -10.3070 -10.3070 -4.8979 -4.8979 -4.7205 -4.7205 1.2578 1.2578 2.0120 2.0120 2.1969 2.1969 2.5307 2.5307 2.9531 2.9531 3.2673 3.2673 5.9170 5.9170 6.2172 6.2172 6.4158 6.4158 6.8040 6.8040 7.2039 7.2039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4036-0.8838 ( 18836 PWs) bands (ev): -95.4500 -95.4500 -27.0025 -27.0025 -26.9971 -26.9971 -26.9734 -26.9734 -26.9683 -26.9683 -10.7556 -10.7556 -10.7481 -10.7481 -10.7128 -10.7128 -10.6922 -10.6922 -10.5321 -10.5321 -10.4803 -10.4803 -10.4417 -10.4417 -10.4289 -10.4289 -10.3909 -10.3909 -10.3437 -10.3437 -10.3258 -10.3258 -10.3076 -10.3076 -4.8731 -4.8731 -4.6844 -4.6844 1.2736 1.2736 1.9928 1.9928 2.2657 2.2657 2.4382 2.4382 2.9204 2.9204 3.2079 3.2079 5.6878 5.6878 6.2437 6.2437 6.3413 6.3413 7.1142 7.1142 7.1974 7.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9488 0.1686 ( 18821 PWs) bands (ev): -95.4500 -95.4500 -27.0024 -27.0024 -26.9971 -26.9971 -26.9737 -26.9737 -26.9681 -26.9681 -10.7608 -10.7608 -10.7501 -10.7501 -10.7101 -10.7101 -10.6867 -10.6867 -10.5315 -10.5315 -10.4766 -10.4766 -10.4434 -10.4434 -10.4346 -10.4346 -10.3914 -10.3914 -10.3366 -10.3366 -10.3262 -10.3262 -10.3117 -10.3117 -4.8796 -4.8796 -4.6771 -4.6771 1.2471 1.2471 1.9698 1.9698 2.3301 2.3301 2.4357 2.4357 2.9425 2.9425 3.2042 3.2042 5.5432 5.5432 6.2945 6.2945 6.5911 6.5911 6.8054 6.8054 7.2998 7.2998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9488 0.5465 ( 18820 PWs) bands (ev): -95.4500 -95.4500 -27.0061 -27.0061 -26.9956 -26.9956 -26.9757 -26.9757 -26.9642 -26.9642 -10.7583 -10.7583 -10.7471 -10.7471 -10.7055 -10.7055 -10.6752 -10.6752 -10.5219 -10.5219 -10.4963 -10.4963 -10.4417 -10.4417 -10.4210 -10.4210 -10.3918 -10.3918 -10.3497 -10.3497 -10.3336 -10.3336 -10.3051 -10.3051 -4.8947 -4.8947 -4.6988 -4.6988 1.2253 1.2253 1.9141 1.9141 2.2481 2.2481 2.6286 2.6286 2.9002 2.9002 3.3518 3.3518 5.5720 5.5720 6.2408 6.2408 6.5996 6.5996 6.6884 6.6884 7.3511 7.3511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9488 0.9243 ( 18817 PWs) bands (ev): -95.4500 -95.4500 -27.0077 -27.0077 -26.9954 -26.9954 -26.9759 -26.9759 -26.9626 -26.9626 -10.7579 -10.7579 -10.7402 -10.7402 -10.7026 -10.7026 -10.6728 -10.6728 -10.5268 -10.5268 -10.4855 -10.4855 -10.4457 -10.4457 -10.4193 -10.4193 -10.3969 -10.3969 -10.3631 -10.3631 -10.3215 -10.3215 -10.3070 -10.3070 -4.8979 -4.8979 -4.7205 -4.7205 1.2578 1.2578 2.0120 2.0120 2.1969 2.1969 2.5307 2.5307 2.9531 2.9531 3.2673 3.2673 5.9170 5.9170 6.2172 6.2172 6.4158 6.4158 6.8040 6.8040 7.2039 7.2039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9488-0.5870 ( 18818 PWs) bands (ev): -95.4500 -95.4500 -27.0062 -27.0062 -26.9955 -26.9955 -26.9755 -26.9755 -26.9643 -26.9643 -10.7575 -10.7575 -10.7377 -10.7377 -10.7054 -10.7054 -10.6880 -10.6880 -10.5217 -10.5217 -10.4927 -10.4927 -10.4437 -10.4437 -10.4124 -10.4124 -10.3936 -10.3936 -10.3680 -10.3680 -10.3286 -10.3286 -10.2979 -10.2979 -4.8828 -4.8828 -4.7119 -4.7119 1.2763 1.2763 1.9063 1.9063 2.2019 2.2019 2.6360 2.6360 2.8458 2.8458 3.3495 3.3495 5.7602 5.7602 6.1541 6.1541 6.5269 6.5269 6.7755 6.7755 7.3734 7.3734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9488-0.2092 ( 18836 PWs) bands (ev): -95.4500 -95.4500 -27.0025 -27.0025 -26.9971 -26.9971 -26.9734 -26.9734 -26.9683 -26.9683 -10.7556 -10.7556 -10.7481 -10.7481 -10.7128 -10.7128 -10.6922 -10.6922 -10.5321 -10.5321 -10.4803 -10.4803 -10.4417 -10.4417 -10.4289 -10.4289 -10.3909 -10.3909 -10.3437 -10.3437 -10.3258 -10.3258 -10.3076 -10.3076 -4.8731 -4.8731 -4.6844 -4.6844 1.2736 1.2736 1.9928 1.9928 2.2657 2.2657 2.4382 2.4382 2.9204 2.9204 3.2079 3.2079 5.6878 5.6878 6.2437 6.2437 6.3413 6.3413 7.1142 7.1142 7.1974 7.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6107-0.0000 ( 18823 PWs) bands (ev): -95.4500 -95.4500 -27.0085 -27.0085 -26.9945 -26.9945 -26.9754 -26.9754 -26.9632 -26.9632 -10.7584 -10.7584 -10.7464 -10.7464 -10.7170 -10.7170 -10.6505 -10.6505 -10.5191 -10.5191 -10.4812 -10.4812 -10.4625 -10.4625 -10.4293 -10.4293 -10.3856 -10.3856 -10.3446 -10.3446 -10.3313 -10.3313 -10.3132 -10.3132 -4.9295 -4.9295 -4.6868 -4.6868 1.1701 1.1701 1.9940 1.9940 2.3546 2.3546 2.5157 2.5157 2.9983 2.9983 3.2904 3.2904 5.5207 5.5207 6.2440 6.2440 6.4142 6.4142 6.9447 6.9447 7.4250 7.4250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6107 0.3778 ( 18831 PWs) bands (ev): -95.4500 -95.4500 -27.0066 -27.0066 -26.9951 -26.9951 -26.9750 -26.9750 -26.9648 -26.9648 -10.7636 -10.7636 -10.7424 -10.7424 -10.7146 -10.7146 -10.6657 -10.6657 -10.5166 -10.5166 -10.4944 -10.4944 -10.4504 -10.4504 -10.4189 -10.4189 -10.3902 -10.3902 -10.3572 -10.3572 -10.3305 -10.3305 -10.3025 -10.3025 -4.9071 -4.9071 -4.6858 -4.6858 1.2052 1.2052 1.8869 1.8869 2.3265 2.3265 2.6223 2.6223 2.8910 2.8910 3.3670 3.3670 5.4711 5.4711 6.1972 6.1972 6.6055 6.6055 6.9322 6.9322 7.2490 7.2490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6107 0.7556 ( 18836 PWs) bands (ev): -95.4500 -95.4500 -27.0025 -27.0025 -26.9971 -26.9971 -26.9734 -26.9734 -26.9683 -26.9683 -10.7556 -10.7556 -10.7481 -10.7481 -10.7128 -10.7128 -10.6922 -10.6922 -10.5321 -10.5321 -10.4803 -10.4803 -10.4417 -10.4417 -10.4289 -10.4289 -10.3909 -10.3909 -10.3437 -10.3437 -10.3258 -10.3258 -10.3076 -10.3076 -4.8731 -4.8731 -4.6844 -4.6844 1.2736 1.2736 1.9928 1.9928 2.2657 2.2657 2.4382 2.4382 2.9204 2.9204 3.2079 3.2079 5.6878 5.6878 6.2437 6.2437 6.3413 6.3413 7.1142 7.1142 7.1974 7.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6107-0.7556 ( 18836 PWs) bands (ev): -95.4500 -95.4500 -27.0025 -27.0025 -26.9971 -26.9971 -26.9734 -26.9734 -26.9683 -26.9683 -10.7556 -10.7556 -10.7481 -10.7481 -10.7128 -10.7128 -10.6922 -10.6922 -10.5321 -10.5321 -10.4803 -10.4803 -10.4417 -10.4417 -10.4289 -10.4289 -10.3909 -10.3909 -10.3437 -10.3437 -10.3258 -10.3258 -10.3076 -10.3076 -4.8731 -4.8731 -4.6844 -4.6844 1.2736 1.2736 1.9928 1.9928 2.2657 2.2657 2.4382 2.4382 2.9204 2.9204 3.2079 3.2079 5.6878 5.6878 6.2437 6.2437 6.3413 6.3413 7.1142 7.1142 7.1974 7.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6107-0.3778 ( 18831 PWs) bands (ev): -95.4500 -95.4500 -27.0066 -27.0066 -26.9951 -26.9951 -26.9750 -26.9750 -26.9648 -26.9648 -10.7636 -10.7636 -10.7424 -10.7424 -10.7146 -10.7146 -10.6657 -10.6657 -10.5166 -10.5166 -10.4944 -10.4944 -10.4504 -10.4504 -10.4189 -10.4189 -10.3902 -10.3902 -10.3572 -10.3572 -10.3305 -10.3305 -10.3025 -10.3025 -4.9071 -4.9071 -4.6858 -4.6858 1.2052 1.2052 1.8869 1.8869 2.3265 2.3265 2.6223 2.6223 2.8910 2.8910 3.3670 3.3670 5.4711 5.4711 6.1972 6.1972 6.6055 6.6055 6.9322 6.9322 7.2490 7.2490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5452-0.3373 ( 18818 PWs) bands (ev): -95.4500 -95.4500 -27.0064 -27.0064 -26.9953 -26.9953 -26.9753 -26.9753 -26.9645 -26.9645 -10.7617 -10.7617 -10.7508 -10.7508 -10.7077 -10.7077 -10.6646 -10.6646 -10.5213 -10.5213 -10.4929 -10.4929 -10.4496 -10.4496 -10.4232 -10.4232 -10.3872 -10.3872 -10.3470 -10.3470 -10.3312 -10.3312 -10.3101 -10.3101 -4.9087 -4.9087 -4.6838 -4.6838 1.1891 1.1891 1.8709 1.8709 2.3712 2.3712 2.6204 2.6204 2.9040 2.9040 3.3625 3.3625 5.4437 5.4437 6.1237 6.1237 6.7536 6.7536 6.8888 6.8888 7.2352 7.2352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5452 0.0405 ( 18813 PWs) bands (ev): -95.4500 -95.4500 -27.0082 -27.0082 -26.9948 -26.9948 -26.9756 -26.9756 -26.9629 -26.9629 -10.7585 -10.7585 -10.7436 -10.7436 -10.7131 -10.7131 -10.6576 -10.6576 -10.5235 -10.5235 -10.4781 -10.4781 -10.4614 -10.4614 -10.4236 -10.4236 -10.3902 -10.3902 -10.3533 -10.3533 -10.3251 -10.3251 -10.3112 -10.3112 -4.9185 -4.9185 -4.6986 -4.6986 1.2043 1.2043 1.9663 1.9663 2.3472 2.3472 2.5192 2.5192 2.9577 2.9577 3.2844 3.2844 5.6584 5.6584 6.2688 6.2688 6.4344 6.4344 6.7440 6.7440 7.5736 7.5736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5452 0.4183 ( 18834 PWs) bands (ev): -95.4500 -95.4500 -27.0065 -27.0065 -26.9952 -26.9952 -26.9751 -26.9751 -26.9647 -26.9647 -10.7597 -10.7597 -10.7364 -10.7364 -10.7132 -10.7132 -10.6796 -10.6796 -10.5212 -10.5212 -10.4841 -10.4841 -10.4565 -10.4565 -10.4064 -10.4064 -10.3922 -10.3922 -10.3737 -10.3737 -10.3276 -10.3276 -10.2967 -10.2967 -4.8917 -4.8917 -4.7026 -4.7026 1.2696 1.2696 1.8407 1.8407 2.3251 2.3251 2.6321 2.6321 2.8040 2.8040 3.3591 3.3591 5.7003 5.7003 6.1420 6.1420 6.4852 6.4852 7.0582 7.0582 7.1535 7.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5452-1.0929 ( 18833 PWs) bands (ev): -95.4500 -95.4500 -27.0025 -27.0025 -26.9971 -26.9971 -26.9732 -26.9732 -26.9685 -26.9685 -10.7539 -10.7539 -10.7446 -10.7446 -10.7128 -10.7128 -10.6981 -10.6981 -10.5340 -10.5340 -10.4766 -10.4766 -10.4446 -10.4446 -10.4286 -10.4286 -10.3875 -10.3875 -10.3464 -10.3464 -10.3277 -10.3277 -10.3050 -10.3050 -4.8687 -4.8687 -4.6891 -4.6891 1.2974 1.2974 1.9422 1.9422 2.3326 2.3326 2.4230 2.4230 2.8615 2.8615 3.2208 3.2208 5.8568 5.8568 6.1499 6.1499 6.2104 6.2104 7.1910 7.1910 7.2909 7.2909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5452-0.7151 ( 18821 PWs) bands (ev): -95.4500 -95.4500 -27.0024 -27.0024 -26.9971 -26.9971 -26.9737 -26.9737 -26.9681 -26.9681 -10.7608 -10.7608 -10.7501 -10.7501 -10.7101 -10.7101 -10.6867 -10.6867 -10.5315 -10.5315 -10.4766 -10.4766 -10.4434 -10.4434 -10.4346 -10.4346 -10.3914 -10.3914 -10.3366 -10.3366 -10.3262 -10.3262 -10.3117 -10.3117 -4.8796 -4.8796 -4.6771 -4.6771 1.2471 1.2471 1.9698 1.9698 2.3301 2.3301 2.4357 2.4357 2.9425 2.9425 3.2042 3.2042 5.5432 5.5432 6.2945 6.2945 6.5911 6.5911 6.8054 6.8054 7.2998 7.2998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2071-0.5059 ( 18813 PWs) bands (ev): -95.4500 -95.4500 -27.0082 -27.0082 -26.9948 -26.9948 -26.9756 -26.9756 -26.9629 -26.9629 -10.7585 -10.7585 -10.7436 -10.7436 -10.7131 -10.7131 -10.6576 -10.6576 -10.5235 -10.5235 -10.4781 -10.4781 -10.4614 -10.4614 -10.4236 -10.4236 -10.3902 -10.3902 -10.3533 -10.3533 -10.3251 -10.3251 -10.3112 -10.3112 -4.9185 -4.9185 -4.6986 -4.6986 1.2043 1.2043 1.9663 1.9663 2.3472 2.3472 2.5192 2.5192 2.9577 2.9577 3.2844 3.2844 5.6584 5.6584 6.2688 6.2688 6.4344 6.4344 6.7440 6.7440 7.5736 7.5736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2071-0.1281 ( 18821 PWs) bands (ev): -95.4500 -95.4500 -27.0136 -27.0136 -26.9954 -26.9954 -26.9755 -26.9755 -26.9575 -26.9575 -10.7585 -10.7585 -10.7385 -10.7385 -10.6905 -10.6905 -10.6236 -10.6236 -10.5131 -10.5131 -10.4919 -10.4919 -10.4659 -10.4659 -10.4196 -10.4196 -10.4020 -10.4020 -10.3556 -10.3556 -10.3303 -10.3303 -10.3159 -10.3159 -4.9749 -4.9749 -4.7415 -4.7415 1.1496 1.1496 2.0848 2.0848 2.3211 2.3211 2.5711 2.5711 3.1126 3.1126 3.3136 3.3136 5.5188 5.5188 5.9952 5.9952 6.6819 6.6819 6.8021 6.8021 7.0576 7.0576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2071 0.2497 ( 18805 PWs) bands (ev): -95.4500 -95.4500 -27.0132 -27.0132 -26.9961 -26.9961 -26.9752 -26.9752 -26.9575 -26.9575 -10.7615 -10.7615 -10.7381 -10.7381 -10.6793 -10.6793 -10.6327 -10.6327 -10.5130 -10.5130 -10.4896 -10.4896 -10.4558 -10.4558 -10.4310 -10.4310 -10.4023 -10.4023 -10.3649 -10.3649 -10.3313 -10.3313 -10.3059 -10.3059 -4.9617 -4.9617 -4.7557 -4.7557 1.1935 1.1935 2.0185 2.0185 2.3262 2.3262 2.5795 2.5795 3.0798 3.0798 3.3095 3.3095 5.6541 5.6541 6.1416 6.1416 6.4994 6.4994 6.7923 6.7923 6.9120 6.9120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2071-1.2616 ( 18817 PWs) bands (ev): -95.4500 -95.4500 -27.0077 -27.0077 -26.9954 -26.9954 -26.9759 -26.9759 -26.9626 -26.9626 -10.7579 -10.7579 -10.7402 -10.7402 -10.7026 -10.7026 -10.6728 -10.6728 -10.5268 -10.5268 -10.4855 -10.4855 -10.4457 -10.4457 -10.4193 -10.4193 -10.3969 -10.3969 -10.3631 -10.3631 -10.3215 -10.3215 -10.3070 -10.3070 -4.8979 -4.8979 -4.7205 -4.7205 1.2578 1.2578 2.0120 2.0120 2.1969 2.1969 2.5307 2.5307 2.9531 2.9531 3.2673 3.2673 5.9170 5.9170 6.2172 6.2172 6.4158 6.4158 6.8040 6.8040 7.2039 7.2039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2071-0.8838 ( 18836 PWs) bands (ev): -95.4500 -95.4500 -27.0025 -27.0025 -26.9971 -26.9971 -26.9734 -26.9734 -26.9683 -26.9683 -10.7556 -10.7556 -10.7481 -10.7481 -10.7128 -10.7128 -10.6922 -10.6922 -10.5321 -10.5321 -10.4803 -10.4803 -10.4417 -10.4417 -10.4289 -10.4289 -10.3909 -10.3909 -10.3437 -10.3437 -10.3258 -10.3258 -10.3076 -10.3076 -4.8731 -4.8731 -4.6844 -4.6844 1.2736 1.2736 1.9928 1.9928 2.2657 2.2657 2.4382 2.4382 2.9204 2.9204 3.2079 3.2079 5.6878 5.6878 6.2437 6.2437 6.3413 6.3413 7.1142 7.1142 7.1974 7.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1310-0.6746 ( 18834 PWs) bands (ev): -95.4500 -95.4500 -27.0065 -27.0065 -26.9952 -26.9952 -26.9751 -26.9751 -26.9647 -26.9647 -10.7597 -10.7597 -10.7364 -10.7364 -10.7132 -10.7132 -10.6796 -10.6796 -10.5212 -10.5212 -10.4841 -10.4841 -10.4565 -10.4565 -10.4064 -10.4064 -10.3922 -10.3922 -10.3737 -10.3737 -10.3276 -10.3276 -10.2967 -10.2967 -4.8917 -4.8917 -4.7026 -4.7026 1.2696 1.2696 1.8407 1.8407 2.3251 2.3251 2.6321 2.6321 2.8040 2.8040 3.3591 3.3591 5.7003 5.7003 6.1420 6.1420 6.4852 6.4852 7.0582 7.0582 7.1535 7.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1310-0.2968 ( 18805 PWs) bands (ev): -95.4500 -95.4500 -27.0132 -27.0132 -26.9961 -26.9961 -26.9752 -26.9752 -26.9575 -26.9575 -10.7615 -10.7615 -10.7381 -10.7381 -10.6793 -10.6793 -10.6327 -10.6327 -10.5130 -10.5130 -10.4896 -10.4896 -10.4558 -10.4558 -10.4310 -10.4310 -10.4023 -10.4023 -10.3649 -10.3649 -10.3313 -10.3313 -10.3059 -10.3059 -4.9617 -4.9617 -4.7557 -4.7557 1.1935 1.1935 2.0185 2.0185 2.3262 2.3262 2.5795 2.5795 3.0798 3.0798 3.3095 3.3095 5.6541 5.6541 6.1416 6.1416 6.4994 6.4994 6.7923 6.7924 6.9120 6.9120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1310 0.0810 ( 18748 PWs) bands (ev): -95.4500 -95.4500 -27.0158 -27.0158 -26.9986 -26.9986 -26.9735 -26.9735 -26.9545 -26.9545 -10.7597 -10.7597 -10.7390 -10.7390 -10.6487 -10.6487 -10.6139 -10.6139 -10.5049 -10.5049 -10.4807 -10.4807 -10.4764 -10.4764 -10.4545 -10.4545 -10.3871 -10.3871 -10.3525 -10.3525 -10.3425 -10.3425 -10.3195 -10.3195 -4.9952 -4.9952 -4.7992 -4.7992 1.1861 1.1861 1.9641 1.9641 2.5387 2.5387 2.5632 2.5632 3.2544 3.2544 3.2820 3.2820 5.2183 5.2183 5.9630 5.9630 6.5746 6.5746 6.5797 6.5797 7.2976 7.2977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1310-1.4302 ( 18813 PWs) bands (ev): -95.4500 -95.4500 -27.0126 -27.0126 -26.9972 -26.9972 -26.9748 -26.9748 -26.9575 -26.9575 -10.7599 -10.7599 -10.7406 -10.7406 -10.6688 -10.6688 -10.6423 -10.6423 -10.5139 -10.5139 -10.4937 -10.4937 -10.4513 -10.4513 -10.4337 -10.4337 -10.3918 -10.3918 -10.3735 -10.3735 -10.3223 -10.3223 -10.3137 -10.3137 -4.9455 -4.9455 -4.7726 -4.7726 1.2291 1.2291 1.9954 1.9954 2.2800 2.2800 2.5861 2.5861 3.0898 3.0898 3.2939 3.2939 5.8982 5.8982 6.0801 6.0801 6.4872 6.4872 6.5860 6.5860 6.9738 6.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1310-1.0524 ( 18818 PWs) bands (ev): -95.4500 -95.4500 -27.0062 -27.0062 -26.9955 -26.9955 -26.9755 -26.9755 -26.9643 -26.9643 -10.7575 -10.7575 -10.7377 -10.7377 -10.7054 -10.7054 -10.6880 -10.6880 -10.5217 -10.5217 -10.4927 -10.4927 -10.4437 -10.4437 -10.4124 -10.4124 -10.3936 -10.3936 -10.3680 -10.3680 -10.3286 -10.3286 -10.2979 -10.2979 -4.8828 -4.8828 -4.7119 -4.7119 1.2763 1.2763 1.9063 1.9063 2.2019 2.2019 2.6360 2.6360 2.8458 2.8458 3.3495 3.3495 5.7602 5.7602 6.1541 6.1541 6.5269 6.5269 6.7755 6.7755 7.3734 7.3734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2214-0.0000 ( 18833 PWs) bands (ev): -95.4500 -95.4500 -27.0025 -27.0025 -26.9971 -26.9971 -26.9732 -26.9732 -26.9685 -26.9685 -10.7539 -10.7539 -10.7446 -10.7446 -10.7128 -10.7128 -10.6981 -10.6981 -10.5340 -10.5340 -10.4766 -10.4766 -10.4446 -10.4446 -10.4286 -10.4286 -10.3875 -10.3875 -10.3464 -10.3464 -10.3277 -10.3277 -10.3050 -10.3050 -4.8687 -4.8687 -4.6891 -4.6891 1.2974 1.2974 1.9422 1.9422 2.3326 2.3326 2.4230 2.4230 2.8615 2.8615 3.2208 3.2208 5.8568 5.8568 6.1499 6.1499 6.2104 6.2104 7.1910 7.1910 7.2909 7.2909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2214 0.3778 ( 18817 PWs) bands (ev): -95.4500 -95.4500 -27.0077 -27.0077 -26.9954 -26.9954 -26.9759 -26.9759 -26.9626 -26.9626 -10.7579 -10.7579 -10.7402 -10.7402 -10.7026 -10.7026 -10.6728 -10.6728 -10.5268 -10.5268 -10.4855 -10.4855 -10.4457 -10.4457 -10.4193 -10.4193 -10.3969 -10.3969 -10.3631 -10.3631 -10.3215 -10.3215 -10.3070 -10.3070 -4.8979 -4.8979 -4.7205 -4.7205 1.2578 1.2578 2.0120 2.0120 2.1969 2.1969 2.5307 2.5307 2.9531 2.9531 3.2673 3.2673 5.9170 5.9170 6.2172 6.2172 6.4158 6.4158 6.8040 6.8040 7.2039 7.2039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2214 0.7556 ( 18813 PWs) bands (ev): -95.4500 -95.4500 -27.0126 -27.0126 -26.9972 -26.9972 -26.9748 -26.9748 -26.9575 -26.9575 -10.7599 -10.7599 -10.7406 -10.7406 -10.6688 -10.6688 -10.6423 -10.6423 -10.5139 -10.5139 -10.4937 -10.4937 -10.4513 -10.4513 -10.4337 -10.4337 -10.3918 -10.3918 -10.3735 -10.3735 -10.3223 -10.3223 -10.3137 -10.3137 -4.9455 -4.9455 -4.7726 -4.7726 1.2291 1.2291 1.9954 1.9954 2.2800 2.2800 2.5861 2.5861 3.0898 3.0898 3.2939 3.2939 5.8982 5.8982 6.0801 6.0801 6.4872 6.4872 6.5860 6.5860 6.9738 6.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2214-0.7556 ( 18813 PWs) bands (ev): -95.4500 -95.4500 -27.0126 -27.0126 -26.9972 -26.9972 -26.9748 -26.9748 -26.9575 -26.9575 -10.7599 -10.7599 -10.7406 -10.7406 -10.6688 -10.6688 -10.6423 -10.6423 -10.5139 -10.5139 -10.4937 -10.4937 -10.4513 -10.4513 -10.4337 -10.4337 -10.3918 -10.3918 -10.3735 -10.3735 -10.3223 -10.3223 -10.3137 -10.3137 -4.9455 -4.9455 -4.7726 -4.7726 1.2291 1.2291 1.9954 1.9954 2.2800 2.2800 2.5861 2.5861 3.0898 3.0898 3.2939 3.2939 5.8982 5.8982 6.0801 6.0801 6.4872 6.4872 6.5860 6.5860 6.9738 6.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2214-0.3778 ( 18817 PWs) bands (ev): -95.4500 -95.4500 -27.0077 -27.0077 -26.9954 -26.9954 -26.9759 -26.9759 -26.9626 -26.9626 -10.7579 -10.7579 -10.7402 -10.7402 -10.7026 -10.7026 -10.6728 -10.6728 -10.5268 -10.5268 -10.4855 -10.4855 -10.4457 -10.4457 -10.4193 -10.4193 -10.3969 -10.3969 -10.3631 -10.3631 -10.3215 -10.3215 -10.3070 -10.3070 -4.8979 -4.8979 -4.7205 -4.7205 1.2578 1.2578 2.0120 2.0120 2.1969 2.1969 2.5307 2.5307 2.9531 2.9531 3.2673 3.2673 5.9170 5.9170 6.2172 6.2172 6.4158 6.4158 6.8040 6.8040 7.2039 7.2039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8833-0.1686 ( 18821 PWs) bands (ev): -95.4500 -95.4500 -27.0024 -27.0024 -26.9971 -26.9971 -26.9737 -26.9737 -26.9681 -26.9681 -10.7608 -10.7608 -10.7501 -10.7501 -10.7101 -10.7101 -10.6867 -10.6867 -10.5315 -10.5315 -10.4766 -10.4766 -10.4434 -10.4434 -10.4346 -10.4346 -10.3914 -10.3914 -10.3366 -10.3366 -10.3262 -10.3262 -10.3117 -10.3117 -4.8796 -4.8796 -4.6771 -4.6771 1.2471 1.2471 1.9698 1.9698 2.3301 2.3301 2.4357 2.4357 2.9425 2.9425 3.2042 3.2042 5.5432 5.5432 6.2945 6.2945 6.5911 6.5911 6.8054 6.8054 7.2998 7.2998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8833 0.2092 ( 18836 PWs) bands (ev): -95.4500 -95.4500 -27.0025 -27.0025 -26.9971 -26.9971 -26.9734 -26.9734 -26.9683 -26.9683 -10.7556 -10.7556 -10.7481 -10.7481 -10.7128 -10.7128 -10.6922 -10.6922 -10.5321 -10.5321 -10.4803 -10.4803 -10.4417 -10.4417 -10.4289 -10.4289 -10.3909 -10.3909 -10.3437 -10.3437 -10.3258 -10.3258 -10.3076 -10.3076 -4.8731 -4.8731 -4.6844 -4.6844 1.2736 1.2736 1.9928 1.9928 2.2657 2.2657 2.4382 2.4382 2.9204 2.9204 3.2079 3.2079 5.6878 5.6878 6.2437 6.2437 6.3413 6.3413 7.1142 7.1142 7.1974 7.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8833 0.5870 ( 18818 PWs) bands (ev): -95.4500 -95.4500 -27.0062 -27.0062 -26.9955 -26.9955 -26.9755 -26.9755 -26.9643 -26.9643 -10.7575 -10.7575 -10.7377 -10.7377 -10.7054 -10.7054 -10.6880 -10.6880 -10.5217 -10.5217 -10.4927 -10.4927 -10.4437 -10.4437 -10.4124 -10.4124 -10.3936 -10.3936 -10.3680 -10.3680 -10.3286 -10.3286 -10.2979 -10.2979 -4.8828 -4.8828 -4.7119 -4.7119 1.2763 1.2763 1.9063 1.9063 2.2019 2.2019 2.6360 2.6360 2.8458 2.8458 3.3495 3.3495 5.7602 5.7602 6.1541 6.1541 6.5269 6.5269 6.7755 6.7755 7.3734 7.3734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8833-0.9243 ( 18817 PWs) bands (ev): -95.4500 -95.4500 -27.0077 -27.0077 -26.9954 -26.9954 -26.9759 -26.9759 -26.9626 -26.9626 -10.7579 -10.7579 -10.7402 -10.7402 -10.7026 -10.7026 -10.6728 -10.6728 -10.5268 -10.5268 -10.4855 -10.4855 -10.4457 -10.4457 -10.4193 -10.4193 -10.3969 -10.3969 -10.3631 -10.3631 -10.3215 -10.3215 -10.3070 -10.3070 -4.8979 -4.8979 -4.7205 -4.7205 1.2578 1.2578 2.0120 2.0120 2.1969 2.1969 2.5307 2.5307 2.9531 2.9531 3.2673 3.2673 5.9170 5.9170 6.2172 6.2172 6.4158 6.4158 6.8040 6.8040 7.2039 7.2039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8833-0.5465 ( 18820 PWs) bands (ev): -95.4500 -95.4500 -27.0061 -27.0061 -26.9956 -26.9956 -26.9757 -26.9757 -26.9642 -26.9642 -10.7583 -10.7583 -10.7471 -10.7471 -10.7055 -10.7055 -10.6752 -10.6752 -10.5219 -10.5219 -10.4963 -10.4963 -10.4417 -10.4417 -10.4210 -10.4210 -10.3918 -10.3918 -10.3497 -10.3497 -10.3336 -10.3336 -10.3051 -10.3051 -4.8947 -4.8947 -4.6988 -4.6988 1.2253 1.2253 1.9141 1.9141 2.2481 2.2481 2.6286 2.6286 2.9002 2.9002 3.3518 3.3518 5.5720 5.5720 6.2408 6.2408 6.5996 6.5996 6.6884 6.6884 7.3511 7.3511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.9770 ev ! total energy = -292.83504368 Ry Harris-Foulkes estimate = -292.83504368 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -132.47311261 Ry hartree contribution = 73.88143154 Ry xc contribution = -59.48933814 Ry ewald contribution = -174.75402448 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K4BeP2.save init_run : 35.51s CPU 35.95s WALL ( 1 calls) electrons : 878.67s CPU 885.24s WALL ( 1 calls) Called by init_run: wfcinit : 33.84s CPU 34.02s WALL ( 1 calls) potinit : 0.34s CPU 0.35s WALL ( 1 calls) Called by electrons: c_bands : 696.39s CPU 699.22s WALL ( 10 calls) sum_band : 176.91s CPU 178.85s WALL ( 10 calls) v_of_rho : 1.02s CPU 1.04s WALL ( 11 calls) v_h : 0.09s CPU 0.10s WALL ( 11 calls) v_xc : 0.93s CPU 0.94s WALL ( 11 calls) newd : 3.40s CPU 5.25s WALL ( 11 calls) mix_rho : 0.55s CPU 0.55s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.78s CPU 0.82s WALL ( 1323 calls) cegterg : 686.31s CPU 688.83s WALL ( 630 calls) Called by sum_band: sum_band:bec : 4.30s CPU 4.22s WALL ( 630 calls) addusdens : 2.80s CPU 4.24s WALL ( 10 calls) Called by *egterg: h_psi : 596.12s CPU 598.69s WALL ( 2742 calls) s_psi : 6.12s CPU 6.18s WALL ( 2742 calls) g_psi : 0.22s CPU 0.21s WALL ( 2049 calls) cdiaghg : 89.07s CPU 89.25s WALL ( 2679 calls) cegterg:over : 11.56s CPU 11.61s WALL ( 2049 calls) cegterg:upda : 5.88s CPU 5.93s WALL ( 2049 calls) cegterg:last : 2.26s CPU 2.21s WALL ( 630 calls) cdiaghg:chol : 3.85s CPU 3.97s WALL ( 2679 calls) cdiaghg:inve : 2.51s CPU 2.47s WALL ( 2679 calls) cdiaghg:para : 11.26s CPU 11.27s WALL ( 5358 calls) Called by h_psi: h_psi:vloc : 578.61s CPU 581.00s WALL ( 2742 calls) h_psi:vnl : 17.10s CPU 17.27s WALL ( 2742 calls) add_vuspsi : 6.90s CPU 6.99s WALL ( 2742 calls) General routines calbec : 13.59s CPU 13.74s WALL ( 3372 calls) fft : 2.50s CPU 2.51s WALL ( 325 calls) ffts : 0.29s CPU 0.28s WALL ( 84 calls) fftw : 642.64s CPU 645.47s WALL ( 495952 calls) interpolate : 0.95s CPU 0.94s WALL ( 84 calls) Parallel routines fft_scatter : 470.59s CPU 471.95s WALL ( 496361 calls) PWSCF : 15m46.61s CPU 15m58.40s WALL This run was terminated on: 0:18:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=