Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:51:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 38 31 8 1915 1433 208 Max 39 32 9 1921 1455 217 Sum 2781 2289 647 138051 103887 15437 bravais-lattice index = 14 lattice parameter (alat) = 10.5889 a.u. unit-cell volume = 1401.9194 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 10.588860 celldm(2)= 1.000000 celldm(3)= 1.375776 celldm(4)= 0.355149 celldm(5)= 0.355149 celldm(6)= 0.290468 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.290468 0.956885 0.000000 ) a(3) = ( 0.488606 0.362302 1.234002 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.303556 -0.306828 ) b(2) = ( 0.000000 1.045058 -0.306828 ) b(3) = ( 0.000000 0.000000 0.810371 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Zr 4.00 91.22400 Zr( 1.00) F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) Ni 10.00 58.69340 Ni( 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= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2025929), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4051857), wk = 0.0100000 k( 4) = ( 0.0000000 0.2090116 -0.0613656), wk = 0.0200000 k( 5) = ( 0.0000000 0.2090116 0.1412272), wk = 0.0200000 k( 6) = ( 0.0000000 0.2090116 -0.4665513), wk = 0.0200000 k( 7) = ( 0.0000000 0.2090116 -0.2639585), wk = 0.0200000 k( 8) = ( 0.0000000 0.4180232 -0.1227313), wk = 0.0200000 k( 9) = ( 0.0000000 0.4180232 0.0798616), wk = 0.0200000 k( 10) = ( 0.0000000 0.4180232 -0.5279170), wk = 0.0200000 k( 11) = ( 0.0000000 0.4180232 -0.3253241), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0607112 -0.0613656), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0607112 0.1412272), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0607112 -0.4665513), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0607112 -0.2639585), wk = 0.0200000 k( 16) = ( 0.2000000 0.1483004 -0.1227313), wk = 0.0200000 k( 17) = ( 0.2000000 0.1483004 0.0798616), wk = 0.0200000 k( 18) = ( 0.2000000 0.1483004 -0.5279170), wk = 0.0200000 k( 19) = ( 0.2000000 0.1483004 -0.3253241), wk = 0.0200000 k( 20) = ( 0.2000000 0.3573120 -0.1840969), wk = 0.0200000 k( 21) = ( 0.2000000 0.3573120 0.0184959), wk = 0.0200000 k( 22) = ( 0.2000000 0.3573120 -0.5892826), wk = 0.0200000 k( 23) = ( 0.2000000 0.3573120 -0.3866898), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4787345 0.0613656), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4787345 0.2639585), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4787345 -0.3438201), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4787345 -0.1412272), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2697228 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2697228 0.2025929), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2697228 -0.4051857), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2697228 -0.2025929), wk = 0.0200000 k( 32) = ( 0.4000000 -0.1214225 -0.1227313), wk = 0.0200000 k( 33) = ( 0.4000000 -0.1214225 0.0798616), wk = 0.0200000 k( 34) = ( 0.4000000 -0.1214225 -0.5279170), wk = 0.0200000 k( 35) = ( 0.4000000 -0.1214225 -0.3253241), wk = 0.0200000 k( 36) = ( 0.4000000 0.0875891 -0.1840969), wk = 0.0200000 k( 37) = ( 0.4000000 0.0875891 0.0184959), wk = 0.0200000 k( 38) = ( 0.4000000 0.0875891 -0.5892826), wk = 0.0200000 k( 39) = ( 0.4000000 0.0875891 -0.3866898), wk = 0.0200000 k( 40) = ( 0.4000000 0.2966008 -0.2454625), wk = 0.0200000 k( 41) = ( 0.4000000 0.2966008 -0.0428697), wk = 0.0200000 k( 42) = ( 0.4000000 0.2966008 -0.6506482), wk = 0.0200000 k( 43) = ( 0.4000000 0.2966008 -0.4480554), wk = 0.0200000 k( 44) = ( 0.4000000 -0.5394457 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.5394457 0.2025929), wk = 0.0200000 k( 46) = ( 0.4000000 -0.5394457 -0.4051857), wk = 0.0200000 k( 47) = ( 0.4000000 -0.5394457 -0.2025929), wk = 0.0200000 k( 48) = ( 0.4000000 -0.3304341 -0.0613656), wk = 0.0200000 k( 49) = ( 0.4000000 -0.3304341 0.1412272), wk = 0.0200000 k( 50) = ( 0.4000000 -0.3304341 -0.4665513), wk = 0.0200000 k( 51) = ( 0.4000000 -0.3304341 -0.2639585), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 138051 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 103887 G-vectors FFT dimensions: ( 60, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 374, 124) NL pseudopotentials 0.67 Mb ( 187, 234) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1920) G-vector shells 0.01 Mb ( 1883) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.83 Mb ( 374, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.89 Mb ( 234, 2, 124) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 103.98913, renormalised to 104.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 13.3 secs per-process dynamical memory: 87.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 41.3 secs total energy = -753.42459817 Ry Harris-Foulkes estimate = -755.19042590 Ry estimated scf accuracy < 2.37062971 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 3.6 total cpu time spent up to now is 81.2 secs total energy = -753.54944382 Ry Harris-Foulkes estimate = -755.54135353 Ry estimated scf accuracy < 4.61981170 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 3.0 total cpu time spent up to now is 114.1 secs total energy = -754.53007611 Ry Harris-Foulkes estimate = -754.59007301 Ry estimated scf accuracy < 0.14934612 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 2.3 total cpu time spent up to now is 143.1 secs total energy = -754.54408833 Ry Harris-Foulkes estimate = -754.55477441 Ry estimated scf accuracy < 0.02257628 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 3.7 total cpu time spent up to now is 179.2 secs total energy = -754.54471673 Ry Harris-Foulkes estimate = -754.55296643 Ry estimated scf accuracy < 0.02923449 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 2.0 total cpu time spent up to now is 204.3 secs total energy = -754.54775577 Ry Harris-Foulkes estimate = -754.55275023 Ry estimated scf accuracy < 0.02842990 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 1.0 total cpu time spent up to now is 227.5 secs total energy = -754.54873167 Ry Harris-Foulkes estimate = -754.55185266 Ry estimated scf accuracy < 0.03072103 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 1.0 total cpu time spent up to now is 250.6 secs total energy = -754.54994974 Ry Harris-Foulkes estimate = -754.55043975 Ry estimated scf accuracy < 0.00282844 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-06, avg # of iterations = 2.1 total cpu time spent up to now is 276.2 secs total energy = -754.55012043 Ry Harris-Foulkes estimate = -754.55020462 Ry estimated scf accuracy < 0.00040254 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-07, avg # of iterations = 1.7 total cpu time spent up to now is 300.6 secs total energy = -754.55015584 Ry Harris-Foulkes estimate = -754.55016221 Ry estimated scf accuracy < 0.00004739 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-08, avg # of iterations = 2.4 total cpu time spent up to now is 328.1 secs total energy = -754.55015848 Ry Harris-Foulkes estimate = -754.55015995 Ry estimated scf accuracy < 0.00000951 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-09, avg # of iterations = 2.4 total cpu time spent up to now is 354.0 secs total energy = -754.55015957 Ry Harris-Foulkes estimate = -754.55015984 Ry estimated scf accuracy < 0.00000170 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 2.9 total cpu time spent up to now is 380.9 secs total energy = -754.55015981 Ry Harris-Foulkes estimate = -754.55015987 Ry estimated scf accuracy < 0.00000067 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-10, avg # of iterations = 1.4 total cpu time spent up to now is 404.7 secs total energy = -754.55015983 Ry Harris-Foulkes estimate = -754.55015984 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-11, avg # of iterations = 3.8 total cpu time spent up to now is 438.2 secs total energy = -754.55015984 Ry Harris-Foulkes estimate = -754.55015985 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 1.0 total cpu time spent up to now is 462.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12957 PWs) bands (ev): -46.2564 -46.2564 -20.7962 -20.7962 -20.2524 -20.2524 -20.1737 -20.1737 -20.0458 -20.0458 -19.9675 -19.9675 -19.7611 -19.7611 -19.6933 -19.6933 -19.4987 -19.4987 -19.4655 -19.4655 -19.4616 -19.4616 -19.3413 -19.3413 -18.2528 -18.2528 -18.0791 -18.0791 -17.9915 -17.9915 -3.7464 -3.7464 -3.6801 -3.6801 -3.2449 -3.2449 -3.0859 -3.0859 -3.0347 -3.0347 -2.8418 -2.8418 -2.8282 -2.8282 -2.7093 -2.7093 -2.5906 -2.5906 -2.5464 -2.5464 -1.9948 -1.9948 -1.9176 -1.9176 -1.8411 -1.8411 -1.8082 -1.8082 -1.8033 -1.8033 -1.4119 -1.4119 -1.3591 -1.3591 -1.1834 -1.1834 -1.1734 -1.1734 -0.9458 -0.9458 -0.8682 -0.8682 -0.8286 -0.8286 -0.7009 -0.7009 -0.4742 -0.4742 -0.4080 -0.4080 -0.3191 -0.3191 -0.2767 -0.2767 -0.2701 -0.2701 -0.1982 -0.1982 -0.1547 -0.1547 -0.1263 -0.1263 0.0219 0.0219 0.1824 0.1824 2.4759 2.4759 2.5122 2.5122 2.6477 2.6477 3.4833 3.4833 3.6635 3.6635 6.4158 6.4158 6.8241 6.8241 7.0661 7.0661 7.1480 7.1480 7.8339 7.8339 7.8631 7.8631 8.3456 8.3456 8.7442 8.7442 9.1596 9.1596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2026 ( 12981 PWs) bands (ev): -46.2564 -46.2564 -20.7314 -20.7314 -20.3426 -20.3426 -20.1736 -20.1736 -20.0536 -20.0536 -19.9585 -19.9585 -19.7407 -19.7407 -19.6962 -19.6962 -19.4987 -19.4987 -19.4701 -19.4701 -19.4538 -19.4538 -19.3405 -19.3405 -18.2530 -18.2530 -18.0792 -18.0792 -17.9916 -17.9916 -3.9432 -3.9432 -3.5499 -3.5499 -3.3518 -3.3518 -3.2854 -3.2854 -3.1531 -3.1531 -2.8274 -2.8274 -2.6739 -2.6739 -2.5197 -2.5197 -2.4083 -2.4083 -2.2019 -2.2019 -2.0418 -2.0418 -2.0045 -2.0045 -1.9545 -1.9545 -1.8461 -1.8461 -1.6936 -1.6936 -1.5044 -1.5044 -1.3613 -1.3613 -1.1932 -1.1932 -1.0375 -1.0375 -0.9239 -0.9239 -0.8196 -0.8196 -0.7462 -0.7462 -0.6765 -0.6765 -0.5362 -0.5362 -0.4466 -0.4466 -0.3826 -0.3826 -0.3653 -0.3653 -0.3231 -0.3231 -0.3027 -0.3027 -0.2005 -0.2005 -0.1498 -0.1498 0.0053 0.0053 0.2398 0.2398 2.4727 2.4727 2.5136 2.5136 2.6483 2.6483 3.4924 3.4924 3.6665 3.6665 6.5006 6.5006 6.8301 6.8301 7.0437 7.0437 7.0821 7.0821 7.6615 7.6615 7.8419 7.8419 8.4058 8.4058 8.9679 8.9679 9.3223 9.3223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4052 ( 13030 PWs) bands (ev): -46.2565 -46.2565 -20.6091 -20.6091 -20.4877 -20.4877 -20.1735 -20.1735 -20.0565 -20.0565 -19.9529 -19.9529 -19.7315 -19.7315 -19.6917 -19.6917 -19.4990 -19.4990 -19.4717 -19.4717 -19.4496 -19.4496 -19.3394 -19.3394 -18.2534 -18.2534 -18.0793 -18.0793 -17.9917 -17.9917 -3.9417 -3.9417 -3.8013 -3.8013 -3.4284 -3.4284 -3.2612 -3.2612 -3.1221 -3.1221 -2.7872 -2.7872 -2.4990 -2.4990 -2.3568 -2.3568 -2.2873 -2.2873 -2.2522 -2.2522 -2.0780 -2.0780 -2.0678 -2.0678 -1.9034 -1.9034 -1.8219 -1.8219 -1.6238 -1.6238 -1.4104 -1.4104 -1.2735 -1.2735 -1.2676 -1.2676 -0.9886 -0.9886 -0.8827 -0.8827 -0.8608 -0.8608 -0.7402 -0.7402 -0.6949 -0.6949 -0.5995 -0.5995 -0.4908 -0.4908 -0.4497 -0.4497 -0.4460 -0.4460 -0.4348 -0.4348 -0.3729 -0.3729 -0.1674 -0.1674 -0.1383 -0.1383 -0.0107 -0.0107 0.2726 0.2726 2.4686 2.4686 2.5153 2.5153 2.6488 2.6488 3.5003 3.5003 3.6693 3.6693 6.6220 6.6220 6.8424 6.8424 6.9315 6.9315 7.0631 7.0631 7.5187 7.5187 7.6950 7.6950 9.1131 9.1131 9.1447 9.1447 9.2505 9.2505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9892 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2090-0.0614 ( 12971 PWs) bands (ev): -46.2564 -46.2564 -20.8013 -20.8013 -20.2670 -20.2670 -20.1408 -20.1408 -20.0466 -20.0466 -19.9537 -19.9537 -19.7374 -19.7374 -19.6926 -19.6926 -19.5247 -19.5247 -19.4890 -19.4890 -19.4578 -19.4578 -19.3429 -19.3429 -18.2546 -18.2546 -18.0858 -18.0858 -17.9932 -17.9932 -3.7654 -3.7654 -3.5668 -3.5668 -3.1928 -3.1928 -3.1205 -3.1205 -3.0071 -3.0071 -2.8927 -2.8927 -2.8192 -2.8192 -2.7448 -2.7448 -2.5559 -2.5559 -2.4828 -2.4828 -2.0660 -2.0660 -1.9957 -1.9957 -1.8308 -1.8308 -1.7236 -1.7236 -1.6886 -1.6886 -1.4542 -1.4542 -1.2889 -1.2889 -1.1237 -1.1237 -1.0542 -1.0542 -0.9410 -0.9410 -0.8612 -0.8612 -0.8094 -0.8094 -0.7057 -0.7057 -0.5352 -0.5352 -0.5220 -0.5220 -0.4310 -0.4310 -0.3262 -0.3262 -0.3077 -0.3077 -0.2410 -0.2410 -0.1604 -0.1604 -0.1399 -0.1399 -0.0356 -0.0356 0.0851 0.0851 2.4910 2.4910 2.5210 2.5210 2.6548 2.6548 3.5326 3.5326 3.5802 3.5802 6.4050 6.4050 6.8314 6.8314 7.0446 7.0446 7.1593 7.1593 7.8371 7.8371 8.1960 8.1960 8.4120 8.4120 8.6524 8.6524 9.3305 9.3305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8955 0.8955 0.2051 0.2051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2090 0.1412 ( 12965 PWs) bands (ev): -46.2564 -46.2564 -20.7412 -20.7412 -20.3471 -20.3471 -20.1424 -20.1424 -20.0427 -20.0427 -19.9627 -19.9627 -19.7245 -19.7245 -19.6759 -19.6759 -19.5270 -19.5270 -19.4842 -19.4842 -19.4655 -19.4655 -19.3433 -19.3433 -18.2549 -18.2549 -18.0860 -18.0860 -17.9932 -17.9932 -3.9325 -3.9325 -3.5006 -3.5006 -3.3338 -3.3338 -3.2457 -3.2457 -3.0954 -3.0954 -2.8347 -2.8347 -2.6697 -2.6697 -2.5014 -2.5014 -2.4211 -2.4211 -2.1944 -2.1944 -2.1316 -2.1316 -2.0246 -2.0246 -1.9784 -1.9784 -1.7648 -1.7648 -1.6530 -1.6530 -1.4034 -1.4034 -1.2752 -1.2752 -1.1888 -1.1888 -1.0991 -1.0991 -0.9526 -0.9526 -0.8175 -0.8175 -0.7272 -0.7272 -0.6659 -0.6659 -0.5845 -0.5845 -0.5106 -0.5106 -0.4664 -0.4664 -0.4033 -0.4033 -0.3261 -0.3261 -0.2902 -0.2902 -0.2425 -0.2425 -0.1639 -0.1639 -0.0296 -0.0296 0.1318 0.1318 2.4916 2.4916 2.5236 2.5236 2.6573 2.6573 3.5291 3.5291 3.5780 3.5780 6.5027 6.5027 6.8167 6.8167 7.0393 7.0393 7.0829 7.0829 7.6326 7.6326 8.0016 8.0016 8.4800 8.4800 8.9128 8.9128 9.4885 9.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9172 0.9172 0.2331 0.2331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2090-0.4666 ( 12990 PWs) bands (ev): -46.2564 -46.2564 -20.6297 -20.6297 -20.4788 -20.4788 -20.1418 -20.1418 -20.0440 -20.0440 -19.9654 -19.9654 -19.7094 -19.7094 -19.6718 -19.6718 -19.5305 -19.5305 -19.4840 -19.4840 -19.4621 -19.4621 -19.3417 -19.3417 -18.2553 -18.2553 -18.0862 -18.0862 -17.9933 -17.9933 -3.9363 -3.9363 -3.6960 -3.6960 -3.4704 -3.4704 -3.2832 -3.2832 -3.0297 -3.0297 -2.7512 -2.7512 -2.5279 -2.5279 -2.3518 -2.3518 -2.2848 -2.2848 -2.1767 -2.1767 -2.1428 -2.1428 -2.0981 -2.0981 -1.8838 -1.8838 -1.7560 -1.7560 -1.5628 -1.5628 -1.4073 -1.4073 -1.3249 -1.3249 -1.1514 -1.1514 -1.1225 -1.1225 -0.9346 -0.9346 -0.8111 -0.8111 -0.7672 -0.7672 -0.6999 -0.6999 -0.6352 -0.6352 -0.5442 -0.5442 -0.5009 -0.5009 -0.4606 -0.4606 -0.3789 -0.3789 -0.3209 -0.3209 -0.2280 -0.2280 -0.1658 -0.1658 -0.0465 -0.0465 0.1515 0.1515 2.4888 2.4888 2.5283 2.5283 2.6609 2.6609 3.5369 3.5369 3.5738 3.5738 6.6192 6.6192 6.8226 6.8226 6.9310 6.9310 7.0704 7.0704 7.4824 7.4824 7.8166 7.8166 8.9422 8.9422 9.2665 9.2665 9.5577 9.5577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8621 0.8621 0.2929 0.2929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2090-0.2640 ( 12988 PWs) bands (ev): -46.2564 -46.2564 -20.7369 -20.7369 -20.3530 -20.3530 -20.1409 -20.1409 -20.0495 -20.0495 -19.9557 -19.9557 -19.7177 -19.7177 -19.6895 -19.6895 -19.5289 -19.5289 -19.4871 -19.4871 -19.4560 -19.4560 -19.3412 -19.3412 -18.2549 -18.2549 -18.0860 -18.0860 -17.9933 -17.9933 -3.8647 -3.8647 -3.5391 -3.5391 -3.4155 -3.4155 -3.2920 -3.2920 -3.0655 -3.0655 -2.8154 -2.8154 -2.7028 -2.7028 -2.4409 -2.4409 -2.3787 -2.3787 -2.1826 -2.1826 -2.1462 -2.1462 -2.0289 -2.0289 -1.9177 -1.9177 -1.8172 -1.8172 -1.6522 -1.6522 -1.4777 -1.4777 -1.2866 -1.2866 -1.1398 -1.1398 -1.0208 -1.0208 -0.8870 -0.8870 -0.8070 -0.8070 -0.7708 -0.7708 -0.7135 -0.7135 -0.6102 -0.6102 -0.5274 -0.5274 -0.4672 -0.4672 -0.4129 -0.4129 -0.3582 -0.3582 -0.2592 -0.2592 -0.2354 -0.2354 -0.1469 -0.1469 -0.0549 -0.0549 0.1256 0.1256 2.4883 2.4883 2.5261 2.5261 2.6582 2.6582 3.5404 3.5404 3.5755 3.5755 6.4819 6.4819 6.8320 6.8320 7.0342 7.0342 7.0936 7.0936 7.6265 7.6265 8.0168 8.0168 8.7359 8.7359 8.9488 8.9488 9.4661 9.4661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8278 0.8278 0.2681 0.2681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4180-0.1227 ( 12988 PWs) bands (ev): -46.2564 -46.2564 -20.8098 -20.8098 -20.2775 -20.2775 -20.0943 -20.0943 -20.0333 -20.0333 -19.9635 -19.9635 -19.6820 -19.6820 -19.6512 -19.6512 -19.5830 -19.5830 -19.5507 -19.5507 -19.4615 -19.4615 -19.3418 -19.3418 -18.2580 -18.2580 -18.0968 -18.0968 -17.9953 -17.9953 -3.7603 -3.7603 -3.3892 -3.3892 -3.1425 -3.1425 -3.1092 -3.1092 -3.0505 -3.0505 -2.9838 -2.9838 -2.8328 -2.8328 -2.7993 -2.7993 -2.4247 -2.4247 -2.2745 -2.2745 -2.0853 -2.0853 -1.9925 -1.9925 -1.8669 -1.8669 -1.7573 -1.7573 -1.6255 -1.6255 -1.3098 -1.3098 -1.1912 -1.1912 -1.1326 -1.1326 -1.0482 -1.0482 -0.9975 -0.9975 -0.9004 -0.9004 -0.7633 -0.7633 -0.7409 -0.7409 -0.6501 -0.6501 -0.5704 -0.5704 -0.4352 -0.4352 -0.4116 -0.4116 -0.3456 -0.3456 -0.3039 -0.3039 -0.2238 -0.2238 -0.1816 -0.1816 -0.1324 -0.1324 -0.0700 -0.0700 2.4911 2.4911 2.5385 2.5385 2.6759 2.6759 3.4477 3.4477 3.6070 3.6070 6.3868 6.3868 6.8443 6.8443 7.0092 7.0092 7.1756 7.1756 7.8146 7.8146 8.4406 8.4406 8.5775 8.5775 9.1929 9.1929 9.5509 9.5509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0348 0.0348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4180 0.0799 ( 12992 PWs) bands (ev): -46.2564 -46.2564 -20.7528 -20.7528 -20.3530 -20.3530 -20.0959 -20.0959 -20.0407 -20.0407 -19.9496 -19.9496 -19.6822 -19.6822 -19.6389 -19.6389 -19.5924 -19.5924 -19.5419 -19.5419 -19.4575 -19.4575 -19.3460 -19.3460 -18.2585 -18.2585 -18.0974 -18.0974 -17.9954 -17.9954 -3.8681 -3.8681 -3.4480 -3.4480 -3.3628 -3.3628 -3.2380 -3.2380 -2.9329 -2.9329 -2.8207 -2.8207 -2.7006 -2.7006 -2.4814 -2.4814 -2.3455 -2.3455 -2.2721 -2.2721 -2.1337 -2.1337 -2.0243 -2.0243 -1.9588 -1.9588 -1.8008 -1.8008 -1.5473 -1.5473 -1.3833 -1.3833 -1.1919 -1.1919 -1.0857 -1.0857 -1.0209 -1.0209 -0.9863 -0.9863 -0.8769 -0.8769 -0.7917 -0.7917 -0.7013 -0.7013 -0.6412 -0.6412 -0.5702 -0.5702 -0.5118 -0.5118 -0.4387 -0.4387 -0.3638 -0.3638 -0.3154 -0.3154 -0.2587 -0.2587 -0.2010 -0.2010 -0.1201 -0.1201 -0.0941 -0.0941 2.4981 2.4981 2.5476 2.5476 2.6806 2.6806 3.4308 3.4308 3.6049 3.6049 6.4863 6.4863 6.8070 6.8070 7.0370 7.0370 7.0884 7.0884 7.5793 7.5793 8.2658 8.2658 8.7376 8.7376 9.1822 9.1822 9.7134 9.7134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0404 0.0404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4180-0.5279 ( 12980 PWs) bands (ev): -46.2564 -46.2564 -20.6584 -20.6584 -20.4646 -20.4646 -20.0940 -20.0940 -20.0413 -20.0413 -19.9543 -19.9543 -19.6715 -19.6715 -19.6236 -19.6236 -19.6022 -19.6022 -19.5355 -19.5355 -19.4622 -19.4622 -19.3455 -19.3455 -18.2590 -18.2590 -18.0979 -18.0979 -17.9954 -17.9954 -3.9300 -3.9300 -3.5194 -3.5194 -3.4837 -3.4837 -3.2860 -3.2860 -2.9065 -2.9065 -2.7010 -2.7010 -2.5235 -2.5235 -2.4358 -2.4358 -2.4100 -2.4100 -2.1301 -2.1301 -2.0787 -2.0787 -2.0588 -2.0588 -1.8598 -1.8598 -1.7118 -1.7118 -1.5777 -1.5777 -1.3640 -1.3640 -1.3350 -1.3350 -1.1694 -1.1694 -1.0005 -1.0005 -0.9765 -0.9765 -0.9480 -0.9480 -0.7399 -0.7399 -0.6873 -0.6873 -0.6432 -0.6432 -0.5813 -0.5813 -0.5239 -0.5239 -0.4325 -0.4325 -0.3898 -0.3898 -0.3391 -0.3391 -0.3002 -0.3002 -0.2135 -0.2135 -0.1225 -0.1225 -0.0970 -0.0970 2.5010 2.5010 2.5574 2.5574 2.6864 2.6864 3.4192 3.4192 3.6038 3.6038 6.6166 6.6166 6.7926 6.7926 6.9306 6.9306 7.0808 7.0808 7.4171 7.4171 8.0641 8.0641 8.8609 8.8609 9.6306 9.6306 9.8066 9.8066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0436 0.0436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4180-0.3253 ( 12983 PWs) bands (ev): -46.2564 -46.2564 -20.7505 -20.7505 -20.3561 -20.3561 -20.0928 -20.0928 -20.0318 -20.0318 -19.9696 -19.9696 -19.6634 -19.6634 -19.6465 -19.6465 -19.5896 -19.5896 -19.5433 -19.5433 -19.4659 -19.4659 -19.3414 -19.3414 -18.2585 -18.2585 -18.0973 -18.0973 -17.9954 -17.9954 -3.8157 -3.8157 -3.5024 -3.5024 -3.3692 -3.3692 -3.2919 -3.2919 -2.9848 -2.9848 -2.7454 -2.7454 -2.6918 -2.6918 -2.5231 -2.5231 -2.3027 -2.3027 -2.1930 -2.1930 -2.0715 -2.0715 -2.0124 -2.0124 -1.9835 -1.9835 -1.8057 -1.8057 -1.5959 -1.5959 -1.3655 -1.3655 -1.2398 -1.2398 -1.1815 -1.1815 -1.0387 -1.0387 -0.9767 -0.9767 -0.8784 -0.8784 -0.7678 -0.7678 -0.6809 -0.6809 -0.6115 -0.6115 -0.5240 -0.5240 -0.5135 -0.5135 -0.4331 -0.4331 -0.3811 -0.3811 -0.3311 -0.3311 -0.2588 -0.2588 -0.2234 -0.2234 -0.1207 -0.1207 -0.0746 -0.0746 2.4955 2.4955 2.5482 2.5482 2.6806 2.6806 3.4327 3.4327 3.6059 3.6059 6.4728 6.4728 6.8168 6.8168 7.0292 7.0292 7.0988 7.0988 7.5754 7.5754 8.2416 8.2416 8.7590 8.7590 9.6535 9.6535 9.6995 9.6995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0377 0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0607-0.0614 ( 12971 PWs) bands (ev): -46.2564 -46.2564 -20.8013 -20.8013 -20.2670 -20.2670 -20.1408 -20.1408 -20.0466 -20.0466 -19.9537 -19.9537 -19.7374 -19.7374 -19.6926 -19.6926 -19.5247 -19.5247 -19.4890 -19.4890 -19.4578 -19.4578 -19.3429 -19.3429 -18.2546 -18.2546 -18.0858 -18.0858 -17.9932 -17.9932 -3.7654 -3.7654 -3.5668 -3.5668 -3.1928 -3.1928 -3.1205 -3.1205 -3.0071 -3.0071 -2.8927 -2.8927 -2.8192 -2.8192 -2.7448 -2.7448 -2.5559 -2.5559 -2.4828 -2.4828 -2.0660 -2.0660 -1.9957 -1.9957 -1.8308 -1.8308 -1.7236 -1.7236 -1.6886 -1.6886 -1.4542 -1.4542 -1.2889 -1.2889 -1.1237 -1.1237 -1.0542 -1.0542 -0.9410 -0.9410 -0.8612 -0.8612 -0.8094 -0.8094 -0.7057 -0.7057 -0.5352 -0.5352 -0.5220 -0.5220 -0.4310 -0.4310 -0.3262 -0.3262 -0.3077 -0.3077 -0.2410 -0.2410 -0.1604 -0.1604 -0.1399 -0.1399 -0.0356 -0.0356 0.0851 0.0851 2.4910 2.4910 2.5210 2.5210 2.6548 2.6548 3.5326 3.5326 3.5802 3.5802 6.4050 6.4050 6.8314 6.8314 7.0446 7.0446 7.1593 7.1593 7.8371 7.8371 8.1960 8.1960 8.4120 8.4120 8.6524 8.6524 9.3305 9.3305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8955 0.8955 0.2051 0.2051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0607 0.1412 ( 12965 PWs) bands (ev): -46.2564 -46.2564 -20.7412 -20.7412 -20.3471 -20.3471 -20.1424 -20.1424 -20.0427 -20.0427 -19.9627 -19.9627 -19.7245 -19.7245 -19.6759 -19.6759 -19.5270 -19.5270 -19.4842 -19.4842 -19.4655 -19.4655 -19.3433 -19.3433 -18.2549 -18.2549 -18.0860 -18.0860 -17.9932 -17.9932 -3.9325 -3.9325 -3.5006 -3.5006 -3.3338 -3.3338 -3.2457 -3.2457 -3.0954 -3.0954 -2.8347 -2.8347 -2.6697 -2.6697 -2.5014 -2.5014 -2.4211 -2.4211 -2.1944 -2.1944 -2.1316 -2.1316 -2.0246 -2.0246 -1.9784 -1.9784 -1.7648 -1.7648 -1.6530 -1.6530 -1.4034 -1.4034 -1.2752 -1.2752 -1.1888 -1.1888 -1.0991 -1.0991 -0.9526 -0.9526 -0.8175 -0.8175 -0.7272 -0.7272 -0.6659 -0.6659 -0.5845 -0.5845 -0.5106 -0.5106 -0.4664 -0.4664 -0.4033 -0.4033 -0.3261 -0.3261 -0.2902 -0.2902 -0.2425 -0.2425 -0.1639 -0.1639 -0.0296 -0.0296 0.1318 0.1318 2.4916 2.4916 2.5236 2.5236 2.6573 2.6573 3.5291 3.5291 3.5780 3.5780 6.5027 6.5027 6.8167 6.8167 7.0393 7.0393 7.0829 7.0829 7.6326 7.6326 8.0016 8.0016 8.4800 8.4800 8.9128 8.9128 9.4885 9.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9172 0.9172 0.2331 0.2331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0607-0.4666 ( 12990 PWs) bands (ev): -46.2564 -46.2564 -20.6297 -20.6297 -20.4788 -20.4788 -20.1418 -20.1418 -20.0440 -20.0440 -19.9654 -19.9654 -19.7094 -19.7094 -19.6718 -19.6718 -19.5305 -19.5305 -19.4840 -19.4840 -19.4621 -19.4621 -19.3417 -19.3417 -18.2553 -18.2553 -18.0862 -18.0862 -17.9933 -17.9933 -3.9363 -3.9363 -3.6960 -3.6960 -3.4704 -3.4704 -3.2832 -3.2832 -3.0297 -3.0297 -2.7512 -2.7512 -2.5279 -2.5279 -2.3518 -2.3518 -2.2848 -2.2848 -2.1767 -2.1767 -2.1428 -2.1428 -2.0981 -2.0981 -1.8838 -1.8838 -1.7560 -1.7560 -1.5628 -1.5628 -1.4073 -1.4073 -1.3249 -1.3249 -1.1514 -1.1514 -1.1225 -1.1225 -0.9346 -0.9346 -0.8111 -0.8111 -0.7672 -0.7672 -0.6999 -0.6999 -0.6352 -0.6352 -0.5442 -0.5442 -0.5009 -0.5009 -0.4606 -0.4606 -0.3789 -0.3789 -0.3209 -0.3209 -0.2280 -0.2280 -0.1658 -0.1658 -0.0465 -0.0465 0.1515 0.1515 2.4888 2.4888 2.5283 2.5283 2.6609 2.6609 3.5369 3.5369 3.5738 3.5738 6.6192 6.6192 6.8226 6.8226 6.9310 6.9310 7.0704 7.0704 7.4824 7.4824 7.8166 7.8166 8.9422 8.9422 9.2665 9.2665 9.5577 9.5577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8621 0.8621 0.2929 0.2929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0607-0.2640 ( 12988 PWs) bands (ev): -46.2564 -46.2564 -20.7369 -20.7369 -20.3530 -20.3530 -20.1409 -20.1409 -20.0495 -20.0495 -19.9557 -19.9557 -19.7177 -19.7177 -19.6895 -19.6895 -19.5289 -19.5289 -19.4871 -19.4871 -19.4560 -19.4560 -19.3412 -19.3412 -18.2549 -18.2549 -18.0860 -18.0860 -17.9933 -17.9933 -3.8647 -3.8647 -3.5391 -3.5391 -3.4155 -3.4155 -3.2920 -3.2920 -3.0655 -3.0655 -2.8154 -2.8154 -2.7028 -2.7028 -2.4409 -2.4409 -2.3787 -2.3787 -2.1826 -2.1826 -2.1462 -2.1462 -2.0289 -2.0289 -1.9177 -1.9177 -1.8172 -1.8172 -1.6522 -1.6522 -1.4777 -1.4777 -1.2866 -1.2866 -1.1398 -1.1398 -1.0208 -1.0208 -0.8870 -0.8870 -0.8070 -0.8070 -0.7708 -0.7708 -0.7135 -0.7135 -0.6102 -0.6102 -0.5274 -0.5274 -0.4672 -0.4672 -0.4129 -0.4129 -0.3582 -0.3582 -0.2592 -0.2592 -0.2354 -0.2354 -0.1469 -0.1469 -0.0549 -0.0549 0.1256 0.1256 2.4883 2.4883 2.5261 2.5261 2.6582 2.6582 3.5404 3.5404 3.5755 3.5755 6.4819 6.4819 6.8320 6.8320 7.0342 7.0342 7.0936 7.0936 7.6265 7.6265 8.0168 8.0168 8.7359 8.7359 8.9488 8.9488 9.4661 9.4661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8278 0.8278 0.2681 0.2681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1483-0.1227 ( 12973 PWs) bands (ev): -46.2564 -46.2564 -20.7884 -20.7884 -20.2536 -20.2536 -20.1743 -20.1743 -20.0408 -20.0408 -19.9624 -19.9624 -19.7651 -19.7651 -19.7087 -19.7087 -19.4976 -19.4976 -19.4715 -19.4715 -19.4509 -19.4509 -19.3460 -19.3460 -18.2527 -18.2527 -18.0788 -18.0788 -17.9916 -17.9916 -3.8659 -3.8659 -3.6379 -3.6379 -3.0928 -3.0928 -3.0674 -3.0674 -3.0327 -3.0327 -3.0061 -3.0061 -2.7989 -2.7989 -2.7488 -2.7488 -2.5495 -2.5495 -2.3577 -2.3577 -1.9536 -1.9536 -1.9143 -1.9143 -1.8281 -1.8281 -1.7846 -1.7846 -1.5926 -1.5926 -1.5149 -1.5149 -1.3567 -1.3567 -1.1426 -1.1426 -1.0153 -1.0153 -0.9099 -0.9099 -0.8962 -0.8962 -0.8224 -0.8224 -0.7722 -0.7722 -0.6032 -0.6032 -0.5292 -0.5292 -0.4084 -0.4084 -0.4031 -0.4031 -0.2565 -0.2565 -0.2260 -0.2260 -0.2000 -0.2000 -0.1880 -0.1880 -0.0828 -0.0828 0.1826 0.1826 2.5174 2.5174 2.5306 2.5306 2.6706 2.6706 3.5026 3.5026 3.6628 3.6628 6.3872 6.3872 6.8480 6.8480 7.0597 7.0597 7.1696 7.1696 7.8688 7.8688 8.1405 8.1405 8.5389 8.5389 8.7477 8.7477 9.1617 9.1617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9873 0.9873 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1483 0.0799 ( 12959 PWs) bands (ev): -46.2564 -46.2564 -20.7290 -20.7290 -20.3362 -20.3362 -20.1741 -20.1741 -20.0471 -20.0471 -19.9495 -19.9495 -19.7579 -19.7579 -19.7010 -19.7010 -19.5015 -19.5015 -19.4637 -19.4637 -19.4551 -19.4551 -19.3472 -19.3472 -18.2529 -18.2529 -18.0788 -18.0788 -17.9916 -17.9916 -4.0541 -4.0541 -3.5419 -3.5419 -3.2682 -3.2682 -3.1658 -3.1658 -3.1394 -3.1394 -2.8884 -2.8884 -2.6750 -2.6750 -2.4628 -2.4628 -2.4329 -2.4329 -2.1853 -2.1853 -2.0202 -2.0202 -1.9789 -1.9789 -1.9608 -1.9608 -1.7502 -1.7502 -1.5721 -1.5721 -1.3392 -1.3392 -1.3225 -1.3225 -1.1243 -1.1243 -1.1097 -1.1097 -1.0802 -1.0802 -0.8202 -0.8202 -0.7647 -0.7647 -0.6679 -0.6679 -0.6065 -0.6065 -0.5234 -0.5234 -0.4529 -0.4529 -0.4232 -0.4232 -0.4117 -0.4117 -0.3350 -0.3350 -0.2703 -0.2703 -0.2106 -0.2106 -0.0567 -0.0567 0.2462 0.2462 2.5172 2.5172 2.5294 2.5294 2.6695 2.6695 3.5017 3.5017 3.6652 3.6652 6.4942 6.4942 6.8360 6.8360 7.0465 7.0465 7.0887 7.0887 7.6771 7.6771 7.9279 7.9279 8.5396 8.5396 8.9574 8.9574 9.3480 9.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9881 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1483-0.5279 ( 12994 PWs) bands (ev): -46.2564 -46.2564 -20.6066 -20.6066 -20.4819 -20.4819 -20.1741 -20.1741 -20.0481 -20.0481 -19.9560 -19.9560 -19.7355 -19.7355 -19.6925 -19.6925 -19.5033 -19.5033 -19.4643 -19.4643 -19.4549 -19.4549 -19.3483 -19.3483 -18.2531 -18.2531 -18.0789 -18.0789 -17.9916 -17.9916 -3.9790 -3.9790 -3.8571 -3.8571 -3.4174 -3.4174 -3.2655 -3.2655 -2.9573 -2.9573 -2.8051 -2.8051 -2.4087 -2.4087 -2.3503 -2.3503 -2.3163 -2.3163 -2.1513 -2.1513 -2.0911 -2.0911 -2.0602 -2.0602 -1.8393 -1.8393 -1.7909 -1.7909 -1.5573 -1.5573 -1.3374 -1.3374 -1.2895 -1.2895 -1.1937 -1.1937 -1.1028 -1.1028 -0.9472 -0.9472 -0.8114 -0.8114 -0.7927 -0.7927 -0.7235 -0.7235 -0.5960 -0.5960 -0.5863 -0.5863 -0.5259 -0.5259 -0.5134 -0.5134 -0.4651 -0.4651 -0.3955 -0.3955 -0.2462 -0.2462 -0.2210 -0.2210 -0.0483 -0.0483 0.2771 0.2771 2.5142 2.5142 2.5289 2.5289 2.6683 2.6683 3.5040 3.5040 3.6680 3.6680 6.6125 6.6125 6.8372 6.8372 6.9251 6.9251 7.0868 7.0868 7.5305 7.5305 7.7297 7.7297 9.0481 9.0481 9.1443 9.1443 9.4289 9.4289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9859 0.9859 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1483-0.3253 ( 12989 PWs) bands (ev): -46.2564 -46.2564 -20.7205 -20.7205 -20.3486 -20.3486 -20.1742 -20.1742 -20.0410 -20.0410 -19.9693 -19.9693 -19.7315 -19.7315 -19.7083 -19.7083 -19.4997 -19.4997 -19.4712 -19.4712 -19.4509 -19.4509 -19.3471 -19.3471 -18.2529 -18.2529 -18.0788 -18.0788 -17.9915 -17.9915 -3.9176 -3.9176 -3.6663 -3.6663 -3.4274 -3.4274 -3.2855 -3.2855 -2.9887 -2.9887 -2.8448 -2.8448 -2.6599 -2.6599 -2.4414 -2.4414 -2.2574 -2.2574 -2.1268 -2.1268 -2.1027 -2.1027 -1.9854 -1.9854 -1.9359 -1.9359 -1.8500 -1.8500 -1.5873 -1.5873 -1.4702 -1.4702 -1.3240 -1.3240 -1.2275 -1.2275 -1.0324 -1.0324 -0.8736 -0.8736 -0.8444 -0.8444 -0.7445 -0.7445 -0.7055 -0.7055 -0.6108 -0.6108 -0.5271 -0.5271 -0.4604 -0.4604 -0.4388 -0.4388 -0.4221 -0.4221 -0.3585 -0.3585 -0.2234 -0.2234 -0.2009 -0.2009 -0.0703 -0.0703 0.2379 0.2379 2.5136 2.5136 2.5309 2.5309 2.6696 2.6696 3.5068 3.5068 3.6659 3.6659 6.4607 6.4607 6.8437 6.8437 7.0548 7.0548 7.1024 7.1024 7.6656 7.6656 7.9046 7.9046 8.9763 8.9763 9.0518 9.0518 9.3000 9.3000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9828 0.9828 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3573-0.1841 ( 12995 PWs) bands (ev): -46.2564 -46.2564 -20.7920 -20.7920 -20.2680 -20.2680 -20.1385 -20.1385 -20.0318 -20.0318 -19.9659 -19.9659 -19.7422 -19.7422 -19.6959 -19.6959 -19.5259 -19.5259 -19.4902 -19.4902 -19.4628 -19.4628 -19.3436 -19.3436 -18.2544 -18.2544 -18.0854 -18.0854 -17.9934 -17.9934 -3.8287 -3.8287 -3.5933 -3.5933 -3.1505 -3.1505 -3.1134 -3.1134 -3.0109 -3.0109 -2.9969 -2.9969 -2.7619 -2.7619 -2.7264 -2.7264 -2.4969 -2.4969 -2.1526 -2.1526 -1.9788 -1.9788 -1.8819 -1.8819 -1.7728 -1.7728 -1.7446 -1.7446 -1.7159 -1.7159 -1.2920 -1.2920 -1.2499 -1.2499 -1.2060 -1.2060 -1.1502 -1.1502 -0.9864 -0.9864 -0.9440 -0.9440 -0.8015 -0.8015 -0.7347 -0.7347 -0.6675 -0.6675 -0.5780 -0.5780 -0.4704 -0.4704 -0.4019 -0.4019 -0.3449 -0.3449 -0.3105 -0.3105 -0.2738 -0.2738 -0.1790 -0.1790 -0.1152 -0.1152 0.0830 0.0830 2.5207 2.5207 2.5512 2.5512 2.6877 2.6877 3.5497 3.5497 3.5837 3.5837 6.3780 6.3780 6.8528 6.8528 7.0491 7.0491 7.1739 7.1739 7.8440 7.8440 8.2844 8.2844 8.6509 8.6509 9.1257 9.1257 9.3383 9.3383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7086 0.7086 0.1663 0.1663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3573 0.0185 ( 12983 PWs) bands (ev): -46.2564 -46.2564 -20.7341 -20.7341 -20.3446 -20.3446 -20.1404 -20.1404 -20.0265 -20.0265 -19.9671 -19.9671 -19.7413 -19.7413 -19.6822 -19.6822 -19.5279 -19.5279 -19.4868 -19.4868 -19.4659 -19.4659 -19.3428 -19.3428 -18.2547 -18.2547 -18.0856 -18.0856 -17.9934 -17.9934 -4.0193 -4.0193 -3.5470 -3.5470 -3.3047 -3.3047 -3.1329 -3.1329 -3.0653 -3.0653 -2.8762 -2.8762 -2.6855 -2.6855 -2.4672 -2.4672 -2.2331 -2.2331 -2.1843 -2.1843 -2.0313 -2.0313 -2.0109 -2.0109 -1.9446 -1.9446 -1.6813 -1.6813 -1.5205 -1.5205 -1.3206 -1.3206 -1.2347 -1.2347 -1.1650 -1.1650 -1.1019 -1.1019 -0.9793 -0.9793 -0.8854 -0.8854 -0.8083 -0.8083 -0.7622 -0.7622 -0.6688 -0.6688 -0.6416 -0.6416 -0.5474 -0.5474 -0.4277 -0.4277 -0.4113 -0.4113 -0.3435 -0.3435 -0.2843 -0.2843 -0.2595 -0.2595 -0.1338 -0.1338 0.1336 0.1336 2.5254 2.5254 2.5540 2.5540 2.6904 2.6904 3.5435 3.5435 3.5818 3.5818 6.4850 6.4850 6.8420 6.8420 7.0443 7.0443 7.0877 7.0877 7.6426 7.6426 8.0847 8.0847 8.8735 8.8735 9.1004 9.1004 9.4942 9.4942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7937 0.7937 0.1865 0.1865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3573-0.5893 ( 12987 PWs) bands (ev): -46.2564 -46.2564 -20.6259 -20.6259 -20.4721 -20.4721 -20.1415 -20.1415 -20.0412 -20.0412 -19.9511 -19.9511 -19.7302 -19.7302 -19.6748 -19.6748 -19.5338 -19.5338 -19.4798 -19.4798 -19.4670 -19.4670 -19.3450 -19.3450 -18.2551 -18.2551 -18.0859 -18.0859 -17.9934 -17.9934 -3.9807 -3.9807 -3.7996 -3.7996 -3.4498 -3.4498 -3.1919 -3.1919 -2.8964 -2.8964 -2.7853 -2.7853 -2.4319 -2.4319 -2.3696 -2.3696 -2.2221 -2.2221 -2.1735 -2.1735 -2.1179 -2.1179 -2.0265 -2.0265 -1.7970 -1.7970 -1.6991 -1.6991 -1.4605 -1.4605 -1.3686 -1.3686 -1.2418 -1.2418 -1.1456 -1.1456 -1.0753 -1.0753 -1.0264 -1.0264 -0.8916 -0.8916 -0.8345 -0.8345 -0.7697 -0.7697 -0.7062 -0.7062 -0.6299 -0.6299 -0.5632 -0.5632 -0.5143 -0.5143 -0.4502 -0.4502 -0.3825 -0.3825 -0.3039 -0.3039 -0.2557 -0.2557 -0.1294 -0.1294 0.1563 0.1563 2.5259 2.5259 2.5561 2.5561 2.6912 2.6912 3.5434 3.5434 3.5783 3.5783 6.6228 6.6228 6.8266 6.8266 6.9174 6.9174 7.0900 7.0900 7.4928 7.4928 7.8812 7.8812 9.0295 9.0295 9.4817 9.4817 9.5793 9.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7950 0.7950 0.2291 0.2291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3573-0.3867 ( 13001 PWs) bands (ev): -46.2564 -46.2564 -20.7282 -20.7282 -20.3531 -20.3531 -20.1408 -20.1408 -20.0442 -20.0442 -19.9515 -19.9515 -19.7222 -19.7222 -19.6953 -19.6953 -19.5321 -19.5321 -19.4836 -19.4836 -19.4628 -19.4628 -19.3458 -19.3458 -18.2548 -18.2548 -18.0857 -18.0857 -17.9934 -17.9934 -3.8661 -3.8661 -3.6790 -3.6790 -3.4007 -3.4007 -3.2892 -3.2892 -2.9383 -2.9383 -2.8411 -2.8411 -2.6162 -2.6162 -2.4316 -2.4316 -2.1990 -2.1990 -2.1510 -2.1510 -2.0137 -2.0137 -1.9566 -1.9566 -1.9184 -1.9184 -1.8454 -1.8454 -1.5969 -1.5969 -1.3988 -1.3988 -1.2492 -1.2492 -1.1630 -1.1630 -1.0995 -1.0995 -0.9902 -0.9902 -0.8465 -0.8465 -0.7746 -0.7746 -0.7343 -0.7343 -0.6644 -0.6644 -0.6125 -0.6125 -0.5203 -0.5203 -0.4558 -0.4558 -0.4353 -0.4353 -0.3389 -0.3389 -0.2825 -0.2825 -0.2380 -0.2380 -0.1177 -0.1177 0.1273 0.1273 2.5219 2.5219 2.5529 2.5529 2.6884 2.6884 3.5506 3.5506 3.5793 3.5793 6.4645 6.4645 6.8310 6.8310 7.0565 7.0565 7.0996 7.0996 7.6329 7.6329 8.0373 8.0373 8.8912 8.8912 9.3942 9.3942 9.5797 9.5797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6956 0.6956 0.2162 0.2162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4787 0.0614 ( 12951 PWs) bands (ev): -46.2564 -46.2564 -20.8066 -20.8066 -20.2777 -20.2777 -20.0975 -20.0975 -20.0345 -20.0345 -19.9532 -19.9532 -19.6813 -19.6813 -19.6585 -19.6585 -19.5840 -19.5840 -19.5492 -19.5492 -19.4656 -19.4656 -19.3413 -19.3413 -18.2579 -18.2579 -18.0966 -18.0966 -17.9956 -17.9956 -3.7289 -3.7289 -3.4832 -3.4832 -3.1696 -3.1696 -3.1130 -3.1130 -3.0528 -3.0528 -2.9345 -2.9345 -2.8047 -2.8047 -2.7182 -2.7182 -2.3869 -2.3869 -2.2284 -2.2284 -2.0989 -2.0989 -1.9543 -1.9543 -1.8978 -1.8978 -1.7584 -1.7584 -1.6276 -1.6276 -1.3239 -1.3239 -1.2038 -1.2038 -1.0935 -1.0935 -1.0538 -1.0538 -0.9467 -0.9467 -0.9087 -0.9087 -0.7825 -0.7825 -0.7224 -0.7224 -0.6656 -0.6656 -0.6052 -0.6052 -0.4731 -0.4731 -0.4311 -0.4311 -0.3579 -0.3579 -0.3126 -0.3126 -0.2792 -0.2792 -0.1972 -0.1972 -0.1631 -0.1631 -0.1066 -0.1066 2.5090 2.5090 2.5436 2.5436 2.6822 2.6822 3.4492 3.4492 3.6117 3.6117 6.3913 6.3913 6.8383 6.8383 7.0323 7.0323 7.1646 7.1646 7.8180 7.8180 8.4290 8.4290 8.5731 8.5731 9.4289 9.4289 9.5547 9.5547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0248 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4787 0.2640 ( 12970 PWs) bands (ev): -46.2564 -46.2564 -20.7495 -20.7495 -20.3529 -20.3529 -20.0935 -20.0935 -20.0314 -20.0314 -19.9572 -19.9572 -19.6900 -19.6900 -19.6397 -19.6397 -19.5928 -19.5928 -19.5411 -19.5411 -19.4646 -19.4646 -19.3389 -19.3389 -18.2584 -18.2584 -18.0972 -18.0972 -17.9957 -17.9957 -3.8684 -3.8684 -3.5291 -3.5291 -3.3588 -3.3588 -3.1869 -3.1869 -2.9971 -2.9971 -2.7503 -2.7503 -2.6906 -2.6906 -2.4823 -2.4823 -2.2844 -2.2844 -2.1488 -2.1488 -2.0850 -2.0850 -2.0728 -2.0728 -1.9593 -1.9593 -1.7298 -1.7298 -1.5766 -1.5766 -1.2918 -1.2918 -1.2102 -1.2102 -1.1524 -1.1524 -1.0359 -1.0359 -1.0151 -1.0151 -0.8864 -0.8864 -0.7887 -0.7887 -0.7299 -0.7299 -0.6613 -0.6613 -0.5896 -0.5896 -0.5116 -0.5116 -0.4529 -0.4529 -0.4077 -0.4077 -0.3433 -0.3433 -0.2946 -0.2946 -0.2383 -0.2383 -0.1541 -0.1541 -0.0957 -0.0957 2.5188 2.5188 2.5514 2.5514 2.6878 2.6878 3.4331 3.4331 3.6107 3.6107 6.4872 6.4872 6.8274 6.8274 7.0290 7.0290 7.0863 7.0863 7.5811 7.5811 8.2656 8.2656 8.7714 8.7714 9.6517 9.6517 9.7880 9.7880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0267 0.0267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4787-0.3438 ( 12983 PWs) bands (ev): -46.2564 -46.2564 -20.6567 -20.6567 -20.4624 -20.4624 -20.0933 -20.0933 -20.0262 -20.0262 -19.9667 -19.9667 -19.6805 -19.6805 -19.6253 -19.6253 -19.5957 -19.5957 -19.5345 -19.5345 -19.4749 -19.4749 -19.3379 -19.3379 -18.2589 -18.2589 -18.0978 -18.0978 -17.9957 -17.9957 -3.9362 -3.9362 -3.6176 -3.6176 -3.5007 -3.5007 -3.1383 -3.1383 -2.9443 -2.9443 -2.6546 -2.6546 -2.5057 -2.5057 -2.4558 -2.4558 -2.3396 -2.3396 -2.1482 -2.1482 -2.0741 -2.0741 -2.0592 -2.0592 -1.7532 -1.7532 -1.6949 -1.6949 -1.5827 -1.5827 -1.3825 -1.3825 -1.2481 -1.2481 -1.1474 -1.1474 -1.0212 -1.0212 -1.0119 -1.0119 -0.9284 -0.9284 -0.8583 -0.8583 -0.7062 -0.7062 -0.6355 -0.6355 -0.5942 -0.5942 -0.5414 -0.5414 -0.4889 -0.4889 -0.4021 -0.4021 -0.3496 -0.3496 -0.2979 -0.2979 -0.2800 -0.2800 -0.1651 -0.1651 -0.1044 -0.1044 2.5254 2.5254 2.5592 2.5592 2.6935 2.6935 3.4205 3.4205 3.6079 3.6079 6.6345 6.6345 6.8072 6.8072 6.9152 6.9152 7.0754 7.0754 7.4205 7.4205 8.0880 8.0880 8.8935 8.8935 9.7693 9.7693 9.9873 9.9873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0328 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4787-0.1412 ( 12959 PWs) bands (ev): -46.2564 -46.2564 -20.7483 -20.7483 -20.3547 -20.3547 -20.0974 -20.0974 -20.0302 -20.0302 -19.9606 -19.9606 -19.6745 -19.6745 -19.6414 -19.6414 -19.5871 -19.5871 -19.5405 -19.5405 -19.4770 -19.4770 -19.3401 -19.3401 -18.2584 -18.2584 -18.0972 -18.0972 -17.9956 -17.9956 -3.8196 -3.8196 -3.5526 -3.5526 -3.3686 -3.3686 -3.3050 -3.3050 -2.8783 -2.8783 -2.7390 -2.7390 -2.5868 -2.5868 -2.4826 -2.4826 -2.3168 -2.3168 -2.2799 -2.2799 -2.1403 -2.1403 -2.0058 -2.0058 -1.9105 -1.9105 -1.8368 -1.8368 -1.5681 -1.5681 -1.3510 -1.3510 -1.2599 -1.2599 -1.0813 -1.0813 -0.9924 -0.9924 -0.9785 -0.9785 -0.8274 -0.8274 -0.7939 -0.7939 -0.7049 -0.7049 -0.6694 -0.6694 -0.6259 -0.6259 -0.5161 -0.5161 -0.4249 -0.4249 -0.3983 -0.3983 -0.3442 -0.3442 -0.2933 -0.2933 -0.2441 -0.2441 -0.1691 -0.1691 -0.1059 -0.1059 2.5176 2.5176 2.5505 2.5505 2.6871 2.6871 3.4332 3.4332 3.6090 3.6090 6.4885 6.4885 6.8107 6.8107 7.0428 7.0428 7.0861 7.0861 7.5801 7.5801 8.2503 8.2503 8.7703 8.7703 9.4526 9.4526 9.7680 9.7680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0303 0.0303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2697-0.0000 ( 12957 PWs) bands (ev): -46.2564 -46.2564 -20.8119 -20.8119 -20.2773 -20.2773 -20.1039 -20.1039 -20.0259 -20.0259 -19.9665 -19.9665 -19.6779 -19.6779 -19.6376 -19.6376 -19.5807 -19.5807 -19.5507 -19.5507 -19.4766 -19.4766 -19.3387 -19.3387 -18.2580 -18.2580 -18.0968 -18.0968 -17.9955 -17.9955 -3.7032 -3.7032 -3.4501 -3.4501 -3.1781 -3.1781 -3.1256 -3.1256 -3.0400 -3.0400 -2.8518 -2.8518 -2.8188 -2.8188 -2.7167 -2.7167 -2.5170 -2.5170 -2.4068 -2.4068 -2.2147 -2.2147 -1.9836 -1.9836 -1.9201 -1.9201 -1.7830 -1.7830 -1.6093 -1.6093 -1.3399 -1.3399 -1.2805 -1.2805 -1.1278 -1.1278 -0.9069 -0.9069 -0.8873 -0.8873 -0.8691 -0.8691 -0.7335 -0.7335 -0.6723 -0.6723 -0.6151 -0.6151 -0.5881 -0.5881 -0.4572 -0.4572 -0.4408 -0.4408 -0.3480 -0.3480 -0.2695 -0.2695 -0.1843 -0.1843 -0.1713 -0.1713 -0.1230 -0.1230 -0.1032 -0.1032 2.5049 2.5049 2.5180 2.5180 2.6582 2.6582 3.4493 3.4493 3.5958 3.5958 6.4078 6.4078 6.8258 6.8258 7.0301 7.0301 7.1560 7.1560 7.8160 7.8160 8.4469 8.4469 8.5771 8.5771 8.6805 8.6805 9.5495 9.5495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0759 0.0759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2697 0.2026 ( 12977 PWs) bands (ev): -46.2564 -46.2564 -20.7533 -20.7533 -20.3548 -20.3548 -20.0992 -20.0992 -20.0353 -20.0353 -19.9582 -19.9582 -19.6689 -19.6689 -19.6381 -19.6381 -19.5931 -19.5931 -19.5427 -19.5427 -19.4678 -19.4678 -19.3383 -19.3383 -18.2586 -18.2586 -18.0974 -18.0974 -17.9956 -17.9956 -3.8186 -3.8186 -3.4485 -3.4485 -3.3629 -3.3629 -3.3051 -3.3051 -2.9830 -2.9830 -2.7386 -2.7386 -2.6738 -2.6738 -2.5133 -2.5133 -2.3829 -2.3829 -2.2616 -2.2616 -2.1726 -2.1726 -2.1049 -2.1049 -1.9041 -1.9041 -1.8353 -1.8353 -1.5974 -1.5974 -1.3555 -1.3555 -1.2903 -1.2903 -1.1661 -1.1661 -0.9300 -0.9300 -0.8325 -0.8325 -0.8014 -0.8014 -0.7665 -0.7665 -0.7293 -0.7293 -0.6655 -0.6655 -0.5592 -0.5592 -0.4775 -0.4775 -0.4339 -0.4339 -0.3739 -0.3739 -0.3353 -0.3353 -0.2190 -0.2190 -0.1507 -0.1507 -0.1333 -0.1333 -0.1091 -0.1091 2.5114 2.5114 2.5250 2.5250 2.6647 2.6647 3.4336 3.4336 3.5993 3.5993 6.4985 6.4985 6.8118 6.8118 7.0285 7.0285 7.0818 7.0818 7.5769 7.5769 8.2530 8.2530 8.6920 8.6920 9.0444 9.0444 9.7041 9.7041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0599 0.0599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2697-0.4052 ( 12986 PWs) bands (ev): -46.2564 -46.2564 -20.6588 -20.6588 -20.4665 -20.4665 -20.0937 -20.0937 -20.0432 -20.0432 -19.9522 -19.9522 -19.6722 -19.6722 -19.6223 -19.6223 -19.6073 -19.6073 -19.5373 -19.5373 -19.4606 -19.4606 -19.3377 -19.3377 -18.2591 -18.2591 -18.0979 -18.0979 -17.9958 -17.9958 -3.9187 -3.9187 -3.5332 -3.5332 -3.4030 -3.4030 -3.2834 -3.2834 -3.0662 -3.0662 -2.6488 -2.6488 -2.5713 -2.5713 -2.4365 -2.4365 -2.3559 -2.3559 -2.1634 -2.1634 -2.1432 -2.1432 -2.0940 -2.0940 -1.8216 -1.8216 -1.7033 -1.7033 -1.5889 -1.5889 -1.3645 -1.3645 -1.3292 -1.3292 -1.0986 -1.0986 -1.0500 -1.0500 -1.0018 -1.0018 -0.9262 -0.9262 -0.7285 -0.7285 -0.6583 -0.6583 -0.5950 -0.5950 -0.5617 -0.5617 -0.5295 -0.5295 -0.4985 -0.4985 -0.3725 -0.3725 -0.3270 -0.3270 -0.2389 -0.2389 -0.1718 -0.1718 -0.1367 -0.1367 -0.1069 -0.1069 2.5139 2.5139 2.5343 2.5343 2.6726 2.6726 3.4217 3.4217 3.6024 3.6024 6.6325 6.6325 6.8048 6.8048 6.9216 6.9216 7.0634 7.0634 7.4156 7.4156 8.0525 8.0525 8.8527 8.8527 9.6740 9.6740 9.8019 9.8020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0482 0.0482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2697-0.2026 ( 12977 PWs) bands (ev): -46.2564 -46.2564 -20.7533 -20.7533 -20.3548 -20.3548 -20.0992 -20.0992 -20.0353 -20.0353 -19.9582 -19.9582 -19.6689 -19.6689 -19.6381 -19.6381 -19.5931 -19.5931 -19.5427 -19.5427 -19.4678 -19.4678 -19.3383 -19.3383 -18.2586 -18.2586 -18.0974 -18.0974 -17.9956 -17.9956 -3.8186 -3.8186 -3.4485 -3.4485 -3.3629 -3.3629 -3.3051 -3.3051 -2.9830 -2.9830 -2.7386 -2.7386 -2.6738 -2.6738 -2.5133 -2.5133 -2.3829 -2.3829 -2.2616 -2.2616 -2.1726 -2.1726 -2.1049 -2.1049 -1.9041 -1.9041 -1.8353 -1.8353 -1.5974 -1.5974 -1.3555 -1.3555 -1.2903 -1.2903 -1.1661 -1.1661 -0.9300 -0.9300 -0.8325 -0.8325 -0.8014 -0.8014 -0.7665 -0.7665 -0.7293 -0.7293 -0.6655 -0.6655 -0.5592 -0.5592 -0.4775 -0.4775 -0.4339 -0.4339 -0.3739 -0.3739 -0.3353 -0.3353 -0.2190 -0.2190 -0.1507 -0.1507 -0.1333 -0.1333 -0.1091 -0.1091 2.5114 2.5114 2.5250 2.5250 2.6647 2.6647 3.4336 3.4336 3.5993 3.5993 6.4985 6.4985 6.8118 6.8118 7.0285 7.0285 7.0818 7.0818 7.5769 7.5769 8.2530 8.2530 8.6920 8.6920 9.0444 9.0444 9.7041 9.7041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0599 0.0599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1214-0.1227 ( 12988 PWs) bands (ev): -46.2564 -46.2564 -20.8098 -20.8098 -20.2775 -20.2775 -20.0943 -20.0943 -20.0333 -20.0333 -19.9635 -19.9635 -19.6820 -19.6820 -19.6512 -19.6512 -19.5830 -19.5830 -19.5507 -19.5507 -19.4615 -19.4615 -19.3418 -19.3418 -18.2580 -18.2580 -18.0968 -18.0968 -17.9953 -17.9953 -3.7603 -3.7603 -3.3892 -3.3892 -3.1425 -3.1425 -3.1092 -3.1092 -3.0505 -3.0505 -2.9838 -2.9838 -2.8328 -2.8328 -2.7993 -2.7993 -2.4247 -2.4247 -2.2745 -2.2745 -2.0853 -2.0853 -1.9925 -1.9925 -1.8669 -1.8669 -1.7573 -1.7573 -1.6255 -1.6255 -1.3098 -1.3098 -1.1912 -1.1912 -1.1326 -1.1326 -1.0482 -1.0482 -0.9975 -0.9975 -0.9004 -0.9004 -0.7633 -0.7633 -0.7409 -0.7409 -0.6501 -0.6501 -0.5704 -0.5704 -0.4352 -0.4352 -0.4116 -0.4116 -0.3456 -0.3456 -0.3039 -0.3039 -0.2238 -0.2238 -0.1816 -0.1816 -0.1324 -0.1324 -0.0700 -0.0700 2.4911 2.4911 2.5385 2.5385 2.6759 2.6759 3.4477 3.4477 3.6070 3.6070 6.3868 6.3868 6.8443 6.8443 7.0092 7.0092 7.1756 7.1756 7.8146 7.8146 8.4406 8.4406 8.5775 8.5775 9.1929 9.1929 9.5509 9.5509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0348 0.0348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1214 0.0799 ( 12992 PWs) bands (ev): -46.2564 -46.2564 -20.7528 -20.7528 -20.3530 -20.3530 -20.0959 -20.0959 -20.0407 -20.0407 -19.9496 -19.9496 -19.6822 -19.6822 -19.6389 -19.6389 -19.5924 -19.5924 -19.5419 -19.5419 -19.4575 -19.4575 -19.3460 -19.3460 -18.2585 -18.2585 -18.0974 -18.0974 -17.9954 -17.9954 -3.8681 -3.8681 -3.4480 -3.4480 -3.3628 -3.3628 -3.2380 -3.2380 -2.9329 -2.9329 -2.8207 -2.8207 -2.7006 -2.7006 -2.4814 -2.4814 -2.3455 -2.3455 -2.2721 -2.2721 -2.1337 -2.1337 -2.0243 -2.0243 -1.9588 -1.9588 -1.8008 -1.8008 -1.5473 -1.5473 -1.3833 -1.3833 -1.1919 -1.1919 -1.0857 -1.0857 -1.0209 -1.0209 -0.9863 -0.9863 -0.8769 -0.8769 -0.7917 -0.7917 -0.7013 -0.7013 -0.6412 -0.6412 -0.5702 -0.5702 -0.5118 -0.5118 -0.4387 -0.4387 -0.3638 -0.3638 -0.3154 -0.3154 -0.2587 -0.2587 -0.2010 -0.2010 -0.1201 -0.1201 -0.0941 -0.0941 2.4981 2.4981 2.5476 2.5476 2.6806 2.6806 3.4308 3.4308 3.6049 3.6049 6.4863 6.4863 6.8070 6.8070 7.0370 7.0370 7.0884 7.0884 7.5793 7.5793 8.2658 8.2658 8.7376 8.7376 9.1822 9.1822 9.7134 9.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0404 0.0404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1214-0.5279 ( 12980 PWs) bands (ev): -46.2564 -46.2564 -20.6584 -20.6584 -20.4646 -20.4646 -20.0940 -20.0940 -20.0413 -20.0413 -19.9543 -19.9543 -19.6715 -19.6715 -19.6236 -19.6236 -19.6022 -19.6022 -19.5355 -19.5355 -19.4622 -19.4622 -19.3455 -19.3455 -18.2590 -18.2590 -18.0979 -18.0979 -17.9954 -17.9954 -3.9300 -3.9300 -3.5194 -3.5194 -3.4837 -3.4837 -3.2860 -3.2860 -2.9065 -2.9065 -2.7010 -2.7010 -2.5235 -2.5235 -2.4358 -2.4358 -2.4100 -2.4100 -2.1301 -2.1301 -2.0787 -2.0787 -2.0588 -2.0588 -1.8598 -1.8598 -1.7118 -1.7118 -1.5777 -1.5777 -1.3640 -1.3640 -1.3350 -1.3350 -1.1694 -1.1694 -1.0005 -1.0005 -0.9765 -0.9765 -0.9480 -0.9480 -0.7399 -0.7399 -0.6873 -0.6873 -0.6432 -0.6432 -0.5813 -0.5813 -0.5239 -0.5239 -0.4325 -0.4325 -0.3898 -0.3898 -0.3391 -0.3391 -0.3002 -0.3002 -0.2135 -0.2135 -0.1225 -0.1225 -0.0970 -0.0970 2.5010 2.5010 2.5574 2.5574 2.6864 2.6864 3.4192 3.4192 3.6038 3.6038 6.6166 6.6166 6.7926 6.7926 6.9306 6.9306 7.0808 7.0808 7.4171 7.4171 8.0641 8.0641 8.8609 8.8609 9.6306 9.6306 9.8066 9.8066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0436 0.0436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1214-0.3253 ( 12983 PWs) bands (ev): -46.2564 -46.2564 -20.7505 -20.7505 -20.3561 -20.3561 -20.0928 -20.0928 -20.0318 -20.0318 -19.9696 -19.9696 -19.6634 -19.6634 -19.6465 -19.6465 -19.5896 -19.5896 -19.5433 -19.5433 -19.4659 -19.4659 -19.3414 -19.3414 -18.2585 -18.2585 -18.0973 -18.0973 -17.9954 -17.9954 -3.8157 -3.8157 -3.5024 -3.5024 -3.3692 -3.3692 -3.2919 -3.2919 -2.9848 -2.9848 -2.7454 -2.7454 -2.6918 -2.6918 -2.5231 -2.5231 -2.3027 -2.3027 -2.1930 -2.1930 -2.0715 -2.0715 -2.0124 -2.0124 -1.9835 -1.9835 -1.8057 -1.8057 -1.5959 -1.5959 -1.3655 -1.3655 -1.2398 -1.2398 -1.1815 -1.1815 -1.0387 -1.0387 -0.9767 -0.9767 -0.8784 -0.8784 -0.7678 -0.7678 -0.6809 -0.6809 -0.6115 -0.6115 -0.5240 -0.5240 -0.5135 -0.5135 -0.4331 -0.4331 -0.3811 -0.3811 -0.3311 -0.3311 -0.2588 -0.2588 -0.2234 -0.2234 -0.1207 -0.1207 -0.0746 -0.0746 2.4955 2.4955 2.5482 2.5482 2.6806 2.6806 3.4327 3.4327 3.6059 3.6059 6.4728 6.4728 6.8168 6.8168 7.0292 7.0292 7.0988 7.0988 7.5754 7.5754 8.2416 8.2416 8.7590 8.7590 9.6535 9.6535 9.6995 9.6995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0377 0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0876-0.1841 ( 12995 PWs) bands (ev): -46.2564 -46.2564 -20.7920 -20.7920 -20.2680 -20.2680 -20.1385 -20.1385 -20.0318 -20.0318 -19.9659 -19.9659 -19.7422 -19.7422 -19.6959 -19.6959 -19.5259 -19.5259 -19.4902 -19.4902 -19.4628 -19.4628 -19.3436 -19.3436 -18.2544 -18.2544 -18.0854 -18.0854 -17.9934 -17.9934 -3.8287 -3.8287 -3.5933 -3.5933 -3.1505 -3.1505 -3.1134 -3.1134 -3.0109 -3.0109 -2.9969 -2.9969 -2.7619 -2.7619 -2.7264 -2.7264 -2.4969 -2.4969 -2.1526 -2.1526 -1.9788 -1.9788 -1.8819 -1.8819 -1.7728 -1.7728 -1.7446 -1.7446 -1.7159 -1.7159 -1.2920 -1.2920 -1.2499 -1.2499 -1.2060 -1.2060 -1.1502 -1.1502 -0.9864 -0.9864 -0.9440 -0.9440 -0.8015 -0.8015 -0.7347 -0.7347 -0.6675 -0.6675 -0.5780 -0.5780 -0.4704 -0.4704 -0.4019 -0.4019 -0.3449 -0.3449 -0.3105 -0.3105 -0.2738 -0.2738 -0.1790 -0.1790 -0.1153 -0.1153 0.0830 0.0830 2.5207 2.5207 2.5512 2.5512 2.6877 2.6877 3.5497 3.5497 3.5837 3.5837 6.3780 6.3780 6.8528 6.8528 7.0491 7.0491 7.1739 7.1739 7.8440 7.8440 8.2844 8.2844 8.6509 8.6509 9.1257 9.1257 9.3383 9.3383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7086 0.7086 0.1663 0.1663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0876 0.0185 ( 12983 PWs) bands (ev): -46.2564 -46.2564 -20.7341 -20.7341 -20.3446 -20.3446 -20.1404 -20.1404 -20.0265 -20.0265 -19.9671 -19.9671 -19.7413 -19.7413 -19.6822 -19.6822 -19.5279 -19.5279 -19.4868 -19.4868 -19.4659 -19.4659 -19.3428 -19.3428 -18.2547 -18.2547 -18.0856 -18.0856 -17.9934 -17.9934 -4.0193 -4.0193 -3.5470 -3.5470 -3.3047 -3.3047 -3.1329 -3.1329 -3.0653 -3.0653 -2.8762 -2.8762 -2.6855 -2.6855 -2.4672 -2.4672 -2.2331 -2.2331 -2.1843 -2.1843 -2.0313 -2.0313 -2.0109 -2.0109 -1.9446 -1.9446 -1.6813 -1.6813 -1.5205 -1.5205 -1.3206 -1.3206 -1.2347 -1.2347 -1.1650 -1.1650 -1.1019 -1.1019 -0.9793 -0.9793 -0.8854 -0.8854 -0.8083 -0.8083 -0.7622 -0.7622 -0.6688 -0.6688 -0.6416 -0.6416 -0.5474 -0.5474 -0.4277 -0.4277 -0.4113 -0.4113 -0.3434 -0.3434 -0.2843 -0.2843 -0.2595 -0.2595 -0.1338 -0.1338 0.1336 0.1336 2.5254 2.5254 2.5540 2.5540 2.6904 2.6904 3.5435 3.5435 3.5818 3.5818 6.4850 6.4850 6.8420 6.8420 7.0443 7.0443 7.0877 7.0877 7.6426 7.6426 8.0847 8.0847 8.8735 8.8735 9.1004 9.1004 9.4942 9.4942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7937 0.7937 0.1865 0.1865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0876-0.5893 ( 12987 PWs) bands (ev): -46.2564 -46.2564 -20.6259 -20.6259 -20.4721 -20.4721 -20.1415 -20.1415 -20.0412 -20.0412 -19.9511 -19.9511 -19.7302 -19.7302 -19.6748 -19.6748 -19.5338 -19.5338 -19.4798 -19.4798 -19.4670 -19.4670 -19.3450 -19.3450 -18.2551 -18.2551 -18.0859 -18.0859 -17.9934 -17.9934 -3.9807 -3.9807 -3.7996 -3.7996 -3.4498 -3.4498 -3.1919 -3.1919 -2.8964 -2.8964 -2.7853 -2.7853 -2.4319 -2.4319 -2.3696 -2.3696 -2.2221 -2.2221 -2.1735 -2.1735 -2.1179 -2.1179 -2.0265 -2.0265 -1.7970 -1.7970 -1.6991 -1.6991 -1.4605 -1.4605 -1.3686 -1.3686 -1.2418 -1.2418 -1.1456 -1.1456 -1.0753 -1.0753 -1.0264 -1.0264 -0.8916 -0.8916 -0.8345 -0.8345 -0.7697 -0.7697 -0.7062 -0.7062 -0.6299 -0.6299 -0.5632 -0.5632 -0.5143 -0.5143 -0.4502 -0.4502 -0.3825 -0.3825 -0.3039 -0.3039 -0.2557 -0.2557 -0.1294 -0.1294 0.1563 0.1563 2.5259 2.5259 2.5561 2.5561 2.6912 2.6912 3.5434 3.5434 3.5783 3.5783 6.6228 6.6228 6.8266 6.8266 6.9174 6.9174 7.0900 7.0900 7.4928 7.4928 7.8812 7.8812 9.0295 9.0295 9.4817 9.4817 9.5793 9.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7950 0.7950 0.2291 0.2291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0876-0.3867 ( 13001 PWs) bands (ev): -46.2564 -46.2564 -20.7282 -20.7282 -20.3531 -20.3531 -20.1408 -20.1408 -20.0442 -20.0442 -19.9515 -19.9515 -19.7222 -19.7222 -19.6953 -19.6953 -19.5321 -19.5321 -19.4836 -19.4836 -19.4628 -19.4628 -19.3458 -19.3458 -18.2548 -18.2548 -18.0857 -18.0857 -17.9934 -17.9934 -3.8661 -3.8661 -3.6790 -3.6790 -3.4007 -3.4007 -3.2892 -3.2892 -2.9383 -2.9383 -2.8411 -2.8411 -2.6162 -2.6162 -2.4316 -2.4316 -2.1990 -2.1990 -2.1510 -2.1510 -2.0137 -2.0137 -1.9566 -1.9566 -1.9184 -1.9184 -1.8454 -1.8454 -1.5969 -1.5969 -1.3988 -1.3988 -1.2492 -1.2492 -1.1630 -1.1630 -1.0995 -1.0995 -0.9902 -0.9902 -0.8465 -0.8465 -0.7746 -0.7746 -0.7343 -0.7343 -0.6644 -0.6644 -0.6125 -0.6125 -0.5203 -0.5203 -0.4558 -0.4558 -0.4353 -0.4353 -0.3389 -0.3389 -0.2825 -0.2825 -0.2380 -0.2380 -0.1177 -0.1177 0.1273 0.1273 2.5219 2.5219 2.5529 2.5529 2.6884 2.6884 3.5506 3.5506 3.5793 3.5793 6.4645 6.4645 6.8310 6.8310 7.0565 7.0565 7.0996 7.0996 7.6329 7.6329 8.0373 8.0373 8.8912 8.8912 9.3942 9.3942 9.5797 9.5797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6956 0.6956 0.2162 0.2162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2966-0.2455 ( 12992 PWs) bands (ev): -46.2564 -46.2564 -20.7774 -20.7774 -20.2535 -20.2535 -20.1754 -20.1754 -20.0361 -20.0361 -19.9552 -19.9552 -19.7641 -19.7641 -19.7206 -19.7206 -19.5029 -19.5029 -19.4800 -19.4800 -19.4571 -19.4571 -19.3404 -19.3404 -18.2526 -18.2526 -18.0784 -18.0784 -17.9922 -17.9922 -3.8532 -3.8532 -3.7065 -3.7065 -3.2687 -3.2687 -3.0877 -3.0877 -3.0283 -3.0283 -2.9466 -2.9466 -2.6669 -2.6669 -2.6011 -2.6011 -2.5250 -2.5250 -1.9877 -1.9877 -1.8852 -1.8852 -1.8004 -1.8004 -1.7390 -1.7390 -1.7256 -1.7256 -1.6347 -1.6347 -1.4901 -1.4901 -1.3891 -1.3891 -1.1163 -1.1163 -1.1036 -1.1036 -1.1001 -1.1001 -1.0054 -1.0054 -0.8298 -0.8298 -0.7878 -0.7878 -0.7765 -0.7765 -0.5346 -0.5346 -0.5232 -0.5232 -0.4096 -0.4096 -0.3634 -0.3634 -0.3123 -0.3123 -0.2467 -0.2467 -0.2065 -0.2065 -0.1784 -0.1784 0.1827 0.1827 2.5388 2.5388 2.5713 2.5713 2.7050 2.7050 3.5293 3.5293 3.6633 3.6633 6.3769 6.3769 6.8539 6.8539 7.0912 7.0912 7.1615 7.1615 7.8767 7.8767 8.1428 8.1428 8.7492 8.7492 9.1633 9.1633 9.2095 9.2095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9158 0.9158 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2966-0.0429 ( 12980 PWs) bands (ev): -46.2564 -46.2564 -20.7171 -20.7171 -20.3364 -20.3364 -20.1751 -20.1751 -20.0258 -20.0258 -19.9580 -19.9580 -19.7702 -19.7702 -19.7047 -19.7047 -19.5026 -19.5026 -19.4836 -19.4836 -19.4522 -19.4522 -19.3400 -19.3400 -18.2527 -18.2527 -18.0784 -18.0784 -17.9922 -17.9922 -4.0770 -4.0770 -3.6615 -3.6615 -3.2583 -3.2583 -3.2139 -3.2139 -3.0127 -3.0127 -2.8691 -2.8691 -2.6149 -2.6149 -2.4504 -2.4504 -2.1794 -2.1794 -2.0094 -2.0094 -1.9965 -1.9965 -1.9460 -1.9460 -1.9310 -1.9310 -1.6029 -1.6029 -1.5281 -1.5281 -1.3472 -1.3472 -1.2461 -1.2461 -1.1459 -1.1459 -1.1346 -1.1346 -1.0809 -1.0809 -0.9412 -0.9412 -0.8202 -0.8202 -0.7678 -0.7678 -0.7308 -0.7308 -0.6350 -0.6350 -0.5693 -0.5693 -0.4314 -0.4314 -0.3895 -0.3895 -0.3794 -0.3794 -0.3712 -0.3712 -0.3509 -0.3509 -0.2123 -0.2123 0.2465 0.2465 2.5420 2.5420 2.5721 2.5721 2.7069 2.7069 3.5250 3.5250 3.6657 3.6657 6.4859 6.4859 6.8653 6.8653 7.0528 7.0528 7.0902 7.0902 7.6867 7.6867 7.9825 7.9825 8.9600 8.9600 9.2087 9.2087 9.4453 9.4453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9372 0.9372 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2966-0.6506 ( 12987 PWs) bands (ev): -46.2564 -46.2564 -20.6002 -20.6002 -20.4745 -20.4745 -20.1750 -20.1750 -20.0227 -20.0227 -19.9661 -19.9661 -19.7518 -19.7518 -19.6958 -19.6958 -19.5058 -19.5058 -19.4845 -19.4845 -19.4523 -19.4523 -19.3400 -19.3400 -18.2529 -18.2529 -18.0784 -18.0784 -17.9921 -17.9921 -4.0364 -4.0364 -3.9364 -3.9364 -3.4005 -3.4005 -3.1332 -3.1332 -2.9566 -2.9566 -2.7617 -2.7617 -2.3968 -2.3968 -2.2517 -2.2517 -2.1914 -2.1914 -2.1165 -2.1165 -2.0602 -2.0602 -2.0070 -2.0070 -1.8014 -1.8014 -1.5678 -1.5678 -1.3847 -1.3847 -1.3582 -1.3582 -1.3128 -1.3128 -1.1604 -1.1604 -1.0734 -1.0734 -1.0341 -1.0341 -0.8550 -0.8550 -0.8322 -0.8322 -0.8069 -0.8069 -0.7382 -0.7382 -0.6705 -0.6705 -0.6491 -0.6491 -0.5896 -0.5896 -0.5059 -0.5059 -0.4635 -0.4635 -0.3506 -0.3506 -0.3295 -0.3295 -0.2039 -0.2039 0.2814 0.2814 2.5415 2.5415 2.5714 2.5714 2.7065 2.7065 3.5220 3.5220 3.6681 3.6681 6.6442 6.6442 6.8641 6.8641 6.8954 6.8954 7.0926 7.0926 7.5463 7.5463 7.8071 7.8071 9.1342 9.1342 9.4027 9.4027 9.6924 9.6924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9491 0.9491 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2966-0.4481 ( 13018 PWs) bands (ev): -46.2565 -46.2565 -20.7129 -20.7129 -20.3429 -20.3429 -20.1752 -20.1752 -20.0338 -20.0338 -19.9599 -19.9599 -19.7478 -19.7478 -19.7079 -19.7079 -19.5065 -19.5065 -19.4817 -19.4817 -19.4570 -19.4570 -19.3403 -19.3403 -18.2528 -18.2528 -18.0784 -18.0784 -17.9922 -17.9922 -3.9692 -3.9692 -3.7668 -3.7668 -3.3330 -3.3330 -3.2689 -3.2689 -2.9385 -2.9385 -2.8640 -2.8640 -2.5080 -2.5080 -2.4461 -2.4461 -2.1500 -2.1500 -2.0248 -2.0248 -2.0068 -2.0068 -1.9499 -1.9499 -1.9038 -1.9038 -1.6913 -1.6913 -1.4893 -1.4893 -1.4492 -1.4492 -1.3706 -1.3706 -1.0943 -1.0943 -1.0591 -1.0591 -1.0382 -1.0382 -0.9306 -0.9306 -0.9001 -0.9001 -0.8163 -0.8163 -0.7116 -0.7116 -0.5685 -0.5685 -0.5514 -0.5514 -0.4782 -0.4782 -0.4686 -0.4686 -0.3518 -0.3518 -0.3191 -0.3191 -0.2916 -0.2916 -0.1791 -0.1791 0.2428 0.2428 2.5382 2.5382 2.5707 2.5707 2.7047 2.7047 3.5280 3.5280 3.6659 3.6659 6.4744 6.4744 6.8480 6.8480 7.0545 7.0545 7.1069 7.1069 7.6791 7.6791 7.9486 7.9486 8.9721 8.9721 9.2326 9.2326 9.5164 9.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9232 0.9232 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5394 0.0000 ( 12994 PWs) bands (ev): -46.2564 -46.2564 -20.7870 -20.7870 -20.2678 -20.2678 -20.1398 -20.1398 -20.0258 -20.0258 -19.9685 -19.9685 -19.7375 -19.7375 -19.6961 -19.6961 -19.5249 -19.5249 -19.4880 -19.4880 -19.4855 -19.4855 -19.3374 -19.3374 -18.2544 -18.2544 -18.0852 -18.0852 -17.9938 -17.9938 -3.7305 -3.7305 -3.7271 -3.7271 -3.2637 -3.2637 -3.1179 -3.1179 -3.0170 -3.0170 -2.9057 -2.9057 -2.7121 -2.7121 -2.6083 -2.6083 -2.4582 -2.4582 -2.0517 -2.0517 -1.9341 -1.9341 -1.8585 -1.8585 -1.7602 -1.7602 -1.7386 -1.7386 -1.6496 -1.6496 -1.4114 -1.4114 -1.3191 -1.3191 -1.1572 -1.1572 -1.0430 -1.0430 -1.0246 -1.0246 -1.0065 -1.0065 -0.8839 -0.8839 -0.7926 -0.7926 -0.6991 -0.6991 -0.6032 -0.6032 -0.4555 -0.4555 -0.4353 -0.4353 -0.3939 -0.3939 -0.3199 -0.3199 -0.2844 -0.2844 -0.2134 -0.2134 -0.1796 -0.1796 0.0829 0.0829 2.5306 2.5306 2.5675 2.5675 2.7023 2.7023 3.5665 3.5665 3.5802 3.5802 6.3857 6.3857 6.8446 6.8446 7.0804 7.0804 7.1557 7.1557 7.8486 7.8486 8.2636 8.2636 8.6553 8.6553 9.3127 9.3127 9.3457 9.3457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4139 0.4139 0.2056 0.2056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5394 0.2026 ( 12994 PWs) bands (ev): -46.2564 -46.2564 -20.7267 -20.7267 -20.3472 -20.3472 -20.1413 -20.1413 -20.0263 -20.0263 -19.9607 -19.9607 -19.7398 -19.7398 -19.6879 -19.6879 -19.5316 -19.5316 -19.4881 -19.4881 -19.4739 -19.4739 -19.3375 -19.3375 -18.2547 -18.2547 -18.0855 -18.0855 -17.9939 -17.9939 -3.9508 -3.9508 -3.6982 -3.6982 -3.3155 -3.3155 -3.2450 -3.2450 -2.9357 -2.9357 -2.8420 -2.8420 -2.5586 -2.5586 -2.4395 -2.4395 -2.1763 -2.1763 -2.1002 -2.1002 -2.0137 -2.0137 -1.9705 -1.9705 -1.8737 -1.8737 -1.6955 -1.6955 -1.5723 -1.5723 -1.3063 -1.3063 -1.2667 -1.2667 -1.1901 -1.1901 -1.0661 -1.0661 -1.0139 -1.0139 -0.9037 -0.9037 -0.8364 -0.8364 -0.7993 -0.7993 -0.7551 -0.7551 -0.6382 -0.6382 -0.5081 -0.5081 -0.4922 -0.4922 -0.4470 -0.4470 -0.3648 -0.3648 -0.3429 -0.3429 -0.2826 -0.2826 -0.2079 -0.2079 0.1320 0.1320 2.5375 2.5375 2.5699 2.5699 2.7051 2.7051 3.5635 3.5635 3.5753 3.5753 6.4885 6.4885 6.8455 6.8455 7.0489 7.0489 7.0895 7.0895 7.6429 7.6429 8.0761 8.0761 8.8959 8.8959 9.3684 9.3684 9.6433 9.6433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4688 0.4688 0.2706 0.2706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5394-0.4052 ( 12982 PWs) bands (ev): -46.2564 -46.2564 -20.6227 -20.6227 -20.4685 -20.4685 -20.1415 -20.1415 -20.0269 -20.0269 -19.9540 -19.9540 -19.7465 -19.7465 -19.6764 -19.6764 -19.5375 -19.5375 -19.4856 -19.4856 -19.4669 -19.4669 -19.3373 -19.3373 -18.2550 -18.2550 -18.0857 -18.0857 -17.9939 -17.9939 -3.9669 -3.9669 -3.8962 -3.8962 -3.4425 -3.4425 -3.0636 -3.0636 -3.0158 -3.0158 -2.7018 -2.7018 -2.4136 -2.4136 -2.2766 -2.2766 -2.2261 -2.2261 -2.1673 -2.1673 -2.0357 -2.0357 -1.9768 -1.9768 -1.7700 -1.7700 -1.5967 -1.5967 -1.5009 -1.5009 -1.2326 -1.2326 -1.2190 -1.2190 -1.1600 -1.1600 -1.1490 -1.1490 -1.0662 -1.0662 -0.9529 -0.9529 -0.8320 -0.8320 -0.8143 -0.8143 -0.7500 -0.7500 -0.6404 -0.6404 -0.6256 -0.6256 -0.5654 -0.5654 -0.4692 -0.4692 -0.3840 -0.3840 -0.3637 -0.3637 -0.3497 -0.3497 -0.2128 -0.2128 0.1581 0.1581 2.5443 2.5443 2.5718 2.5718 2.7079 2.7079 3.5595 3.5595 3.5715 3.5715 6.6519 6.6519 6.8516 6.8516 6.8951 6.8951 7.0816 7.0816 7.4988 7.4988 7.9176 7.9176 9.0531 9.0531 9.5601 9.5601 9.9301 9.9301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5424 0.5424 0.3285 0.3285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5394-0.2026 ( 12994 PWs) bands (ev): -46.2564 -46.2564 -20.7267 -20.7267 -20.3472 -20.3472 -20.1413 -20.1413 -20.0263 -20.0263 -19.9607 -19.9607 -19.7398 -19.7398 -19.6879 -19.6879 -19.5316 -19.5316 -19.4881 -19.4881 -19.4739 -19.4739 -19.3375 -19.3375 -18.2547 -18.2547 -18.0855 -18.0855 -17.9939 -17.9939 -3.9508 -3.9508 -3.6982 -3.6982 -3.3155 -3.3155 -3.2450 -3.2450 -2.9357 -2.9357 -2.8420 -2.8420 -2.5586 -2.5586 -2.4395 -2.4395 -2.1763 -2.1763 -2.1002 -2.1002 -2.0137 -2.0137 -1.9705 -1.9705 -1.8737 -1.8737 -1.6955 -1.6955 -1.5723 -1.5723 -1.3063 -1.3063 -1.2667 -1.2667 -1.1901 -1.1901 -1.0661 -1.0661 -1.0139 -1.0139 -0.9037 -0.9037 -0.8364 -0.8364 -0.7993 -0.7993 -0.7551 -0.7551 -0.6382 -0.6382 -0.5081 -0.5081 -0.4922 -0.4922 -0.4470 -0.4470 -0.3648 -0.3648 -0.3429 -0.3429 -0.2826 -0.2826 -0.2079 -0.2079 0.1320 0.1320 2.5375 2.5375 2.5699 2.5699 2.7051 2.7051 3.5635 3.5635 3.5753 3.5753 6.4885 6.4885 6.8455 6.8455 7.0489 7.0489 7.0895 7.0895 7.6429 7.6429 8.0761 8.0761 8.8959 8.8959 9.3684 9.3684 9.6433 9.6433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4688 0.4688 0.2706 0.2706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3304-0.0614 ( 12951 PWs) bands (ev): -46.2564 -46.2564 -20.8066 -20.8066 -20.2777 -20.2777 -20.0975 -20.0975 -20.0345 -20.0345 -19.9532 -19.9532 -19.6813 -19.6813 -19.6585 -19.6585 -19.5840 -19.5840 -19.5492 -19.5492 -19.4656 -19.4656 -19.3413 -19.3413 -18.2579 -18.2579 -18.0966 -18.0966 -17.9956 -17.9956 -3.7289 -3.7289 -3.4832 -3.4832 -3.1696 -3.1696 -3.1130 -3.1130 -3.0528 -3.0528 -2.9345 -2.9345 -2.8047 -2.8047 -2.7182 -2.7182 -2.3869 -2.3869 -2.2284 -2.2284 -2.0989 -2.0989 -1.9543 -1.9543 -1.8978 -1.8978 -1.7584 -1.7584 -1.6276 -1.6276 -1.3239 -1.3239 -1.2038 -1.2038 -1.0935 -1.0935 -1.0538 -1.0538 -0.9467 -0.9467 -0.9087 -0.9087 -0.7825 -0.7825 -0.7224 -0.7224 -0.6656 -0.6656 -0.6052 -0.6052 -0.4731 -0.4731 -0.4311 -0.4311 -0.3579 -0.3579 -0.3126 -0.3126 -0.2792 -0.2792 -0.1972 -0.1972 -0.1631 -0.1631 -0.1066 -0.1066 2.5090 2.5090 2.5436 2.5436 2.6822 2.6822 3.4492 3.4492 3.6117 3.6117 6.3913 6.3913 6.8383 6.8383 7.0323 7.0323 7.1646 7.1646 7.8180 7.8180 8.4290 8.4290 8.5731 8.5731 9.4289 9.4289 9.5547 9.5547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0248 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3304 0.1412 ( 12959 PWs) bands (ev): -46.2564 -46.2564 -20.7483 -20.7483 -20.3547 -20.3547 -20.0974 -20.0974 -20.0302 -20.0302 -19.9606 -19.9606 -19.6745 -19.6745 -19.6414 -19.6414 -19.5871 -19.5871 -19.5405 -19.5405 -19.4770 -19.4770 -19.3401 -19.3401 -18.2584 -18.2584 -18.0972 -18.0972 -17.9956 -17.9956 -3.8196 -3.8196 -3.5526 -3.5526 -3.3686 -3.3686 -3.3050 -3.3050 -2.8783 -2.8783 -2.7390 -2.7390 -2.5868 -2.5868 -2.4826 -2.4826 -2.3168 -2.3168 -2.2799 -2.2799 -2.1403 -2.1403 -2.0058 -2.0058 -1.9105 -1.9105 -1.8368 -1.8368 -1.5681 -1.5681 -1.3510 -1.3510 -1.2599 -1.2599 -1.0813 -1.0813 -0.9924 -0.9924 -0.9785 -0.9785 -0.8274 -0.8274 -0.7939 -0.7939 -0.7049 -0.7049 -0.6694 -0.6694 -0.6259 -0.6259 -0.5161 -0.5161 -0.4249 -0.4249 -0.3983 -0.3983 -0.3442 -0.3442 -0.2933 -0.2933 -0.2441 -0.2441 -0.1691 -0.1691 -0.1059 -0.1059 2.5176 2.5176 2.5505 2.5505 2.6871 2.6871 3.4332 3.4332 3.6090 3.6090 6.4885 6.4885 6.8107 6.8107 7.0428 7.0428 7.0861 7.0861 7.5801 7.5801 8.2503 8.2503 8.7703 8.7703 9.4526 9.4526 9.7680 9.7680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0303 0.0303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3304-0.4666 ( 12983 PWs) bands (ev): -46.2564 -46.2564 -20.6567 -20.6567 -20.4624 -20.4624 -20.0933 -20.0933 -20.0262 -20.0262 -19.9667 -19.9667 -19.6805 -19.6805 -19.6253 -19.6253 -19.5957 -19.5957 -19.5345 -19.5345 -19.4749 -19.4749 -19.3379 -19.3379 -18.2589 -18.2589 -18.0978 -18.0978 -17.9957 -17.9957 -3.9362 -3.9362 -3.6176 -3.6176 -3.5007 -3.5007 -3.1383 -3.1383 -2.9443 -2.9443 -2.6546 -2.6546 -2.5057 -2.5057 -2.4558 -2.4558 -2.3396 -2.3396 -2.1482 -2.1482 -2.0741 -2.0741 -2.0592 -2.0592 -1.7532 -1.7532 -1.6949 -1.6949 -1.5827 -1.5827 -1.3825 -1.3825 -1.2481 -1.2481 -1.1474 -1.1474 -1.0212 -1.0212 -1.0119 -1.0119 -0.9284 -0.9284 -0.8583 -0.8583 -0.7062 -0.7062 -0.6355 -0.6355 -0.5942 -0.5942 -0.5414 -0.5414 -0.4889 -0.4889 -0.4021 -0.4021 -0.3496 -0.3496 -0.2979 -0.2979 -0.2800 -0.2800 -0.1651 -0.1651 -0.1044 -0.1044 2.5254 2.5254 2.5592 2.5592 2.6935 2.6935 3.4205 3.4205 3.6079 3.6079 6.6345 6.6345 6.8072 6.8072 6.9152 6.9152 7.0754 7.0754 7.4205 7.4205 8.0880 8.0880 8.8935 8.8935 9.7693 9.7693 9.9873 9.9873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0328 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3304-0.2640 ( 12970 PWs) bands (ev): -46.2564 -46.2564 -20.7495 -20.7495 -20.3529 -20.3529 -20.0935 -20.0935 -20.0314 -20.0314 -19.9572 -19.9572 -19.6900 -19.6900 -19.6397 -19.6397 -19.5928 -19.5928 -19.5411 -19.5411 -19.4646 -19.4646 -19.3389 -19.3389 -18.2584 -18.2584 -18.0972 -18.0972 -17.9957 -17.9957 -3.8684 -3.8684 -3.5291 -3.5291 -3.3588 -3.3588 -3.1869 -3.1869 -2.9971 -2.9971 -2.7503 -2.7503 -2.6906 -2.6906 -2.4823 -2.4823 -2.2844 -2.2844 -2.1488 -2.1488 -2.0850 -2.0850 -2.0728 -2.0728 -1.9593 -1.9593 -1.7298 -1.7298 -1.5766 -1.5766 -1.2918 -1.2918 -1.2102 -1.2102 -1.1524 -1.1524 -1.0359 -1.0359 -1.0151 -1.0151 -0.8864 -0.8864 -0.7887 -0.7887 -0.7299 -0.7299 -0.6613 -0.6613 -0.5896 -0.5896 -0.5116 -0.5116 -0.4529 -0.4529 -0.4077 -0.4077 -0.3433 -0.3433 -0.2946 -0.2946 -0.2383 -0.2383 -0.1541 -0.1541 -0.0957 -0.0957 2.5188 2.5188 2.5514 2.5514 2.6878 2.6878 3.4331 3.4331 3.6107 3.6107 6.4872 6.4872 6.8274 6.8274 7.0290 7.0290 7.0863 7.0863 7.5811 7.5811 8.2656 8.2656 8.7714 8.7714 9.6517 9.6517 9.7880 9.7880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0267 0.0267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.5618 ev ! total energy = -754.55015985 Ry Harris-Foulkes estimate = -754.55015985 Ry estimated scf accuracy < 6.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -436.92151864 Ry hartree contribution = 283.57639372 Ry xc contribution = -175.42179837 Ry ewald contribution = -425.78221065 Ry smearing contrib. (-TS) = -0.00102591 Ry convergence has been achieved in 16 iterations Writing output data file NaZr2NiF11.save init_run : 11.12s CPU 11.38s WALL ( 1 calls) electrons : 444.43s CPU 449.57s WALL ( 1 calls) Called by init_run: wfcinit : 10.69s CPU 10.89s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 379.32s CPU 383.27s WALL ( 16 calls) sum_band : 63.94s CPU 64.84s WALL ( 16 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.12s CPU 0.13s WALL ( 17 calls) newd : 0.84s CPU 0.86s WALL ( 17 calls) mix_rho : 0.13s CPU 0.12s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.81s CPU 0.78s WALL ( 1683 calls) cegterg : 373.00s CPU 376.69s WALL ( 816 calls) Called by sum_band: sum_band:bec : 2.36s CPU 2.38s WALL ( 816 calls) addusdens : 0.67s CPU 0.68s WALL ( 16 calls) Called by *egterg: h_psi : 271.89s CPU 275.61s WALL ( 2717 calls) s_psi : 9.30s CPU 9.45s WALL ( 2717 calls) g_psi : 0.38s CPU 0.30s WALL ( 1850 calls) cdiaghg : 64.11s CPU 64.36s WALL ( 2666 calls) cegterg:over : 13.00s CPU 12.87s WALL ( 1850 calls) cegterg:upda : 8.25s CPU 8.32s WALL ( 1850 calls) cegterg:last : 4.32s CPU 4.31s WALL ( 816 calls) cdiaghg:chol : 2.68s CPU 2.71s WALL ( 2666 calls) cdiaghg:inve : 1.82s CPU 1.88s WALL ( 2666 calls) cdiaghg:para : 4.38s CPU 4.32s WALL ( 5332 calls) Called by h_psi: h_psi:vloc : 246.82s CPU 250.43s WALL ( 2717 calls) h_psi:vnl : 24.50s CPU 24.60s WALL ( 2717 calls) add_vuspsi : 11.23s CPU 11.20s WALL ( 2717 calls) General routines calbec : 18.91s CPU 19.08s WALL ( 3533 calls) fft : 0.37s CPU 0.37s WALL ( 511 calls) ffts : 0.09s CPU 0.08s WALL ( 132 calls) fftw : 288.20s CPU 292.08s WALL ( 1139908 calls) interpolate : 0.19s CPU 0.18s WALL ( 132 calls) Parallel routines fft_scatter : 159.32s CPU 161.72s WALL ( 1140551 calls) PWSCF : 7m54.26s CPU 8m 4.09s WALL This run was terminated on: 16:59:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=