Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:51:12 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 Fe.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 32 9 1954 1467 216 Max 39 33 10 1965 1484 221 Sum 2805 2317 651 141273 106225 15811 bravais-lattice index = 14 lattice parameter (alat) = 10.6740 a.u. unit-cell volume = 1434.3815 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 102.00 number of Kohn-Sham states= 122 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)= 10.674044 celldm(2)= 1.000000 celldm(3)= 1.373294 celldm(4)= 0.354686 celldm(5)= 0.354686 celldm(6)= 0.288928 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.288928 0.957351 0.000000 ) a(3) = ( 0.487088 0.361785 1.231988 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.301799 -0.306741 ) b(2) = ( 0.000000 1.044549 -0.306741 ) b(3) = ( 0.000000 0.000000 0.811696 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) F 7.00 18.99840 F( 1.00) Fe 8.00 55.84500 Fe( 1.00) Na 9.00 22.98980 Na( 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 0.2029240), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4058481), wk = 0.0100000 k( 4) = ( 0.0000000 0.2089098 -0.0613483), wk = 0.0200000 k( 5) = ( 0.0000000 0.2089098 0.1415758), wk = 0.0200000 k( 6) = ( 0.0000000 0.2089098 -0.4671963), wk = 0.0200000 k( 7) = ( 0.0000000 0.2089098 -0.2642723), wk = 0.0200000 k( 8) = ( 0.0000000 0.4178196 -0.1226965), wk = 0.0200000 k( 9) = ( 0.0000000 0.4178196 0.0802275), wk = 0.0200000 k( 10) = ( 0.0000000 0.4178196 -0.5285446), wk = 0.0200000 k( 11) = ( 0.0000000 0.4178196 -0.3256206), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0603598 -0.0613483), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0603598 0.1415758), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0603598 -0.4671963), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0603598 -0.2642723), wk = 0.0200000 k( 16) = ( 0.2000000 0.1485500 -0.1226965), wk = 0.0200000 k( 17) = ( 0.2000000 0.1485500 0.0802275), wk = 0.0200000 k( 18) = ( 0.2000000 0.1485500 -0.5285446), wk = 0.0200000 k( 19) = ( 0.2000000 0.1485500 -0.3256206), wk = 0.0200000 k( 20) = ( 0.2000000 0.3574598 -0.1840448), wk = 0.0200000 k( 21) = ( 0.2000000 0.3574598 0.0188792), wk = 0.0200000 k( 22) = ( 0.2000000 0.3574598 -0.5898928), wk = 0.0200000 k( 23) = ( 0.2000000 0.3574598 -0.3869688), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4781794 0.0613483), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4781794 0.2642723), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4781794 -0.3444998), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4781794 -0.1415758), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2692696 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2692696 0.2029240), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2692696 -0.4058481), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2692696 -0.2029240), wk = 0.0200000 k( 32) = ( 0.4000000 -0.1207196 -0.1226965), wk = 0.0200000 k( 33) = ( 0.4000000 -0.1207196 0.0802275), wk = 0.0200000 k( 34) = ( 0.4000000 -0.1207196 -0.5285446), wk = 0.0200000 k( 35) = ( 0.4000000 -0.1207196 -0.3256206), wk = 0.0200000 k( 36) = ( 0.4000000 0.0881902 -0.1840448), wk = 0.0200000 k( 37) = ( 0.4000000 0.0881902 0.0188792), wk = 0.0200000 k( 38) = ( 0.4000000 0.0881902 -0.5898928), wk = 0.0200000 k( 39) = ( 0.4000000 0.0881902 -0.3869688), wk = 0.0200000 k( 40) = ( 0.4000000 0.2971000 -0.2453931), wk = 0.0200000 k( 41) = ( 0.4000000 0.2971000 -0.0424690), wk = 0.0200000 k( 42) = ( 0.4000000 0.2971000 -0.6512411), wk = 0.0200000 k( 43) = ( 0.4000000 0.2971000 -0.4483171), wk = 0.0200000 k( 44) = ( 0.4000000 -0.5385392 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.5385392 0.2029240), wk = 0.0200000 k( 46) = ( 0.4000000 -0.5385392 -0.4058481), wk = 0.0200000 k( 47) = ( 0.4000000 -0.5385392 -0.2029240), wk = 0.0200000 k( 48) = ( 0.4000000 -0.3296294 -0.0613483), wk = 0.0200000 k( 49) = ( 0.4000000 -0.3296294 0.1415758), wk = 0.0200000 k( 50) = ( 0.4000000 -0.3296294 -0.4671963), wk = 0.0200000 k( 51) = ( 0.4000000 -0.3296294 -0.2642723), 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: 141273 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 106225 G-vectors FFT dimensions: ( 60, 60, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 380, 122) NL pseudopotentials 0.68 Mb ( 190, 234) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1964) G-vector shells 0.01 Mb ( 1927) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.83 Mb ( 380, 488) Each subspace H/S matrix 0.10 Mb ( 81, 81) Each matrix 0.87 Mb ( 234, 2, 122) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 101.98885, renormalised to 102.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 14.2 secs per-process dynamical memory: 86.9 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 41.2 secs total energy = -714.09131008 Ry Harris-Foulkes estimate = -715.88406741 Ry estimated scf accuracy < 2.45799227 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-03, avg # of iterations = 4.0 total cpu time spent up to now is 82.4 secs total energy = -713.98538745 Ry Harris-Foulkes estimate = -716.27542440 Ry estimated scf accuracy < 5.35330953 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-03, avg # of iterations = 3.0 total cpu time spent up to now is 116.5 secs total energy = -715.02549235 Ry Harris-Foulkes estimate = -715.35709035 Ry estimated scf accuracy < 1.36188500 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 2.1 total cpu time spent up to now is 142.5 secs total energy = -715.22860708 Ry Harris-Foulkes estimate = -715.26871044 Ry estimated scf accuracy < 0.11303715 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 3.7 total cpu time spent up to now is 172.7 secs total energy = -715.23538224 Ry Harris-Foulkes estimate = -715.24356432 Ry estimated scf accuracy < 0.02124988 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 4.1 total cpu time spent up to now is 209.2 secs total energy = -715.23863933 Ry Harris-Foulkes estimate = -715.24027589 Ry estimated scf accuracy < 0.00513969 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-06, avg # of iterations = 2.7 total cpu time spent up to now is 239.0 secs total energy = -715.23916650 Ry Harris-Foulkes estimate = -715.23935224 Ry estimated scf accuracy < 0.00088010 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-07, avg # of iterations = 2.0 total cpu time spent up to now is 265.0 secs total energy = -715.23913100 Ry Harris-Foulkes estimate = -715.23923440 Ry estimated scf accuracy < 0.00038327 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 2.0 total cpu time spent up to now is 291.6 secs total energy = -715.23914944 Ry Harris-Foulkes estimate = -715.23916877 Ry estimated scf accuracy < 0.00005383 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 2.3 total cpu time spent up to now is 319.9 secs total energy = -715.23915783 Ry Harris-Foulkes estimate = -715.23915894 Ry estimated scf accuracy < 0.00000278 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 3.1 total cpu time spent up to now is 356.9 secs total energy = -715.23915859 Ry Harris-Foulkes estimate = -715.23915881 Ry estimated scf accuracy < 0.00000046 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-10, avg # of iterations = 2.4 total cpu time spent up to now is 388.8 secs total energy = -715.23915870 Ry Harris-Foulkes estimate = -715.23915871 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-11, avg # of iterations = 2.0 total cpu time spent up to now is 421.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13239 PWs) bands (ev): -46.5306 -46.5306 -20.9465 -20.9465 -20.3602 -20.3602 -20.3535 -20.3535 -20.2166 -20.2166 -20.1671 -20.1671 -19.9863 -19.9863 -19.9121 -19.9121 -19.7155 -19.7155 -19.6984 -19.6984 -19.6734 -19.6734 -19.5554 -19.5554 -18.5270 -18.5270 -18.3584 -18.3584 -18.2678 -18.2678 -3.8633 -3.8633 -3.7279 -3.7279 -3.3638 -3.3638 -3.2622 -3.2622 -3.2115 -3.2115 -2.9867 -2.9867 -2.9770 -2.9770 -2.8724 -2.8724 -2.7593 -2.7593 -2.6308 -2.6308 -2.1576 -2.1576 -2.0946 -2.0946 -1.9356 -1.9356 -1.9067 -1.9067 -1.8813 -1.8813 -1.5826 -1.5826 -1.5480 -1.5480 -1.3205 -1.3205 -1.3087 -1.3087 -1.1086 -1.1086 -1.0678 -1.0678 -1.0204 -1.0204 -0.9123 -0.9123 -0.7082 -0.7082 -0.6239 -0.6239 -0.5494 -0.5494 -0.5382 -0.5382 -0.5000 -0.5000 -0.4489 -0.4489 -0.3838 -0.3838 -0.3551 -0.3551 -0.2275 -0.2275 -0.0523 -0.0523 3.7338 3.7338 3.7595 3.7595 3.8447 3.8447 4.7291 4.7291 4.8743 4.8743 6.2455 6.2455 6.6414 6.6414 6.9129 6.9129 6.9226 6.9226 7.6203 7.6203 7.6562 7.6562 8.1522 8.1522 8.5130 8.5130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2029 ( 13267 PWs) bands (ev): -46.5306 -46.5306 -20.8929 -20.8929 -20.4470 -20.4470 -20.3533 -20.3533 -20.2206 -20.2206 -20.1559 -20.1559 -19.9635 -19.9635 -19.9144 -19.9144 -19.7174 -19.7174 -19.6975 -19.6975 -19.6716 -19.6716 -19.5535 -19.5535 -18.5272 -18.5272 -18.3585 -18.3585 -18.2678 -18.2678 -4.0377 -4.0377 -3.6232 -3.6232 -3.4724 -3.4724 -3.4661 -3.4661 -3.2874 -3.2874 -2.9655 -2.9655 -2.8207 -2.8207 -2.6920 -2.6920 -2.5756 -2.5756 -2.3366 -2.3366 -2.1921 -2.1921 -2.1575 -2.1575 -2.0873 -2.0873 -1.9088 -1.9088 -1.8130 -1.8130 -1.6564 -1.6564 -1.5032 -1.5032 -1.3411 -1.3411 -1.1912 -1.1912 -1.1137 -1.1137 -1.0126 -1.0126 -0.9463 -0.9463 -0.8798 -0.8798 -0.7669 -0.7669 -0.6661 -0.6661 -0.6290 -0.6290 -0.6003 -0.6003 -0.5510 -0.5510 -0.5314 -0.5314 -0.4525 -0.4525 -0.3778 -0.3778 -0.2440 -0.2440 0.0035 0.0035 3.7285 3.7285 3.7610 3.7610 3.8450 3.8450 4.7353 4.7353 4.8754 4.8754 6.3296 6.3296 6.6624 6.6624 6.8373 6.8373 6.8984 6.8984 7.4336 7.4336 7.7264 7.7264 8.1393 8.1393 8.7237 8.7237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4058 ( 13286 PWs) bands (ev): -46.5306 -46.5306 -20.8139 -20.8139 -20.5522 -20.5522 -20.3533 -20.3533 -20.2215 -20.2215 -20.1495 -20.1495 -19.9509 -19.9509 -19.9112 -19.9112 -19.7191 -19.7191 -19.6967 -19.6967 -19.6703 -19.6703 -19.5514 -19.5514 -18.5274 -18.5274 -18.3585 -18.3585 -18.2679 -18.2679 -4.0595 -4.0595 -3.8583 -3.8583 -3.6003 -3.6003 -3.3639 -3.3639 -3.2706 -3.2706 -2.9193 -2.9193 -2.6757 -2.6757 -2.5551 -2.5551 -2.4308 -2.4308 -2.3522 -2.3522 -2.2350 -2.2350 -2.2304 -2.2304 -1.9678 -1.9678 -1.9509 -1.9509 -1.7494 -1.7494 -1.5229 -1.5229 -1.4441 -1.4441 -1.3650 -1.3650 -1.1467 -1.1467 -1.1286 -1.1286 -1.0688 -1.0688 -0.9497 -0.9497 -0.9190 -0.9190 -0.8201 -0.8201 -0.7226 -0.7226 -0.6727 -0.6727 -0.6506 -0.6506 -0.6464 -0.6464 -0.6112 -0.6112 -0.4241 -0.4241 -0.3652 -0.3652 -0.2613 -0.2613 0.0359 0.0359 3.7225 3.7225 3.7628 3.7628 3.8455 3.8455 4.7402 4.7402 4.8762 4.8762 6.4583 6.4583 6.6968 6.6968 6.7017 6.7017 6.8763 6.8763 7.2999 7.2999 7.5786 7.5786 8.8411 8.8412 8.8954 8.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2089-0.0613 ( 13278 PWs) bands (ev): -46.5306 -46.5306 -20.9529 -20.9529 -20.3742 -20.3742 -20.3201 -20.3201 -20.2215 -20.2215 -20.1514 -20.1514 -19.9664 -19.9664 -19.9074 -19.9074 -19.7411 -19.7411 -19.7212 -19.7212 -19.6709 -19.6709 -19.5548 -19.5548 -18.5288 -18.5288 -18.3645 -18.3645 -18.2692 -18.2692 -3.8706 -3.8706 -3.6341 -3.6341 -3.3179 -3.3179 -3.2900 -3.2900 -3.1892 -3.1892 -3.0443 -3.0443 -2.9395 -2.9395 -2.8945 -2.8945 -2.6688 -2.6688 -2.6380 -2.6380 -2.2191 -2.2191 -2.1245 -2.1245 -1.9588 -1.9588 -1.8473 -1.8473 -1.8021 -1.8021 -1.6438 -1.6438 -1.4401 -1.4401 -1.2812 -1.2812 -1.2069 -1.2069 -1.1093 -1.1093 -1.0547 -1.0547 -1.0007 -1.0007 -0.9111 -0.9111 -0.7550 -0.7550 -0.7436 -0.7436 -0.6559 -0.6559 -0.5699 -0.5699 -0.5354 -0.5354 -0.4812 -0.4812 -0.3920 -0.3920 -0.3736 -0.3736 -0.2840 -0.2840 -0.1277 -0.1277 3.7436 3.7436 3.7646 3.7646 3.8502 3.8502 4.7747 4.7747 4.7925 4.7925 6.2275 6.2275 6.6557 6.6557 6.8806 6.8806 6.9392 6.9392 7.6046 7.6046 8.0251 8.0251 8.1849 8.1849 8.4281 8.4281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2089 0.1416 ( 13272 PWs) bands (ev): -46.5306 -46.5306 -20.9040 -20.9040 -20.4447 -20.4447 -20.3256 -20.3256 -20.2146 -20.2146 -20.1599 -20.1599 -19.9483 -19.9483 -19.8962 -19.8962 -19.7451 -19.7451 -19.7150 -19.7150 -19.6742 -19.6742 -19.5568 -19.5568 -18.5290 -18.5290 -18.3646 -18.3646 -18.2691 -18.2691 -4.0291 -4.0291 -3.6033 -3.6033 -3.4900 -3.4900 -3.3721 -3.3721 -3.2181 -3.2181 -2.9764 -2.9764 -2.8171 -2.8171 -2.6729 -2.6729 -2.5794 -2.5794 -2.3276 -2.3276 -2.2659 -2.2659 -2.1609 -2.1609 -2.0845 -2.0845 -1.8974 -1.8974 -1.7760 -1.7760 -1.5972 -1.5972 -1.4284 -1.4284 -1.3349 -1.3349 -1.2264 -1.2264 -1.1343 -1.1343 -1.0145 -1.0145 -0.9263 -0.9263 -0.8746 -0.8746 -0.8046 -0.8046 -0.7334 -0.7334 -0.6869 -0.6869 -0.6353 -0.6353 -0.5664 -0.5664 -0.5284 -0.5284 -0.4807 -0.4807 -0.3982 -0.3982 -0.2769 -0.2769 -0.0817 -0.0817 3.7459 3.7459 3.7667 3.7667 3.8517 3.8517 4.7692 4.7692 4.7926 4.7926 6.3281 6.3281 6.6424 6.6424 6.8295 6.8295 6.9051 6.9051 7.4069 7.4069 7.8739 7.8739 8.2128 8.2128 8.6739 8.6739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2089-0.4672 ( 13280 PWs) bands (ev): -46.5306 -46.5306 -20.8309 -20.8309 -20.5415 -20.5415 -20.3263 -20.3263 -20.2110 -20.2110 -20.1627 -20.1627 -19.9302 -19.9302 -19.8950 -19.8950 -19.7491 -19.7491 -19.7125 -19.7125 -19.6718 -19.6718 -19.5559 -19.5559 -18.5293 -18.5293 -18.3648 -18.3648 -18.2692 -18.2692 -4.0539 -4.0539 -3.7608 -3.7608 -3.6289 -3.6289 -3.4125 -3.4125 -3.1698 -3.1698 -2.8791 -2.8791 -2.7005 -2.7005 -2.5202 -2.5202 -2.4024 -2.4024 -2.3131 -2.3131 -2.2855 -2.2855 -2.2457 -2.2457 -1.9825 -1.9825 -1.9095 -1.9095 -1.6730 -1.6730 -1.5486 -1.5486 -1.4864 -1.4864 -1.2848 -1.2848 -1.2724 -1.2724 -1.1801 -1.1801 -1.0161 -1.0161 -0.9673 -0.9673 -0.9078 -0.9078 -0.8312 -0.8312 -0.7632 -0.7632 -0.7324 -0.7324 -0.6708 -0.6708 -0.6204 -0.6204 -0.5577 -0.5577 -0.4719 -0.4719 -0.3996 -0.3996 -0.2944 -0.2944 -0.0600 -0.0600 3.7425 3.7425 3.7710 3.7710 3.8543 3.8543 4.7734 4.7734 4.7925 4.7925 6.4472 6.4472 6.6643 6.6643 6.7070 6.7070 6.8907 6.8907 7.2614 7.2614 7.6841 7.6841 8.6870 8.6870 9.0104 9.0104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2089-0.2643 ( 13271 PWs) bands (ev): -46.5306 -46.5306 -20.9005 -20.9005 -20.4515 -20.4515 -20.3252 -20.3252 -20.2186 -20.2186 -20.1523 -20.1523 -19.9422 -19.9422 -19.9077 -19.9077 -19.7464 -19.7464 -19.7170 -19.7170 -19.6692 -19.6692 -19.5537 -19.5537 -18.5290 -18.5290 -18.3646 -18.3646 -18.2692 -18.2692 -3.9731 -3.9731 -3.5940 -3.5940 -3.5439 -3.5439 -3.4743 -3.4743 -3.2079 -3.2079 -2.9413 -2.9413 -2.8454 -2.8454 -2.5930 -2.5930 -2.5552 -2.5552 -2.3168 -2.3168 -2.3020 -2.3020 -2.1476 -2.1476 -2.0604 -2.0604 -1.9278 -1.9278 -1.7835 -1.7835 -1.6305 -1.6305 -1.4406 -1.4406 -1.2922 -1.2922 -1.1763 -1.1763 -1.0705 -1.0705 -1.0017 -1.0017 -0.9721 -0.9721 -0.9231 -0.9231 -0.8239 -0.8239 -0.7383 -0.7383 -0.6889 -0.6889 -0.6464 -0.6464 -0.5891 -0.5891 -0.5022 -0.5022 -0.4762 -0.4762 -0.3799 -0.3799 -0.3038 -0.3038 -0.0867 -0.0867 3.7406 3.7406 3.7689 3.7689 3.8524 3.8524 4.7800 4.7800 4.7909 4.7909 6.3009 6.3009 6.6729 6.6729 6.8468 6.8468 6.8864 6.8864 7.4016 7.4016 7.8835 7.8835 8.4693 8.4693 8.7069 8.7069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4178-0.1227 ( 13268 PWs) bands (ev): -46.5306 -46.5306 -20.9632 -20.9632 -20.3738 -20.3738 -20.2844 -20.2844 -20.2103 -20.2103 -20.1600 -20.1600 -19.9232 -19.9232 -19.8651 -19.8651 -19.8006 -19.8006 -19.7694 -19.7694 -19.6708 -19.6708 -19.5559 -19.5559 -18.5320 -18.5320 -18.3742 -18.3742 -18.2708 -18.2708 -3.8640 -3.8640 -3.4538 -3.4538 -3.3035 -3.3035 -3.2842 -3.2842 -3.2186 -3.2186 -3.1449 -3.1449 -2.9396 -2.9396 -2.8947 -2.8947 -2.5480 -2.5480 -2.4209 -2.4209 -2.2411 -2.2411 -2.1114 -2.1114 -2.0299 -2.0299 -1.9006 -1.9006 -1.7926 -1.7926 -1.4803 -1.4803 -1.3541 -1.3541 -1.2842 -1.2842 -1.2556 -1.2556 -1.1647 -1.1647 -1.0666 -1.0666 -0.9721 -0.9721 -0.9191 -0.9191 -0.8517 -0.8517 -0.7936 -0.7936 -0.6673 -0.6673 -0.6345 -0.6345 -0.5841 -0.5841 -0.5332 -0.5332 -0.4517 -0.4517 -0.4141 -0.4141 -0.3227 -0.3227 -0.2817 -0.2817 3.7335 3.7335 3.7717 3.7717 3.8793 3.8793 4.6595 4.6595 4.8520 4.8520 6.1971 6.1971 6.6819 6.6819 6.8298 6.8298 6.9597 6.9597 7.5923 7.5923 8.2300 8.2300 8.3593 8.3593 8.9639 8.9639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4178 0.0802 ( 13255 PWs) bands (ev): -46.5306 -46.5306 -20.9178 -20.9178 -20.4414 -20.4414 -20.2858 -20.2858 -20.2187 -20.2187 -20.1452 -20.1452 -19.9083 -19.9083 -19.8628 -19.8628 -19.8104 -19.8104 -19.7601 -19.7601 -19.6709 -19.6709 -19.5574 -19.5574 -18.5324 -18.5324 -18.3747 -18.3747 -18.2709 -18.2709 -3.9727 -3.9727 -3.5638 -3.5638 -3.5266 -3.5266 -3.3549 -3.3549 -3.0666 -3.0666 -2.9455 -2.9455 -2.8401 -2.8401 -2.6050 -2.6050 -2.5137 -2.5137 -2.4159 -2.4159 -2.2310 -2.2310 -2.1375 -2.1375 -2.1203 -2.1203 -1.9610 -1.9610 -1.7409 -1.7409 -1.5298 -1.5298 -1.3471 -1.3471 -1.2492 -1.2492 -1.1945 -1.1945 -1.1523 -1.1523 -1.0782 -1.0782 -0.9829 -0.9829 -0.9062 -0.9062 -0.8589 -0.8589 -0.7829 -0.7829 -0.7254 -0.7254 -0.6731 -0.6731 -0.5980 -0.5980 -0.5497 -0.5497 -0.5040 -0.5040 -0.4255 -0.4255 -0.3507 -0.3507 -0.2653 -0.2653 3.7433 3.7433 3.7817 3.7817 3.8810 3.8810 4.6492 4.6492 4.8501 4.8501 6.2991 6.2991 6.6314 6.6314 6.8427 6.8427 6.8970 6.8970 7.3608 7.3608 8.0813 8.0813 8.5080 8.5080 8.9365 8.9365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4178-0.5285 ( 13287 PWs) bands (ev): -46.5306 -46.5306 -20.8553 -20.8553 -20.5242 -20.5242 -20.2847 -20.2847 -20.2173 -20.2173 -20.1492 -20.1492 -19.8886 -19.8886 -19.8587 -19.8587 -19.8186 -19.8186 -19.7530 -19.7530 -19.6735 -19.6735 -19.5579 -19.5579 -18.5329 -18.5329 -18.3752 -18.3752 -18.2710 -18.2710 -4.0467 -4.0467 -3.6687 -3.6687 -3.5554 -3.5554 -3.4499 -3.4499 -3.0497 -3.0497 -2.8139 -2.8139 -2.6834 -2.6834 -2.5698 -2.5698 -2.4810 -2.4810 -2.2770 -2.2770 -2.2233 -2.2233 -2.2054 -2.2054 -2.0419 -2.0419 -1.8409 -1.8409 -1.7362 -1.7362 -1.5370 -1.5370 -1.4704 -1.4704 -1.3148 -1.3148 -1.2164 -1.2164 -1.1492 -1.1492 -1.1352 -1.1352 -0.9378 -0.9378 -0.8942 -0.8942 -0.8589 -0.8589 -0.8093 -0.8093 -0.7292 -0.7292 -0.6542 -0.6542 -0.6253 -0.6253 -0.5839 -0.5839 -0.5454 -0.5454 -0.4420 -0.4420 -0.3583 -0.3583 -0.2586 -0.2586 3.7487 3.7487 3.7925 3.7925 3.8838 3.8838 4.6436 4.6436 4.8509 4.8509 6.4333 6.4333 6.6163 6.6163 6.7113 6.7113 6.9111 6.9111 7.1994 7.1994 7.8868 7.8868 8.6330 8.6330 9.3912 9.3912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4178-0.3256 ( 13277 PWs) bands (ev): -46.5306 -46.5306 -20.9159 -20.9159 -20.4449 -20.4449 -20.2840 -20.2840 -20.2052 -20.2052 -20.1661 -20.1661 -19.8978 -19.8978 -19.8664 -19.8664 -19.8080 -19.8080 -19.7610 -19.7610 -19.6731 -19.6731 -19.5564 -19.5564 -18.5324 -18.5324 -18.3747 -18.3747 -18.2709 -18.2709 -3.9303 -3.9303 -3.6014 -3.6014 -3.5029 -3.5029 -3.4357 -3.4357 -3.1333 -3.1333 -2.8726 -2.8726 -2.8343 -2.8343 -2.6243 -2.6243 -2.4683 -2.4683 -2.3287 -2.3287 -2.1935 -2.1935 -2.1555 -2.1555 -2.1262 -2.1262 -1.9606 -1.9606 -1.7817 -1.7817 -1.5237 -1.5237 -1.3673 -1.3673 -1.3406 -1.3406 -1.2452 -1.2452 -1.1649 -1.1649 -1.0542 -1.0542 -0.9588 -0.9588 -0.8753 -0.8753 -0.8268 -0.8268 -0.7473 -0.7473 -0.7281 -0.7281 -0.6600 -0.6600 -0.6081 -0.6081 -0.5697 -0.5697 -0.5015 -0.5015 -0.4555 -0.4555 -0.3293 -0.3293 -0.2662 -0.2662 3.7410 3.7410 3.7813 3.7813 3.8810 3.8810 4.6507 4.6507 4.8525 4.8525 6.2818 6.2818 6.6502 6.6502 6.8458 6.8458 6.8928 6.8928 7.3573 7.3573 8.0556 8.0556 8.5286 8.5286 9.4377 9.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0604-0.0613 ( 13278 PWs) bands (ev): -46.5306 -46.5306 -20.9529 -20.9529 -20.3742 -20.3742 -20.3201 -20.3201 -20.2215 -20.2215 -20.1514 -20.1514 -19.9664 -19.9664 -19.9074 -19.9074 -19.7411 -19.7411 -19.7212 -19.7212 -19.6709 -19.6709 -19.5548 -19.5548 -18.5288 -18.5288 -18.3645 -18.3645 -18.2692 -18.2692 -3.8706 -3.8706 -3.6341 -3.6341 -3.3179 -3.3179 -3.2900 -3.2900 -3.1892 -3.1892 -3.0443 -3.0443 -2.9395 -2.9395 -2.8945 -2.8945 -2.6688 -2.6688 -2.6380 -2.6380 -2.2191 -2.2191 -2.1245 -2.1245 -1.9588 -1.9588 -1.8473 -1.8473 -1.8021 -1.8021 -1.6438 -1.6438 -1.4401 -1.4401 -1.2812 -1.2812 -1.2069 -1.2069 -1.1093 -1.1093 -1.0547 -1.0547 -1.0007 -1.0007 -0.9111 -0.9111 -0.7550 -0.7550 -0.7436 -0.7436 -0.6559 -0.6559 -0.5699 -0.5699 -0.5354 -0.5354 -0.4812 -0.4812 -0.3920 -0.3920 -0.3736 -0.3736 -0.2840 -0.2840 -0.1277 -0.1277 3.7436 3.7436 3.7646 3.7646 3.8502 3.8502 4.7747 4.7747 4.7925 4.7925 6.2275 6.2275 6.6557 6.6557 6.8806 6.8806 6.9392 6.9392 7.6046 7.6046 8.0251 8.0251 8.1849 8.1849 8.4281 8.4281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0604 0.1416 ( 13272 PWs) bands (ev): -46.5306 -46.5306 -20.9040 -20.9040 -20.4447 -20.4447 -20.3256 -20.3256 -20.2146 -20.2146 -20.1599 -20.1599 -19.9483 -19.9483 -19.8962 -19.8962 -19.7451 -19.7451 -19.7150 -19.7150 -19.6742 -19.6742 -19.5568 -19.5568 -18.5290 -18.5290 -18.3646 -18.3646 -18.2691 -18.2691 -4.0291 -4.0291 -3.6033 -3.6033 -3.4900 -3.4900 -3.3721 -3.3721 -3.2181 -3.2181 -2.9764 -2.9764 -2.8171 -2.8171 -2.6729 -2.6729 -2.5794 -2.5794 -2.3276 -2.3276 -2.2659 -2.2659 -2.1609 -2.1609 -2.0845 -2.0845 -1.8974 -1.8974 -1.7760 -1.7760 -1.5972 -1.5972 -1.4284 -1.4284 -1.3349 -1.3349 -1.2264 -1.2264 -1.1343 -1.1343 -1.0145 -1.0145 -0.9263 -0.9263 -0.8746 -0.8746 -0.8046 -0.8046 -0.7334 -0.7334 -0.6869 -0.6869 -0.6353 -0.6353 -0.5664 -0.5664 -0.5284 -0.5284 -0.4807 -0.4807 -0.3982 -0.3982 -0.2769 -0.2769 -0.0817 -0.0817 3.7459 3.7459 3.7667 3.7667 3.8517 3.8517 4.7692 4.7692 4.7926 4.7926 6.3281 6.3281 6.6424 6.6424 6.8295 6.8295 6.9051 6.9051 7.4069 7.4069 7.8739 7.8739 8.2128 8.2128 8.6739 8.6739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0604-0.4672 ( 13280 PWs) bands (ev): -46.5306 -46.5306 -20.8309 -20.8309 -20.5415 -20.5415 -20.3263 -20.3263 -20.2110 -20.2110 -20.1627 -20.1627 -19.9302 -19.9302 -19.8950 -19.8950 -19.7491 -19.7491 -19.7125 -19.7125 -19.6718 -19.6718 -19.5559 -19.5559 -18.5293 -18.5293 -18.3648 -18.3648 -18.2692 -18.2692 -4.0539 -4.0539 -3.7608 -3.7608 -3.6289 -3.6289 -3.4125 -3.4125 -3.1698 -3.1698 -2.8791 -2.8791 -2.7005 -2.7005 -2.5202 -2.5202 -2.4024 -2.4024 -2.3131 -2.3131 -2.2855 -2.2855 -2.2457 -2.2457 -1.9825 -1.9825 -1.9095 -1.9095 -1.6730 -1.6730 -1.5486 -1.5486 -1.4864 -1.4864 -1.2848 -1.2848 -1.2724 -1.2724 -1.1801 -1.1801 -1.0161 -1.0161 -0.9673 -0.9673 -0.9078 -0.9078 -0.8312 -0.8312 -0.7632 -0.7632 -0.7324 -0.7324 -0.6708 -0.6708 -0.6204 -0.6204 -0.5577 -0.5577 -0.4719 -0.4719 -0.3996 -0.3996 -0.2944 -0.2944 -0.0600 -0.0600 3.7425 3.7425 3.7710 3.7710 3.8543 3.8543 4.7734 4.7734 4.7925 4.7925 6.4472 6.4472 6.6643 6.6643 6.7070 6.7070 6.8907 6.8907 7.2614 7.2614 7.6841 7.6841 8.6870 8.6870 9.0104 9.0104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0604-0.2643 ( 13271 PWs) bands (ev): -46.5306 -46.5306 -20.9005 -20.9005 -20.4515 -20.4515 -20.3252 -20.3252 -20.2186 -20.2186 -20.1523 -20.1523 -19.9422 -19.9422 -19.9077 -19.9077 -19.7464 -19.7464 -19.7170 -19.7170 -19.6692 -19.6692 -19.5537 -19.5537 -18.5290 -18.5290 -18.3646 -18.3646 -18.2692 -18.2692 -3.9731 -3.9731 -3.5940 -3.5940 -3.5439 -3.5439 -3.4743 -3.4743 -3.2079 -3.2079 -2.9413 -2.9413 -2.8454 -2.8454 -2.5930 -2.5930 -2.5552 -2.5552 -2.3168 -2.3168 -2.3020 -2.3020 -2.1476 -2.1476 -2.0604 -2.0604 -1.9278 -1.9278 -1.7835 -1.7835 -1.6305 -1.6305 -1.4406 -1.4406 -1.2922 -1.2922 -1.1763 -1.1763 -1.0705 -1.0705 -1.0017 -1.0017 -0.9721 -0.9721 -0.9231 -0.9231 -0.8239 -0.8239 -0.7383 -0.7383 -0.6889 -0.6889 -0.6464 -0.6464 -0.5891 -0.5891 -0.5022 -0.5022 -0.4762 -0.4762 -0.3799 -0.3799 -0.3038 -0.3038 -0.0867 -0.0867 3.7406 3.7406 3.7689 3.7689 3.8524 3.8524 4.7800 4.7800 4.7909 4.7909 6.3009 6.3009 6.6729 6.6729 6.8468 6.8468 6.8864 6.8864 7.4016 7.4016 7.8835 7.8835 8.4693 8.4693 8.7069 8.7069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1486-0.1227 ( 13273 PWs) bands (ev): -46.5306 -46.5306 -20.9394 -20.9394 -20.3620 -20.3620 -20.3541 -20.3541 -20.2141 -20.2141 -20.1596 -20.1596 -19.9891 -19.9891 -19.9259 -19.9259 -19.7150 -19.7150 -19.7005 -19.7005 -19.6679 -19.6679 -19.5594 -19.5594 -18.5269 -18.5269 -18.3582 -18.3582 -18.2678 -18.2678 -3.9431 -3.9431 -3.7249 -3.7249 -3.2594 -3.2594 -3.2132 -3.2132 -3.1954 -3.1954 -3.1689 -3.1689 -2.9279 -2.9279 -2.8953 -2.8953 -2.6498 -2.6498 -2.5243 -2.5243 -2.1239 -2.1239 -2.0947 -2.0947 -1.9243 -1.9243 -1.8840 -1.8840 -1.7529 -1.7529 -1.6393 -1.6393 -1.4738 -1.4738 -1.3078 -1.3078 -1.1710 -1.1710 -1.0883 -1.0883 -1.0765 -1.0765 -1.0170 -1.0170 -0.9801 -0.9801 -0.8278 -0.8278 -0.7526 -0.7526 -0.6529 -0.6529 -0.6101 -0.6101 -0.4939 -0.4939 -0.4551 -0.4551 -0.4396 -0.4396 -0.4143 -0.4143 -0.3245 -0.3245 -0.0526 -0.0526 3.7689 3.7689 3.7768 3.7768 3.8672 3.8672 4.7498 4.7498 4.8736 4.8736 6.2007 6.2007 6.6704 6.6704 6.8900 6.8900 6.9542 6.9542 7.6248 7.6248 8.0539 8.0539 8.2580 8.2580 8.5145 8.5145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1486 0.0802 ( 13288 PWs) bands (ev): -46.5306 -46.5306 -20.8906 -20.8906 -20.4381 -20.4381 -20.3538 -20.3538 -20.2212 -20.2212 -20.1459 -20.1459 -19.9760 -19.9760 -19.9188 -19.9188 -19.7204 -19.7204 -19.6940 -19.6940 -19.6720 -19.6720 -19.5587 -19.5587 -18.5271 -18.5271 -18.3583 -18.3583 -18.2679 -18.2679 -4.1341 -4.1341 -3.6459 -3.6459 -3.4549 -3.4549 -3.2796 -3.2796 -3.2604 -3.2604 -3.0325 -3.0325 -2.8200 -2.8200 -2.6246 -2.6246 -2.6106 -2.6106 -2.3039 -2.3039 -2.1558 -2.1558 -2.1360 -2.1360 -2.0881 -2.0881 -1.8676 -1.8676 -1.6804 -1.6804 -1.5410 -1.5410 -1.4563 -1.4563 -1.2856 -1.2856 -1.2471 -1.2471 -1.2191 -1.2191 -1.0150 -1.0150 -0.9639 -0.9639 -0.8755 -0.8755 -0.8341 -0.8341 -0.7509 -0.7509 -0.6913 -0.6913 -0.6436 -0.6436 -0.6188 -0.6188 -0.5905 -0.5905 -0.5014 -0.5014 -0.4359 -0.4359 -0.2988 -0.2988 0.0088 0.0088 3.7707 3.7707 3.7750 3.7750 3.8665 3.8665 4.7451 4.7451 4.8734 4.8734 6.3110 6.3110 6.6546 6.6546 6.8382 6.8382 6.9124 6.9124 7.4462 7.4462 7.8254 7.8254 8.2671 8.2671 8.7133 8.7133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1486-0.5285 ( 13293 PWs) bands (ev): -46.5306 -46.5306 -20.8113 -20.8113 -20.5451 -20.5451 -20.3539 -20.3539 -20.2185 -20.2185 -20.1513 -20.1513 -19.9526 -19.9526 -19.9125 -19.9125 -19.7226 -19.7226 -19.6920 -19.6920 -19.6724 -19.6724 -19.5602 -19.5602 -18.5272 -18.5272 -18.3583 -18.3583 -18.2679 -18.2679 -4.0849 -4.0849 -3.9222 -3.9222 -3.5905 -3.5905 -3.3966 -3.3966 -3.0980 -3.0980 -2.9295 -2.9295 -2.6019 -2.6019 -2.5357 -2.5357 -2.4075 -2.4075 -2.3046 -2.3046 -2.2276 -2.2276 -2.2158 -2.2158 -1.9477 -1.9477 -1.9227 -1.9227 -1.6663 -1.6663 -1.4665 -1.4665 -1.4130 -1.4130 -1.3319 -1.3319 -1.2701 -1.2701 -1.1418 -1.1418 -1.0694 -1.0694 -1.0123 -1.0123 -0.9041 -0.9041 -0.8200 -0.8200 -0.8082 -0.8082 -0.7564 -0.7564 -0.7102 -0.7102 -0.6756 -0.6756 -0.6308 -0.6308 -0.4931 -0.4931 -0.4447 -0.4447 -0.2918 -0.2918 0.0399 0.0399 3.7669 3.7669 3.7745 3.7745 3.8648 3.8648 4.7462 4.7462 4.8743 4.8743 6.4320 6.4320 6.6717 6.6717 6.7084 6.7084 6.9062 6.9062 7.3086 7.3086 7.6154 7.6154 8.7820 8.7820 8.8916 8.8916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1486-0.3256 ( 13275 PWs) bands (ev): -46.5306 -46.5306 -20.8836 -20.8836 -20.4522 -20.4522 -20.3540 -20.3540 -20.2082 -20.2082 -20.1663 -20.1663 -19.9553 -19.9553 -19.9257 -19.9257 -19.7183 -19.7183 -19.6973 -19.6973 -19.6679 -19.6679 -19.5610 -19.5610 -18.5271 -18.5271 -18.3582 -18.3582 -18.2678 -18.2678 -4.0128 -4.0128 -3.6943 -3.6943 -3.6054 -3.6054 -3.4696 -3.4696 -3.1290 -3.1290 -2.9639 -2.9639 -2.8017 -2.8017 -2.5963 -2.5963 -2.4427 -2.4427 -2.2940 -2.2940 -2.2323 -2.2323 -2.1554 -2.1554 -2.0738 -2.0738 -1.9237 -1.9237 -1.7204 -1.7204 -1.5913 -1.5913 -1.4638 -1.4638 -1.3646 -1.3646 -1.1931 -1.1931 -1.0631 -1.0631 -1.0359 -1.0359 -0.9539 -0.9539 -0.9135 -0.9135 -0.8422 -0.8422 -0.7115 -0.7115 -0.6936 -0.6936 -0.6695 -0.6695 -0.6600 -0.6600 -0.5845 -0.5845 -0.4460 -0.4460 -0.4432 -0.4432 -0.3144 -0.3144 0.0017 0.0017 3.7646 3.7646 3.7766 3.7766 3.8656 3.8656 4.7529 4.7529 4.8750 4.8750 6.2726 6.2726 6.6827 6.6827 6.8621 6.8621 6.9007 6.9007 7.4352 7.4352 7.7904 7.7904 8.7299 8.7299 8.7904 8.7904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3575-0.1840 ( 13280 PWs) bands (ev): -46.5306 -46.5306 -20.9445 -20.9445 -20.3737 -20.3737 -20.3200 -20.3200 -20.2081 -20.2081 -20.1619 -20.1619 -19.9698 -19.9698 -19.9122 -19.9122 -19.7421 -19.7421 -19.7213 -19.7213 -19.6738 -19.6738 -19.5572 -19.5572 -18.5286 -18.5286 -18.3641 -18.3641 -18.2693 -18.2693 -3.9138 -3.9138 -3.6685 -3.6685 -3.3117 -3.3117 -3.2796 -3.2796 -3.2005 -3.2005 -3.1321 -3.1321 -2.8934 -2.8934 -2.8422 -2.8422 -2.5961 -2.5961 -2.3385 -2.3385 -2.1228 -2.1228 -2.0594 -2.0594 -1.9225 -1.9225 -1.8858 -1.8858 -1.8327 -1.8327 -1.4437 -1.4437 -1.3964 -1.3964 -1.3611 -1.3611 -1.3079 -1.3079 -1.1609 -1.1609 -1.1043 -1.1043 -1.0001 -1.0001 -0.9360 -0.9360 -0.8836 -0.8836 -0.7767 -0.7767 -0.6915 -0.6915 -0.6486 -0.6486 -0.5638 -0.5638 -0.5348 -0.5348 -0.4951 -0.4951 -0.4191 -0.4191 -0.3570 -0.3570 -0.1295 -0.1295 3.7631 3.7631 3.7945 3.7945 3.8877 3.8877 4.7825 4.7825 4.8093 4.8093 6.1871 6.1871 6.6811 6.6811 6.8671 6.8671 6.9596 6.9596 7.6109 7.6109 8.1425 8.1425 8.4269 8.4269 8.8892 8.8892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3575 0.0189 ( 13295 PWs) bands (ev): -46.5306 -46.5306 -20.8977 -20.8977 -20.4400 -20.4400 -20.3246 -20.3246 -20.2018 -20.2018 -20.1638 -20.1638 -19.9617 -19.9617 -19.9028 -19.9028 -19.7462 -19.7462 -19.7152 -19.7152 -19.6757 -19.6757 -19.5575 -19.5575 -18.5288 -18.5288 -18.3643 -18.3643 -18.2693 -18.2693 -4.1037 -4.1037 -3.6521 -3.6521 -3.4793 -3.4793 -3.2571 -3.2571 -3.1992 -3.1992 -3.0077 -3.0077 -2.8259 -2.8259 -2.6179 -2.6179 -2.4209 -2.4209 -2.3187 -2.3187 -2.1566 -2.1566 -2.1149 -2.1149 -2.0956 -2.0956 -1.8593 -1.8593 -1.6807 -1.6807 -1.4677 -1.4677 -1.3872 -1.3872 -1.2944 -1.2944 -1.2556 -1.2556 -1.1230 -1.1230 -1.0777 -1.0777 -1.0180 -1.0180 -0.9588 -0.9588 -0.8928 -0.8928 -0.8447 -0.8447 -0.7705 -0.7705 -0.6444 -0.6444 -0.6390 -0.6390 -0.5816 -0.5816 -0.5273 -0.5273 -0.4805 -0.4805 -0.3754 -0.3754 -0.0804 -0.0804 3.7690 3.7690 3.7978 3.7978 3.8899 3.8899 4.7757 4.7757 4.8045 4.8045 6.2929 6.2929 6.6619 6.6619 6.8463 6.8463 6.8961 6.8961 7.4154 7.4154 7.9558 7.9558 8.6285 8.6285 8.8487 8.8487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3575-0.5899 ( 13287 PWs) bands (ev): -46.5306 -46.5306 -20.8273 -20.8273 -20.5329 -20.5329 -20.3262 -20.3262 -20.2163 -20.2163 -20.1465 -20.1465 -19.9452 -19.9452 -19.8978 -19.8978 -19.7515 -19.7515 -19.7100 -19.7100 -19.6781 -19.6781 -19.5576 -19.5576 -18.5291 -18.5291 -18.3645 -18.3645 -18.2694 -18.2694 -4.0875 -4.0875 -3.8722 -3.8722 -3.6149 -3.6149 -3.3364 -3.3364 -3.0396 -3.0396 -2.8999 -2.8999 -2.6048 -2.6048 -2.5067 -2.5067 -2.3612 -2.3612 -2.3185 -2.3185 -2.2801 -2.2801 -2.1271 -2.1271 -1.9334 -1.9334 -1.8801 -1.8801 -1.5838 -1.5838 -1.5132 -1.5132 -1.3817 -1.3817 -1.3044 -1.3044 -1.2465 -1.2465 -1.1642 -1.1642 -1.1270 -1.1270 -1.0376 -1.0376 -0.9674 -0.9674 -0.9161 -0.9161 -0.8360 -0.8360 -0.7893 -0.7893 -0.7156 -0.7156 -0.6756 -0.6756 -0.6240 -0.6240 -0.5460 -0.5460 -0.4857 -0.4857 -0.3675 -0.3675 -0.0561 -0.0561 3.7721 3.7721 3.7987 3.7987 3.8897 3.8897 4.7711 4.7711 4.8055 4.8055 6.4379 6.4379 6.6485 6.6485 6.6989 6.6989 6.9127 6.9127 7.2701 7.2701 7.7523 7.7523 8.7820 8.7820 9.2278 9.2278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3575-0.3870 ( 13287 PWs) bands (ev): -46.5306 -46.5306 -20.8930 -20.8930 -20.4492 -20.4492 -20.3254 -20.3254 -20.2188 -20.2188 -20.1464 -20.1464 -19.9440 -19.9440 -19.9132 -19.9132 -19.7487 -19.7487 -19.7149 -19.7149 -19.6758 -19.6758 -19.5572 -19.5572 -18.5289 -18.5289 -18.3643 -18.3643 -18.2694 -18.2694 -3.9746 -3.9746 -3.7146 -3.7146 -3.5689 -3.5689 -3.4715 -3.4715 -3.0822 -3.0822 -2.9480 -2.9480 -2.7657 -2.7657 -2.5788 -2.5788 -2.3681 -2.3681 -2.2882 -2.2882 -2.1654 -2.1654 -2.0992 -2.0992 -2.0662 -2.0662 -1.9854 -1.9854 -1.7457 -1.7457 -1.5129 -1.5129 -1.4011 -1.4011 -1.3305 -1.3305 -1.2630 -1.2630 -1.1547 -1.1547 -1.0286 -1.0286 -0.9745 -0.9745 -0.9377 -0.9377 -0.8699 -0.8699 -0.8277 -0.8277 -0.7257 -0.7257 -0.6799 -0.6799 -0.6699 -0.6699 -0.5661 -0.5661 -0.5182 -0.5182 -0.4770 -0.4770 -0.3571 -0.3571 -0.0854 -0.0854 3.7667 3.7667 3.7952 3.7952 3.8872 3.8872 4.7776 4.7776 4.8108 4.8108 6.2754 6.2754 6.6595 6.6595 6.8559 6.8559 6.9052 6.9052 7.4069 7.4069 7.8996 7.8996 8.6484 8.6484 9.2534 9.2534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4782 0.0613 ( 13282 PWs) bands (ev): -46.5306 -46.5306 -20.9603 -20.9603 -20.3734 -20.3734 -20.2873 -20.2873 -20.2136 -20.2136 -20.1497 -20.1497 -19.9227 -19.9227 -19.8695 -19.8695 -19.8014 -19.8014 -19.7684 -19.7684 -19.6780 -19.6780 -19.5532 -19.5532 -18.5319 -18.5319 -18.3741 -18.3741 -18.2712 -18.2712 -3.8395 -3.8395 -3.5221 -3.5221 -3.3660 -3.3660 -3.2854 -3.2854 -3.2282 -3.2282 -3.0701 -3.0701 -2.8795 -2.8795 -2.8585 -2.8585 -2.4903 -2.4903 -2.3863 -2.3863 -2.2346 -2.2346 -2.1228 -2.1228 -2.0536 -2.0536 -1.8950 -1.8950 -1.8003 -1.8003 -1.4707 -1.4707 -1.3623 -1.3623 -1.2646 -1.2646 -1.2390 -1.2390 -1.1141 -1.1141 -1.1018 -1.1018 -0.9760 -0.9760 -0.9135 -0.9135 -0.8690 -0.8690 -0.8179 -0.8179 -0.7033 -0.7033 -0.6599 -0.6599 -0.5926 -0.5926 -0.5362 -0.5362 -0.5021 -0.5021 -0.4292 -0.4292 -0.3837 -0.3837 -0.2810 -0.2810 3.7436 3.7436 3.7826 3.7826 3.8850 3.8850 4.6610 4.6610 4.8581 4.8581 6.2070 6.2070 6.6706 6.6706 6.8507 6.8507 6.9453 6.9453 7.5951 7.5951 8.2234 8.2234 8.3556 8.3556 9.3758 9.3759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4782 0.2643 ( 13309 PWs) bands (ev): -46.5306 -46.5306 -20.9149 -20.9149 -20.4408 -20.4408 -20.2845 -20.2845 -20.2089 -20.2089 -20.1531 -20.1531 -19.9129 -19.9129 -19.8657 -19.8657 -19.8115 -19.8115 -19.7594 -19.7594 -19.6762 -19.6762 -19.5517 -19.5517 -18.5324 -18.5324 -18.3746 -18.3746 -18.2713 -18.2713 -3.9748 -3.9748 -3.6263 -3.6263 -3.5240 -3.5240 -3.3084 -3.3084 -3.1486 -3.1486 -2.8732 -2.8732 -2.8341 -2.8341 -2.6001 -2.6001 -2.4271 -2.4271 -2.3076 -2.3076 -2.2018 -2.2018 -2.1909 -2.1909 -2.1121 -2.1121 -1.9082 -1.9082 -1.7679 -1.7679 -1.4540 -1.4540 -1.3361 -1.3361 -1.3069 -1.3069 -1.2445 -1.2445 -1.1831 -1.1831 -1.0591 -1.0591 -0.9922 -0.9922 -0.9248 -0.9248 -0.8714 -0.8714 -0.8085 -0.8085 -0.7200 -0.7200 -0.6773 -0.6773 -0.6322 -0.6322 -0.5809 -0.5809 -0.5241 -0.5241 -0.4862 -0.4862 -0.3788 -0.3788 -0.2628 -0.2628 3.7570 3.7570 3.7896 3.7896 3.8878 3.8878 4.6515 4.6515 4.8561 4.8561 6.2984 6.2984 6.6553 6.6553 6.8387 6.8387 6.8815 6.8815 7.3622 7.3622 8.0808 8.0808 8.5425 8.5425 9.4749 9.4749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4782-0.3445 ( 13283 PWs) bands (ev): -46.5306 -46.5306 -20.8537 -20.8537 -20.5213 -20.5213 -20.2843 -20.2843 -20.2011 -20.2011 -20.1636 -20.1636 -19.8969 -19.8969 -19.8600 -19.8600 -19.8140 -19.8140 -19.7524 -19.7524 -19.6818 -19.6818 -19.5526 -19.5526 -18.5328 -18.5328 -18.3750 -18.3750 -18.2712 -18.2712 -4.0535 -4.0535 -3.7053 -3.7053 -3.6490 -3.6490 -3.2917 -3.2917 -3.0883 -3.0883 -2.7666 -2.7666 -2.6702 -2.6702 -2.5390 -2.5390 -2.4397 -2.4397 -2.2942 -2.2942 -2.2533 -2.2533 -2.1947 -2.1947 -1.9353 -1.9353 -1.8288 -1.8288 -1.7564 -1.7564 -1.5523 -1.5523 -1.3629 -1.3629 -1.2774 -1.2774 -1.2437 -1.2437 -1.2044 -1.2044 -1.1101 -1.1101 -1.0596 -1.0596 -0.9123 -0.9123 -0.8533 -0.8533 -0.8094 -0.8094 -0.7500 -0.7500 -0.6911 -0.6911 -0.6352 -0.6352 -0.5905 -0.5905 -0.5585 -0.5585 -0.5046 -0.5046 -0.4009 -0.4009 -0.2577 -0.2577 3.7675 3.7675 3.7971 3.7971 3.8908 3.8908 4.6450 4.6450 4.8539 4.8539 6.4544 6.4544 6.6288 6.6288 6.6900 6.6900 6.9015 6.9015 7.2022 7.2022 7.9106 7.9106 8.6679 8.6679 9.6057 9.6057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4782-0.1416 ( 13271 PWs) bands (ev): -46.5306 -46.5306 -20.9140 -20.9140 -20.4425 -20.4425 -20.2874 -20.2874 -20.2073 -20.2073 -20.1568 -20.1568 -19.9037 -19.9037 -19.8657 -19.8657 -19.8048 -19.8048 -19.7589 -19.7589 -19.6844 -19.6844 -19.5539 -19.5539 -18.5324 -18.5324 -18.3746 -18.3746 -18.2712 -18.2712 -3.9360 -3.9360 -3.6112 -3.6112 -3.5330 -3.5330 -3.4691 -3.4691 -3.0215 -3.0215 -2.8565 -2.8565 -2.7481 -2.7481 -2.5830 -2.5830 -2.4771 -2.4771 -2.4157 -2.4157 -2.2394 -2.2394 -2.1419 -2.1419 -2.0817 -2.0817 -1.9987 -1.9987 -1.7668 -1.7668 -1.4677 -1.4677 -1.4125 -1.4125 -1.2217 -1.2217 -1.1906 -1.1906 -1.1598 -1.1598 -1.0261 -1.0261 -0.9895 -0.9895 -0.9243 -0.9243 -0.8716 -0.8716 -0.8436 -0.8436 -0.7271 -0.7271 -0.6447 -0.6447 -0.6274 -0.6274 -0.5787 -0.5787 -0.5283 -0.5283 -0.4801 -0.4801 -0.4038 -0.4038 -0.2638 -0.2638 3.7561 3.7561 3.7887 3.7887 3.8874 3.8874 4.6510 4.6510 4.8561 4.8561 6.3059 6.3059 6.6348 6.6348 6.8357 6.8357 6.8978 6.8978 7.3611 7.3611 8.0641 8.0641 8.5418 8.5418 9.2693 9.2693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2693-0.0000 ( 13267 PWs) bands (ev): -46.5306 -46.5306 -20.9651 -20.9651 -20.3741 -20.3741 -20.2908 -20.2908 -20.2025 -20.2025 -20.1656 -20.1656 -19.9214 -19.9214 -19.8545 -19.8545 -19.7970 -19.7970 -19.7694 -19.7694 -19.6827 -19.6827 -19.5531 -19.5531 -18.5320 -18.5320 -18.3742 -18.3742 -18.2710 -18.2710 -3.8222 -3.8222 -3.4830 -3.4830 -3.3718 -3.3718 -3.2987 -3.2987 -3.2119 -3.2119 -2.9905 -2.9905 -2.8821 -2.8821 -2.8720 -2.8720 -2.6093 -2.6093 -2.5864 -2.5864 -2.3567 -2.3567 -2.1012 -2.1012 -2.0750 -2.0750 -1.9141 -1.9141 -1.7706 -1.7706 -1.5311 -1.5311 -1.4317 -1.4317 -1.2404 -1.2404 -1.1236 -1.1236 -1.0692 -1.0692 -1.0612 -1.0612 -0.9297 -0.9297 -0.8842 -0.8842 -0.8239 -0.8239 -0.8032 -0.8032 -0.6807 -0.6807 -0.6741 -0.6741 -0.5758 -0.5758 -0.5049 -0.5049 -0.4135 -0.4135 -0.4001 -0.4001 -0.3504 -0.3504 -0.2808 -0.2808 3.7398 3.7398 3.7654 3.7654 3.8545 3.8545 4.6609 4.6609 4.8400 4.8400 6.2319 6.2319 6.6559 6.6559 6.8586 6.8586 6.9338 6.9338 7.5929 7.5929 8.2247 8.2247 8.3449 8.3449 8.4854 8.4854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2693 0.2029 ( 13279 PWs) bands (ev): -46.5306 -46.5306 -20.9183 -20.9183 -20.4443 -20.4443 -20.2881 -20.2881 -20.2104 -20.2104 -20.1552 -20.1552 -19.9013 -19.9013 -19.8601 -19.8601 -19.8110 -19.8110 -19.7601 -19.7601 -19.6776 -19.6776 -19.5516 -19.5516 -18.5325 -18.5325 -18.3747 -18.3747 -18.2712 -18.2712 -3.9340 -3.9340 -3.5710 -3.5710 -3.4907 -3.4907 -3.4301 -3.4301 -3.1268 -3.1268 -2.8605 -2.8605 -2.8218 -2.8218 -2.6304 -2.6304 -2.5450 -2.5450 -2.4041 -2.4041 -2.3027 -2.3027 -2.2188 -2.2188 -2.0484 -2.0484 -1.9789 -1.9789 -1.7739 -1.7739 -1.5226 -1.5226 -1.4413 -1.4413 -1.3083 -1.3083 -1.1086 -1.1086 -1.0271 -1.0271 -1.0035 -1.0035 -0.9788 -0.9788 -0.9286 -0.9286 -0.8700 -0.8700 -0.7791 -0.7791 -0.6938 -0.6938 -0.6492 -0.6492 -0.6136 -0.6136 -0.5691 -0.5691 -0.4626 -0.4626 -0.3896 -0.3896 -0.3757 -0.3757 -0.2632 -0.2632 3.7524 3.7524 3.7690 3.7690 3.8577 3.8577 4.6520 4.6520 4.8439 4.8439 6.3211 6.3211 6.6439 6.6439 6.8306 6.8306 6.8847 6.8847 7.3586 7.3586 8.0700 8.0700 8.4597 8.4597 8.8037 8.8037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2693-0.4058 ( 13284 PWs) bands (ev): -46.5306 -46.5306 -20.8557 -20.8557 -20.5269 -20.5269 -20.2848 -20.2848 -20.2159 -20.2159 -20.1484 -20.1484 -19.8890 -19.8890 -19.8577 -19.8577 -19.8240 -19.8240 -19.7541 -19.7541 -19.6735 -19.6735 -19.5499 -19.5499 -18.5330 -18.5330 -18.3752 -18.3752 -18.2713 -18.2713 -4.0383 -4.0383 -3.6819 -3.6819 -3.4927 -3.4927 -3.4018 -3.4018 -3.2202 -3.2202 -2.7693 -2.7693 -2.7338 -2.7338 -2.5428 -2.5428 -2.4478 -2.4478 -2.3213 -2.3213 -2.2776 -2.2776 -2.2575 -2.2575 -1.9776 -1.9776 -1.8525 -1.8525 -1.7122 -1.7122 -1.5401 -1.5401 -1.4918 -1.4918 -1.2603 -1.2603 -1.2481 -1.2481 -1.1889 -1.1889 -1.1125 -1.1125 -0.9257 -0.9257 -0.8731 -0.8731 -0.8164 -0.8164 -0.7671 -0.7671 -0.7525 -0.7525 -0.7038 -0.7038 -0.6175 -0.6175 -0.5574 -0.5574 -0.4913 -0.4913 -0.4134 -0.4134 -0.3744 -0.3744 -0.2587 -0.2587 3.7620 3.7620 3.7739 3.7739 3.8626 3.8626 4.6466 4.6466 4.8476 4.8476 6.4621 6.4621 6.6398 6.6398 6.6923 6.6923 6.8870 6.8870 7.1979 7.1979 7.8769 7.8769 8.6220 8.6220 9.4480 9.4480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2693-0.2029 ( 13279 PWs) bands (ev): -46.5306 -46.5306 -20.9183 -20.9183 -20.4443 -20.4443 -20.2881 -20.2881 -20.2104 -20.2104 -20.1552 -20.1552 -19.9013 -19.9013 -19.8601 -19.8601 -19.8110 -19.8110 -19.7601 -19.7601 -19.6776 -19.6776 -19.5516 -19.5516 -18.5325 -18.5325 -18.3747 -18.3747 -18.2712 -18.2712 -3.9340 -3.9340 -3.5710 -3.5710 -3.4907 -3.4907 -3.4301 -3.4301 -3.1268 -3.1268 -2.8605 -2.8605 -2.8218 -2.8218 -2.6304 -2.6304 -2.5450 -2.5450 -2.4041 -2.4041 -2.3027 -2.3027 -2.2188 -2.2188 -2.0484 -2.0484 -1.9789 -1.9789 -1.7739 -1.7739 -1.5226 -1.5226 -1.4413 -1.4413 -1.3083 -1.3083 -1.1086 -1.1086 -1.0271 -1.0271 -1.0035 -1.0035 -0.9788 -0.9788 -0.9286 -0.9286 -0.8700 -0.8700 -0.7791 -0.7791 -0.6938 -0.6938 -0.6492 -0.6492 -0.6136 -0.6136 -0.5691 -0.5691 -0.4626 -0.4626 -0.3896 -0.3896 -0.3757 -0.3757 -0.2632 -0.2632 3.7524 3.7524 3.7690 3.7690 3.8577 3.8577 4.6520 4.6520 4.8439 4.8439 6.3211 6.3211 6.6439 6.6439 6.8306 6.8306 6.8847 6.8847 7.3586 7.3586 8.0700 8.0700 8.4597 8.4597 8.8037 8.8037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1207-0.1227 ( 13268 PWs) bands (ev): -46.5306 -46.5306 -20.9632 -20.9632 -20.3738 -20.3738 -20.2844 -20.2844 -20.2103 -20.2103 -20.1600 -20.1600 -19.9232 -19.9232 -19.8651 -19.8651 -19.8006 -19.8006 -19.7694 -19.7694 -19.6708 -19.6708 -19.5559 -19.5559 -18.5320 -18.5320 -18.3742 -18.3742 -18.2708 -18.2708 -3.8640 -3.8640 -3.4538 -3.4538 -3.3035 -3.3035 -3.2842 -3.2842 -3.2186 -3.2186 -3.1449 -3.1449 -2.9396 -2.9396 -2.8947 -2.8947 -2.5480 -2.5480 -2.4209 -2.4209 -2.2411 -2.2411 -2.1114 -2.1114 -2.0299 -2.0299 -1.9006 -1.9006 -1.7926 -1.7926 -1.4803 -1.4803 -1.3541 -1.3541 -1.2842 -1.2842 -1.2556 -1.2556 -1.1647 -1.1647 -1.0666 -1.0666 -0.9721 -0.9721 -0.9191 -0.9191 -0.8517 -0.8517 -0.7936 -0.7936 -0.6673 -0.6673 -0.6345 -0.6345 -0.5841 -0.5841 -0.5332 -0.5332 -0.4517 -0.4517 -0.4141 -0.4141 -0.3227 -0.3227 -0.2817 -0.2817 3.7335 3.7335 3.7717 3.7717 3.8793 3.8793 4.6595 4.6595 4.8520 4.8520 6.1971 6.1971 6.6819 6.6819 6.8298 6.8298 6.9597 6.9597 7.5923 7.5923 8.2300 8.2300 8.3593 8.3593 8.9639 8.9639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1207 0.0802 ( 13255 PWs) bands (ev): -46.5306 -46.5306 -20.9178 -20.9178 -20.4414 -20.4414 -20.2858 -20.2858 -20.2187 -20.2187 -20.1452 -20.1452 -19.9083 -19.9083 -19.8628 -19.8628 -19.8104 -19.8104 -19.7601 -19.7601 -19.6709 -19.6709 -19.5574 -19.5574 -18.5324 -18.5324 -18.3747 -18.3747 -18.2709 -18.2709 -3.9727 -3.9727 -3.5638 -3.5638 -3.5266 -3.5266 -3.3549 -3.3549 -3.0666 -3.0666 -2.9455 -2.9455 -2.8401 -2.8401 -2.6050 -2.6050 -2.5137 -2.5137 -2.4159 -2.4159 -2.2310 -2.2310 -2.1375 -2.1375 -2.1203 -2.1203 -1.9610 -1.9610 -1.7409 -1.7409 -1.5298 -1.5298 -1.3471 -1.3471 -1.2492 -1.2492 -1.1945 -1.1945 -1.1523 -1.1523 -1.0782 -1.0782 -0.9829 -0.9829 -0.9062 -0.9062 -0.8589 -0.8589 -0.7829 -0.7829 -0.7254 -0.7254 -0.6731 -0.6731 -0.5980 -0.5980 -0.5497 -0.5497 -0.5040 -0.5040 -0.4255 -0.4255 -0.3507 -0.3507 -0.2653 -0.2653 3.7433 3.7433 3.7817 3.7817 3.8810 3.8810 4.6492 4.6492 4.8501 4.8501 6.2991 6.2991 6.6314 6.6314 6.8427 6.8427 6.8970 6.8970 7.3608 7.3608 8.0813 8.0813 8.5080 8.5080 8.9365 8.9365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1207-0.5285 ( 13287 PWs) bands (ev): -46.5306 -46.5306 -20.8553 -20.8553 -20.5242 -20.5242 -20.2847 -20.2847 -20.2173 -20.2173 -20.1492 -20.1492 -19.8886 -19.8886 -19.8587 -19.8587 -19.8186 -19.8186 -19.7530 -19.7530 -19.6735 -19.6735 -19.5579 -19.5579 -18.5329 -18.5329 -18.3752 -18.3752 -18.2710 -18.2710 -4.0467 -4.0467 -3.6687 -3.6687 -3.5554 -3.5554 -3.4499 -3.4499 -3.0497 -3.0497 -2.8139 -2.8139 -2.6834 -2.6834 -2.5698 -2.5698 -2.4810 -2.4810 -2.2770 -2.2770 -2.2233 -2.2233 -2.2054 -2.2054 -2.0419 -2.0419 -1.8409 -1.8409 -1.7362 -1.7362 -1.5370 -1.5370 -1.4704 -1.4704 -1.3148 -1.3148 -1.2164 -1.2164 -1.1492 -1.1492 -1.1352 -1.1352 -0.9378 -0.9378 -0.8942 -0.8942 -0.8589 -0.8589 -0.8093 -0.8093 -0.7292 -0.7292 -0.6542 -0.6542 -0.6253 -0.6253 -0.5839 -0.5839 -0.5454 -0.5454 -0.4420 -0.4420 -0.3583 -0.3583 -0.2586 -0.2586 3.7487 3.7487 3.7925 3.7925 3.8838 3.8838 4.6436 4.6436 4.8509 4.8509 6.4333 6.4333 6.6163 6.6163 6.7113 6.7113 6.9111 6.9111 7.1994 7.1994 7.8868 7.8868 8.6330 8.6330 9.3912 9.3912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1207-0.3256 ( 13277 PWs) bands (ev): -46.5306 -46.5306 -20.9159 -20.9159 -20.4449 -20.4449 -20.2840 -20.2840 -20.2052 -20.2052 -20.1661 -20.1661 -19.8978 -19.8978 -19.8664 -19.8664 -19.8080 -19.8080 -19.7610 -19.7610 -19.6731 -19.6731 -19.5564 -19.5564 -18.5324 -18.5324 -18.3747 -18.3747 -18.2709 -18.2709 -3.9303 -3.9303 -3.6014 -3.6014 -3.5029 -3.5029 -3.4357 -3.4357 -3.1333 -3.1333 -2.8726 -2.8726 -2.8343 -2.8343 -2.6243 -2.6243 -2.4683 -2.4683 -2.3287 -2.3287 -2.1935 -2.1935 -2.1555 -2.1555 -2.1262 -2.1262 -1.9606 -1.9606 -1.7817 -1.7817 -1.5237 -1.5237 -1.3673 -1.3673 -1.3406 -1.3406 -1.2452 -1.2452 -1.1649 -1.1649 -1.0542 -1.0542 -0.9588 -0.9588 -0.8753 -0.8753 -0.8268 -0.8268 -0.7473 -0.7473 -0.7281 -0.7281 -0.6600 -0.6600 -0.6081 -0.6081 -0.5697 -0.5697 -0.5015 -0.5015 -0.4555 -0.4555 -0.3293 -0.3293 -0.2662 -0.2662 3.7410 3.7410 3.7813 3.7813 3.8810 3.8810 4.6507 4.6507 4.8525 4.8525 6.2818 6.2818 6.6502 6.6502 6.8458 6.8458 6.8928 6.8928 7.3573 7.3573 8.0556 8.0556 8.5286 8.5286 9.4377 9.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0882-0.1840 ( 13280 PWs) bands (ev): -46.5306 -46.5306 -20.9445 -20.9445 -20.3737 -20.3737 -20.3200 -20.3200 -20.2081 -20.2081 -20.1619 -20.1619 -19.9698 -19.9698 -19.9122 -19.9122 -19.7421 -19.7421 -19.7213 -19.7213 -19.6738 -19.6738 -19.5572 -19.5572 -18.5286 -18.5286 -18.3641 -18.3641 -18.2693 -18.2693 -3.9138 -3.9138 -3.6685 -3.6685 -3.3117 -3.3117 -3.2796 -3.2796 -3.2005 -3.2005 -3.1321 -3.1321 -2.8934 -2.8934 -2.8422 -2.8422 -2.5961 -2.5961 -2.3385 -2.3385 -2.1228 -2.1228 -2.0594 -2.0594 -1.9225 -1.9225 -1.8858 -1.8858 -1.8327 -1.8327 -1.4437 -1.4437 -1.3964 -1.3964 -1.3611 -1.3611 -1.3079 -1.3079 -1.1609 -1.1609 -1.1043 -1.1043 -1.0001 -1.0001 -0.9360 -0.9360 -0.8836 -0.8836 -0.7767 -0.7767 -0.6915 -0.6915 -0.6486 -0.6486 -0.5638 -0.5638 -0.5348 -0.5348 -0.4951 -0.4951 -0.4191 -0.4191 -0.3570 -0.3570 -0.1295 -0.1295 3.7631 3.7631 3.7945 3.7945 3.8877 3.8877 4.7825 4.7825 4.8093 4.8093 6.1871 6.1871 6.6811 6.6811 6.8671 6.8671 6.9596 6.9596 7.6109 7.6109 8.1425 8.1425 8.4269 8.4269 8.8892 8.8892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0882 0.0189 ( 13295 PWs) bands (ev): -46.5306 -46.5306 -20.8977 -20.8977 -20.4400 -20.4400 -20.3246 -20.3246 -20.2018 -20.2018 -20.1638 -20.1638 -19.9617 -19.9617 -19.9028 -19.9028 -19.7462 -19.7462 -19.7152 -19.7152 -19.6757 -19.6757 -19.5575 -19.5575 -18.5288 -18.5288 -18.3643 -18.3643 -18.2693 -18.2693 -4.1037 -4.1037 -3.6521 -3.6521 -3.4793 -3.4793 -3.2571 -3.2571 -3.1992 -3.1992 -3.0077 -3.0077 -2.8259 -2.8259 -2.6179 -2.6179 -2.4209 -2.4209 -2.3187 -2.3187 -2.1566 -2.1566 -2.1149 -2.1149 -2.0956 -2.0956 -1.8593 -1.8593 -1.6807 -1.6807 -1.4677 -1.4677 -1.3872 -1.3872 -1.2944 -1.2944 -1.2556 -1.2556 -1.1230 -1.1230 -1.0777 -1.0777 -1.0180 -1.0180 -0.9588 -0.9588 -0.8928 -0.8928 -0.8447 -0.8447 -0.7705 -0.7705 -0.6444 -0.6444 -0.6390 -0.6390 -0.5816 -0.5816 -0.5273 -0.5273 -0.4805 -0.4805 -0.3754 -0.3754 -0.0804 -0.0804 3.7690 3.7690 3.7978 3.7978 3.8899 3.8899 4.7757 4.7757 4.8045 4.8045 6.2929 6.2929 6.6619 6.6619 6.8463 6.8463 6.8961 6.8961 7.4154 7.4154 7.9558 7.9558 8.6285 8.6285 8.8487 8.8487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0882-0.5899 ( 13287 PWs) bands (ev): -46.5306 -46.5306 -20.8273 -20.8273 -20.5329 -20.5329 -20.3262 -20.3262 -20.2163 -20.2163 -20.1465 -20.1465 -19.9452 -19.9452 -19.8978 -19.8978 -19.7515 -19.7515 -19.7100 -19.7100 -19.6781 -19.6781 -19.5576 -19.5576 -18.5291 -18.5291 -18.3645 -18.3645 -18.2694 -18.2694 -4.0875 -4.0875 -3.8722 -3.8722 -3.6149 -3.6149 -3.3364 -3.3364 -3.0396 -3.0396 -2.8999 -2.8999 -2.6048 -2.6048 -2.5067 -2.5067 -2.3612 -2.3612 -2.3185 -2.3185 -2.2801 -2.2801 -2.1271 -2.1271 -1.9334 -1.9334 -1.8801 -1.8801 -1.5838 -1.5838 -1.5132 -1.5132 -1.3817 -1.3817 -1.3044 -1.3044 -1.2465 -1.2465 -1.1642 -1.1642 -1.1270 -1.1270 -1.0376 -1.0376 -0.9674 -0.9674 -0.9161 -0.9161 -0.8360 -0.8360 -0.7893 -0.7893 -0.7156 -0.7156 -0.6756 -0.6756 -0.6240 -0.6240 -0.5460 -0.5460 -0.4857 -0.4857 -0.3675 -0.3675 -0.0561 -0.0561 3.7721 3.7721 3.7987 3.7987 3.8897 3.8897 4.7711 4.7711 4.8055 4.8055 6.4379 6.4379 6.6485 6.6485 6.6989 6.6989 6.9127 6.9127 7.2701 7.2701 7.7523 7.7523 8.7820 8.7820 9.2277 9.2277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0882-0.3870 ( 13287 PWs) bands (ev): -46.5306 -46.5306 -20.8930 -20.8930 -20.4492 -20.4492 -20.3254 -20.3254 -20.2188 -20.2188 -20.1464 -20.1464 -19.9440 -19.9440 -19.9132 -19.9132 -19.7487 -19.7487 -19.7149 -19.7149 -19.6758 -19.6758 -19.5572 -19.5572 -18.5289 -18.5289 -18.3643 -18.3643 -18.2694 -18.2694 -3.9746 -3.9746 -3.7146 -3.7146 -3.5689 -3.5689 -3.4715 -3.4715 -3.0822 -3.0822 -2.9480 -2.9480 -2.7657 -2.7657 -2.5788 -2.5788 -2.3681 -2.3681 -2.2882 -2.2882 -2.1654 -2.1654 -2.0992 -2.0992 -2.0662 -2.0662 -1.9854 -1.9854 -1.7457 -1.7457 -1.5129 -1.5129 -1.4011 -1.4011 -1.3305 -1.3305 -1.2630 -1.2630 -1.1547 -1.1547 -1.0286 -1.0286 -0.9745 -0.9745 -0.9377 -0.9377 -0.8699 -0.8699 -0.8277 -0.8277 -0.7257 -0.7257 -0.6799 -0.6799 -0.6699 -0.6699 -0.5661 -0.5661 -0.5182 -0.5182 -0.4770 -0.4770 -0.3571 -0.3571 -0.0854 -0.0854 3.7667 3.7667 3.7952 3.7952 3.8872 3.8872 4.7776 4.7776 4.8108 4.8108 6.2754 6.2754 6.6595 6.6595 6.8559 6.8559 6.9052 6.9052 7.4069 7.4069 7.8996 7.8996 8.6484 8.6484 9.2534 9.2534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2971-0.2454 ( 13318 PWs) bands (ev): -46.5306 -46.5306 -20.9293 -20.9293 -20.3609 -20.3609 -20.3551 -20.3551 -20.2138 -20.2138 -20.1514 -20.1514 -19.9885 -19.9885 -19.9341 -19.9341 -19.7190 -19.7190 -19.6999 -19.6999 -19.6852 -19.6852 -19.5524 -19.5524 -18.5268 -18.5268 -18.3579 -18.3579 -18.2685 -18.2685 -3.9151 -3.9151 -3.7897 -3.7897 -3.4393 -3.4393 -3.2541 -3.2541 -3.2250 -3.2250 -3.0729 -3.0729 -2.8045 -2.8045 -2.7414 -2.7414 -2.6145 -2.6145 -2.1557 -2.1557 -2.0714 -2.0714 -2.0121 -2.0121 -1.8688 -1.8688 -1.8544 -1.8544 -1.7770 -1.7770 -1.6001 -1.6001 -1.5091 -1.5091 -1.3140 -1.3140 -1.2650 -1.2650 -1.2254 -1.2254 -1.1692 -1.1692 -1.0370 -1.0370 -0.9807 -0.9807 -0.9679 -0.9679 -0.7538 -0.7538 -0.7237 -0.7237 -0.6502 -0.6502 -0.5819 -0.5819 -0.5370 -0.5370 -0.4683 -0.4683 -0.4468 -0.4468 -0.4134 -0.4134 -0.0525 -0.0525 3.7818 3.7818 3.8189 3.8189 3.9046 3.9046 4.7806 4.7806 4.8743 4.8743 6.1907 6.1907 6.6702 6.6702 6.9060 6.9060 6.9443 6.9443 7.6305 7.6305 8.0539 8.0539 8.5162 8.5162 8.9655 8.9656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2971-0.0425 ( 13303 PWs) bands (ev): -46.5306 -46.5306 -20.8802 -20.8802 -20.4366 -20.4366 -20.3548 -20.3548 -20.2037 -20.2037 -20.1537 -20.1537 -19.9858 -19.9858 -19.9230 -19.9230 -19.7208 -19.7208 -19.7012 -19.7012 -19.6800 -19.6800 -19.5524 -19.5524 -18.5269 -18.5269 -18.3579 -18.3579 -18.2685 -18.2685 -4.1518 -4.1518 -3.7506 -3.7506 -3.4456 -3.4456 -3.3702 -3.3702 -3.1384 -3.1384 -2.9872 -2.9872 -2.7664 -2.7664 -2.5998 -2.5998 -2.3217 -2.3217 -2.1884 -2.1884 -2.1675 -2.1675 -2.0857 -2.0857 -2.0231 -2.0231 -1.8556 -1.8556 -1.6374 -1.6374 -1.4717 -1.4717 -1.3481 -1.3481 -1.3021 -1.3021 -1.2463 -1.2463 -1.2384 -1.2384 -1.1412 -1.1412 -1.0255 -1.0255 -0.9786 -0.9786 -0.9522 -0.9522 -0.8488 -0.8488 -0.7592 -0.7592 -0.6667 -0.6667 -0.6335 -0.6335 -0.6067 -0.6067 -0.5884 -0.5884 -0.5689 -0.5689 -0.4435 -0.4435 0.0090 0.0090 3.7836 3.7836 3.8217 3.8217 3.9067 3.9067 4.7697 4.7697 4.8736 4.8736 6.2943 6.2943 6.6808 6.6808 6.8433 6.8433 6.8992 6.8992 7.4532 7.4532 7.8847 7.8847 8.7143 8.7143 9.0303 9.0303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2971-0.6512 ( 13311 PWs) bands (ev): -46.5306 -46.5306 -20.8057 -20.8057 -20.5353 -20.5353 -20.3547 -20.3547 -20.1969 -20.1969 -20.1633 -20.1633 -19.9669 -19.9669 -19.9154 -19.9154 -19.7243 -19.7243 -19.6976 -19.6976 -19.6809 -19.6809 -19.5540 -19.5540 -18.5271 -18.5271 -18.3579 -18.3579 -18.2685 -18.2685 -4.1229 -4.1229 -4.0183 -4.0183 -3.5751 -3.5751 -3.2849 -3.2849 -3.0900 -3.0900 -2.8760 -2.8760 -2.5712 -2.5712 -2.3741 -2.3741 -2.3476 -2.3476 -2.2760 -2.2760 -2.2680 -2.2680 -2.0814 -2.0814 -1.9276 -1.9276 -1.8051 -1.8051 -1.5093 -1.5093 -1.4723 -1.4723 -1.4246 -1.4246 -1.2987 -1.2987 -1.1920 -1.1920 -1.1794 -1.1794 -1.0833 -1.0833 -1.0531 -1.0531 -1.0295 -1.0295 -0.9489 -0.9489 -0.9143 -0.9143 -0.8618 -0.8618 -0.7636 -0.7636 -0.7364 -0.7364 -0.6739 -0.6739 -0.5934 -0.5934 -0.5552 -0.5552 -0.4324 -0.4324 0.0435 0.0435 3.7838 3.7838 3.8206 3.8206 3.9066 3.9066 4.7621 4.7621 4.8734 4.8734 6.4609 6.4609 6.6706 6.6706 6.6836 6.6836 6.9055 6.9055 7.3205 7.3205 7.7094 7.7094 8.8819 8.8819 9.2459 9.2459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2971-0.4483 ( 13286 PWs) bands (ev): -46.5306 -46.5306 -20.8767 -20.8767 -20.4439 -20.4439 -20.3548 -20.3548 -20.2083 -20.2083 -20.1561 -20.1561 -19.9679 -19.9679 -19.9254 -19.9254 -19.7230 -19.7230 -19.6943 -19.6943 -19.6881 -19.6881 -19.5539 -19.5539 -18.5269 -18.5269 -18.3578 -18.3578 -18.2685 -18.2685 -4.0521 -4.0521 -3.8349 -3.8349 -3.5016 -3.5016 -3.4547 -3.4547 -3.0699 -3.0699 -2.9713 -2.9713 -2.6750 -2.6750 -2.5926 -2.5926 -2.2882 -2.2882 -2.1865 -2.1865 -2.1506 -2.1506 -2.1233 -2.1233 -2.0301 -2.0301 -1.8755 -1.8755 -1.6134 -1.6134 -1.5899 -1.5899 -1.5030 -1.5030 -1.2442 -1.2442 -1.1889 -1.1889 -1.1665 -1.1665 -1.1397 -1.1397 -1.1166 -1.1166 -1.0150 -1.0150 -0.9104 -0.9104 -0.7716 -0.7716 -0.7540 -0.7540 -0.7088 -0.7088 -0.6995 -0.6995 -0.5857 -0.5857 -0.5486 -0.5486 -0.5254 -0.5254 -0.4080 -0.4080 0.0060 0.0060 3.7821 3.7821 3.8179 3.8179 3.9046 3.9046 4.7750 4.7750 4.8744 4.8744 6.2892 6.2892 6.6658 6.6658 6.8410 6.8410 6.9172 6.9172 7.4461 7.4461 7.8459 7.8459 8.7253 8.7253 9.0939 9.0939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5385-0.0000 ( 13300 PWs) bands (ev): -46.5306 -46.5306 -20.9399 -20.9399 -20.3731 -20.3731 -20.3207 -20.3207 -20.2012 -20.2012 -20.1673 -20.1673 -19.9669 -19.9669 -19.9115 -19.9115 -19.7410 -19.7410 -19.7192 -19.7192 -19.6931 -19.6931 -19.5516 -19.5516 -18.5285 -18.5285 -18.3640 -18.3640 -18.2698 -18.2698 -3.8490 -3.8490 -3.7538 -3.7538 -3.4433 -3.4433 -3.2837 -3.2837 -3.2089 -3.2089 -3.0354 -3.0354 -2.7999 -2.7999 -2.7711 -2.7711 -2.5643 -2.5643 -2.2140 -2.2140 -2.1023 -2.1023 -2.0300 -2.0300 -1.9205 -1.9205 -1.8795 -1.8795 -1.7982 -1.7982 -1.5405 -1.5405 -1.4747 -1.4747 -1.2803 -1.2803 -1.2458 -1.2458 -1.1916 -1.1916 -1.1723 -1.1723 -1.0591 -1.0591 -0.9992 -0.9992 -0.8932 -0.8932 -0.7898 -0.7898 -0.6857 -0.6857 -0.6681 -0.6681 -0.6177 -0.6177 -0.5463 -0.5463 -0.5086 -0.5086 -0.4388 -0.4388 -0.4222 -0.4222 -0.1298 -0.1298 3.7693 3.7693 3.8115 3.8115 3.9041 3.9041 4.7903 4.7903 4.8164 4.8164 6.2039 6.2039 6.6639 6.6639 6.8951 6.8951 6.9350 6.9350 7.6145 7.6145 8.1308 8.1308 8.4302 8.4302 9.1508 9.1510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5385 0.2029 ( 13297 PWs) bands (ev): -46.5306 -46.5306 -20.8914 -20.8914 -20.4418 -20.4418 -20.3256 -20.3256 -20.2033 -20.2033 -20.1574 -20.1574 -19.9586 -19.9586 -19.9078 -19.9078 -19.7488 -19.7488 -19.7150 -19.7150 -19.6877 -19.6877 -19.5506 -19.5506 -18.5288 -18.5288 -18.3642 -18.3642 -18.2698 -18.2698 -4.0423 -4.0423 -3.7720 -3.7720 -3.4873 -3.4873 -3.4124 -3.4124 -3.0699 -3.0699 -2.9498 -2.9498 -2.7220 -2.7220 -2.5820 -2.5820 -2.3123 -2.3123 -2.2594 -2.2594 -2.1419 -2.1419 -2.0880 -2.0880 -2.0484 -2.0484 -1.9124 -1.9124 -1.7190 -1.7190 -1.4328 -1.4328 -1.4174 -1.4174 -1.2866 -1.2866 -1.2354 -1.2354 -1.1606 -1.1606 -1.1303 -1.1303 -1.0350 -1.0350 -1.0086 -1.0086 -0.9445 -0.9445 -0.8348 -0.8348 -0.7286 -0.7286 -0.6990 -0.6990 -0.6742 -0.6742 -0.5938 -0.5938 -0.5685 -0.5685 -0.5316 -0.5316 -0.4383 -0.4383 -0.0816 -0.0816 3.7761 3.7761 3.8151 3.8151 3.9058 3.9058 4.7854 4.7854 4.8101 4.8101 6.3033 6.3033 6.6637 6.6637 6.8350 6.8350 6.8992 6.8992 7.4153 7.4153 7.9471 7.9471 8.6540 8.6540 9.2314 9.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5385-0.4058 ( 13296 PWs) bands (ev): -46.5306 -46.5306 -20.8245 -20.8245 -20.5281 -20.5281 -20.3262 -20.3262 -20.2049 -20.2049 -20.1498 -20.1498 -19.9579 -19.9579 -19.8992 -19.8992 -19.7549 -19.7549 -19.7119 -19.7119 -19.6836 -19.6836 -19.5494 -19.5494 -18.5290 -18.5290 -18.3644 -18.3644 -18.2699 -18.2699 -4.0845 -4.0845 -3.9545 -3.9545 -3.6084 -3.6084 -3.2287 -3.2287 -3.1409 -3.1409 -2.8108 -2.8108 -2.6007 -2.6007 -2.3869 -2.3869 -2.3579 -2.3579 -2.3198 -2.3198 -2.1949 -2.1949 -2.1131 -2.1131 -1.9024 -1.9024 -1.8475 -1.8475 -1.6194 -1.6194 -1.3637 -1.3637 -1.3345 -1.3345 -1.3157 -1.3157 -1.2772 -1.2772 -1.2055 -1.2055 -1.1636 -1.1636 -1.0668 -1.0668 -1.0255 -1.0255 -0.9797 -0.9797 -0.8498 -0.8498 -0.8118 -0.8118 -0.7733 -0.7733 -0.6745 -0.6745 -0.6194 -0.6194 -0.6117 -0.6117 -0.5783 -0.5783 -0.4478 -0.4478 -0.0546 -0.0546 3.7829 3.7829 3.8183 3.8183 3.9076 3.9076 4.7825 4.7825 4.8014 4.8014 6.4719 6.4719 6.6623 6.6623 6.6743 6.6743 6.8973 6.8973 7.2751 7.2751 7.7946 7.7946 8.8080 8.8080 9.4056 9.4056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5385-0.2029 ( 13297 PWs) bands (ev): -46.5306 -46.5306 -20.8914 -20.8914 -20.4418 -20.4418 -20.3256 -20.3256 -20.2033 -20.2033 -20.1574 -20.1574 -19.9586 -19.9586 -19.9078 -19.9078 -19.7488 -19.7488 -19.7150 -19.7150 -19.6877 -19.6877 -19.5506 -19.5506 -18.5288 -18.5288 -18.3642 -18.3642 -18.2698 -18.2698 -4.0423 -4.0423 -3.7720 -3.7720 -3.4873 -3.4873 -3.4124 -3.4124 -3.0699 -3.0699 -2.9498 -2.9498 -2.7220 -2.7220 -2.5820 -2.5820 -2.3123 -2.3123 -2.2594 -2.2594 -2.1419 -2.1419 -2.0880 -2.0880 -2.0484 -2.0484 -1.9124 -1.9124 -1.7190 -1.7190 -1.4328 -1.4328 -1.4174 -1.4174 -1.2866 -1.2866 -1.2354 -1.2354 -1.1606 -1.1606 -1.1303 -1.1303 -1.0350 -1.0350 -1.0086 -1.0086 -0.9445 -0.9445 -0.8348 -0.8348 -0.7286 -0.7286 -0.6990 -0.6990 -0.6742 -0.6742 -0.5938 -0.5938 -0.5685 -0.5685 -0.5316 -0.5316 -0.4383 -0.4383 -0.0816 -0.0816 3.7761 3.7761 3.8151 3.8151 3.9058 3.9058 4.7854 4.7854 4.8101 4.8101 6.3033 6.3033 6.6637 6.6637 6.8350 6.8350 6.8992 6.8992 7.4153 7.4153 7.9471 7.9471 8.6540 8.6540 9.2314 9.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3296-0.0613 ( 13282 PWs) bands (ev): -46.5306 -46.5306 -20.9603 -20.9603 -20.3734 -20.3734 -20.2873 -20.2873 -20.2136 -20.2136 -20.1497 -20.1497 -19.9227 -19.9227 -19.8695 -19.8695 -19.8014 -19.8014 -19.7684 -19.7684 -19.6780 -19.6780 -19.5532 -19.5532 -18.5319 -18.5319 -18.3741 -18.3741 -18.2712 -18.2712 -3.8395 -3.8395 -3.5221 -3.5221 -3.3660 -3.3660 -3.2854 -3.2854 -3.2282 -3.2282 -3.0701 -3.0701 -2.8795 -2.8795 -2.8585 -2.8585 -2.4903 -2.4903 -2.3863 -2.3863 -2.2345 -2.2345 -2.1228 -2.1228 -2.0536 -2.0536 -1.8950 -1.8950 -1.8003 -1.8003 -1.4707 -1.4707 -1.3623 -1.3623 -1.2646 -1.2646 -1.2390 -1.2390 -1.1141 -1.1141 -1.1018 -1.1018 -0.9760 -0.9760 -0.9135 -0.9135 -0.8690 -0.8690 -0.8179 -0.8179 -0.7033 -0.7033 -0.6599 -0.6599 -0.5926 -0.5926 -0.5362 -0.5362 -0.5021 -0.5021 -0.4292 -0.4292 -0.3837 -0.3837 -0.2810 -0.2810 3.7436 3.7436 3.7826 3.7826 3.8850 3.8850 4.6610 4.6610 4.8581 4.8581 6.2070 6.2070 6.6706 6.6706 6.8507 6.8507 6.9453 6.9453 7.5951 7.5951 8.2234 8.2234 8.3556 8.3556 9.3758 9.3758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3296 0.1416 ( 13271 PWs) bands (ev): -46.5306 -46.5306 -20.9140 -20.9140 -20.4425 -20.4425 -20.2874 -20.2874 -20.2073 -20.2073 -20.1568 -20.1568 -19.9037 -19.9037 -19.8657 -19.8657 -19.8048 -19.8048 -19.7589 -19.7589 -19.6844 -19.6844 -19.5539 -19.5539 -18.5324 -18.5324 -18.3746 -18.3746 -18.2712 -18.2712 -3.9360 -3.9360 -3.6112 -3.6112 -3.5330 -3.5330 -3.4691 -3.4691 -3.0215 -3.0215 -2.8565 -2.8565 -2.7481 -2.7481 -2.5830 -2.5830 -2.4771 -2.4771 -2.4157 -2.4157 -2.2394 -2.2394 -2.1419 -2.1419 -2.0817 -2.0817 -1.9987 -1.9987 -1.7668 -1.7668 -1.4677 -1.4677 -1.4125 -1.4125 -1.2217 -1.2217 -1.1906 -1.1906 -1.1598 -1.1598 -1.0261 -1.0261 -0.9895 -0.9895 -0.9243 -0.9243 -0.8716 -0.8716 -0.8436 -0.8436 -0.7271 -0.7271 -0.6447 -0.6447 -0.6274 -0.6274 -0.5787 -0.5787 -0.5283 -0.5283 -0.4801 -0.4801 -0.4038 -0.4038 -0.2638 -0.2638 3.7561 3.7561 3.7887 3.7887 3.8874 3.8874 4.6510 4.6510 4.8561 4.8561 6.3059 6.3059 6.6348 6.6348 6.8357 6.8357 6.8978 6.8978 7.3611 7.3611 8.0641 8.0641 8.5418 8.5418 9.2693 9.2694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3296-0.4672 ( 13283 PWs) bands (ev): -46.5306 -46.5306 -20.8537 -20.8537 -20.5213 -20.5213 -20.2843 -20.2843 -20.2011 -20.2011 -20.1636 -20.1636 -19.8969 -19.8969 -19.8600 -19.8600 -19.8140 -19.8140 -19.7524 -19.7524 -19.6818 -19.6818 -19.5526 -19.5526 -18.5328 -18.5328 -18.3750 -18.3750 -18.2712 -18.2712 -4.0535 -4.0535 -3.7053 -3.7053 -3.6490 -3.6490 -3.2917 -3.2917 -3.0883 -3.0883 -2.7666 -2.7666 -2.6702 -2.6702 -2.5390 -2.5390 -2.4397 -2.4397 -2.2942 -2.2942 -2.2533 -2.2533 -2.1947 -2.1947 -1.9353 -1.9353 -1.8288 -1.8288 -1.7564 -1.7564 -1.5523 -1.5523 -1.3629 -1.3629 -1.2774 -1.2774 -1.2437 -1.2437 -1.2044 -1.2044 -1.1101 -1.1101 -1.0596 -1.0596 -0.9123 -0.9123 -0.8533 -0.8533 -0.8094 -0.8094 -0.7500 -0.7500 -0.6911 -0.6911 -0.6352 -0.6352 -0.5905 -0.5905 -0.5585 -0.5585 -0.5046 -0.5046 -0.4009 -0.4009 -0.2577 -0.2577 3.7675 3.7675 3.7971 3.7971 3.8908 3.8908 4.6450 4.6450 4.8539 4.8539 6.4544 6.4544 6.6288 6.6288 6.6900 6.6900 6.9015 6.9015 7.2022 7.2022 7.9106 7.9106 8.6679 8.6679 9.6057 9.6057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3296-0.2643 ( 13309 PWs) bands (ev): -46.5306 -46.5306 -20.9149 -20.9149 -20.4408 -20.4408 -20.2845 -20.2845 -20.2089 -20.2089 -20.1531 -20.1531 -19.9129 -19.9129 -19.8657 -19.8657 -19.8115 -19.8115 -19.7594 -19.7594 -19.6762 -19.6762 -19.5517 -19.5517 -18.5324 -18.5324 -18.3746 -18.3746 -18.2713 -18.2713 -3.9748 -3.9748 -3.6263 -3.6263 -3.5240 -3.5240 -3.3084 -3.3084 -3.1486 -3.1486 -2.8732 -2.8732 -2.8341 -2.8341 -2.6001 -2.6001 -2.4271 -2.4271 -2.3076 -2.3076 -2.2018 -2.2018 -2.1909 -2.1909 -2.1121 -2.1121 -1.9082 -1.9082 -1.7679 -1.7679 -1.4540 -1.4540 -1.3361 -1.3361 -1.3069 -1.3069 -1.2445 -1.2445 -1.1831 -1.1831 -1.0591 -1.0591 -0.9922 -0.9922 -0.9248 -0.9248 -0.8714 -0.8714 -0.8085 -0.8085 -0.7200 -0.7200 -0.6773 -0.6773 -0.6322 -0.6322 -0.5809 -0.5809 -0.5241 -0.5241 -0.4862 -0.4862 -0.3788 -0.3788 -0.2628 -0.2628 3.7570 3.7570 3.7896 3.7896 3.8878 3.8878 4.6515 4.6515 4.8561 4.8561 6.2984 6.2984 6.6553 6.6553 6.8387 6.8387 6.8815 6.8815 7.3622 7.3622 8.0808 8.0808 8.5425 8.5425 9.4749 9.4749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.2553 ev ! total energy = -715.23915870 Ry Harris-Foulkes estimate = -715.23915871 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -406.92730792 Ry hartree contribution = 264.30491891 Ry xc contribution = -164.43149639 Ry ewald contribution = -408.18527330 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file NaZr2FeF11.save init_run : 11.88s CPU 12.15s WALL ( 1 calls) electrons : 402.73s CPU 406.93s WALL ( 1 calls) Called by init_run: wfcinit : 11.36s CPU 11.53s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 347.54s CPU 351.07s WALL ( 13 calls) sum_band : 54.26s CPU 54.89s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.10s CPU 0.10s WALL ( 14 calls) newd : 0.68s CPU 0.72s WALL ( 14 calls) mix_rho : 0.09s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.57s CPU 0.57s WALL ( 1377 calls) cegterg : 342.44s CPU 345.72s WALL ( 663 calls) Called by sum_band: sum_band:bec : 2.00s CPU 2.08s WALL ( 663 calls) addusdens : 0.52s CPU 0.54s WALL ( 13 calls) Called by *egterg: h_psi : 247.83s CPU 250.95s WALL ( 2526 calls) s_psi : 8.80s CPU 8.79s WALL ( 2526 calls) g_psi : 0.26s CPU 0.28s WALL ( 1812 calls) cdiaghg : 62.88s CPU 63.11s WALL ( 2475 calls) cegterg:over : 12.21s CPU 12.30s WALL ( 1812 calls) cegterg:upda : 8.22s CPU 8.20s WALL ( 1812 calls) cegterg:last : 3.68s CPU 3.66s WALL ( 663 calls) cdiaghg:chol : 2.69s CPU 2.67s WALL ( 2475 calls) cdiaghg:inve : 1.88s CPU 1.89s WALL ( 2475 calls) cdiaghg:para : 4.14s CPU 4.20s WALL ( 4950 calls) Called by h_psi: h_psi:vloc : 225.53s CPU 228.59s WALL ( 2526 calls) h_psi:vnl : 21.69s CPU 21.84s WALL ( 2526 calls) add_vuspsi : 10.38s CPU 10.33s WALL ( 2526 calls) General routines calbec : 15.74s CPU 15.98s WALL ( 3189 calls) fft : 0.30s CPU 0.27s WALL ( 418 calls) ffts : 0.06s CPU 0.06s WALL ( 108 calls) fftw : 260.53s CPU 264.12s WALL ( 973452 calls) interpolate : 0.14s CPU 0.14s WALL ( 108 calls) Parallel routines fft_scatter : 148.79s CPU 151.75s WALL ( 973978 calls) PWSCF : 7m13.72s CPU 7m22.65s WALL This run was terminated on: 16:58:34 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=