Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:49:37 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 37 12 3231 1609 286 Max 60 38 13 3238 1638 289 Sum 2149 1353 437 116429 58401 10345 bravais-lattice index = 14 lattice parameter (alat) = 12.1604 a.u. unit-cell volume = 1221.4488 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 12.160440 celldm(2)= 1.000000 celldm(3)= 1.180414 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.817851 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.817851 0.575430 0.000000 ) a(3) = ( 0.000000 0.000000 1.180414 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.421285 -0.000000 ) b(2) = ( 0.000000 1.737829 -0.000000 ) b(3) = ( 0.000000 0.000000 0.847160 ) PseudoPot. # 1 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. # 2 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Fe 8.00 55.84500 Fe( 1.00) K 9.00 39.09830 K( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2823867), wk = 0.0185185 k( 3) = ( 0.0000000 0.2896382 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.2896382 0.2823867), wk = 0.0185185 k( 5) = ( 0.0000000 0.5792765 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.5792765 0.2823867), wk = 0.0185185 k( 7) = ( 0.0000000 -0.8689147 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.8689147 0.2823867), wk = 0.0185185 k( 9) = ( 0.1666667 0.2368808 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.2368808 0.2823867), wk = 0.0185185 k( 11) = ( 0.1666667 0.5265191 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.5265191 0.2823867), wk = 0.0185185 k( 13) = ( 0.1666667 0.8161573 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.8161573 0.2823867), wk = 0.0185185 k( 15) = ( 0.1666667 -0.6320339 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.6320339 0.2823867), wk = 0.0185185 k( 17) = ( 0.1666667 -0.3423956 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3423956 0.2823867), wk = 0.0185185 k( 19) = ( 0.1666667 -0.0527574 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.0527574 0.2823867), wk = 0.0185185 k( 21) = ( 0.3333333 0.4737616 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.4737616 0.2823867), wk = 0.0185185 k( 23) = ( 0.3333333 0.7633999 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.7633999 0.2823867), wk = 0.0185185 k( 25) = ( 0.3333333 1.0530381 -0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 1.0530381 0.2823867), wk = 0.0185185 k( 27) = ( 0.3333333 -0.3951530 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.3951530 0.2823867), wk = 0.0185185 k( 29) = ( 0.3333333 -0.1055148 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.1055148 0.2823867), wk = 0.0185185 k( 31) = ( 0.3333333 0.1841234 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 0.1841234 0.2823867), wk = 0.0185185 k( 33) = ( -0.5000000 -0.7106425 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 -0.7106425 0.2823867), wk = 0.0185185 k( 35) = ( -0.5000000 -0.4210042 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 -0.4210042 0.2823867), wk = 0.0185185 k( 37) = ( -0.5000000 -0.1313660 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 -0.1313660 0.2823867), wk = 0.0185185 k( 39) = ( -0.5000000 -1.5795572 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -1.5795572 0.2823867), wk = 0.0185185 k( 41) = ( 0.0000000 -0.2896382 0.2823867), wk = 0.0185185 k( 42) = ( 0.0000000 -0.5792765 0.2823867), wk = 0.0185185 k( 43) = ( -0.1666667 -0.2368808 0.2823867), wk = 0.0185185 k( 44) = ( -0.1666667 -0.5265191 0.2823867), wk = 0.0185185 k( 45) = ( -0.1666667 -0.8161573 0.2823867), wk = 0.0185185 k( 46) = ( -0.1666667 0.6320339 0.2823867), wk = 0.0185185 k( 47) = ( -0.1666667 0.3423956 0.2823867), wk = 0.0185185 k( 48) = ( -0.1666667 0.0527574 0.2823867), wk = 0.0185185 k( 49) = ( -0.3333333 -0.4737616 0.2823867), wk = 0.0185185 k( 50) = ( -0.3333333 -0.7633999 0.2823867), wk = 0.0185185 k( 51) = ( -0.3333333 -1.0530381 0.2823867), wk = 0.0185185 k( 52) = ( -0.3333333 0.3951530 0.2823867), wk = 0.0185185 k( 53) = ( -0.3333333 0.1055148 0.2823867), wk = 0.0185185 k( 54) = ( -0.3333333 -0.1841234 0.2823867), wk = 0.0185185 k( 55) = ( 0.5000000 0.4210042 0.2823867), wk = 0.0185185 k( 56) = ( 0.5000000 0.1313660 0.2823867), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 9) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 11) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 13) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 15) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 19) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 21) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0185185 k( 23) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 27) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 29) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 31) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 33) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0185185 k( 35) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 37) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 39) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 41) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0185185 k( 42) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0185185 k( 43) = ( -0.1666667 -0.0000000 0.3333333), wk = 0.0185185 k( 44) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 45) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 46) = ( -0.1666667 0.5000000 0.3333333), wk = 0.0185185 k( 47) = ( -0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 48) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 49) = ( -0.3333333 -0.0000000 0.3333333), wk = 0.0185185 k( 50) = ( -0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 51) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 52) = ( -0.3333333 0.5000000 0.3333333), wk = 0.0185185 k( 53) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 54) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 55) = ( 0.5000000 -0.1666667 0.3333333), wk = 0.0185185 k( 56) = ( 0.5000000 -0.3333333 0.3333333), wk = 0.0185185 Dense grid: 116429 G-vectors FFT dimensions: ( 72, 72, 81) Smooth grid: 58401 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 432, 108) NL pseudopotentials 0.82 Mb ( 216, 248) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.02 Mb ( 3238) G-vector shells 0.01 Mb ( 1598) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.85 Mb ( 432, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 0.82 Mb ( 248, 2, 108) Arrays for rho mixing 1.90 Mb ( 15552, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 89.96127, renormalised to 90.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 84.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 33.7 secs total energy = -629.06218945 Ry Harris-Foulkes estimate = -630.85696598 Ry estimated scf accuracy < 2.33277127 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 3.0 total cpu time spent up to now is 59.9 secs total energy = -625.11510492 Ry Harris-Foulkes estimate = -634.48628189 Ry estimated scf accuracy < 42.73575947 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 3.1 total cpu time spent up to now is 85.3 secs total energy = -630.36259231 Ry Harris-Foulkes estimate = -630.67009239 Ry estimated scf accuracy < 1.04008261 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 2.0 total cpu time spent up to now is 105.1 secs total energy = -630.36908297 Ry Harris-Foulkes estimate = -630.46735891 Ry estimated scf accuracy < 1.33630083 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 1.0 total cpu time spent up to now is 122.5 secs total energy = -630.33121897 Ry Harris-Foulkes estimate = -630.58588512 Ry estimated scf accuracy < 6.85622043 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 1.0 total cpu time spent up to now is 139.9 secs total energy = -630.37080132 Ry Harris-Foulkes estimate = -630.42050796 Ry estimated scf accuracy < 0.35978127 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 1.0 total cpu time spent up to now is 157.3 secs total energy = -630.36626974 Ry Harris-Foulkes estimate = -630.38150233 Ry estimated scf accuracy < 0.08465114 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-05, avg # of iterations = 2.7 total cpu time spent up to now is 176.6 secs total energy = -630.36107434 Ry Harris-Foulkes estimate = -630.36966271 Ry estimated scf accuracy < 0.04876944 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-05, avg # of iterations = 2.0 total cpu time spent up to now is 195.1 secs total energy = -630.36154614 Ry Harris-Foulkes estimate = -630.36378956 Ry estimated scf accuracy < 0.01552275 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 4.2 total cpu time spent up to now is 216.6 secs total energy = -630.36210508 Ry Harris-Foulkes estimate = -630.36264834 Ry estimated scf accuracy < 0.01678220 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 1.0 total cpu time spent up to now is 233.9 secs total energy = -630.36238100 Ry Harris-Foulkes estimate = -630.36258973 Ry estimated scf accuracy < 0.01402350 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 1.0 total cpu time spent up to now is 251.3 secs total energy = -630.36246055 Ry Harris-Foulkes estimate = -630.36247887 Ry estimated scf accuracy < 0.00033975 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-07, avg # of iterations = 2.7 total cpu time spent up to now is 270.6 secs total energy = -630.36246491 Ry Harris-Foulkes estimate = -630.36247172 Ry estimated scf accuracy < 0.00025197 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 1.0 total cpu time spent up to now is 288.6 secs total energy = -630.36246830 Ry Harris-Foulkes estimate = -630.36246886 Ry estimated scf accuracy < 0.00000496 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-09, avg # of iterations = 2.1 total cpu time spent up to now is 307.4 secs total energy = -630.36246862 Ry Harris-Foulkes estimate = -630.36246892 Ry estimated scf accuracy < 0.00000289 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 1.0 total cpu time spent up to now is 324.7 secs total energy = -630.36246877 Ry Harris-Foulkes estimate = -630.36246881 Ry estimated scf accuracy < 0.00000012 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 2.5 total cpu time spent up to now is 346.1 secs total energy = -630.36246878 Ry Harris-Foulkes estimate = -630.36246880 Ry estimated scf accuracy < 0.00000088 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 1.0 total cpu time spent up to now is 363.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7291 PWs) bands (ev): -24.8447 -24.8447 -24.8204 -24.8204 -20.2534 -20.2534 -19.9203 -19.9203 -19.8497 -19.8497 -19.6860 -19.6860 -19.0953 -19.0953 -19.0593 -19.0593 -18.9823 -18.9823 -18.9329 -18.9329 -8.5154 -8.5154 -8.4629 -8.4629 -8.2699 -8.2699 -8.2189 -8.2189 -8.2107 -8.2107 -8.1777 -8.1777 -3.7238 -3.7238 -2.5978 -2.5978 -2.5878 -2.5878 -2.3820 -2.3820 -2.3186 -2.3186 -2.1659 -2.1659 -2.1146 -2.1146 -1.7509 -1.7509 -1.2541 -1.2541 -1.2456 -1.2456 -1.0541 -1.0541 -0.7472 -0.7472 -0.6630 -0.6630 -0.5803 -0.5803 -0.5618 -0.5618 -0.3986 -0.3986 -0.3449 -0.3449 -0.3009 -0.3009 -0.1694 -0.1694 -0.0759 -0.0759 0.1277 0.1277 0.1732 0.1732 0.1788 0.1788 0.2937 0.2937 2.0733 2.0733 2.7130 2.7130 2.7374 2.7374 2.7990 2.7990 2.8596 2.8596 2.8925 2.8925 3.1842 3.1842 3.3818 3.3818 4.1238 4.1238 5.2644 5.2644 7.9074 7.9074 10.1731 10.1731 11.5055 11.5055 11.5128 11.5128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 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 0.2824 ( 7320 PWs) bands (ev): -24.8387 -24.8387 -24.8265 -24.8265 -20.1949 -20.1949 -20.0511 -20.0511 -19.7622 -19.7622 -19.7030 -19.7030 -19.0872 -19.0872 -19.0691 -19.0691 -18.9687 -18.9687 -18.9440 -18.9440 -8.5026 -8.5026 -8.4764 -8.4764 -8.2556 -8.2556 -8.2283 -8.2283 -8.2057 -8.2057 -8.1873 -8.1873 -3.4692 -3.4692 -2.9111 -2.9111 -2.5444 -2.5444 -2.4110 -2.4110 -2.3170 -2.3170 -2.2176 -2.2176 -1.9955 -1.9955 -1.7953 -1.7953 -1.2529 -1.2529 -1.1157 -1.1157 -1.0354 -1.0354 -0.8385 -0.8385 -0.7254 -0.7254 -0.6807 -0.6807 -0.6224 -0.6224 -0.5206 -0.5206 -0.3324 -0.3324 -0.2027 -0.2027 -0.0777 -0.0777 -0.0087 -0.0087 0.0574 0.0574 0.1754 0.1754 0.1760 0.1760 0.2042 0.2042 2.3007 2.3007 2.6682 2.6682 2.7346 2.7346 2.7527 2.7527 2.9050 2.9050 3.0413 3.0413 3.1450 3.1450 3.3292 3.3292 4.3713 4.3713 4.9630 4.9630 8.3512 8.3512 9.4311 9.4311 11.3171 11.3171 11.4853 11.4853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8685 0.8685 0.0032 0.0032 0.0000 0.0000 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 0.2896-0.0000 ( 7277 PWs) bands (ev): -24.8370 -24.8370 -24.8159 -24.8159 -20.2066 -20.2066 -19.8710 -19.8710 -19.8470 -19.8470 -19.6911 -19.6911 -19.0974 -19.0974 -19.0688 -19.0688 -18.9877 -18.9877 -18.9364 -18.9364 -8.5272 -8.5272 -8.4812 -8.4812 -8.2822 -8.2822 -8.2465 -8.2465 -8.2187 -8.2187 -8.2009 -8.2009 -3.7611 -3.7611 -2.9055 -2.9055 -2.6877 -2.6877 -2.5446 -2.5446 -2.3169 -2.3169 -2.1586 -2.1586 -2.1168 -2.1168 -1.8282 -1.8282 -1.7512 -1.7512 -1.5381 -1.5381 -1.0905 -1.0905 -0.6899 -0.6899 -0.6733 -0.6733 -0.6148 -0.6148 -0.5659 -0.5659 -0.5220 -0.5220 -0.3017 -0.3017 -0.1412 -0.1412 -0.0284 -0.0284 0.0123 0.0123 0.0675 0.0675 0.0819 0.0819 0.1482 0.1482 0.2723 0.2723 2.3082 2.3082 2.8016 2.8016 2.8170 2.8170 2.8677 2.8677 2.9356 2.9356 3.0176 3.0176 3.3816 3.3816 3.9598 3.9598 4.3360 4.3360 5.2710 5.2710 8.3992 8.3992 10.3178 10.3178 11.5404 11.5404 11.5726 11.5726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9741 0.9741 0.0000 0.0000 0.0000 0.0000 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 0.2896 0.2824 ( 7303 PWs) bands (ev): -24.8317 -24.8317 -24.8212 -24.8212 -20.1495 -20.1495 -20.0099 -20.0099 -19.7543 -19.7543 -19.7046 -19.7046 -19.0916 -19.0916 -19.0771 -19.0771 -18.9728 -18.9728 -18.9472 -18.9472 -8.5180 -8.5180 -8.4896 -8.4896 -8.2734 -8.2734 -8.2431 -8.2431 -8.2232 -8.2232 -8.2100 -8.2100 -3.5020 -3.5020 -2.9864 -2.9864 -2.7559 -2.7559 -2.7363 -2.7363 -2.2726 -2.2726 -2.1980 -2.1980 -1.9993 -1.9993 -1.8312 -1.8312 -1.5816 -1.5816 -1.5140 -1.5140 -1.3098 -1.3098 -1.0938 -1.0938 -0.7723 -0.7723 -0.7043 -0.7043 -0.4340 -0.4340 -0.3458 -0.3458 -0.1341 -0.1341 -0.0412 -0.0412 -0.0226 -0.0226 0.0031 0.0031 0.0566 0.0566 0.0826 0.0826 0.0914 0.0914 0.2064 0.2064 2.4669 2.4669 2.7655 2.7655 2.8248 2.8248 2.8431 2.8431 2.9214 2.9214 3.0563 3.0563 3.6006 3.6006 3.9003 3.9003 4.4765 4.4765 4.9734 4.9734 8.7886 8.7886 9.7314 9.7314 11.3401 11.3401 11.5357 11.5357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6873 0.6873 0.0000 0.0000 0.0000 0.0000 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 0.5793-0.0000 ( 7292 PWs) bands (ev): -24.8202 -24.8202 -24.8081 -24.8081 -20.1040 -20.1040 -19.8417 -19.8417 -19.7654 -19.7654 -19.7078 -19.7078 -19.1041 -19.1041 -19.0892 -19.0892 -18.9990 -18.9990 -18.9463 -18.9463 -8.5587 -8.5587 -8.5290 -8.5290 -8.3171 -8.3171 -8.2827 -8.2827 -8.2468 -8.2468 -8.2197 -8.2197 -3.9400 -3.9400 -3.4638 -3.4638 -3.2001 -3.2001 -2.4327 -2.4327 -2.2693 -2.2693 -2.2246 -2.2246 -2.1568 -2.1568 -2.1205 -2.1205 -1.9244 -1.9244 -1.8404 -1.8404 -1.3604 -1.3604 -0.9406 -0.9406 -0.9290 -0.9290 -0.8035 -0.8035 -0.5286 -0.5286 -0.4876 -0.4876 -0.3620 -0.3620 -0.1245 -0.1245 -0.0368 -0.0368 0.1343 0.1343 0.1620 0.1620 0.2251 0.2251 0.3359 0.3359 0.3445 0.3445 2.6998 2.6998 2.8416 2.8416 3.0009 3.0009 3.0293 3.0293 3.0566 3.0566 3.1502 3.1502 3.6230 3.6230 4.9205 4.9205 4.9475 4.9475 5.2960 5.2960 9.6035 9.6035 10.5526 10.5526 11.4336 11.4337 11.8366 11.8366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.9923 0.9409 0.9409 0.6817 0.6817 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 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 0.5793 0.2824 ( 7295 PWs) bands (ev): -24.8172 -24.8172 -24.8112 -24.8112 -20.0513 -20.0513 -19.9300 -19.9300 -19.7307 -19.7307 -19.7115 -19.7115 -19.1033 -19.1033 -19.0952 -19.0952 -18.9813 -18.9813 -18.9556 -18.9556 -8.5536 -8.5536 -8.5308 -8.5308 -8.3137 -8.3137 -8.2857 -8.2857 -8.2430 -8.2430 -8.2284 -8.2284 -3.7278 -3.7278 -3.4964 -3.4964 -3.1400 -3.1400 -2.7575 -2.7575 -2.2027 -2.2027 -2.1774 -2.1774 -2.0831 -2.0831 -2.0014 -2.0014 -1.9187 -1.9187 -1.8219 -1.8219 -1.5782 -1.5782 -1.5518 -1.5518 -0.8238 -0.8238 -0.7977 -0.7977 -0.4275 -0.4275 -0.2734 -0.2734 -0.1739 -0.1739 -0.0844 -0.0844 -0.0114 -0.0114 0.0514 0.0514 0.1053 0.1053 0.1754 0.1754 0.3338 0.3338 0.3416 0.3416 2.7885 2.7885 2.9073 2.9073 2.9834 2.9834 3.0093 3.0093 3.0454 3.0454 3.1004 3.1004 4.0342 4.0342 4.8082 4.8082 4.9548 4.9548 5.0250 5.0250 9.8616 9.8616 10.3980 10.3980 11.3905 11.3906 11.4711 11.4711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.9857 0.9857 0.8295 0.8295 0.0787 0.0787 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.8689 0.0000 ( 7302 PWs) bands (ev): -24.8080 -24.8080 -24.8080 -24.8080 -20.0453 -20.0453 -19.8391 -19.8391 -19.7220 -19.7220 -19.7081 -19.7081 -19.1099 -19.1099 -19.1003 -19.1003 -19.0049 -19.0049 -18.9530 -18.9530 -8.5728 -8.5728 -8.5646 -8.5646 -8.3230 -8.3230 -8.3143 -8.3143 -8.2416 -8.2416 -8.2342 -8.2342 -4.1098 -4.1098 -3.7251 -3.7251 -3.3351 -3.3351 -2.4413 -2.4413 -2.3549 -2.3549 -2.2199 -2.2199 -2.1634 -2.1634 -2.1152 -2.1152 -1.9687 -1.9687 -1.9402 -1.9402 -1.4431 -1.4431 -1.1287 -1.1287 -1.0499 -1.0499 -0.9003 -0.9003 -0.5096 -0.5096 -0.4433 -0.4433 -0.4105 -0.4105 -0.1765 -0.1765 -0.0456 -0.0456 0.1600 0.1600 0.2074 0.2074 0.2519 0.2519 0.4325 0.4325 0.4756 0.4756 2.8306 2.8306 2.8916 2.8916 3.0340 3.0340 3.1289 3.1289 3.1453 3.1453 3.2461 3.2461 3.6764 3.6764 5.2341 5.2341 5.2722 5.2722 5.4189 5.4189 10.4324 10.4324 10.7129 10.7129 11.6135 11.6135 11.6729 11.6731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9187 0.9187 0.0105 0.0105 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.8689 0.2824 ( 7302 PWs) bands (ev): -24.8080 -24.8080 -24.8080 -24.8080 -19.9967 -19.9967 -19.8939 -19.8939 -19.7186 -19.7186 -19.7116 -19.7116 -19.1111 -19.1111 -19.1055 -19.1055 -18.9856 -18.9856 -18.9607 -18.9607 -8.5685 -8.5685 -8.5644 -8.5644 -8.3212 -8.3212 -8.3165 -8.3165 -8.2427 -8.2427 -8.2386 -8.2386 -3.9413 -3.9413 -3.7617 -3.7617 -3.2092 -3.2092 -2.7187 -2.7187 -2.2601 -2.2601 -2.1838 -2.1838 -2.1689 -2.1689 -2.0159 -2.0159 -1.9574 -1.9574 -1.9329 -1.9329 -1.7615 -1.7615 -1.6245 -1.6245 -0.9005 -0.9005 -0.8363 -0.8363 -0.4881 -0.4881 -0.2596 -0.2596 -0.2185 -0.2185 -0.0445 -0.0445 -0.0088 -0.0088 0.0292 0.0292 0.1415 0.1415 0.1713 0.1713 0.4415 0.4415 0.4634 0.4634 2.9017 2.9017 2.9602 2.9602 3.0376 3.0376 3.0985 3.0985 3.1457 3.1457 3.1834 3.1834 4.1053 4.1053 4.9632 4.9632 5.2739 5.2739 5.2878 5.2878 10.5509 10.5509 10.7147 10.7148 11.5799 11.5799 11.7125 11.7125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.8964 0.8964 0.0900 0.0900 0.0031 0.0031 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2369-0.0000 ( 7277 PWs) bands (ev): -24.8370 -24.8370 -24.8159 -24.8159 -20.2066 -20.2066 -19.8710 -19.8710 -19.8470 -19.8470 -19.6911 -19.6911 -19.0974 -19.0974 -19.0688 -19.0688 -18.9877 -18.9877 -18.9364 -18.9364 -8.5272 -8.5272 -8.4812 -8.4812 -8.2822 -8.2822 -8.2465 -8.2465 -8.2187 -8.2187 -8.2009 -8.2009 -3.7611 -3.7611 -2.9055 -2.9055 -2.6877 -2.6877 -2.5446 -2.5446 -2.3169 -2.3169 -2.1586 -2.1586 -2.1168 -2.1168 -1.8282 -1.8282 -1.7512 -1.7512 -1.5381 -1.5381 -1.0905 -1.0905 -0.6899 -0.6899 -0.6733 -0.6733 -0.6148 -0.6148 -0.5659 -0.5659 -0.5220 -0.5220 -0.3017 -0.3017 -0.1412 -0.1412 -0.0284 -0.0284 0.0123 0.0123 0.0675 0.0675 0.0819 0.0819 0.1482 0.1482 0.2723 0.2723 2.3082 2.3082 2.8016 2.8016 2.8170 2.8170 2.8677 2.8677 2.9356 2.9356 3.0176 3.0176 3.3816 3.3816 3.9598 3.9598 4.3360 4.3360 5.2710 5.2710 8.3992 8.3992 10.3178 10.3178 11.5404 11.5404 11.5726 11.5726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9741 0.9741 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2369 0.2824 ( 7303 PWs) bands (ev): -24.8317 -24.8317 -24.8212 -24.8212 -20.1495 -20.1495 -20.0099 -20.0099 -19.7543 -19.7543 -19.7046 -19.7046 -19.0916 -19.0916 -19.0771 -19.0771 -18.9728 -18.9728 -18.9472 -18.9472 -8.5180 -8.5180 -8.4896 -8.4896 -8.2734 -8.2734 -8.2431 -8.2431 -8.2232 -8.2232 -8.2100 -8.2100 -3.5020 -3.5020 -2.9864 -2.9864 -2.7559 -2.7559 -2.7363 -2.7363 -2.2726 -2.2726 -2.1980 -2.1980 -1.9993 -1.9993 -1.8312 -1.8312 -1.5816 -1.5816 -1.5140 -1.5140 -1.3098 -1.3098 -1.0938 -1.0938 -0.7723 -0.7723 -0.7043 -0.7043 -0.4340 -0.4340 -0.3458 -0.3458 -0.1341 -0.1341 -0.0412 -0.0412 -0.0226 -0.0226 0.0031 0.0031 0.0566 0.0566 0.0826 0.0826 0.0915 0.0915 0.2064 0.2064 2.4669 2.4669 2.7655 2.7655 2.8248 2.8248 2.8431 2.8431 2.9214 2.9214 3.0563 3.0563 3.6006 3.6006 3.9003 3.9003 4.4765 4.4765 4.9734 4.9734 8.7886 8.7886 9.7314 9.7314 11.3401 11.3401 11.5357 11.5357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6874 0.6874 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.5265-0.0000 ( 7298 PWs) bands (ev): -24.8204 -24.8204 -24.8081 -24.8081 -20.1032 -20.1032 -19.8416 -19.8416 -19.7659 -19.7659 -19.7080 -19.7080 -19.1112 -19.1112 -19.0912 -19.0912 -18.9973 -18.9973 -18.9384 -18.9384 -8.5583 -8.5583 -8.5307 -8.5307 -8.3168 -8.3168 -8.2845 -8.2845 -8.2473 -8.2473 -8.2208 -8.2208 -3.9409 -3.9409 -3.4662 -3.4662 -3.1997 -3.1997 -2.4325 -2.4325 -2.2690 -2.2690 -2.2429 -2.2429 -2.1657 -2.1657 -2.1002 -2.1002 -1.9533 -1.9533 -1.8588 -1.8588 -1.3348 -1.3348 -0.9378 -0.9378 -0.9243 -0.9243 -0.7571 -0.7571 -0.5465 -0.5465 -0.5006 -0.5006 -0.2590 -0.2590 -0.1059 -0.1059 -0.0994 -0.0994 0.1330 0.1330 0.1785 0.1785 0.2343 0.2343 0.3140 0.3140 0.3210 0.3210 2.6997 2.6997 2.8379 2.8379 3.0071 3.0071 3.0349 3.0349 3.0436 3.0436 3.1492 3.1492 3.6238 3.6238 4.9135 4.9135 4.9317 4.9317 5.2887 5.2887 9.4907 9.4907 10.5708 10.5708 11.4362 11.4362 11.7877 11.7877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9879 0.9879 0.9133 0.9133 0.8475 0.8475 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.5265 0.2824 ( 7297 PWs) bands (ev): -24.8173 -24.8173 -24.8112 -24.8112 -20.0508 -20.0508 -19.9299 -19.9299 -19.7309 -19.7309 -19.7117 -19.7117 -19.1087 -19.1087 -19.0983 -19.0983 -18.9782 -18.9782 -18.9494 -18.9494 -8.5537 -8.5537 -8.5318 -8.5318 -8.3142 -8.3142 -8.2869 -8.2869 -8.2436 -8.2436 -8.2291 -8.2291 -3.7294 -3.7294 -3.4986 -3.4986 -3.1396 -3.1396 -2.7572 -2.7572 -2.2214 -2.2214 -2.1902 -2.1902 -2.0823 -2.0823 -1.9866 -1.9866 -1.9353 -1.9353 -1.8421 -1.8421 -1.5791 -1.5791 -1.5519 -1.5519 -0.7626 -0.7626 -0.7455 -0.7455 -0.4152 -0.4152 -0.2697 -0.2697 -0.1619 -0.1619 -0.0899 -0.0899 -0.0406 -0.0406 0.0639 0.0639 0.1106 0.1106 0.1897 0.1897 0.3095 0.3095 0.3110 0.3110 2.7885 2.7885 2.9062 2.9062 2.9837 2.9837 3.0123 3.0123 3.0431 3.0431 3.0974 3.0974 4.0338 4.0338 4.8079 4.8079 4.9398 4.9398 5.0106 5.0106 9.7674 9.7674 10.3649 10.3649 11.4054 11.4054 11.4540 11.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.9824 0.9824 0.8522 0.8522 0.0966 0.0966 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.8162-0.0000 ( 7285 PWs) bands (ev): -24.8081 -24.8081 -24.8080 -24.8080 -20.0453 -20.0453 -19.8391 -19.8391 -19.7220 -19.7220 -19.7081 -19.7081 -19.1098 -19.1098 -19.1003 -19.1003 -19.0049 -19.0049 -18.9529 -18.9529 -8.5718 -8.5718 -8.5655 -8.5655 -8.3216 -8.3216 -8.3157 -8.3157 -8.2399 -8.2399 -8.2359 -8.2359 -4.1097 -4.1097 -3.7251 -3.7251 -3.3351 -3.3351 -2.4412 -2.4412 -2.3555 -2.3555 -2.1843 -2.1843 -2.1562 -2.1562 -2.1143 -2.1143 -2.0226 -2.0226 -1.9511 -1.9511 -1.4350 -1.4350 -1.1293 -1.1293 -1.0414 -1.0414 -0.8860 -0.8860 -0.5121 -0.5121 -0.4286 -0.4286 -0.3629 -0.3629 -0.1863 -0.1863 -0.1399 -0.1399 0.1856 0.1856 0.2056 0.2056 0.2524 0.2524 0.4386 0.4386 0.4796 0.4796 2.8307 2.8307 2.8918 2.8918 3.0391 3.0391 3.1287 3.1287 3.1428 3.1428 3.2459 3.2459 3.6763 3.6763 5.2337 5.2337 5.2716 5.2716 5.4189 5.4189 10.4376 10.4376 10.7061 10.7061 11.4487 11.4487 11.9944 11.9946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8858 0.8858 0.0106 0.0106 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.8162 0.2824 ( 7302 PWs) bands (ev): -24.8081 -24.8081 -24.8080 -24.8080 -19.9967 -19.9967 -19.8939 -19.8939 -19.7186 -19.7186 -19.7116 -19.7116 -19.1111 -19.1111 -19.1055 -19.1055 -18.9856 -18.9856 -18.9607 -18.9607 -8.5680 -8.5680 -8.5649 -8.5649 -8.3207 -8.3207 -8.3171 -8.3171 -8.2419 -8.2419 -8.2392 -8.2392 -3.9413 -3.9413 -3.7617 -3.7617 -3.2091 -3.2091 -2.7186 -2.7186 -2.2602 -2.2602 -2.1669 -2.1669 -2.1608 -2.1608 -2.0178 -2.0178 -1.9828 -1.9828 -1.9480 -1.9480 -1.7585 -1.7585 -1.6238 -1.6238 -0.8858 -0.8858 -0.8062 -0.8062 -0.4893 -0.4893 -0.2897 -0.2897 -0.1970 -0.1970 -0.0855 -0.0855 -0.0169 -0.0169 0.0342 0.0342 0.1427 0.1427 0.1826 0.1826 0.4468 0.4468 0.4673 0.4673 2.9014 2.9014 2.9604 2.9604 3.0397 3.0397 3.0988 3.0988 3.1456 3.1456 3.1834 3.1834 4.1051 4.1051 4.9629 4.9629 5.2734 5.2734 5.2875 5.2875 10.5586 10.5586 10.7113 10.7113 11.5471 11.5471 11.7256 11.7257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.8813 0.8813 0.0878 0.0878 0.0031 0.0031 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.6320 0.0000 ( 7286 PWs) bands (ev): -24.8200 -24.8200 -24.8081 -24.8081 -20.1055 -20.1055 -19.8419 -19.8419 -19.7646 -19.7646 -19.7074 -19.7074 -19.0874 -19.0874 -19.0849 -19.0849 -19.0028 -19.0028 -18.9648 -18.9648 -8.5591 -8.5591 -8.5262 -8.5262 -8.3172 -8.3172 -8.2797 -8.2797 -8.2453 -8.2453 -8.2180 -8.2180 -3.9381 -3.9381 -3.4592 -3.4592 -3.2008 -3.2008 -2.4335 -2.4335 -2.2687 -2.2687 -2.1682 -2.1682 -2.1484 -2.1484 -2.1339 -2.1339 -1.8988 -1.8988 -1.8088 -1.8088 -1.4341 -1.4341 -0.9561 -0.9561 -0.9269 -0.9269 -0.8681 -0.8681 -0.4974 -0.4974 -0.4871 -0.4871 -0.3969 -0.3969 -0.1746 -0.1746 -0.0815 -0.0815 0.1353 0.1353 0.1746 0.1746 0.1921 0.1921 0.3797 0.3797 0.3928 0.3928 2.7001 2.7001 2.8493 2.8493 3.0036 3.0036 3.0333 3.0333 3.0574 3.0574 3.1511 3.1511 3.6214 3.6214 4.9333 4.9333 4.9774 4.9774 5.3109 5.3109 9.9015 9.9015 10.4752 10.4752 11.4020 11.4020 11.9720 11.9722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9906 0.9906 0.9224 0.9224 0.6687 0.6687 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.6320 0.2824 ( 7292 PWs) bands (ev): -24.8171 -24.8171 -24.8111 -24.8111 -20.0524 -20.0524 -19.9303 -19.9303 -19.7302 -19.7302 -19.7111 -19.7111 -19.0910 -19.0910 -19.0882 -19.0882 -18.9878 -18.9878 -18.9696 -18.9696 -8.5531 -8.5531 -8.5290 -8.5290 -8.3127 -8.3127 -8.2836 -8.2836 -8.2417 -8.2417 -8.2269 -8.2269 -3.7246 -3.7246 -3.4921 -3.4921 -3.1410 -3.1410 -2.7581 -2.7581 -2.1533 -2.1533 -2.1473 -2.1473 -2.0817 -2.0817 -2.0250 -2.0250 -1.9067 -1.9067 -1.7859 -1.7859 -1.5796 -1.5796 -1.5543 -1.5543 -0.9310 -0.9310 -0.8831 -0.8831 -0.4304 -0.4304 -0.2876 -0.2876 -0.1919 -0.1919 -0.0722 -0.0722 -0.0257 -0.0257 0.0209 0.0209 0.0978 0.0978 0.1826 0.1826 0.3816 0.3816 0.3898 0.3898 2.7885 2.7885 2.9090 2.9090 2.9833 2.9833 3.0124 3.0124 3.0487 3.0487 3.1033 3.1033 4.0345 4.0345 4.8087 4.8087 4.9835 4.9835 5.0529 5.0529 10.1032 10.1032 10.4448 10.4448 11.4174 11.4174 11.4643 11.4644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9823 0.9823 0.7927 0.7927 0.0646 0.0646 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3424 0.0000 ( 7285 PWs) bands (ev): -24.8367 -24.8367 -24.8159 -24.8159 -20.2086 -20.2086 -19.8692 -19.8692 -19.8472 -19.8472 -19.6907 -19.6907 -19.0792 -19.0792 -19.0630 -19.0630 -18.9928 -18.9928 -18.9577 -18.9577 -8.5248 -8.5248 -8.4793 -8.4793 -8.2802 -8.2802 -8.2427 -8.2427 -8.2172 -8.2172 -8.2000 -8.2000 -3.7597 -3.7597 -2.8984 -2.8984 -2.6889 -2.6889 -2.5482 -2.5482 -2.2428 -2.2428 -2.1633 -2.1633 -2.1214 -2.1214 -1.8412 -1.8412 -1.7462 -1.7462 -1.5160 -1.5160 -1.1104 -1.1104 -0.7561 -0.7561 -0.6427 -0.6427 -0.6141 -0.6141 -0.5260 -0.5260 -0.5122 -0.5122 -0.3958 -0.3958 -0.1582 -0.1582 -0.0878 -0.0878 -0.0110 -0.0110 0.0895 0.0895 0.1058 0.1058 0.1527 0.1527 0.2200 0.2200 2.3083 2.3083 2.8114 2.8114 2.8349 2.8349 2.8770 2.8770 2.9369 2.9369 3.0208 3.0208 3.3803 3.3803 3.9654 3.9654 4.3659 4.3659 5.2996 5.2996 8.7254 8.7254 10.3061 10.3061 11.1748 11.1748 11.6399 11.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9675 0.9675 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3424 0.2824 ( 7293 PWs) bands (ev): -24.8315 -24.8315 -24.8211 -24.8211 -20.1508 -20.1508 -20.0099 -20.0099 -19.7536 -19.7536 -19.7041 -19.7041 -19.0769 -19.0769 -19.0681 -19.0681 -18.9819 -18.9819 -18.9642 -18.9642 -8.5159 -8.5159 -8.4875 -8.4875 -8.2711 -8.2711 -8.2402 -8.2402 -8.2217 -8.2217 -8.2088 -8.2088 -3.4992 -3.4992 -2.9798 -2.9798 -2.7573 -2.7573 -2.7366 -2.7366 -2.2074 -2.2074 -2.1509 -2.1509 -2.0342 -2.0342 -1.8513 -1.8513 -1.5757 -1.5757 -1.4893 -1.4893 -1.2814 -1.2814 -1.0926 -1.0926 -0.8469 -0.8469 -0.7937 -0.7937 -0.4384 -0.4384 -0.3471 -0.3471 -0.1627 -0.1627 -0.0913 -0.0913 -0.0418 -0.0418 -0.0037 -0.0037 0.0665 0.0665 0.0971 0.0971 0.1101 0.1101 0.2044 0.2044 2.4670 2.4670 2.7687 2.7687 2.8346 2.8346 2.8532 2.8532 2.9296 2.9296 3.0578 3.0578 3.6008 3.6008 3.9044 3.9044 4.5082 4.5082 5.0035 5.0035 9.0773 9.0773 9.9038 9.9038 11.0982 11.0982 11.2768 11.2768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6630 0.6630 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0528-0.0000 ( 7292 PWs) bands (ev): -24.8445 -24.8445 -24.8203 -24.8203 -20.2546 -20.2546 -19.9190 -19.9190 -19.8499 -19.8499 -19.6857 -19.6857 -19.0857 -19.0857 -19.0558 -19.0558 -18.9854 -18.9854 -18.9446 -18.9446 -8.5132 -8.5132 -8.4621 -8.4621 -8.2673 -8.2673 -8.2176 -8.2176 -8.2094 -8.2094 -8.1777 -8.1777 -3.7232 -3.7232 -2.5975 -2.5975 -2.5903 -2.5903 -2.3329 -2.3329 -2.3217 -2.3217 -2.1491 -2.1491 -2.1400 -2.1400 -1.7686 -1.7686 -1.2711 -1.2711 -1.2451 -1.2451 -1.0333 -1.0333 -0.7131 -0.7131 -0.6483 -0.6483 -0.5554 -0.5554 -0.5513 -0.5513 -0.3983 -0.3983 -0.3330 -0.3330 -0.3004 -0.3004 -0.1988 -0.1988 -0.1629 -0.1629 0.1280 0.1280 0.1359 0.1359 0.1556 0.1556 0.2600 0.2600 2.0733 2.0733 2.7284 2.7284 2.7478 2.7478 2.8025 2.8025 2.8653 2.8653 2.8940 2.8940 3.1859 3.1859 3.3827 3.3827 4.1378 4.1378 5.2837 5.2837 8.0955 8.0955 10.2009 10.2009 11.2361 11.2361 11.5020 11.5020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 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 = 0.1667-0.0528 0.2824 ( 7315 PWs) bands (ev): -24.8385 -24.8385 -24.8264 -24.8264 -20.1957 -20.1957 -20.0510 -20.0510 -19.7618 -19.7618 -19.7027 -19.7027 -19.0790 -19.0790 -19.0638 -19.0638 -18.9741 -18.9741 -18.9536 -18.9536 -8.5007 -8.5007 -8.4753 -8.4753 -8.2535 -8.2535 -8.2267 -8.2267 -8.2049 -8.2049 -8.1870 -8.1870 -3.4678 -3.4678 -2.9096 -2.9096 -2.5444 -2.5444 -2.4129 -2.4129 -2.2753 -2.2753 -2.1861 -2.1861 -2.0207 -2.0207 -1.8126 -1.8126 -1.2688 -1.2688 -1.1161 -1.1161 -1.0354 -1.0354 -0.8284 -0.8284 -0.6963 -0.6963 -0.6626 -0.6626 -0.6207 -0.6207 -0.5207 -0.5207 -0.3320 -0.3320 -0.2390 -0.2390 -0.1313 -0.1313 -0.0252 -0.0252 0.0628 0.0628 0.1359 0.1359 0.1496 0.1496 0.2135 0.2135 2.3007 2.3007 2.6717 2.6717 2.7478 2.7478 2.7620 2.7620 2.9097 2.9097 3.0408 3.0408 3.1466 3.1466 3.3298 3.3298 4.3885 4.3885 4.9824 4.9824 8.5173 8.5173 9.5406 9.5406 11.1679 11.1679 11.2878 11.2878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8728 0.8728 0.0029 0.0029 0.0000 0.0000 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 = 0.3333 0.4738-0.0000 ( 7292 PWs) bands (ev): -24.8202 -24.8202 -24.8081 -24.8081 -20.1040 -20.1040 -19.8417 -19.8417 -19.7654 -19.7654 -19.7078 -19.7078 -19.1041 -19.1041 -19.0892 -19.0892 -18.9990 -18.9990 -18.9463 -18.9463 -8.5587 -8.5587 -8.5290 -8.5290 -8.3171 -8.3171 -8.2827 -8.2827 -8.2468 -8.2468 -8.2197 -8.2197 -3.9400 -3.9400 -3.4638 -3.4638 -3.2001 -3.2001 -2.4327 -2.4327 -2.2693 -2.2693 -2.2246 -2.2246 -2.1568 -2.1568 -2.1205 -2.1205 -1.9244 -1.9244 -1.8404 -1.8404 -1.3604 -1.3604 -0.9406 -0.9406 -0.9290 -0.9290 -0.8035 -0.8035 -0.5286 -0.5286 -0.4876 -0.4876 -0.3620 -0.3620 -0.1245 -0.1245 -0.0368 -0.0368 0.1343 0.1343 0.1620 0.1620 0.2251 0.2251 0.3359 0.3359 0.3445 0.3445 2.6998 2.6998 2.8416 2.8416 3.0009 3.0009 3.0293 3.0293 3.0566 3.0566 3.1502 3.1502 3.6230 3.6230 4.9205 4.9205 4.9475 4.9475 5.2960 5.2960 9.6035 9.6035 10.5526 10.5526 11.4336 11.4336 11.8366 11.8366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.9923 0.9409 0.9409 0.6817 0.6817 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4738 0.2824 ( 7295 PWs) bands (ev): -24.8172 -24.8172 -24.8112 -24.8112 -20.0513 -20.0513 -19.9300 -19.9300 -19.7307 -19.7307 -19.7115 -19.7115 -19.1033 -19.1033 -19.0952 -19.0952 -18.9813 -18.9813 -18.9556 -18.9556 -8.5536 -8.5536 -8.5308 -8.5308 -8.3137 -8.3137 -8.2857 -8.2857 -8.2430 -8.2430 -8.2284 -8.2284 -3.7278 -3.7278 -3.4964 -3.4964 -3.1400 -3.1400 -2.7575 -2.7575 -2.2027 -2.2027 -2.1774 -2.1774 -2.0831 -2.0831 -2.0014 -2.0014 -1.9188 -1.9188 -1.8219 -1.8219 -1.5782 -1.5782 -1.5518 -1.5518 -0.8238 -0.8238 -0.7977 -0.7977 -0.4275 -0.4275 -0.2734 -0.2734 -0.1740 -0.1740 -0.0844 -0.0844 -0.0114 -0.0114 0.0514 0.0514 0.1053 0.1053 0.1754 0.1754 0.3336 0.3336 0.3417 0.3417 2.7885 2.7885 2.9073 2.9073 2.9834 2.9834 3.0093 3.0093 3.0454 3.0454 3.1004 3.1004 4.0342 4.0342 4.8082 4.8082 4.9548 4.9548 5.0250 5.0250 9.8616 9.8616 10.3980 10.3980 11.3905 11.3905 11.4711 11.4711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.9857 0.9857 0.8295 0.8295 0.0787 0.0787 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.7634-0.0000 ( 7285 PWs) bands (ev): -24.8081 -24.8081 -24.8080 -24.8080 -20.0453 -20.0453 -19.8391 -19.8391 -19.7220 -19.7220 -19.7081 -19.7081 -19.1098 -19.1098 -19.1003 -19.1003 -19.0049 -19.0049 -18.9529 -18.9529 -8.5718 -8.5718 -8.5655 -8.5655 -8.3216 -8.3216 -8.3157 -8.3157 -8.2399 -8.2399 -8.2359 -8.2359 -4.1097 -4.1097 -3.7251 -3.7251 -3.3351 -3.3351 -2.4412 -2.4412 -2.3555 -2.3555 -2.1843 -2.1843 -2.1562 -2.1562 -2.1143 -2.1143 -2.0226 -2.0226 -1.9511 -1.9511 -1.4350 -1.4350 -1.1293 -1.1293 -1.0414 -1.0414 -0.8860 -0.8860 -0.5121 -0.5121 -0.4286 -0.4286 -0.3629 -0.3629 -0.1863 -0.1863 -0.1399 -0.1399 0.1856 0.1856 0.2056 0.2056 0.2524 0.2524 0.4386 0.4386 0.4796 0.4796 2.8307 2.8307 2.8918 2.8918 3.0391 3.0391 3.1287 3.1287 3.1428 3.1428 3.2459 3.2459 3.6763 3.6763 5.2337 5.2337 5.2716 5.2716 5.4189 5.4189 10.4376 10.4376 10.7061 10.7061 11.4487 11.4487 11.9944 11.9945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8858 0.8858 0.0106 0.0106 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.7634 0.2824 ( 7302 PWs) bands (ev): -24.8081 -24.8081 -24.8080 -24.8080 -19.9967 -19.9967 -19.8939 -19.8939 -19.7186 -19.7186 -19.7116 -19.7116 -19.1111 -19.1111 -19.1055 -19.1055 -18.9856 -18.9856 -18.9607 -18.9607 -8.5680 -8.5680 -8.5649 -8.5649 -8.3207 -8.3207 -8.3171 -8.3171 -8.2419 -8.2419 -8.2392 -8.2392 -3.9413 -3.9413 -3.7617 -3.7617 -3.2091 -3.2091 -2.7186 -2.7186 -2.2602 -2.2602 -2.1668 -2.1668 -2.1609 -2.1609 -2.0178 -2.0178 -1.9827 -1.9827 -1.9480 -1.9480 -1.7585 -1.7585 -1.6238 -1.6238 -0.8858 -0.8858 -0.8063 -0.8063 -0.4893 -0.4893 -0.2897 -0.2897 -0.1970 -0.1970 -0.0855 -0.0855 -0.0169 -0.0169 0.0342 0.0342 0.1427 0.1427 0.1826 0.1826 0.4468 0.4468 0.4673 0.4673 2.9014 2.9014 2.9604 2.9604 3.0397 3.0397 3.0988 3.0988 3.1456 3.1456 3.1834 3.1834 4.1051 4.1051 4.9629 4.9629 5.2734 5.2734 5.2875 5.2875 10.5586 10.5586 10.7113 10.7113 11.5471 11.5472 11.7257 11.7258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.8813 0.8813 0.0878 0.0878 0.0031 0.0031 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 1.0530-0.0000 ( 7274 PWs) bands (ev): -24.8199 -24.8199 -24.8081 -24.8081 -20.1062 -20.1062 -19.8420 -19.8420 -19.7642 -19.7642 -19.7072 -19.7072 -19.0826 -19.0826 -19.0768 -19.0768 -19.0048 -19.0048 -18.9763 -18.9763 -8.5590 -8.5590 -8.5250 -8.5250 -8.3170 -8.3170 -8.2785 -8.2785 -8.2443 -8.2443 -8.2173 -8.2173 -3.9371 -3.9371 -3.4570 -3.4570 -3.2011 -3.2011 -2.4341 -2.4341 -2.2674 -2.2674 -2.1633 -2.1633 -2.1193 -2.1193 -2.1171 -2.1171 -1.9091 -1.9091 -1.7969 -1.7969 -1.4799 -1.4799 -0.9735 -0.9735 -0.9188 -0.9188 -0.8830 -0.8830 -0.4958 -0.4958 -0.4862 -0.4862 -0.3572 -0.3572 -0.1969 -0.1969 -0.1546 -0.1546 0.1346 0.1346 0.1698 0.1698 0.1886 0.1886 0.4007 0.4007 0.4158 0.4158 2.7003 2.7003 2.8533 2.8533 3.0150 3.0150 3.0362 3.0362 3.0495 3.0495 3.1511 3.1511 3.6206 3.6206 4.9392 4.9392 4.9915 4.9915 5.3186 5.3186 10.2079 10.2079 10.3015 10.3015 11.3588 11.3588 12.0245 12.0246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9785 0.9785 0.9056 0.9056 0.7837 0.7837 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 1.0530 0.2824 ( 7269 PWs) bands (ev): -24.8170 -24.8170 -24.8111 -24.8111 -20.0529 -20.0529 -19.9304 -19.9304 -19.7299 -19.7299 -19.7109 -19.7109 -19.0849 -19.0849 -19.0830 -19.0830 -18.9912 -18.9912 -18.9781 -18.9781 -8.5529 -8.5529 -8.5282 -8.5282 -8.3121 -8.3121 -8.2825 -8.2825 -8.2409 -8.2409 -8.2262 -8.2262 -3.7230 -3.7230 -3.4900 -3.4900 -3.1414 -3.1414 -2.7584 -2.7584 -2.1308 -2.1308 -2.1205 -2.1205 -2.0751 -2.0751 -2.0363 -2.0363 -1.9130 -1.9130 -1.7715 -1.7715 -1.5848 -1.5848 -1.5576 -1.5576 -0.9726 -0.9726 -0.9162 -0.9162 -0.4278 -0.4278 -0.3055 -0.3055 -0.1903 -0.1903 -0.0876 -0.0876 -0.0294 -0.0294 0.0020 0.0020 0.0958 0.0958 0.1908 0.1908 0.4033 0.4033 0.4120 0.4120 2.7886 2.7886 2.9097 2.9097 2.9836 2.9836 3.0174 3.0174 3.0498 3.0498 3.1037 3.1037 4.0346 4.0346 4.8088 4.8088 4.9973 4.9973 5.0664 5.0664 10.3226 10.3226 10.3925 10.3925 11.4351 11.4351 11.4826 11.4826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.9745 0.9745 0.7796 0.7796 0.0631 0.0631 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3952 0.0000 ( 7301 PWs) bands (ev): -24.8364 -24.8364 -24.8158 -24.8158 -20.2105 -20.2105 -19.8674 -19.8674 -19.8475 -19.8475 -19.6902 -19.6902 -19.0563 -19.0563 -19.0498 -19.0498 -18.9989 -18.9989 -18.9902 -18.9902 -8.5224 -8.5224 -8.4775 -8.4775 -8.2781 -8.2781 -8.2390 -8.2390 -8.2158 -8.2158 -8.1990 -8.1990 -3.7584 -3.7584 -2.8924 -2.8924 -2.6901 -2.6901 -2.5520 -2.5520 -2.2277 -2.2277 -2.1218 -2.1218 -2.0801 -2.0801 -1.8627 -1.8627 -1.7419 -1.7419 -1.4926 -1.4926 -1.1663 -1.1663 -0.8276 -0.8276 -0.6311 -0.6311 -0.6061 -0.6061 -0.5227 -0.5227 -0.4672 -0.4672 -0.4483 -0.4483 -0.1479 -0.1479 -0.1188 -0.1188 -0.0331 -0.0331 0.0839 0.0839 0.0889 0.0889 0.1573 0.1573 0.1692 0.1692 2.3083 2.3083 2.8232 2.8232 2.8527 2.8527 2.8882 2.8882 2.9375 2.9375 3.0218 3.0218 3.3784 3.3784 3.9707 3.9707 4.3938 4.3938 5.3279 5.3279 9.2963 9.2963 9.9979 9.9979 10.8332 10.8332 11.7196 11.7197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9652 0.9652 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3952 0.2824 ( 7282 PWs) bands (ev): -24.8312 -24.8312 -24.8210 -24.8210 -20.1521 -20.1521 -20.0098 -20.0098 -19.7530 -19.7530 -19.7035 -19.7035 -19.0580 -19.0580 -19.0539 -19.0539 -18.9933 -18.9933 -18.9882 -18.9882 -8.5138 -8.5138 -8.4855 -8.4855 -8.2689 -8.2689 -8.2371 -8.2371 -8.2203 -8.2203 -8.2077 -8.2077 -3.4964 -3.4964 -2.9740 -2.9740 -2.7587 -2.7587 -2.7371 -2.7371 -2.1412 -2.1412 -2.0971 -2.0971 -2.0523 -2.0523 -1.8743 -1.8743 -1.5701 -1.5701 -1.4607 -1.4607 -1.2502 -1.2502 -1.0916 -1.0916 -0.9628 -0.9628 -0.8905 -0.8905 -0.4317 -0.4317 -0.3490 -0.3490 -0.1574 -0.1574 -0.1120 -0.1120 -0.0545 -0.0545 -0.0094 -0.0094 0.0598 0.0598 0.0901 0.0901 0.0995 0.0995 0.2103 0.2103 2.4671 2.4671 2.7714 2.7714 2.8439 2.8439 2.8662 2.8662 2.9386 2.9386 3.0577 3.0577 3.6009 3.6009 3.9081 3.9081 4.5382 4.5382 5.0330 5.0330 9.5760 9.5760 10.0356 10.0356 10.7083 10.7083 10.9813 10.9813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6641 0.6641 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1055 0.0000 ( 7298 PWs) bands (ev): -24.8441 -24.8441 -24.8203 -24.8203 -20.2572 -20.2572 -19.9164 -19.9164 -19.8503 -19.8503 -19.6851 -19.6851 -19.0589 -19.0589 -19.0477 -19.0477 -18.9926 -18.9926 -18.9758 -18.9758 -8.5088 -8.5088 -8.4605 -8.4605 -8.2623 -8.2623 -8.2147 -8.2147 -8.2069 -8.2069 -8.1777 -8.1777 -3.7220 -3.7220 -2.5992 -2.5992 -2.5930 -2.5930 -2.3279 -2.3279 -2.2556 -2.2556 -2.1701 -2.1701 -2.0829 -2.0829 -1.8174 -1.8174 -1.3091 -1.3091 -1.2439 -1.2439 -0.9982 -0.9982 -0.6328 -0.6328 -0.6162 -0.6162 -0.5477 -0.5477 -0.4858 -0.4858 -0.4029 -0.4029 -0.3741 -0.3741 -0.3027 -0.3027 -0.2598 -0.2598 -0.2505 -0.2505 0.0264 0.0264 0.1057 0.1057 0.1386 0.1386 0.1907 0.1907 2.0734 2.0734 2.7561 2.7561 2.7700 2.7700 2.8072 2.8072 2.8765 2.8765 2.8987 2.8987 3.1874 3.1874 3.3845 3.3845 4.1643 4.1643 5.3217 5.3217 8.6151 8.6151 10.0957 10.0957 10.6963 10.6963 11.4902 11.4903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 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 = 0.3333-0.1055 0.2824 ( 7295 PWs) bands (ev): -24.8382 -24.8382 -24.8263 -24.8263 -20.1974 -20.1974 -20.0507 -20.0507 -19.7610 -19.7610 -19.7020 -19.7020 -19.0574 -19.0574 -19.0505 -19.0505 -18.9876 -18.9876 -18.9783 -18.9783 -8.4970 -8.4970 -8.4729 -8.4729 -8.2492 -8.2492 -8.2235 -8.2235 -8.2031 -8.2031 -8.1866 -8.1866 -3.4650 -3.4650 -2.9075 -2.9075 -2.5444 -2.5444 -2.4164 -2.4164 -2.1848 -2.1848 -2.1156 -2.1156 -2.0590 -2.0590 -1.8516 -1.8516 -1.3088 -1.3088 -1.1295 -1.1295 -1.0354 -1.0354 -0.8119 -0.8119 -0.6373 -0.6373 -0.6214 -0.6214 -0.6098 -0.6098 -0.5213 -0.5213 -0.3749 -0.3749 -0.3110 -0.3110 -0.1935 -0.1935 -0.0291 -0.0291 0.0444 0.0444 0.0660 0.0660 0.0909 0.0909 0.2213 0.2213 2.3009 2.3009 2.6765 2.6765 2.7733 2.7733 2.7828 2.7828 2.9188 2.9188 3.0388 3.0388 3.1493 3.1493 3.3310 3.3310 4.4212 4.4212 5.0202 5.0202 8.9778 8.9778 9.8078 9.8078 10.6317 10.6317 10.9537 10.9537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8880 0.8880 0.0023 0.0023 0.0000 0.0000 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 = 0.3333 0.1841-0.0000 ( 7285 PWs) bands (ev): -24.8367 -24.8367 -24.8159 -24.8159 -20.2086 -20.2086 -19.8692 -19.8692 -19.8472 -19.8472 -19.6907 -19.6907 -19.0792 -19.0792 -19.0630 -19.0630 -18.9928 -18.9928 -18.9577 -18.9577 -8.5248 -8.5248 -8.4793 -8.4793 -8.2802 -8.2802 -8.2427 -8.2427 -8.2172 -8.2172 -8.2000 -8.2000 -3.7597 -3.7597 -2.8984 -2.8984 -2.6889 -2.6889 -2.5482 -2.5482 -2.2428 -2.2428 -2.1633 -2.1633 -2.1214 -2.1214 -1.8412 -1.8412 -1.7462 -1.7462 -1.5160 -1.5160 -1.1104 -1.1104 -0.7561 -0.7561 -0.6427 -0.6427 -0.6141 -0.6141 -0.5260 -0.5260 -0.5122 -0.5122 -0.3958 -0.3958 -0.1582 -0.1582 -0.0878 -0.0878 -0.0110 -0.0110 0.0895 0.0895 0.1058 0.1058 0.1527 0.1527 0.2200 0.2200 2.3083 2.3083 2.8114 2.8114 2.8349 2.8349 2.8770 2.8770 2.9369 2.9369 3.0208 3.0208 3.3803 3.3803 3.9654 3.9654 4.3659 4.3659 5.2996 5.2996 8.7254 8.7254 10.3061 10.3061 11.1748 11.1748 11.6399 11.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9675 0.9675 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1841 0.2824 ( 7293 PWs) bands (ev): -24.8315 -24.8315 -24.8211 -24.8211 -20.1508 -20.1508 -20.0099 -20.0099 -19.7536 -19.7536 -19.7041 -19.7041 -19.0769 -19.0769 -19.0681 -19.0681 -18.9819 -18.9819 -18.9642 -18.9642 -8.5159 -8.5159 -8.4875 -8.4875 -8.2711 -8.2711 -8.2402 -8.2402 -8.2217 -8.2217 -8.2088 -8.2088 -3.4992 -3.4992 -2.9798 -2.9798 -2.7573 -2.7573 -2.7366 -2.7366 -2.2074 -2.2074 -2.1509 -2.1509 -2.0342 -2.0342 -1.8513 -1.8513 -1.5757 -1.5757 -1.4893 -1.4893 -1.2814 -1.2814 -1.0926 -1.0926 -0.8469 -0.8469 -0.7937 -0.7937 -0.4384 -0.4384 -0.3471 -0.3471 -0.1627 -0.1627 -0.0913 -0.0913 -0.0418 -0.0418 -0.0037 -0.0037 0.0665 0.0665 0.0971 0.0971 0.1101 0.1101 0.2044 0.2044 2.4670 2.4670 2.7687 2.7687 2.8346 2.8346 2.8532 2.8532 2.9296 2.9296 3.0578 3.0578 3.6008 3.6008 3.9044 3.9044 4.5082 4.5082 5.0035 5.0035 9.0773 9.0773 9.9038 9.9038 11.0982 11.0982 11.2768 11.2768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6630 0.6630 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7106 0.0000 ( 7302 PWs) bands (ev): -24.8080 -24.8080 -24.8080 -24.8080 -20.0453 -20.0453 -19.8391 -19.8391 -19.7220 -19.7220 -19.7081 -19.7081 -19.1099 -19.1099 -19.1003 -19.1003 -19.0049 -19.0049 -18.9530 -18.9530 -8.5728 -8.5728 -8.5646 -8.5646 -8.3230 -8.3230 -8.3143 -8.3143 -8.2416 -8.2416 -8.2342 -8.2342 -4.1098 -4.1098 -3.7251 -3.7251 -3.3351 -3.3351 -2.4413 -2.4413 -2.3549 -2.3549 -2.2199 -2.2199 -2.1634 -2.1634 -2.1152 -2.1152 -1.9687 -1.9687 -1.9402 -1.9402 -1.4431 -1.4431 -1.1287 -1.1287 -1.0499 -1.0499 -0.9003 -0.9003 -0.5096 -0.5096 -0.4433 -0.4433 -0.4105 -0.4105 -0.1765 -0.1765 -0.0456 -0.0456 0.1600 0.1600 0.2074 0.2074 0.2519 0.2519 0.4325 0.4325 0.4756 0.4756 2.8306 2.8306 2.8916 2.8916 3.0340 3.0340 3.1289 3.1289 3.1453 3.1453 3.2461 3.2461 3.6764 3.6764 5.2341 5.2341 5.2722 5.2722 5.4189 5.4189 10.4324 10.4324 10.7129 10.7129 11.6135 11.6135 11.6729 11.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9187 0.9187 0.0105 0.0105 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7106 0.2824 ( 7302 PWs) bands (ev): -24.8080 -24.8080 -24.8080 -24.8080 -19.9967 -19.9967 -19.8939 -19.8939 -19.7186 -19.7186 -19.7116 -19.7116 -19.1111 -19.1111 -19.1055 -19.1055 -18.9856 -18.9856 -18.9607 -18.9607 -8.5685 -8.5685 -8.5644 -8.5644 -8.3212 -8.3212 -8.3165 -8.3165 -8.2427 -8.2427 -8.2386 -8.2386 -3.9413 -3.9413 -3.7617 -3.7617 -3.2092 -3.2092 -2.7187 -2.7187 -2.2601 -2.2601 -2.1838 -2.1838 -2.1689 -2.1689 -2.0159 -2.0159 -1.9574 -1.9574 -1.9329 -1.9329 -1.7615 -1.7615 -1.6245 -1.6245 -0.9005 -0.9005 -0.8363 -0.8363 -0.4881 -0.4881 -0.2596 -0.2596 -0.2185 -0.2185 -0.0445 -0.0445 -0.0088 -0.0088 0.0292 0.0292 0.1415 0.1415 0.1713 0.1713 0.4415 0.4415 0.4634 0.4634 2.9017 2.9017 2.9602 2.9602 3.0376 3.0376 3.0985 3.0985 3.1457 3.1457 3.1834 3.1834 4.1053 4.1053 4.9632 4.9632 5.2739 5.2739 5.2878 5.2878 10.5509 10.5510 10.7148 10.7148 11.5799 11.5799 11.7125 11.7125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.8964 0.8964 0.0900 0.0900 0.0031 0.0031 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4210 0.0000 ( 7286 PWs) bands (ev): -24.8200 -24.8200 -24.8081 -24.8081 -20.1055 -20.1055 -19.8419 -19.8419 -19.7646 -19.7646 -19.7074 -19.7074 -19.0874 -19.0874 -19.0849 -19.0849 -19.0028 -19.0028 -18.9648 -18.9648 -8.5591 -8.5591 -8.5262 -8.5262 -8.3172 -8.3172 -8.2797 -8.2797 -8.2453 -8.2453 -8.2180 -8.2180 -3.9381 -3.9381 -3.4592 -3.4592 -3.2008 -3.2008 -2.4335 -2.4335 -2.2687 -2.2687 -2.1682 -2.1682 -2.1484 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3.0124 3.0487 3.0487 3.1033 3.1033 4.0345 4.0345 4.8087 4.8087 4.9835 4.9835 5.0529 5.0529 10.1032 10.1032 10.4448 10.4448 11.4174 11.4174 11.4643 11.4643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9823 0.9823 0.7926 0.7926 0.0646 0.0646 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1314 0.0000 ( 7301 PWs) bands (ev): -24.8364 -24.8364 -24.8158 -24.8158 -20.2105 -20.2105 -19.8674 -19.8674 -19.8475 -19.8475 -19.6902 -19.6902 -19.0563 -19.0563 -19.0498 -19.0498 -18.9989 -18.9989 -18.9902 -18.9902 -8.5224 -8.5224 -8.4775 -8.4775 -8.2781 -8.2781 -8.2390 -8.2390 -8.2158 -8.2158 -8.1990 -8.1990 -3.7584 -3.7584 -2.8924 -2.8924 -2.6901 -2.6901 -2.5520 -2.5520 -2.2277 -2.2277 -2.1218 -2.1218 -2.0801 -2.0801 -1.8627 -1.8627 -1.7419 -1.7419 -1.4926 -1.4926 -1.1663 -1.1663 -0.8276 -0.8276 -0.6311 -0.6311 -0.6061 -0.6061 -0.5227 -0.5227 -0.4672 -0.4672 -0.4483 -0.4483 -0.1479 -0.1479 -0.1188 -0.1188 -0.0331 -0.0331 0.0839 0.0839 0.0889 0.0889 0.1573 0.1573 0.1692 0.1692 2.3083 2.3083 2.8232 2.8232 2.8527 2.8527 2.8882 2.8882 2.9375 2.9375 3.0218 3.0218 3.3784 3.3784 3.9707 3.9707 4.3938 4.3938 5.3279 5.3279 9.2963 9.2963 9.9979 9.9979 10.8332 10.8332 11.7199 11.7200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9652 0.9652 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1314 0.2824 ( 7282 PWs) bands (ev): -24.8312 -24.8312 -24.8210 -24.8210 -20.1521 -20.1521 -20.0098 -20.0098 -19.7530 -19.7530 -19.7035 -19.7035 -19.0579 -19.0579 -19.0540 -19.0540 -18.9932 -18.9932 -18.9883 -18.9883 -8.5138 -8.5138 -8.4855 -8.4855 -8.2689 -8.2689 -8.2371 -8.2371 -8.2203 -8.2203 -8.2077 -8.2077 -3.4964 -3.4964 -2.9740 -2.9740 -2.7587 -2.7587 -2.7371 -2.7371 -2.1412 -2.1412 -2.0971 -2.0971 -2.0523 -2.0523 -1.8743 -1.8743 -1.5701 -1.5701 -1.4607 -1.4607 -1.2502 -1.2502 -1.0916 -1.0916 -0.9628 -0.9628 -0.8905 -0.8905 -0.4317 -0.4317 -0.3490 -0.3490 -0.1574 -0.1574 -0.1120 -0.1120 -0.0545 -0.0545 -0.0093 -0.0093 0.0598 0.0598 0.0901 0.0901 0.0995 0.0995 0.2103 0.2103 2.4671 2.4671 2.7714 2.7714 2.8439 2.8439 2.8662 2.8662 2.9386 2.9386 3.0577 3.0577 3.6009 3.6009 3.9081 3.9081 4.5382 4.5382 5.0330 5.0330 9.5760 9.5760 10.0356 10.0356 10.7083 10.7083 10.9814 10.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6641 0.6641 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.5796 0.0000 ( 7306 PWs) bands (ev): -24.8439 -24.8439 -24.8203 -24.8203 -20.2584 -20.2584 -19.9151 -19.9151 -19.8505 -19.8505 -19.6848 -19.6848 -19.0428 -19.0428 -19.0284 -19.0284 -19.0084 -19.0084 -18.9972 -18.9972 -8.5066 -8.5066 -8.4597 -8.4597 -8.2598 -8.2598 -8.2132 -8.2132 -8.2057 -8.2057 -8.1778 -8.1778 -3.7214 -3.7214 -2.6013 -2.6013 -2.5929 -2.5929 -2.3309 -2.3309 -2.2696 -2.2696 -2.1040 -2.1040 -2.0510 -2.0510 -1.8582 -1.8582 -1.3309 -1.3309 -1.2433 -1.2433 -0.9834 -0.9834 -0.5985 -0.5985 -0.5827 -0.5827 -0.5526 -0.5526 -0.4533 -0.4533 -0.4439 -0.4439 -0.3949 -0.3949 -0.3167 -0.3167 -0.2835 -0.2835 -0.2381 -0.2381 -0.0340 -0.0340 0.0801 0.0801 0.1354 0.1354 0.1544 0.1544 2.0734 2.0734 2.7677 2.7677 2.7823 2.7823 2.8090 2.8090 2.8814 2.8814 2.9023 2.9023 3.1875 3.1875 3.3853 3.3853 4.1767 4.1767 5.3405 5.3405 9.2043 9.2043 9.5701 9.5701 10.5784 10.5784 11.4855 11.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 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 =-0.5000-1.5796 0.2824 ( 7264 PWs) bands (ev): -24.8380 -24.8380 -24.8262 -24.8262 -20.1982 -20.1982 -20.0505 -20.0505 -19.7606 -19.7606 -19.7017 -19.7017 -19.0427 -19.0427 -19.0358 -19.0358 -19.0013 -19.0013 -18.9955 -18.9955 -8.4952 -8.4952 -8.4718 -8.4718 -8.2470 -8.2470 -8.2218 -8.2218 -8.2023 -8.2023 -8.1863 -8.1863 -3.4636 -3.4636 -2.9067 -2.9067 -2.5443 -2.5443 -2.4182 -2.4182 -2.1507 -2.1507 -2.0750 -2.0750 -2.0518 -2.0518 -1.8774 -1.8774 -1.3347 -1.3347 -1.1453 -1.1453 -1.0352 -1.0352 -0.8059 -0.8059 -0.6266 -0.6266 -0.5929 -0.5929 -0.5840 -0.5840 -0.5213 -0.5213 -0.4191 -0.4191 -0.3443 -0.3443 -0.1980 -0.1980 -0.0264 -0.0264 -0.0044 -0.0044 0.0550 0.0550 0.0642 0.0642 0.2227 0.2227 2.3010 2.3010 2.6781 2.6781 2.7851 2.7851 2.7943 2.7943 2.9232 2.9232 3.0376 3.0376 3.1505 3.1505 3.3317 3.3317 4.4367 4.4367 5.0387 5.0387 9.4928 9.4928 9.7643 9.7643 10.3649 10.3650 10.6802 10.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8968 0.8968 0.0021 0.0021 0.0000 0.0000 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 = 0.0000-0.2896 0.2824 ( 7303 PWs) bands (ev): -24.8317 -24.8317 -24.8212 -24.8212 -20.1495 -20.1495 -20.0099 -20.0099 -19.7543 -19.7543 -19.7046 -19.7046 -19.0916 -19.0916 -19.0771 -19.0771 -18.9728 -18.9728 -18.9472 -18.9472 -8.5180 -8.5180 -8.4896 -8.4896 -8.2734 -8.2734 -8.2431 -8.2431 -8.2232 -8.2232 -8.2100 -8.2100 -3.5020 -3.5020 -2.9864 -2.9864 -2.7559 -2.7559 -2.7363 -2.7363 -2.2726 -2.2726 -2.1980 -2.1980 -1.9993 -1.9993 -1.8312 -1.8312 -1.5816 -1.5816 -1.5140 -1.5140 -1.3098 -1.3098 -1.0938 -1.0938 -0.7723 -0.7723 -0.7043 -0.7043 -0.4340 -0.4340 -0.3458 -0.3458 -0.1341 -0.1341 -0.0412 -0.0412 -0.0226 -0.0226 0.0031 0.0031 0.0566 0.0566 0.0826 0.0826 0.0915 0.0915 0.2064 0.2064 2.4669 2.4669 2.7655 2.7655 2.8248 2.8248 2.8431 2.8431 2.9214 2.9214 3.0563 3.0563 3.6006 3.6006 3.9003 3.9003 4.4765 4.4765 4.9734 4.9734 8.7886 8.7886 9.7314 9.7314 11.3401 11.3401 11.5357 11.5358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.1754 0.3336 0.3336 0.3417 0.3417 2.7885 2.7885 2.9073 2.9073 2.9834 2.9834 3.0093 3.0093 3.0454 3.0454 3.1004 3.1004 4.0342 4.0342 4.8082 4.8082 4.9548 4.9548 5.0250 5.0250 9.8616 9.8616 10.3980 10.3980 11.3905 11.3905 11.4711 11.4711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.9857 0.9857 0.8295 0.8295 0.0787 0.0787 0.0000 0.0000 0.0000 0.0000 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 =-0.1667-0.2369 0.2824 ( 7303 PWs) bands (ev): -24.8317 -24.8317 -24.8212 -24.8212 -20.1495 -20.1495 -20.0099 -20.0099 -19.7543 -19.7543 -19.7046 -19.7046 -19.0916 -19.0916 -19.0771 -19.0771 -18.9728 -18.9728 -18.9472 -18.9472 -8.5180 -8.5180 -8.4896 -8.4896 -8.2734 -8.2734 -8.2431 -8.2431 -8.2232 -8.2232 -8.2100 -8.2100 -3.5020 -3.5020 -2.9864 -2.9864 -2.7559 -2.7559 -2.7363 -2.7363 -2.2726 -2.2726 -2.1980 -2.1980 -1.9993 -1.9993 -1.8312 -1.8312 -1.5816 -1.5816 -1.5140 -1.5140 -1.3098 -1.3098 -1.0938 -1.0938 -0.7723 -0.7723 -0.7043 -0.7043 -0.4340 -0.4340 -0.3458 -0.3458 -0.1341 -0.1341 -0.0412 -0.0412 -0.0226 -0.0226 0.0031 0.0031 0.0566 0.0566 0.0826 0.0826 0.0914 0.0914 0.2064 0.2064 2.4669 2.4669 2.7655 2.7655 2.8248 2.8248 2.8431 2.8431 2.9214 2.9214 3.0563 3.0563 3.6006 3.6006 3.9003 3.9003 4.4765 4.4765 4.9734 4.9734 8.7886 8.7886 9.7314 9.7314 11.3401 11.3401 11.5357 11.5357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.9857 0.9857 0.8295 0.8295 0.0787 0.0787 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.7634 0.2824 ( 7302 PWs) bands (ev): -24.8081 -24.8081 -24.8080 -24.8080 -19.9967 -19.9967 -19.8939 -19.8939 -19.7186 -19.7186 -19.7116 -19.7116 -19.1111 -19.1111 -19.1055 -19.1055 -18.9856 -18.9856 -18.9607 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.8813 0.8813 0.0878 0.0878 0.0031 0.0031 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-1.0530 0.2824 ( 7269 PWs) bands (ev): -24.8170 -24.8170 -24.8111 -24.8111 -20.0529 -20.0529 -19.9304 -19.9304 -19.7299 -19.7299 -19.7109 -19.7109 -19.0849 -19.0849 -19.0830 -19.0830 -18.9912 -18.9912 -18.9781 -18.9781 -8.5529 -8.5529 -8.5282 -8.5282 -8.3121 -8.3121 -8.2825 -8.2825 -8.2409 -8.2409 -8.2262 -8.2262 -3.7230 -3.7230 -3.4900 -3.4900 -3.1414 -3.1414 -2.7584 -2.7584 -2.1308 -2.1308 -2.1205 -2.1205 -2.0751 -2.0751 -2.0363 -2.0363 -1.9130 -1.9130 -1.7715 -1.7715 -1.5848 -1.5848 -1.5576 -1.5576 -0.9726 -0.9726 -0.9162 -0.9162 -0.4278 -0.4278 -0.3055 -0.3055 -0.1903 -0.1903 -0.0876 -0.0876 -0.0294 -0.0294 0.0020 0.0020 0.0958 0.0958 0.1908 0.1908 0.4033 0.4033 0.4120 0.4120 2.7886 2.7886 2.9097 2.9097 2.9836 2.9836 3.0174 3.0174 3.0498 3.0498 3.1037 3.1037 4.0346 4.0346 4.8088 4.8088 4.9973 4.9973 5.0664 5.0664 10.3226 10.3226 10.3925 10.3925 11.4351 11.4351 11.4826 11.4826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.9745 0.9745 0.7796 0.7796 0.0631 0.0631 0.0000 0.0000 0.0000 0.0000 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 =-0.3333 0.3952 0.2824 ( 7282 PWs) bands (ev): -24.8312 -24.8312 -24.8210 -24.8210 -20.1521 -20.1521 -20.0098 -20.0098 -19.7530 -19.7530 -19.7035 -19.7035 -19.0579 -19.0579 -19.0540 -19.0540 -18.9932 -18.9932 -18.9883 -18.9883 -8.5138 -8.5138 -8.4855 -8.4855 -8.2689 -8.2689 -8.2371 -8.2371 -8.2203 -8.2203 -8.2077 -8.2077 -3.4964 -3.4964 -2.9740 -2.9740 -2.7587 -2.7587 -2.7371 -2.7371 -2.1412 -2.1412 -2.0971 -2.0971 -2.0523 -2.0523 -1.8743 -1.8743 -1.5701 -1.5701 -1.4607 -1.4607 -1.2502 -1.2502 -1.0916 -1.0916 -0.9628 -0.9628 -0.8905 -0.8905 -0.4317 -0.4317 -0.3490 -0.3490 -0.1574 -0.1574 -0.1120 -0.1120 -0.0545 -0.0545 -0.0093 -0.0093 0.0598 0.0598 0.0901 0.0901 0.0995 0.0995 0.2103 0.2103 2.4671 2.4671 2.7714 2.7714 2.8439 2.8439 2.8662 2.8662 2.9386 2.9386 3.0577 3.0577 3.6009 3.6009 3.9081 3.9081 4.5382 4.5382 5.0330 5.0330 9.5760 9.5760 10.0356 10.0356 10.7083 10.7083 10.9814 10.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6641 0.6641 0.0000 0.0000 0.0000 0.0000 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 =-0.3333 0.1055 0.2824 ( 7295 PWs) bands (ev): -24.8382 -24.8382 -24.8263 -24.8263 -20.1974 -20.1974 -20.0507 -20.0507 -19.7610 -19.7610 -19.7020 -19.7020 -19.0573 -19.0573 -19.0506 -19.0506 -18.9876 -18.9876 -18.9783 -18.9783 -8.4970 -8.4970 -8.4729 -8.4729 -8.2492 -8.2492 -8.2235 -8.2235 -8.2031 -8.2031 -8.1866 -8.1866 -3.4650 -3.4650 -2.9075 -2.9075 -2.5444 -2.5444 -2.4164 -2.4164 -2.1848 -2.1848 -2.1156 -2.1156 -2.0590 -2.0590 -1.8516 -1.8516 -1.3088 -1.3088 -1.1295 -1.1295 -1.0354 -1.0354 -0.8119 -0.8119 -0.6373 -0.6373 -0.6214 -0.6214 -0.6099 -0.6099 -0.5213 -0.5213 -0.3749 -0.3749 -0.3110 -0.3110 -0.1935 -0.1935 -0.0290 -0.0290 0.0444 0.0444 0.0659 0.0659 0.0909 0.0909 0.2213 0.2213 2.3009 2.3009 2.6765 2.6765 2.7733 2.7733 2.7828 2.7828 2.9188 2.9188 3.0388 3.0388 3.1493 3.1493 3.3310 3.3310 4.4212 4.4212 5.0202 5.0202 8.9778 8.9778 9.8078 9.8078 10.6316 10.6316 10.9537 10.9537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8880 0.8880 0.0023 0.0023 0.0000 0.0000 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 =-0.3333-0.1841 0.2824 ( 7293 PWs) bands (ev): -24.8315 -24.8315 -24.8211 -24.8211 -20.1508 -20.1508 -20.0099 -20.0099 -19.7536 -19.7536 -19.7041 -19.7041 -19.0769 -19.0769 -19.0681 -19.0681 -18.9818 -18.9818 -18.9642 -18.9642 -8.5159 -8.5159 -8.4875 -8.4875 -8.2711 -8.2711 -8.2402 -8.2402 -8.2217 -8.2217 -8.2088 -8.2088 -3.4992 -3.4992 -2.9798 -2.9798 -2.7573 -2.7573 -2.7366 -2.7366 -2.2074 -2.2074 -2.1509 -2.1509 -2.0342 -2.0342 -1.8513 -1.8513 -1.5757 -1.5757 -1.4893 -1.4893 -1.2814 -1.2814 -1.0926 -1.0926 -0.8469 -0.8469 -0.7937 -0.7937 -0.4384 -0.4384 -0.3471 -0.3471 -0.1627 -0.1627 -0.0914 -0.0914 -0.0418 -0.0418 -0.0037 -0.0037 0.0664 0.0664 0.0971 0.0971 0.1101 0.1101 0.2044 0.2044 2.4670 2.4670 2.7687 2.7687 2.8346 2.8346 2.8532 2.8532 2.9296 2.9296 3.0578 3.0578 3.6008 3.6008 3.9044 3.9044 4.5082 4.5082 5.0035 5.0035 9.0773 9.0773 9.9038 9.9038 11.0982 11.0982 11.2768 11.2768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6630 0.6630 0.0000 0.0000 0.0000 0.0000 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 = 0.5000 0.4210 0.2824 ( 7292 PWs) bands (ev): -24.8171 -24.8171 -24.8111 -24.8111 -20.0524 -20.0524 -19.9303 -19.9303 -19.7302 -19.7302 -19.7111 -19.7111 -19.0910 -19.0910 -19.0882 -19.0882 -18.9878 -18.9878 -18.9696 -18.9696 -8.5531 -8.5531 -8.5290 -8.5290 -8.3127 -8.3127 -8.2836 -8.2836 -8.2417 -8.2417 -8.2269 -8.2269 -3.7246 -3.7246 -3.4921 -3.4921 -3.1410 -3.1410 -2.7581 -2.7581 -2.1533 -2.1533 -2.1473 -2.1473 -2.0817 -2.0817 -2.0250 -2.0250 -1.9067 -1.9067 -1.7859 -1.7859 -1.5796 -1.5796 -1.5543 -1.5543 -0.9310 -0.9310 -0.8831 -0.8831 -0.4304 -0.4304 -0.2876 -0.2876 -0.1919 -0.1919 -0.0722 -0.0722 -0.0257 -0.0257 0.0209 0.0209 0.0978 0.0978 0.1826 0.1826 0.3816 0.3816 0.3898 0.3898 2.7885 2.7885 2.9090 2.9090 2.9833 2.9833 3.0124 3.0124 3.0487 3.0487 3.1033 3.1033 4.0345 4.0345 4.8087 4.8087 4.9835 4.9835 5.0529 5.0529 10.1032 10.1032 10.4448 10.4448 11.4174 11.4174 11.4643 11.4644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9823 0.9823 0.7927 0.7927 0.0646 0.0646 0.0000 0.0000 0.0000 0.0000 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 = 0.5000 0.1314 0.2824 ( 7282 PWs) bands (ev): -24.8312 -24.8312 -24.8210 -24.8210 -20.1521 -20.1521 -20.0098 -20.0098 -19.7530 -19.7530 -19.7035 -19.7035 -19.0580 -19.0580 -19.0539 -19.0539 -18.9933 -18.9933 -18.9882 -18.9882 -8.5138 -8.5138 -8.4855 -8.4855 -8.2689 -8.2689 -8.2371 -8.2371 -8.2203 -8.2203 -8.2077 -8.2077 -3.4964 -3.4964 -2.9740 -2.9740 -2.7587 -2.7587 -2.7371 -2.7371 -2.1412 -2.1412 -2.0971 -2.0971 -2.0523 -2.0523 -1.8743 -1.8743 -1.5701 -1.5701 -1.4607 -1.4607 -1.2502 -1.2502 -1.0916 -1.0916 -0.9628 -0.9628 -0.8905 -0.8905 -0.4317 -0.4317 -0.3490 -0.3490 -0.1574 -0.1574 -0.1120 -0.1120 -0.0545 -0.0545 -0.0094 -0.0094 0.0598 0.0598 0.0901 0.0901 0.0995 0.0995 0.2103 0.2103 2.4671 2.4671 2.7714 2.7714 2.8439 2.8439 2.8662 2.8662 2.9386 2.9386 3.0577 3.0577 3.6009 3.6009 3.9081 3.9081 4.5382 4.5382 5.0330 5.0330 9.5760 9.5760 10.0356 10.0356 10.7083 10.7083 10.9813 10.9813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6641 0.6641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.0670 ev ! total energy = -630.36246879 Ry Harris-Foulkes estimate = -630.36246879 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -317.08143698 Ry hartree contribution = 213.96956224 Ry xc contribution = -160.58828555 Ry ewald contribution = -366.66113216 Ry smearing contrib. (-TS) = -0.00117634 Ry convergence has been achieved in 18 iterations Writing output data file KFeF4.save init_run : 8.08s CPU 8.37s WALL ( 1 calls) electrons : 349.02s CPU 352.88s WALL ( 1 calls) Called by init_run: wfcinit : 7.64s CPU 7.77s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 288.97s CPU 292.22s WALL ( 18 calls) sum_band : 57.57s CPU 58.05s WALL ( 18 calls) v_of_rho : 0.18s CPU 0.17s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.16s CPU 0.16s WALL ( 19 calls) newd : 2.16s CPU 2.21s WALL ( 19 calls) mix_rho : 0.12s CPU 0.12s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.13s CPU 1.07s WALL ( 2072 calls) cegterg : 277.04s CPU 279.25s WALL ( 1008 calls) Called by sum_band: sum_band:bec : 5.98s CPU 6.01s WALL ( 1008 calls) addusdens : 1.79s CPU 1.80s WALL ( 18 calls) Called by *egterg: h_psi : 197.01s CPU 198.61s WALL ( 3145 calls) s_psi : 16.26s CPU 16.09s WALL ( 3145 calls) g_psi : 0.36s CPU 0.33s WALL ( 2081 calls) cdiaghg : 39.77s CPU 40.32s WALL ( 3089 calls) cegterg:over : 9.14s CPU 9.23s WALL ( 2081 calls) cegterg:upda : 6.52s CPU 6.68s WALL ( 2081 calls) cegterg:last : 3.72s CPU 3.76s WALL ( 1008 calls) cdiaghg:chol : 2.44s CPU 2.41s WALL ( 3089 calls) cdiaghg:inve : 1.55s CPU 1.67s WALL ( 3089 calls) cdiaghg:para : 3.07s CPU 3.01s WALL ( 6178 calls) Called by h_psi: h_psi:vloc : 166.97s CPU 168.38s WALL ( 3145 calls) h_psi:vnl : 29.34s CPU 29.48s WALL ( 3145 calls) add_vuspsi : 14.82s CPU 14.85s WALL ( 3145 calls) General routines calbec : 20.97s CPU 21.12s WALL ( 4153 calls) fft : 0.30s CPU 0.30s WALL ( 573 calls) ffts : 0.06s CPU 0.04s WALL ( 148 calls) fftw : 188.70s CPU 190.48s WALL ( 1182480 calls) interpolate : 0.14s CPU 0.13s WALL ( 148 calls) Parallel routines fft_scatter : 52.91s CPU 53.37s WALL ( 1183201 calls) PWSCF : 6m 6.40s CPU 6m15.21s WALL This run was terminated on: 17:55:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=