Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 12:58:34 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 10 2017 998 156 Max 60 38 11 2020 1018 160 Sum 2141 1337 391 72661 36363 5723 bravais-lattice index = 14 lattice parameter (alat) = 9.2255 a.u. unit-cell volume = 761.8253 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 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)= 9.225548 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.133951 celldm(5)= -0.133951 celldm(6)= -0.133951 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.133951 0.990988 0.000000 ) a(3) = ( -0.133951 -0.153275 0.979063 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.135169 0.157977 ) b(2) = ( 0.000000 1.009094 0.157977 ) b(3) = ( 0.000000 0.000000 1.021385 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 1.00) F 7.00 18.99840 F( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2042770), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4085540), wk = 0.0160000 k( 4) = ( 0.0000000 0.2018188 0.0315954), wk = 0.0160000 k( 5) = ( 0.0000000 0.2018188 0.2358724), wk = 0.0160000 k( 6) = ( 0.0000000 0.2018188 0.4401494), wk = 0.0160000 k( 7) = ( 0.0000000 0.2018188 -0.3769587), wk = 0.0160000 k( 8) = ( 0.0000000 0.2018188 -0.1726816), wk = 0.0160000 k( 9) = ( 0.0000000 0.4036376 0.0631907), wk = 0.0160000 k( 10) = ( 0.0000000 0.4036376 0.2674677), wk = 0.0160000 k( 11) = ( 0.0000000 0.4036376 0.4717447), wk = 0.0160000 k( 12) = ( 0.0000000 0.4036376 -0.3453633), wk = 0.0160000 k( 13) = ( 0.0000000 0.4036376 -0.1410863), wk = 0.0160000 k( 14) = ( 0.2000000 0.0270338 0.0315954), wk = 0.0160000 k( 15) = ( 0.2000000 0.0270338 0.2358724), wk = 0.0160000 k( 16) = ( 0.2000000 0.0270338 0.4401494), wk = 0.0160000 k( 17) = ( 0.2000000 0.0270338 -0.3769587), wk = 0.0160000 k( 18) = ( 0.2000000 0.0270338 -0.1726816), wk = 0.0160000 k( 19) = ( 0.2000000 0.2288526 0.0631907), wk = 0.0160000 k( 20) = ( 0.2000000 0.2288526 0.2674677), wk = 0.0160000 k( 21) = ( 0.2000000 0.2288526 0.4717447), wk = 0.0160000 k( 22) = ( 0.2000000 0.2288526 -0.3453633), wk = 0.0160000 k( 23) = ( 0.2000000 0.2288526 -0.1410863), wk = 0.0160000 k( 24) = ( 0.2000000 0.4306714 0.0947861), wk = 0.0160000 k( 25) = ( 0.2000000 0.4306714 0.2990631), wk = 0.0160000 k( 26) = ( 0.2000000 0.4306714 0.5033401), wk = 0.0160000 k( 27) = ( 0.2000000 0.4306714 -0.3137679), wk = 0.0160000 k( 28) = ( 0.2000000 0.4306714 -0.1094909), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3766038 -0.0315954), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3766038 0.1726816), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3766038 0.3769587), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3766038 -0.4401494), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3766038 -0.2358724), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1747850 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1747850 0.2042770), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1747850 0.4085540), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1747850 -0.4085540), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1747850 -0.2042770), wk = 0.0160000 k( 39) = ( 0.4000000 0.0540677 0.0631907), wk = 0.0160000 k( 40) = ( 0.4000000 0.0540677 0.2674677), wk = 0.0160000 k( 41) = ( 0.4000000 0.0540677 0.4717447), wk = 0.0160000 k( 42) = ( 0.4000000 0.0540677 -0.3453633), wk = 0.0160000 k( 43) = ( 0.4000000 0.0540677 -0.1410863), wk = 0.0160000 k( 44) = ( 0.4000000 0.2558865 0.0947861), wk = 0.0160000 k( 45) = ( 0.4000000 0.2558865 0.2990631), wk = 0.0160000 k( 46) = ( 0.4000000 0.2558865 0.5033401), wk = 0.0160000 k( 47) = ( 0.4000000 0.2558865 -0.3137679), wk = 0.0160000 k( 48) = ( 0.4000000 0.2558865 -0.1094909), wk = 0.0160000 k( 49) = ( 0.4000000 0.4577053 0.1263814), wk = 0.0160000 k( 50) = ( 0.4000000 0.4577053 0.3306584), wk = 0.0160000 k( 51) = ( 0.4000000 0.4577053 0.5349354), wk = 0.0160000 k( 52) = ( 0.4000000 0.4577053 -0.2821726), wk = 0.0160000 k( 53) = ( 0.4000000 0.4577053 -0.0778956), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3495699 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3495699 0.2042770), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3495699 0.4085540), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3495699 -0.4085540), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3495699 -0.2042770), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1477511 0.0315954), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1477511 0.2358724), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1477511 0.4401494), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1477511 -0.3769587), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1477511 -0.1726816), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 72661 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 36363 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 266, 68) NL pseudopotentials 0.27 Mb ( 133, 132) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2018) G-vector shells 0.01 Mb ( 1638) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.10 Mb ( 266, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.27 Mb ( 132, 2, 68) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.98094, renormalised to 56.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 47.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 15.8 secs total energy = -371.38365218 Ry Harris-Foulkes estimate = -372.22676464 Ry estimated scf accuracy < 1.11044711 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 2.7 total cpu time spent up to now is 26.3 secs total energy = -371.65196909 Ry Harris-Foulkes estimate = -372.21504266 Ry estimated scf accuracy < 1.14843283 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 2.0 total cpu time spent up to now is 35.1 secs total energy = -371.89159068 Ry Harris-Foulkes estimate = -371.89270778 Ry estimated scf accuracy < 0.00485891 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-06, avg # of iterations = 9.4 total cpu time spent up to now is 54.7 secs total energy = -371.89318392 Ry Harris-Foulkes estimate = -371.89318766 Ry estimated scf accuracy < 0.00005437 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-08, avg # of iterations = 2.4 total cpu time spent up to now is 63.7 secs total energy = -371.89319302 Ry Harris-Foulkes estimate = -371.89319086 Ry estimated scf accuracy < 0.00000559 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-09, avg # of iterations = 2.0 total cpu time spent up to now is 72.7 secs total energy = -371.89319349 Ry Harris-Foulkes estimate = -371.89319390 Ry estimated scf accuracy < 0.00000079 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 2.0 total cpu time spent up to now is 82.0 secs total energy = -371.89319367 Ry Harris-Foulkes estimate = -371.89319383 Ry estimated scf accuracy < 0.00000037 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-10, avg # of iterations = 2.0 total cpu time spent up to now is 90.6 secs total energy = -371.89319375 Ry Harris-Foulkes estimate = -371.89319375 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 100.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4583 PWs) bands (ev): -24.8327 -24.8327 -21.7592 -21.7592 -20.4741 -20.4741 -20.3366 -20.3366 -20.3281 -20.3281 -19.8580 -19.8580 -19.8580 -19.8580 -8.5170 -8.5170 -8.5072 -8.5072 -8.2574 -8.2574 -8.2527 -8.2527 -4.0405 -4.0405 -3.9401 -3.9401 -3.9015 -3.9015 -2.2572 -2.2572 -2.2477 -2.2477 -1.9025 -1.9025 -1.7256 -1.7256 -1.6952 -1.6952 -1.0384 -1.0384 -0.9314 -0.9314 -0.9158 -0.9158 -0.7049 -0.7049 -0.2881 -0.2881 -0.2626 -0.2626 -0.2616 -0.2616 -0.2225 -0.2225 0.3564 0.3564 4.3158 4.3158 10.2796 10.2796 10.5110 10.5110 10.7587 10.7587 11.7515 11.7515 12.6826 12.6834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2043 ( 4568 PWs) bands (ev): -24.8302 -24.8302 -21.7416 -21.7416 -20.4959 -20.4959 -20.3507 -20.3507 -20.3229 -20.3229 -19.8670 -19.8670 -19.8471 -19.8471 -8.6499 -8.6499 -8.4392 -8.4392 -8.2595 -8.2595 -8.1185 -8.1185 -4.1344 -4.1344 -4.0240 -4.0240 -3.9602 -3.9602 -2.1684 -2.1684 -2.1186 -2.1186 -1.8946 -1.8946 -1.7693 -1.7693 -1.6496 -1.6496 -0.9763 -0.9763 -0.8918 -0.8918 -0.8392 -0.8392 -0.8270 -0.8270 -0.4624 -0.4624 -0.2683 -0.2683 -0.2257 -0.2257 -0.1658 -0.1658 0.2906 0.2906 4.5487 4.5487 10.0260 10.0260 10.4445 10.4445 10.9052 10.9052 11.6700 11.6700 12.8153 12.8162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4086 ( 4550 PWs) bands (ev): -24.8262 -24.8262 -21.7113 -21.7113 -20.5427 -20.5427 -20.3665 -20.3665 -20.3083 -20.3083 -19.8823 -19.8823 -19.8327 -19.8327 -8.7263 -8.7263 -8.4344 -8.4344 -8.2639 -8.2639 -7.9262 -7.9262 -4.2986 -4.2986 -4.1510 -4.1510 -4.0205 -4.0205 -2.2143 -2.2143 -1.9331 -1.9331 -1.7816 -1.7816 -1.6196 -1.6196 -1.5294 -1.5294 -1.1255 -1.1255 -1.0146 -1.0146 -0.8572 -0.8572 -0.6906 -0.6906 -0.6112 -0.6112 -0.2460 -0.2460 -0.2061 -0.2061 -0.0873 -0.0873 0.1447 0.1447 4.9220 4.9220 9.7159 9.7159 10.1948 10.1948 11.0522 11.0522 11.9966 11.9966 12.8436 12.8436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2018 0.0316 ( 4568 PWs) bands (ev): -24.8302 -24.8302 -21.7416 -21.7416 -20.4959 -20.4959 -20.3507 -20.3507 -20.3229 -20.3229 -19.8670 -19.8670 -19.8471 -19.8471 -8.6499 -8.6499 -8.4392 -8.4392 -8.2595 -8.2595 -8.1185 -8.1185 -4.1344 -4.1344 -4.0240 -4.0240 -3.9602 -3.9602 -2.1684 -2.1684 -2.1186 -2.1186 -1.8946 -1.8946 -1.7693 -1.7693 -1.6496 -1.6496 -0.9763 -0.9763 -0.8918 -0.8918 -0.8392 -0.8392 -0.8270 -0.8270 -0.4624 -0.4624 -0.2683 -0.2683 -0.2257 -0.2257 -0.1658 -0.1658 0.2906 0.2906 4.5487 4.5487 10.0260 10.0260 10.4445 10.4445 10.9052 10.9052 11.6700 11.6700 12.8150 12.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2018 0.2359 ( 4554 PWs) bands (ev): -24.8277 -24.8277 -21.7219 -21.7219 -20.5130 -20.5130 -20.3652 -20.3652 -20.3328 -20.3328 -19.8570 -19.8570 -19.8473 -19.8473 -8.6083 -8.6083 -8.4237 -8.4237 -8.2636 -8.2636 -8.1182 -8.1182 -4.2489 -4.2489 -4.0718 -4.0718 -4.0021 -4.0021 -2.0632 -2.0632 -2.0456 -2.0456 -1.8684 -1.8684 -1.7053 -1.7053 -1.6688 -1.6688 -0.9997 -0.9997 -0.8972 -0.8972 -0.8806 -0.8806 -0.7977 -0.7977 -0.4983 -0.4983 -0.3488 -0.3488 -0.2031 -0.2031 -0.1164 -0.1164 0.2574 0.2574 4.7766 4.7766 9.9065 9.9065 10.3264 10.3264 10.7828 10.7828 11.9913 11.9913 12.9088 12.9093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2018 0.4401 ( 4546 PWs) bands (ev): -24.8243 -24.8243 -21.6898 -21.6898 -20.5501 -20.5501 -20.3841 -20.3841 -20.3111 -20.3111 -19.8849 -19.8849 -19.8358 -19.8358 -8.6416 -8.6416 -8.4248 -8.4248 -8.2689 -8.2689 -8.0049 -8.0049 -4.3009 -4.3009 -4.1337 -4.1337 -4.0521 -4.0521 -2.1540 -2.1540 -1.9854 -1.9854 -1.7369 -1.7369 -1.6775 -1.6775 -1.5940 -1.5940 -1.0939 -1.0939 -0.9104 -0.9104 -0.8368 -0.8368 -0.7018 -0.7018 -0.5718 -0.5718 -0.3765 -0.3765 -0.1845 -0.1845 -0.0582 -0.0582 0.1226 0.1226 5.0051 5.0051 9.8411 9.8411 10.1885 10.1885 10.9596 10.9596 12.1709 12.1709 12.8817 12.8817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2018-0.3770 ( 4542 PWs) bands (ev): -24.8248 -24.8248 -21.6911 -21.6911 -20.5484 -20.5484 -20.3797 -20.3797 -20.2958 -20.2958 -19.9051 -19.9051 -19.8356 -19.8356 -8.6913 -8.6913 -8.4320 -8.4320 -8.2654 -8.2654 -7.9618 -7.9618 -4.2737 -4.2737 -4.1112 -4.1112 -3.9994 -3.9994 -2.1893 -2.1893 -2.0755 -2.0755 -1.7898 -1.7898 -1.6568 -1.6568 -1.5829 -1.5829 -1.0588 -1.0588 -0.8757 -0.8757 -0.8433 -0.8433 -0.7325 -0.7325 -0.4927 -0.4927 -0.3844 -0.3844 -0.1875 -0.1875 -0.0467 -0.0467 0.0666 0.0666 4.9236 4.9236 9.8081 9.8081 10.4682 10.4682 11.0676 11.0676 11.8995 11.8995 12.6058 12.6058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2018-0.1727 ( 4556 PWs) bands (ev): -24.8285 -24.8285 -21.7237 -21.7237 -20.5115 -20.5115 -20.3575 -20.3575 -20.3100 -20.3100 -19.8890 -19.8890 -19.8452 -19.8452 -8.7049 -8.7049 -8.4350 -8.4350 -8.2589 -8.2589 -8.0303 -8.0303 -4.1708 -4.1708 -4.0638 -4.0638 -3.9206 -3.9206 -2.1742 -2.1742 -2.0022 -2.0022 -1.9514 -1.9514 -1.8903 -1.8903 -1.6483 -1.6483 -0.8918 -0.8918 -0.8727 -0.8727 -0.7649 -0.7649 -0.6842 -0.6842 -0.6258 -0.6258 -0.3585 -0.3585 -0.2149 -0.2149 -0.1032 -0.1032 0.2026 0.2026 4.6434 4.6434 9.9137 9.9137 10.6267 10.6267 11.2535 11.2535 11.3813 11.3813 12.5591 12.5591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4036 0.0632 ( 4550 PWs) bands (ev): -24.8262 -24.8262 -21.7113 -21.7113 -20.5427 -20.5427 -20.3665 -20.3665 -20.3083 -20.3083 -19.8823 -19.8823 -19.8327 -19.8327 -8.7263 -8.7263 -8.4344 -8.4344 -8.2639 -8.2639 -7.9262 -7.9262 -4.2986 -4.2986 -4.1510 -4.1510 -4.0205 -4.0205 -2.2143 -2.2143 -1.9331 -1.9331 -1.7816 -1.7816 -1.6196 -1.6196 -1.5294 -1.5294 -1.1255 -1.1255 -1.0146 -1.0146 -0.8572 -0.8572 -0.6906 -0.6906 -0.6112 -0.6112 -0.2460 -0.2460 -0.2061 -0.2061 -0.0873 -0.0873 0.1447 0.1447 4.9220 4.9220 9.7159 9.7159 10.1948 10.1948 11.0522 11.0522 11.9966 11.9966 12.8436 12.8436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4036 0.2675 ( 4546 PWs) bands (ev): -24.8243 -24.8243 -21.6898 -21.6898 -20.5501 -20.5501 -20.3841 -20.3841 -20.3111 -20.3111 -19.8849 -19.8849 -19.8358 -19.8358 -8.6416 -8.6416 -8.4248 -8.4248 -8.2689 -8.2689 -8.0049 -8.0049 -4.3009 -4.3009 -4.1337 -4.1337 -4.0521 -4.0521 -2.1540 -2.1540 -1.9854 -1.9854 -1.7369 -1.7369 -1.6775 -1.6775 -1.5940 -1.5940 -1.0939 -1.0939 -0.9104 -0.9104 -0.8368 -0.8368 -0.7018 -0.7018 -0.5718 -0.5718 -0.3765 -0.3765 -0.1845 -0.1845 -0.0582 -0.0582 0.1226 0.1226 5.0051 5.0051 9.8411 9.8411 10.1885 10.1885 10.9596 10.9596 12.1709 12.1709 12.8817 12.8817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4036 0.4717 ( 4544 PWs) bands (ev): -24.8219 -24.8219 -21.6540 -21.6540 -20.5695 -20.5695 -20.4139 -20.4139 -20.2821 -20.2821 -19.9230 -19.9230 -19.8328 -19.8328 -8.5500 -8.5500 -8.3654 -8.3654 -8.2731 -8.2731 -8.1446 -8.1446 -4.2841 -4.2841 -4.1356 -4.1356 -3.9819 -3.9819 -2.2127 -2.2127 -2.1631 -2.1631 -1.6706 -1.6706 -1.6388 -1.6388 -1.5507 -1.5507 -1.0279 -1.0279 -1.0030 -1.0030 -0.7575 -0.7575 -0.7045 -0.7045 -0.4777 -0.4777 -0.3990 -0.3990 -0.2175 -0.2175 -0.0202 -0.0202 0.0032 0.0032 5.0614 5.0614 9.9706 9.9706 10.4954 10.4954 11.0085 11.0085 12.1045 12.1046 12.6483 12.6484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4036-0.3454 ( 4544 PWs) bands (ev): -24.8222 -24.8222 -21.6549 -21.6549 -20.5688 -20.5688 -20.4106 -20.4106 -20.2703 -20.2703 -19.9387 -19.9387 -19.8320 -19.8320 -8.5774 -8.5774 -8.4004 -8.4004 -8.2702 -8.2702 -8.0915 -8.0915 -4.2830 -4.2830 -4.1536 -4.1536 -3.8885 -3.8885 -2.2599 -2.2599 -2.2044 -2.2044 -1.7510 -1.7510 -1.6019 -1.6019 -1.4354 -1.4354 -1.1829 -1.1829 -0.9476 -0.9476 -0.7246 -0.7246 -0.7049 -0.7049 -0.4754 -0.4754 -0.3228 -0.3228 -0.2223 -0.2223 -0.0718 -0.0718 -0.0059 -0.0059 5.0164 5.0164 9.8932 9.8932 10.7532 10.7532 11.1550 11.1550 12.0111 12.0112 12.2050 12.2051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4036-0.1411 ( 4542 PWs) bands (ev): -24.8248 -24.8248 -21.6911 -21.6911 -20.5484 -20.5484 -20.3797 -20.3797 -20.2958 -20.2958 -19.9051 -19.9051 -19.8356 -19.8356 -8.6913 -8.6913 -8.4320 -8.4320 -8.2654 -8.2654 -7.9618 -7.9618 -4.2737 -4.2737 -4.1112 -4.1112 -3.9994 -3.9994 -2.1893 -2.1893 -2.0755 -2.0755 -1.7898 -1.7898 -1.6568 -1.6568 -1.5829 -1.5829 -1.0588 -1.0588 -0.8757 -0.8757 -0.8433 -0.8433 -0.7325 -0.7325 -0.4927 -0.4927 -0.3844 -0.3844 -0.1875 -0.1875 -0.0467 -0.0467 0.0666 0.0666 4.9236 4.9236 9.8081 9.8081 10.4682 10.4682 11.0676 11.0676 11.8995 11.8995 12.6058 12.6058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0270 0.0316 ( 4568 PWs) bands (ev): -24.8302 -24.8302 -21.7416 -21.7416 -20.4959 -20.4959 -20.3507 -20.3507 -20.3229 -20.3229 -19.8670 -19.8670 -19.8471 -19.8471 -8.6499 -8.6499 -8.4392 -8.4392 -8.2595 -8.2595 -8.1185 -8.1185 -4.1344 -4.1344 -4.0240 -4.0240 -3.9602 -3.9602 -2.1684 -2.1684 -2.1186 -2.1186 -1.8946 -1.8946 -1.7693 -1.7693 -1.6496 -1.6496 -0.9763 -0.9763 -0.8918 -0.8918 -0.8392 -0.8392 -0.8270 -0.8270 -0.4624 -0.4624 -0.2683 -0.2683 -0.2257 -0.2257 -0.1658 -0.1658 0.2906 0.2906 4.5487 4.5487 10.0260 10.0260 10.4445 10.4445 10.9052 10.9052 11.6700 11.6700 12.8154 12.8162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0270 0.2359 ( 4554 PWs) bands (ev): -24.8277 -24.8277 -21.7219 -21.7219 -20.5130 -20.5130 -20.3652 -20.3652 -20.3328 -20.3328 -19.8570 -19.8570 -19.8473 -19.8473 -8.6083 -8.6083 -8.4237 -8.4237 -8.2636 -8.2636 -8.1182 -8.1182 -4.2489 -4.2489 -4.0718 -4.0718 -4.0021 -4.0021 -2.0632 -2.0632 -2.0456 -2.0456 -1.8684 -1.8684 -1.7053 -1.7053 -1.6688 -1.6688 -0.9997 -0.9997 -0.8972 -0.8972 -0.8806 -0.8806 -0.7977 -0.7977 -0.4983 -0.4983 -0.3488 -0.3488 -0.2031 -0.2031 -0.1164 -0.1164 0.2574 0.2574 4.7766 4.7766 9.9065 9.9065 10.3264 10.3264 10.7828 10.7828 11.9913 11.9913 12.9015 12.9016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0270 0.4401 ( 4546 PWs) bands (ev): -24.8243 -24.8243 -21.6898 -21.6898 -20.5501 -20.5501 -20.3841 -20.3841 -20.3111 -20.3111 -19.8849 -19.8849 -19.8358 -19.8358 -8.6416 -8.6416 -8.4248 -8.4248 -8.2689 -8.2689 -8.0049 -8.0049 -4.3009 -4.3009 -4.1337 -4.1337 -4.0521 -4.0521 -2.1540 -2.1540 -1.9854 -1.9854 -1.7369 -1.7369 -1.6775 -1.6775 -1.5940 -1.5940 -1.0939 -1.0939 -0.9104 -0.9104 -0.8368 -0.8368 -0.7018 -0.7018 -0.5718 -0.5718 -0.3765 -0.3765 -0.1845 -0.1845 -0.0582 -0.0582 0.1226 0.1226 5.0051 5.0051 9.8411 9.8411 10.1885 10.1885 10.9596 10.9596 12.1709 12.1709 12.8817 12.8817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0270-0.3770 ( 4542 PWs) bands (ev): -24.8248 -24.8248 -21.6911 -21.6911 -20.5484 -20.5484 -20.3797 -20.3797 -20.2958 -20.2958 -19.9052 -19.9052 -19.8356 -19.8356 -8.6913 -8.6913 -8.4320 -8.4320 -8.2654 -8.2654 -7.9618 -7.9618 -4.2737 -4.2737 -4.1112 -4.1112 -3.9994 -3.9994 -2.1893 -2.1893 -2.0755 -2.0755 -1.7898 -1.7898 -1.6568 -1.6568 -1.5829 -1.5829 -1.0588 -1.0588 -0.8757 -0.8757 -0.8433 -0.8433 -0.7325 -0.7325 -0.4927 -0.4927 -0.3844 -0.3844 -0.1875 -0.1875 -0.0467 -0.0467 0.0666 0.0666 4.9236 4.9236 9.8081 9.8081 10.4682 10.4682 11.0676 11.0676 11.8995 11.8995 12.6058 12.6058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0270-0.1727 ( 4556 PWs) bands (ev): -24.8285 -24.8285 -21.7237 -21.7237 -20.5115 -20.5115 -20.3575 -20.3575 -20.3100 -20.3100 -19.8890 -19.8890 -19.8452 -19.8452 -8.7049 -8.7049 -8.4350 -8.4350 -8.2589 -8.2589 -8.0303 -8.0303 -4.1708 -4.1708 -4.0638 -4.0638 -3.9206 -3.9206 -2.1742 -2.1742 -2.0022 -2.0022 -1.9514 -1.9514 -1.8903 -1.8903 -1.6483 -1.6483 -0.8918 -0.8918 -0.8727 -0.8727 -0.7649 -0.7649 -0.6842 -0.6842 -0.6258 -0.6258 -0.3585 -0.3585 -0.2149 -0.2149 -0.1032 -0.1032 0.2026 0.2026 4.6434 4.6434 9.9137 9.9137 10.6267 10.6267 11.2535 11.2535 11.3813 11.3813 12.5591 12.5591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2289 0.0632 ( 4554 PWs) bands (ev): -24.8277 -24.8277 -21.7219 -21.7219 -20.5130 -20.5130 -20.3652 -20.3652 -20.3328 -20.3328 -19.8570 -19.8570 -19.8473 -19.8473 -8.6083 -8.6083 -8.4237 -8.4237 -8.2636 -8.2636 -8.1182 -8.1182 -4.2489 -4.2489 -4.0718 -4.0718 -4.0021 -4.0021 -2.0632 -2.0632 -2.0456 -2.0456 -1.8684 -1.8684 -1.7053 -1.7053 -1.6688 -1.6688 -0.9997 -0.9997 -0.8972 -0.8972 -0.8806 -0.8806 -0.7977 -0.7977 -0.4983 -0.4983 -0.3488 -0.3488 -0.2031 -0.2031 -0.1164 -0.1164 0.2574 0.2574 4.7766 4.7766 9.9065 9.9065 10.3264 10.3264 10.7828 10.7828 11.9913 11.9913 12.9101 12.9117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2289 0.2675 ( 4573 PWs) bands (ev): -24.8255 -24.8255 -21.6965 -21.6965 -20.5318 -20.5318 -20.3690 -20.3690 -20.3606 -20.3606 -19.8461 -19.8461 -19.8461 -19.8461 -8.5381 -8.5381 -8.3475 -8.3475 -8.2529 -8.2529 -8.2066 -8.2066 -4.3064 -4.3064 -4.1544 -4.1544 -4.1077 -4.1077 -1.9893 -1.9893 -1.9834 -1.9834 -1.9336 -1.9336 -1.5876 -1.5876 -1.5813 -1.5813 -1.0703 -1.0703 -0.8638 -0.8638 -0.8541 -0.8541 -0.8288 -0.8288 -0.5255 -0.5255 -0.4955 -0.4955 -0.1154 -0.1154 -0.0855 -0.0855 0.2618 0.2618 5.0085 5.0085 9.9780 9.9780 10.1996 10.1996 10.3947 10.3947 12.5034 12.5034 12.9000 12.9021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2289 0.4717 ( 4553 PWs) bands (ev): -24.8228 -24.8228 -21.6633 -21.6633 -20.5630 -20.5630 -20.3901 -20.3901 -20.3257 -20.3257 -19.8889 -19.8889 -19.8382 -19.8382 -8.5685 -8.5685 -8.3837 -8.3837 -8.2645 -8.2645 -8.0758 -8.0758 -4.3636 -4.3636 -4.1483 -4.1483 -4.0968 -4.0968 -2.1001 -2.1001 -2.0919 -2.0919 -1.7179 -1.7179 -1.5855 -1.5855 -1.5460 -1.5460 -1.0682 -1.0682 -0.8736 -0.8736 -0.8568 -0.8568 -0.6803 -0.6803 -0.6095 -0.6095 -0.5376 -0.5376 -0.0931 -0.0931 -0.0549 -0.0549 0.1525 0.1525 5.1332 5.1332 9.8900 9.8900 10.2494 10.2494 10.6948 10.6948 12.3733 12.3733 12.6654 12.6654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2289-0.3454 ( 4553 PWs) bands (ev): -24.8234 -24.8234 -21.6703 -21.6703 -20.5556 -20.5556 -20.3815 -20.3815 -20.2971 -20.2971 -19.9211 -19.9211 -19.8427 -19.8427 -8.6505 -8.6505 -8.4196 -8.4196 -8.2593 -8.2593 -8.0040 -8.0040 -4.2863 -4.2863 -4.1190 -4.1190 -3.9774 -3.9774 -2.1399 -2.1399 -2.1333 -2.1333 -1.8114 -1.8114 -1.6556 -1.6556 -1.5676 -1.5676 -1.0239 -1.0239 -0.8812 -0.8812 -0.8478 -0.8478 -0.6822 -0.6822 -0.5431 -0.5431 -0.4471 -0.4471 -0.0968 -0.0968 -0.0719 -0.0719 0.0455 0.0455 4.9714 4.9714 9.9035 9.9035 10.5763 10.5763 10.9884 10.9884 11.9779 11.9779 12.4961 12.4961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2289-0.1411 ( 4558 PWs) bands (ev): -24.8264 -24.8264 -21.7067 -21.7067 -20.5243 -20.5243 -20.3474 -20.3474 -20.3248 -20.3248 -19.8911 -19.8911 -19.8542 -19.8542 -8.6843 -8.6843 -8.4306 -8.4306 -8.2593 -8.2593 -8.0328 -8.0328 -4.2522 -4.2522 -4.0394 -4.0394 -3.9041 -3.9041 -2.0813 -2.0813 -2.0180 -2.0180 -1.9360 -1.9360 -1.8826 -1.8826 -1.6859 -1.6859 -0.9218 -0.9218 -0.8453 -0.8453 -0.7837 -0.7837 -0.6051 -0.6051 -0.5919 -0.5919 -0.5101 -0.5101 -0.1528 -0.1528 -0.1056 -0.1056 0.1470 0.1470 4.7560 4.7560 9.8595 9.8595 10.6326 10.6326 11.2836 11.2836 11.5479 11.5479 12.6254 12.6255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4307 0.0948 ( 4546 PWs) bands (ev): -24.8243 -24.8243 -21.6898 -21.6898 -20.5501 -20.5501 -20.3841 -20.3841 -20.3111 -20.3111 -19.8849 -19.8849 -19.8358 -19.8358 -8.6416 -8.6416 -8.4248 -8.4248 -8.2689 -8.2689 -8.0049 -8.0049 -4.3009 -4.3009 -4.1337 -4.1337 -4.0521 -4.0521 -2.1540 -2.1540 -1.9854 -1.9854 -1.7369 -1.7369 -1.6775 -1.6775 -1.5940 -1.5940 -1.0939 -1.0939 -0.9104 -0.9104 -0.8368 -0.8368 -0.7018 -0.7018 -0.5718 -0.5718 -0.3765 -0.3765 -0.1845 -0.1845 -0.0582 -0.0582 0.1226 0.1226 5.0051 5.0051 9.8411 9.8411 10.1885 10.1885 10.9596 10.9596 12.1709 12.1709 12.8817 12.8817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4307 0.2991 ( 4553 PWs) bands (ev): -24.8228 -24.8228 -21.6633 -21.6633 -20.5630 -20.5630 -20.3901 -20.3901 -20.3257 -20.3257 -19.8889 -19.8889 -19.8382 -19.8382 -8.5685 -8.5685 -8.3837 -8.3837 -8.2645 -8.2645 -8.0758 -8.0758 -4.3636 -4.3636 -4.1483 -4.1483 -4.0968 -4.0968 -2.1001 -2.1001 -2.0919 -2.0919 -1.7179 -1.7179 -1.5855 -1.5855 -1.5460 -1.5460 -1.0682 -1.0682 -0.8736 -0.8736 -0.8568 -0.8568 -0.6803 -0.6803 -0.6095 -0.6095 -0.5376 -0.5376 -0.0931 -0.0931 -0.0549 -0.0549 0.1525 0.1525 5.1332 5.1332 9.8900 9.8900 10.2494 10.2494 10.6948 10.6948 12.3733 12.3733 12.6654 12.6654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4307 0.5033 ( 4544 PWs) bands (ev): -24.8205 -24.8205 -21.6328 -21.6328 -20.5789 -20.5789 -20.3928 -20.3928 -20.3024 -20.3024 -19.9251 -19.9251 -19.8566 -19.8566 -8.5314 -8.5314 -8.3132 -8.3132 -8.2628 -8.2628 -8.1870 -8.1870 -4.3698 -4.3698 -4.1180 -4.1180 -3.9859 -3.9859 -2.1979 -2.1979 -2.0771 -2.0771 -1.7089 -1.7089 -1.6448 -1.6448 -1.4717 -1.4717 -1.0778 -1.0778 -1.0031 -1.0031 -0.7519 -0.7519 -0.6835 -0.6835 -0.6465 -0.6465 -0.4738 -0.4738 -0.1060 -0.1060 -0.0143 -0.0143 0.0745 0.0745 5.1251 5.1251 10.0623 10.0623 10.5140 10.5140 10.7724 10.7724 12.2974 12.2974 12.6915 12.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4307-0.3138 ( 4540 PWs) bands (ev): -24.8206 -24.8206 -21.6423 -21.6423 -20.5696 -20.5696 -20.3804 -20.3804 -20.2848 -20.2848 -19.9443 -19.9443 -19.8658 -19.8658 -8.5728 -8.5728 -8.3914 -8.3914 -8.2651 -8.2651 -8.1143 -8.1143 -4.2991 -4.2991 -4.0741 -4.0741 -3.8802 -3.8802 -2.1893 -2.1893 -2.1287 -2.1287 -1.7909 -1.7909 -1.7182 -1.7182 -1.4575 -1.4575 -1.1603 -1.1603 -0.9464 -0.9464 -0.7273 -0.7273 -0.6869 -0.6869 -0.6426 -0.6426 -0.3055 -0.3055 -0.1367 -0.1367 -0.0661 -0.0661 -0.0093 -0.0093 4.9892 4.9892 10.0935 10.0935 10.7339 10.7339 11.0364 11.0364 12.2092 12.2092 12.3798 12.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4307-0.1095 ( 4546 PWs) bands (ev): -24.8230 -24.8230 -21.6776 -21.6776 -20.5519 -20.5519 -20.3568 -20.3568 -20.3150 -20.3150 -19.8984 -19.8984 -19.8675 -19.8675 -8.6457 -8.6457 -8.4297 -8.4297 -8.2716 -8.2716 -8.0246 -8.0246 -4.2586 -4.2586 -4.0594 -4.0594 -3.9545 -3.9545 -2.0799 -2.0799 -2.0327 -2.0327 -1.8769 -1.8769 -1.7479 -1.7479 -1.6639 -1.6639 -1.0666 -1.0666 -0.8216 -0.8216 -0.7851 -0.7851 -0.7347 -0.7347 -0.5245 -0.5245 -0.4101 -0.4101 -0.1644 -0.1644 -0.0427 -0.0427 0.0113 0.0113 4.9159 4.9159 9.9819 9.9819 10.4505 10.4505 11.1306 11.1306 12.0945 12.0945 12.6966 12.6966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3766-0.0316 ( 4542 PWs) bands (ev): -24.8248 -24.8248 -21.6911 -21.6911 -20.5484 -20.5484 -20.3797 -20.3797 -20.2958 -20.2958 -19.9052 -19.9052 -19.8356 -19.8356 -8.6913 -8.6913 -8.4320 -8.4320 -8.2654 -8.2654 -7.9618 -7.9618 -4.2737 -4.2737 -4.1112 -4.1112 -3.9994 -3.9994 -2.1893 -2.1893 -2.0755 -2.0755 -1.7898 -1.7898 -1.6568 -1.6568 -1.5829 -1.5829 -1.0588 -1.0588 -0.8757 -0.8757 -0.8433 -0.8433 -0.7325 -0.7325 -0.4927 -0.4927 -0.3844 -0.3844 -0.1875 -0.1875 -0.0467 -0.0467 0.0666 0.0666 4.9236 4.9236 9.8081 9.8081 10.4682 10.4682 11.0676 11.0676 11.8995 11.8995 12.6058 12.6058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3766 0.1727 ( 4553 PWs) bands (ev): -24.8234 -24.8234 -21.6703 -21.6703 -20.5556 -20.5556 -20.3815 -20.3815 -20.2971 -20.2971 -19.9211 -19.9211 -19.8427 -19.8427 -8.6505 -8.6505 -8.4196 -8.4196 -8.2593 -8.2593 -8.0040 -8.0040 -4.2863 -4.2863 -4.1190 -4.1190 -3.9774 -3.9774 -2.1399 -2.1399 -2.1333 -2.1333 -1.8114 -1.8114 -1.6556 -1.6556 -1.5676 -1.5676 -1.0239 -1.0239 -0.8812 -0.8812 -0.8478 -0.8478 -0.6822 -0.6822 -0.5431 -0.5431 -0.4471 -0.4471 -0.0968 -0.0968 -0.0719 -0.0719 0.0455 0.0455 4.9714 4.9714 9.9035 9.9035 10.5763 10.5763 10.9884 10.9884 11.9779 11.9779 12.4961 12.4961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3766 0.3770 ( 4540 PWs) bands (ev): -24.8206 -24.8206 -21.6423 -21.6423 -20.5696 -20.5696 -20.3804 -20.3804 -20.2848 -20.2848 -19.9443 -19.9443 -19.8658 -19.8658 -8.5728 -8.5728 -8.3914 -8.3914 -8.2651 -8.2651 -8.1143 -8.1143 -4.2991 -4.2991 -4.0741 -4.0741 -3.8802 -3.8802 -2.1893 -2.1893 -2.1287 -2.1287 -1.7909 -1.7909 -1.7182 -1.7182 -1.4575 -1.4575 -1.1603 -1.1603 -0.9464 -0.9464 -0.7273 -0.7273 -0.6869 -0.6869 -0.6426 -0.6426 -0.3055 -0.3055 -0.1367 -0.1367 -0.0661 -0.0661 -0.0093 -0.0093 4.9892 4.9892 10.0935 10.0935 10.7339 10.7339 11.0364 11.0364 12.2092 12.2092 12.3798 12.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3766-0.4401 ( 4540 PWs) bands (ev): -24.8204 -24.8204 -21.6471 -21.6471 -20.5649 -20.5649 -20.3702 -20.3702 -20.2943 -20.2943 -19.9271 -19.9271 -19.8829 -19.8829 -8.5737 -8.5737 -8.3939 -8.3939 -8.2642 -8.2642 -8.1353 -8.1353 -4.2583 -4.2583 -3.9999 -3.9999 -3.9342 -3.9342 -2.1308 -2.1308 -2.0965 -2.0965 -1.8285 -1.8285 -1.7018 -1.7018 -1.6547 -1.6547 -1.0088 -1.0088 -0.9705 -0.9705 -0.7326 -0.7326 -0.6957 -0.6957 -0.6587 -0.6587 -0.2465 -0.2465 -0.1485 -0.1485 -0.1188 -0.1188 -0.0159 -0.0159 4.9478 4.9478 10.2737 10.2737 10.5421 10.5421 11.0704 11.0704 12.2193 12.2193 12.6518 12.6518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3766-0.2359 ( 4546 PWs) bands (ev): -24.8230 -24.8230 -21.6776 -21.6776 -20.5519 -20.5519 -20.3568 -20.3568 -20.3150 -20.3150 -19.8984 -19.8984 -19.8675 -19.8675 -8.6457 -8.6457 -8.4297 -8.4297 -8.2716 -8.2716 -8.0246 -8.0246 -4.2586 -4.2586 -4.0594 -4.0594 -3.9545 -3.9545 -2.0799 -2.0799 -2.0327 -2.0327 -1.8769 -1.8769 -1.7479 -1.7479 -1.6639 -1.6639 -1.0666 -1.0666 -0.8216 -0.8216 -0.7851 -0.7851 -0.7347 -0.7347 -0.5245 -0.5245 -0.4101 -0.4101 -0.1644 -0.1644 -0.0427 -0.0427 0.0113 0.0113 4.9159 4.9159 9.9819 9.9819 10.4505 10.4505 11.1306 11.1306 12.0945 12.0945 12.6966 12.6966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1748 0.0000 ( 4556 PWs) bands (ev): -24.8285 -24.8285 -21.7237 -21.7237 -20.5115 -20.5115 -20.3575 -20.3575 -20.3100 -20.3100 -19.8890 -19.8890 -19.8452 -19.8452 -8.7049 -8.7049 -8.4350 -8.4350 -8.2589 -8.2589 -8.0303 -8.0303 -4.1708 -4.1708 -4.0638 -4.0638 -3.9206 -3.9206 -2.1742 -2.1742 -2.0022 -2.0022 -1.9514 -1.9514 -1.8903 -1.8903 -1.6483 -1.6483 -0.8918 -0.8918 -0.8727 -0.8727 -0.7649 -0.7649 -0.6842 -0.6842 -0.6258 -0.6258 -0.3585 -0.3585 -0.2149 -0.2149 -0.1032 -0.1032 0.2026 0.2026 4.6434 4.6434 9.9137 9.9137 10.6267 10.6267 11.2535 11.2535 11.3813 11.3813 12.5591 12.7814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1748 0.2043 ( 4558 PWs) bands (ev): -24.8264 -24.8264 -21.7067 -21.7067 -20.5243 -20.5243 -20.3474 -20.3474 -20.3248 -20.3248 -19.8911 -19.8911 -19.8542 -19.8542 -8.6843 -8.6843 -8.4306 -8.4306 -8.2593 -8.2593 -8.0328 -8.0328 -4.2522 -4.2522 -4.0394 -4.0394 -3.9041 -3.9041 -2.0813 -2.0813 -2.0180 -2.0180 -1.9360 -1.9360 -1.8826 -1.8826 -1.6859 -1.6859 -0.9218 -0.9218 -0.8453 -0.8453 -0.7837 -0.7837 -0.6051 -0.6051 -0.5919 -0.5919 -0.5101 -0.5101 -0.1528 -0.1528 -0.1056 -0.1056 0.1470 0.1470 4.7560 4.7560 9.8595 9.8595 10.6326 10.6326 11.2836 11.2836 11.5479 11.5479 12.6255 12.6256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1748 0.4086 ( 4546 PWs) bands (ev): -24.8230 -24.8230 -21.6776 -21.6776 -20.5519 -20.5519 -20.3568 -20.3568 -20.3150 -20.3150 -19.8984 -19.8984 -19.8675 -19.8675 -8.6457 -8.6457 -8.4297 -8.4297 -8.2716 -8.2716 -8.0246 -8.0246 -4.2586 -4.2586 -4.0594 -4.0594 -3.9545 -3.9545 -2.0799 -2.0799 -2.0327 -2.0327 -1.8769 -1.8769 -1.7479 -1.7479 -1.6639 -1.6639 -1.0666 -1.0666 -0.8216 -0.8216 -0.7851 -0.7851 -0.7347 -0.7347 -0.5245 -0.5245 -0.4101 -0.4101 -0.1644 -0.1644 -0.0427 -0.0427 0.0113 0.0113 4.9159 4.9159 9.9819 9.9819 10.4505 10.4505 11.1306 11.1306 12.0945 12.0945 12.6966 12.6966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1748-0.4086 ( 4546 PWs) bands (ev): -24.8230 -24.8230 -21.6776 -21.6776 -20.5519 -20.5519 -20.3568 -20.3568 -20.3150 -20.3150 -19.8984 -19.8984 -19.8675 -19.8675 -8.6457 -8.6457 -8.4297 -8.4297 -8.2716 -8.2716 -8.0246 -8.0246 -4.2586 -4.2586 -4.0594 -4.0594 -3.9545 -3.9545 -2.0799 -2.0799 -2.0327 -2.0327 -1.8769 -1.8769 -1.7479 -1.7479 -1.6639 -1.6639 -1.0666 -1.0666 -0.8216 -0.8216 -0.7851 -0.7851 -0.7347 -0.7347 -0.5245 -0.5245 -0.4101 -0.4101 -0.1644 -0.1644 -0.0427 -0.0427 0.0113 0.0113 4.9159 4.9159 9.9819 9.9819 10.4505 10.4505 11.1306 11.1306 12.0945 12.0945 12.6966 12.6966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1748-0.2043 ( 4558 PWs) bands (ev): -24.8264 -24.8264 -21.7067 -21.7067 -20.5243 -20.5243 -20.3474 -20.3474 -20.3248 -20.3248 -19.8911 -19.8911 -19.8542 -19.8542 -8.6843 -8.6843 -8.4306 -8.4306 -8.2593 -8.2593 -8.0328 -8.0328 -4.2522 -4.2522 -4.0394 -4.0394 -3.9041 -3.9041 -2.0813 -2.0813 -2.0180 -2.0180 -1.9360 -1.9360 -1.8826 -1.8826 -1.6859 -1.6859 -0.9218 -0.9218 -0.8453 -0.8453 -0.7837 -0.7837 -0.6051 -0.6051 -0.5919 -0.5919 -0.5101 -0.5101 -0.1528 -0.1528 -0.1056 -0.1056 0.1470 0.1470 4.7560 4.7560 9.8595 9.8595 10.6326 10.6326 11.2836 11.2836 11.5479 11.5479 12.6254 12.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0541 0.0632 ( 4550 PWs) bands (ev): -24.8262 -24.8262 -21.7113 -21.7113 -20.5427 -20.5427 -20.3665 -20.3665 -20.3083 -20.3083 -19.8823 -19.8823 -19.8327 -19.8327 -8.7263 -8.7263 -8.4344 -8.4344 -8.2639 -8.2639 -7.9262 -7.9262 -4.2986 -4.2986 -4.1510 -4.1510 -4.0205 -4.0205 -2.2143 -2.2143 -1.9331 -1.9331 -1.7816 -1.7816 -1.6196 -1.6196 -1.5294 -1.5294 -1.1255 -1.1255 -1.0146 -1.0146 -0.8572 -0.8572 -0.6906 -0.6906 -0.6112 -0.6112 -0.2460 -0.2460 -0.2061 -0.2061 -0.0873 -0.0873 0.1447 0.1447 4.9220 4.9220 9.7159 9.7159 10.1948 10.1948 11.0522 11.0522 11.9966 11.9966 12.8436 12.8436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0541 0.2675 ( 4546 PWs) bands (ev): -24.8243 -24.8243 -21.6898 -21.6898 -20.5501 -20.5501 -20.3841 -20.3841 -20.3111 -20.3111 -19.8849 -19.8849 -19.8358 -19.8358 -8.6416 -8.6416 -8.4248 -8.4248 -8.2689 -8.2689 -8.0049 -8.0049 -4.3009 -4.3009 -4.1337 -4.1337 -4.0521 -4.0521 -2.1540 -2.1540 -1.9854 -1.9854 -1.7369 -1.7369 -1.6775 -1.6775 -1.5940 -1.5940 -1.0939 -1.0939 -0.9104 -0.9104 -0.8368 -0.8368 -0.7018 -0.7018 -0.5718 -0.5718 -0.3765 -0.3765 -0.1845 -0.1845 -0.0582 -0.0582 0.1226 0.1226 5.0051 5.0051 9.8411 9.8411 10.1885 10.1885 10.9596 10.9596 12.1709 12.1709 12.8817 12.8817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0541 0.4717 ( 4544 PWs) bands (ev): -24.8219 -24.8219 -21.6540 -21.6540 -20.5695 -20.5695 -20.4139 -20.4139 -20.2821 -20.2821 -19.9230 -19.9230 -19.8328 -19.8328 -8.5500 -8.5500 -8.3654 -8.3654 -8.2731 -8.2731 -8.1446 -8.1446 -4.2841 -4.2841 -4.1356 -4.1356 -3.9819 -3.9819 -2.2127 -2.2127 -2.1631 -2.1631 -1.6706 -1.6706 -1.6388 -1.6388 -1.5507 -1.5507 -1.0279 -1.0279 -1.0030 -1.0030 -0.7576 -0.7576 -0.7045 -0.7045 -0.4777 -0.4777 -0.3990 -0.3990 -0.2175 -0.2175 -0.0202 -0.0202 0.0032 0.0032 5.0614 5.0614 9.9706 9.9706 10.4954 10.4954 11.0085 11.0085 12.1045 12.1045 12.6482 12.6484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0541-0.3454 ( 4544 PWs) bands (ev): -24.8222 -24.8222 -21.6549 -21.6549 -20.5688 -20.5688 -20.4106 -20.4106 -20.2703 -20.2703 -19.9387 -19.9387 -19.8320 -19.8320 -8.5774 -8.5774 -8.4004 -8.4004 -8.2702 -8.2702 -8.0915 -8.0915 -4.2830 -4.2830 -4.1536 -4.1536 -3.8885 -3.8885 -2.2599 -2.2599 -2.2044 -2.2044 -1.7510 -1.7510 -1.6019 -1.6019 -1.4354 -1.4354 -1.1829 -1.1829 -0.9475 -0.9475 -0.7246 -0.7246 -0.7049 -0.7049 -0.4754 -0.4754 -0.3228 -0.3228 -0.2223 -0.2223 -0.0718 -0.0718 -0.0059 -0.0059 5.0164 5.0164 9.8932 9.8932 10.7532 10.7532 11.1550 11.1550 12.0111 12.0112 12.2051 12.2051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0541-0.1411 ( 4542 PWs) bands (ev): -24.8248 -24.8248 -21.6911 -21.6911 -20.5484 -20.5484 -20.3797 -20.3797 -20.2958 -20.2958 -19.9052 -19.9052 -19.8356 -19.8356 -8.6913 -8.6913 -8.4320 -8.4320 -8.2654 -8.2654 -7.9618 -7.9618 -4.2737 -4.2737 -4.1112 -4.1112 -3.9994 -3.9994 -2.1893 -2.1893 -2.0755 -2.0755 -1.7898 -1.7898 -1.6568 -1.6568 -1.5829 -1.5829 -1.0588 -1.0588 -0.8757 -0.8757 -0.8433 -0.8433 -0.7325 -0.7325 -0.4927 -0.4927 -0.3844 -0.3844 -0.1875 -0.1875 -0.0467 -0.0467 0.0666 0.0666 4.9236 4.9236 9.8081 9.8081 10.4682 10.4682 11.0676 11.0676 11.8995 11.8995 12.6058 12.6060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2559 0.0948 ( 4546 PWs) bands (ev): -24.8243 -24.8243 -21.6898 -21.6898 -20.5501 -20.5501 -20.3841 -20.3841 -20.3111 -20.3111 -19.8849 -19.8849 -19.8358 -19.8358 -8.6416 -8.6416 -8.4248 -8.4248 -8.2689 -8.2689 -8.0049 -8.0049 -4.3009 -4.3009 -4.1337 -4.1337 -4.0521 -4.0521 -2.1540 -2.1540 -1.9854 -1.9854 -1.7369 -1.7369 -1.6775 -1.6775 -1.5940 -1.5940 -1.0939 -1.0939 -0.9104 -0.9104 -0.8368 -0.8368 -0.7018 -0.7018 -0.5718 -0.5718 -0.3765 -0.3765 -0.1845 -0.1845 -0.0582 -0.0582 0.1226 0.1226 5.0051 5.0051 9.8411 9.8411 10.1885 10.1885 10.9596 10.9596 12.1709 12.1709 12.8817 12.8817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2559 0.2991 ( 4553 PWs) bands (ev): -24.8228 -24.8228 -21.6633 -21.6633 -20.5630 -20.5630 -20.3901 -20.3901 -20.3257 -20.3257 -19.8889 -19.8889 -19.8382 -19.8382 -8.5685 -8.5685 -8.3837 -8.3837 -8.2645 -8.2645 -8.0758 -8.0758 -4.3636 -4.3636 -4.1483 -4.1483 -4.0968 -4.0968 -2.1001 -2.1001 -2.0919 -2.0919 -1.7179 -1.7179 -1.5855 -1.5855 -1.5460 -1.5460 -1.0682 -1.0682 -0.8736 -0.8736 -0.8568 -0.8568 -0.6803 -0.6803 -0.6095 -0.6095 -0.5376 -0.5376 -0.0931 -0.0931 -0.0549 -0.0549 0.1525 0.1525 5.1332 5.1332 9.8900 9.8900 10.2494 10.2494 10.6948 10.6948 12.3733 12.3733 12.6654 12.6654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2559 0.5033 ( 4544 PWs) bands (ev): -24.8205 -24.8205 -21.6328 -21.6328 -20.5789 -20.5789 -20.3928 -20.3928 -20.3024 -20.3024 -19.9251 -19.9251 -19.8566 -19.8566 -8.5314 -8.5314 -8.3132 -8.3132 -8.2628 -8.2628 -8.1870 -8.1870 -4.3698 -4.3698 -4.1180 -4.1180 -3.9859 -3.9859 -2.1979 -2.1979 -2.0771 -2.0771 -1.7089 -1.7089 -1.6448 -1.6448 -1.4717 -1.4717 -1.0778 -1.0778 -1.0031 -1.0031 -0.7519 -0.7519 -0.6835 -0.6835 -0.6465 -0.6465 -0.4738 -0.4738 -0.1060 -0.1060 -0.0143 -0.0143 0.0745 0.0745 5.1251 5.1251 10.0623 10.0623 10.5140 10.5140 10.7724 10.7724 12.2974 12.2974 12.6915 12.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2559-0.3138 ( 4540 PWs) bands (ev): -24.8206 -24.8206 -21.6423 -21.6423 -20.5696 -20.5696 -20.3804 -20.3804 -20.2848 -20.2848 -19.9443 -19.9443 -19.8658 -19.8658 -8.5728 -8.5728 -8.3914 -8.3914 -8.2651 -8.2651 -8.1143 -8.1143 -4.2991 -4.2991 -4.0741 -4.0741 -3.8802 -3.8802 -2.1893 -2.1893 -2.1287 -2.1287 -1.7909 -1.7909 -1.7182 -1.7182 -1.4575 -1.4575 -1.1603 -1.1603 -0.9464 -0.9464 -0.7273 -0.7273 -0.6869 -0.6869 -0.6426 -0.6426 -0.3055 -0.3055 -0.1367 -0.1367 -0.0661 -0.0661 -0.0093 -0.0093 4.9892 4.9892 10.0935 10.0935 10.7339 10.7339 11.0364 11.0364 12.2092 12.2092 12.3798 12.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2559-0.1095 ( 4546 PWs) bands (ev): -24.8230 -24.8230 -21.6776 -21.6776 -20.5519 -20.5519 -20.3568 -20.3568 -20.3150 -20.3150 -19.8984 -19.8984 -19.8675 -19.8675 -8.6457 -8.6457 -8.4297 -8.4297 -8.2716 -8.2716 -8.0246 -8.0246 -4.2586 -4.2586 -4.0594 -4.0594 -3.9545 -3.9545 -2.0799 -2.0799 -2.0327 -2.0327 -1.8769 -1.8769 -1.7479 -1.7479 -1.6639 -1.6639 -1.0666 -1.0666 -0.8216 -0.8216 -0.7851 -0.7851 -0.7347 -0.7347 -0.5245 -0.5245 -0.4101 -0.4101 -0.1644 -0.1644 -0.0427 -0.0427 0.0113 0.0113 4.9159 4.9159 9.9819 9.9819 10.4505 10.4505 11.1306 11.1306 12.0945 12.0945 12.6966 12.6966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4577 0.1264 ( 4544 PWs) bands (ev): -24.8219 -24.8219 -21.6540 -21.6540 -20.5695 -20.5695 -20.4139 -20.4139 -20.2821 -20.2821 -19.9230 -19.9230 -19.8328 -19.8328 -8.5500 -8.5500 -8.3654 -8.3654 -8.2731 -8.2731 -8.1446 -8.1446 -4.2841 -4.2841 -4.1356 -4.1356 -3.9819 -3.9819 -2.2127 -2.2127 -2.1631 -2.1631 -1.6706 -1.6706 -1.6388 -1.6388 -1.5507 -1.5507 -1.0279 -1.0279 -1.0030 -1.0030 -0.7576 -0.7576 -0.7045 -0.7045 -0.4777 -0.4777 -0.3990 -0.3990 -0.2175 -0.2175 -0.0202 -0.0202 0.0032 0.0032 5.0614 5.0614 9.9706 9.9706 10.4954 10.4954 11.0085 11.0085 12.1045 12.1046 12.6483 12.6484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4577 0.3307 ( 4544 PWs) bands (ev): -24.8205 -24.8205 -21.6328 -21.6328 -20.5789 -20.5789 -20.3928 -20.3928 -20.3024 -20.3024 -19.9251 -19.9251 -19.8566 -19.8566 -8.5314 -8.5314 -8.3132 -8.3132 -8.2628 -8.2628 -8.1870 -8.1870 -4.3698 -4.3698 -4.1180 -4.1180 -3.9859 -3.9859 -2.1979 -2.1979 -2.0771 -2.0771 -1.7089 -1.7089 -1.6448 -1.6448 -1.4717 -1.4717 -1.0778 -1.0778 -1.0031 -1.0031 -0.7519 -0.7519 -0.6835 -0.6835 -0.6465 -0.6465 -0.4738 -0.4738 -0.1060 -0.1060 -0.0143 -0.0143 0.0745 0.0745 5.1251 5.1251 10.0623 10.0623 10.5140 10.5140 10.7724 10.7724 12.2974 12.2977 12.6915 12.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4577 0.5349 ( 4519 PWs) bands (ev): -24.8182 -24.8182 -21.6117 -21.6117 -20.5818 -20.5818 -20.3305 -20.3305 -20.3219 -20.3219 -19.9310 -19.9310 -19.9308 -19.9308 -8.5406 -8.5406 -8.3342 -8.3342 -8.2363 -8.2363 -8.1936 -8.1936 -4.4019 -4.4019 -3.9739 -3.9739 -3.9214 -3.9214 -2.1415 -2.1415 -1.9523 -1.9523 -1.9265 -1.9265 -1.5530 -1.5530 -1.5335 -1.5335 -1.0911 -1.0911 -1.0674 -1.0674 -0.9840 -0.9840 -0.6256 -0.6256 -0.6112 -0.6112 -0.4503 -0.4503 -0.0376 -0.0376 -0.0079 -0.0079 0.0561 0.0561 5.0472 5.0472 10.3824 10.3824 10.6437 10.6437 10.7175 10.7175 12.4020 12.4020 12.4218 12.4218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4577-0.2822 ( 4544 PWs) bands (ev): -24.8181 -24.8181 -21.6211 -21.6211 -20.5720 -20.5720 -20.3233 -20.3233 -20.3056 -20.3056 -19.9526 -19.9526 -19.9319 -19.9319 -8.5713 -8.5713 -8.3757 -8.3757 -8.2449 -8.2449 -8.1576 -8.1576 -4.3357 -4.3357 -3.9272 -3.9272 -3.8460 -3.8460 -2.1116 -2.1116 -2.0415 -2.0415 -1.9805 -1.9805 -1.6395 -1.6395 -1.4943 -1.4943 -1.1342 -1.1342 -1.0211 -1.0211 -0.9650 -0.9650 -0.6545 -0.6545 -0.6156 -0.6156 -0.2921 -0.2921 -0.0764 -0.0764 -0.0477 -0.0477 -0.0054 -0.0054 4.9383 4.9383 10.4596 10.4596 10.7354 10.7354 10.8845 10.8845 12.3945 12.3946 12.5148 12.5148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4577-0.0779 ( 4540 PWs) bands (ev): -24.8204 -24.8204 -21.6471 -21.6471 -20.5649 -20.5649 -20.3702 -20.3702 -20.2943 -20.2943 -19.9271 -19.9271 -19.8829 -19.8829 -8.5737 -8.5737 -8.3939 -8.3939 -8.2642 -8.2642 -8.1353 -8.1353 -4.2583 -4.2583 -3.9999 -3.9999 -3.9342 -3.9342 -2.1308 -2.1308 -2.0965 -2.0965 -1.8285 -1.8285 -1.7018 -1.7018 -1.6547 -1.6547 -1.0088 -1.0088 -0.9705 -0.9705 -0.7326 -0.7326 -0.6957 -0.6957 -0.6587 -0.6587 -0.2465 -0.2465 -0.1485 -0.1485 -0.1188 -0.1188 -0.0159 -0.0159 4.9478 4.9478 10.2737 10.2737 10.5421 10.5421 11.0704 11.0704 12.2193 12.2193 12.6518 12.6518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3496-0.0000 ( 4544 PWs) bands (ev): -24.8222 -24.8222 -21.6549 -21.6549 -20.5688 -20.5688 -20.4106 -20.4106 -20.2703 -20.2703 -19.9387 -19.9387 -19.8320 -19.8320 -8.5774 -8.5774 -8.4004 -8.4004 -8.2702 -8.2702 -8.0915 -8.0915 -4.2830 -4.2830 -4.1536 -4.1536 -3.8885 -3.8885 -2.2599 -2.2599 -2.2044 -2.2044 -1.7510 -1.7510 -1.6019 -1.6019 -1.4354 -1.4354 -1.1829 -1.1829 -0.9475 -0.9475 -0.7246 -0.7246 -0.7049 -0.7049 -0.4754 -0.4754 -0.3228 -0.3228 -0.2223 -0.2223 -0.0718 -0.0718 -0.0059 -0.0059 5.0164 5.0164 9.8932 9.8932 10.7532 10.7532 11.1550 11.1550 12.0111 12.0112 12.2051 12.2051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3496 0.2043 ( 4540 PWs) bands (ev): -24.8206 -24.8206 -21.6423 -21.6423 -20.5696 -20.5696 -20.3804 -20.3804 -20.2848 -20.2848 -19.9443 -19.9443 -19.8658 -19.8658 -8.5728 -8.5728 -8.3914 -8.3914 -8.2651 -8.2651 -8.1143 -8.1143 -4.2991 -4.2991 -4.0741 -4.0741 -3.8802 -3.8802 -2.1893 -2.1893 -2.1287 -2.1287 -1.7909 -1.7909 -1.7182 -1.7182 -1.4575 -1.4575 -1.1603 -1.1603 -0.9464 -0.9464 -0.7273 -0.7273 -0.6869 -0.6869 -0.6426 -0.6426 -0.3055 -0.3055 -0.1367 -0.1367 -0.0661 -0.0661 -0.0093 -0.0093 4.9892 4.9892 10.0935 10.0935 10.7339 10.7339 11.0364 11.0364 12.2092 12.2092 12.3798 12.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3496 0.4086 ( 4544 PWs) bands (ev): -24.8181 -24.8181 -21.6211 -21.6211 -20.5720 -20.5720 -20.3233 -20.3233 -20.3056 -20.3056 -19.9526 -19.9526 -19.9319 -19.9319 -8.5713 -8.5713 -8.3757 -8.3757 -8.2449 -8.2449 -8.1576 -8.1576 -4.3357 -4.3357 -3.9272 -3.9272 -3.8460 -3.8460 -2.1116 -2.1116 -2.0415 -2.0415 -1.9805 -1.9805 -1.6395 -1.6395 -1.4943 -1.4943 -1.1342 -1.1342 -1.0211 -1.0211 -0.9650 -0.9650 -0.6545 -0.6545 -0.6156 -0.6156 -0.2921 -0.2921 -0.0764 -0.0764 -0.0477 -0.0477 -0.0054 -0.0054 4.9383 4.9383 10.4596 10.4596 10.7354 10.7354 10.8845 10.8845 12.3945 12.3946 12.5148 12.5148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3496-0.4086 ( 4544 PWs) bands (ev): -24.8181 -24.8181 -21.6211 -21.6211 -20.5720 -20.5720 -20.3233 -20.3233 -20.3056 -20.3056 -19.9526 -19.9526 -19.9319 -19.9319 -8.5713 -8.5713 -8.3757 -8.3757 -8.2449 -8.2449 -8.1576 -8.1576 -4.3357 -4.3357 -3.9272 -3.9272 -3.8460 -3.8460 -2.1116 -2.1116 -2.0415 -2.0415 -1.9805 -1.9805 -1.6394 -1.6394 -1.4943 -1.4943 -1.1342 -1.1342 -1.0211 -1.0211 -0.9650 -0.9650 -0.6545 -0.6545 -0.6156 -0.6156 -0.2921 -0.2921 -0.0765 -0.0765 -0.0477 -0.0477 -0.0054 -0.0054 4.9383 4.9383 10.4596 10.4596 10.7354 10.7354 10.8845 10.8845 12.3945 12.3946 12.5148 12.5148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3496-0.2043 ( 4540 PWs) bands (ev): -24.8206 -24.8206 -21.6423 -21.6423 -20.5696 -20.5696 -20.3804 -20.3804 -20.2848 -20.2848 -19.9443 -19.9443 -19.8658 -19.8658 -8.5728 -8.5728 -8.3914 -8.3914 -8.2651 -8.2651 -8.1143 -8.1143 -4.2991 -4.2991 -4.0741 -4.0741 -3.8802 -3.8802 -2.1893 -2.1893 -2.1287 -2.1287 -1.7909 -1.7909 -1.7182 -1.7182 -1.4575 -1.4575 -1.1603 -1.1603 -0.9464 -0.9464 -0.7273 -0.7273 -0.6869 -0.6869 -0.6426 -0.6426 -0.3055 -0.3055 -0.1367 -0.1367 -0.0661 -0.0661 -0.0093 -0.0093 4.9892 4.9892 10.0935 10.0935 10.7339 10.7339 11.0364 11.0364 12.2092 12.2092 12.3798 12.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1478 0.0316 ( 4542 PWs) bands (ev): -24.8248 -24.8248 -21.6911 -21.6911 -20.5484 -20.5484 -20.3797 -20.3797 -20.2958 -20.2958 -19.9052 -19.9052 -19.8356 -19.8356 -8.6913 -8.6913 -8.4320 -8.4320 -8.2654 -8.2654 -7.9618 -7.9618 -4.2737 -4.2737 -4.1112 -4.1112 -3.9994 -3.9994 -2.1893 -2.1893 -2.0755 -2.0755 -1.7898 -1.7898 -1.6568 -1.6568 -1.5829 -1.5829 -1.0588 -1.0588 -0.8757 -0.8757 -0.8433 -0.8433 -0.7325 -0.7325 -0.4927 -0.4927 -0.3844 -0.3844 -0.1875 -0.1875 -0.0467 -0.0467 0.0666 0.0666 4.9236 4.9236 9.8081 9.8081 10.4682 10.4682 11.0676 11.0676 11.8995 11.8995 12.6058 12.6058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1478 0.2359 ( 4546 PWs) bands (ev): -24.8230 -24.8230 -21.6776 -21.6776 -20.5519 -20.5519 -20.3568 -20.3568 -20.3150 -20.3150 -19.8984 -19.8984 -19.8675 -19.8675 -8.6457 -8.6457 -8.4297 -8.4297 -8.2716 -8.2716 -8.0246 -8.0246 -4.2586 -4.2586 -4.0594 -4.0594 -3.9545 -3.9545 -2.0799 -2.0799 -2.0327 -2.0327 -1.8769 -1.8769 -1.7479 -1.7479 -1.6639 -1.6639 -1.0666 -1.0666 -0.8216 -0.8216 -0.7851 -0.7851 -0.7347 -0.7347 -0.5245 -0.5245 -0.4101 -0.4101 -0.1644 -0.1644 -0.0427 -0.0427 0.0113 0.0113 4.9159 4.9159 9.9819 9.9819 10.4505 10.4505 11.1306 11.1306 12.0945 12.0945 12.6966 12.6966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1478 0.4401 ( 4540 PWs) bands (ev): -24.8204 -24.8204 -21.6471 -21.6471 -20.5649 -20.5649 -20.3702 -20.3702 -20.2943 -20.2943 -19.9271 -19.9271 -19.8829 -19.8829 -8.5737 -8.5737 -8.3939 -8.3939 -8.2642 -8.2642 -8.1353 -8.1353 -4.2583 -4.2583 -3.9999 -3.9999 -3.9342 -3.9342 -2.1308 -2.1308 -2.0965 -2.0965 -1.8285 -1.8285 -1.7018 -1.7018 -1.6547 -1.6547 -1.0088 -1.0088 -0.9705 -0.9705 -0.7326 -0.7326 -0.6957 -0.6957 -0.6587 -0.6587 -0.2465 -0.2465 -0.1485 -0.1485 -0.1188 -0.1188 -0.0159 -0.0159 4.9478 4.9478 10.2737 10.2737 10.5421 10.5421 11.0704 11.0704 12.2193 12.2193 12.6518 12.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1478-0.3770 ( 4540 PWs) bands (ev): -24.8206 -24.8206 -21.6423 -21.6423 -20.5696 -20.5696 -20.3804 -20.3804 -20.2848 -20.2848 -19.9443 -19.9443 -19.8658 -19.8658 -8.5728 -8.5728 -8.3914 -8.3914 -8.2651 -8.2651 -8.1143 -8.1143 -4.2991 -4.2991 -4.0741 -4.0741 -3.8802 -3.8802 -2.1893 -2.1893 -2.1287 -2.1287 -1.7909 -1.7909 -1.7182 -1.7182 -1.4575 -1.4575 -1.1603 -1.1603 -0.9464 -0.9464 -0.7273 -0.7273 -0.6869 -0.6869 -0.6426 -0.6426 -0.3055 -0.3055 -0.1367 -0.1367 -0.0661 -0.0661 -0.0093 -0.0093 4.9892 4.9892 10.0935 10.0935 10.7339 10.7339 11.0364 11.0364 12.2092 12.2092 12.3798 12.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1478-0.1727 ( 4553 PWs) bands (ev): -24.8234 -24.8234 -21.6703 -21.6703 -20.5556 -20.5556 -20.3815 -20.3815 -20.2971 -20.2971 -19.9212 -19.9212 -19.8427 -19.8427 -8.6505 -8.6505 -8.4196 -8.4196 -8.2593 -8.2593 -8.0040 -8.0040 -4.2863 -4.2863 -4.1190 -4.1190 -3.9774 -3.9774 -2.1399 -2.1399 -2.1333 -2.1333 -1.8114 -1.8114 -1.6556 -1.6556 -1.5676 -1.5676 -1.0239 -1.0239 -0.8812 -0.8812 -0.8478 -0.8478 -0.6822 -0.6822 -0.5431 -0.5431 -0.4471 -0.4471 -0.0968 -0.0968 -0.0719 -0.0719 0.0455 0.0455 4.9714 4.9714 9.9035 9.9035 10.5763 10.5763 10.9884 10.9884 11.9779 11.9779 12.4961 12.4961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4892 ev ! total energy = -371.89319375 Ry Harris-Foulkes estimate = -371.89319375 Ry estimated scf accuracy < 1.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -173.56886487 Ry hartree contribution = 116.37187366 Ry xc contribution = -80.29765542 Ry ewald contribution = -234.39854712 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KAsF6.save init_run : 2.88s CPU 2.99s WALL ( 1 calls) electrons : 94.27s CPU 95.82s WALL ( 1 calls) Called by init_run: wfcinit : 2.58s CPU 2.65s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 82.67s CPU 84.02s WALL ( 9 calls) sum_band : 11.08s CPU 11.24s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.45s CPU 0.47s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.21s WALL ( 1197 calls) cegterg : 80.88s CPU 81.90s WALL ( 567 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.02s WALL ( 567 calls) addusdens : 0.36s CPU 0.37s WALL ( 9 calls) Called by *egterg: h_psi : 51.72s CPU 52.41s WALL ( 2525 calls) s_psi : 1.99s CPU 2.02s WALL ( 2525 calls) g_psi : 0.10s CPU 0.11s WALL ( 1895 calls) cdiaghg : 21.63s CPU 21.84s WALL ( 2462 calls) cegterg:over : 2.70s CPU 2.70s WALL ( 1895 calls) cegterg:upda : 2.17s CPU 2.19s WALL ( 1895 calls) cegterg:last : 0.74s CPU 0.73s WALL ( 567 calls) cdiaghg:chol : 1.30s CPU 1.28s WALL ( 2462 calls) cdiaghg:inve : 0.90s CPU 0.86s WALL ( 2462 calls) cdiaghg:para : 1.44s CPU 1.48s WALL ( 4924 calls) Called by h_psi: h_psi:vloc : 46.18s CPU 46.79s WALL ( 2525 calls) h_psi:vnl : 5.37s CPU 5.44s WALL ( 2525 calls) add_vuspsi : 2.54s CPU 2.43s WALL ( 2525 calls) General routines calbec : 3.73s CPU 3.90s WALL ( 3092 calls) fft : 0.10s CPU 0.09s WALL ( 294 calls) ffts : 0.01s CPU 0.02s WALL ( 76 calls) fftw : 51.31s CPU 51.94s WALL ( 505944 calls) interpolate : 0.03s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 16.73s CPU 17.25s WALL ( 506314 calls) PWSCF : 1m42.36s CPU 1m46.01s WALL This run was terminated on: 13: 0:20 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=