Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 6: 0 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 62 39 11 2199 1093 171 Max 63 40 12 2201 1115 174 Sum 2243 1423 411 79197 39711 6191 bravais-lattice index = 14 lattice parameter (alat) = 9.4740 a.u. unit-cell volume = 830.9320 (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)= 9.473959 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.118097 celldm(5)= -0.118097 celldm(6)= -0.118097 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.118097 0.993002 0.000000 ) a(3) = ( -0.118097 -0.132975 0.984058 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.118930 0.136082 ) b(2) = ( 0.000000 1.007047 0.136082 ) b(3) = ( 0.000000 0.000000 1.016200 ) 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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) Rb 9.00 85.46780 Rb( 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 0.2032400), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4064800), wk = 0.0160000 k( 4) = ( 0.0000000 0.2014095 0.0272163), wk = 0.0160000 k( 5) = ( 0.0000000 0.2014095 0.2304563), wk = 0.0160000 k( 6) = ( 0.0000000 0.2014095 0.4336963), wk = 0.0160000 k( 7) = ( 0.0000000 0.2014095 -0.3792637), wk = 0.0160000 k( 8) = ( 0.0000000 0.2014095 -0.1760237), wk = 0.0160000 k( 9) = ( 0.0000000 0.4028189 0.0544326), wk = 0.0160000 k( 10) = ( 0.0000000 0.4028189 0.2576726), wk = 0.0160000 k( 11) = ( 0.0000000 0.4028189 0.4609126), wk = 0.0160000 k( 12) = ( 0.0000000 0.4028189 -0.3520474), wk = 0.0160000 k( 13) = ( 0.0000000 0.4028189 -0.1488074), wk = 0.0160000 k( 14) = ( 0.2000000 0.0237860 0.0272163), wk = 0.0160000 k( 15) = ( 0.2000000 0.0237860 0.2304563), wk = 0.0160000 k( 16) = ( 0.2000000 0.0237860 0.4336963), wk = 0.0160000 k( 17) = ( 0.2000000 0.0237860 -0.3792637), wk = 0.0160000 k( 18) = ( 0.2000000 0.0237860 -0.1760237), wk = 0.0160000 k( 19) = ( 0.2000000 0.2251954 0.0544326), wk = 0.0160000 k( 20) = ( 0.2000000 0.2251954 0.2576726), wk = 0.0160000 k( 21) = ( 0.2000000 0.2251954 0.4609126), wk = 0.0160000 k( 22) = ( 0.2000000 0.2251954 -0.3520474), wk = 0.0160000 k( 23) = ( 0.2000000 0.2251954 -0.1488074), wk = 0.0160000 k( 24) = ( 0.2000000 0.4266049 0.0816489), wk = 0.0160000 k( 25) = ( 0.2000000 0.4266049 0.2848889), wk = 0.0160000 k( 26) = ( 0.2000000 0.4266049 0.4881290), wk = 0.0160000 k( 27) = ( 0.2000000 0.4266049 -0.3248311), wk = 0.0160000 k( 28) = ( 0.2000000 0.4266049 -0.1215911), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3790330 -0.0272163), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3790330 0.1760237), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3790330 0.3792637), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3790330 -0.4336963), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3790330 -0.2304563), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1776235 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1776235 0.2032400), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1776235 0.4064800), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1776235 -0.4064800), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1776235 -0.2032400), wk = 0.0160000 k( 39) = ( 0.4000000 0.0475719 0.0544326), wk = 0.0160000 k( 40) = ( 0.4000000 0.0475719 0.2576726), wk = 0.0160000 k( 41) = ( 0.4000000 0.0475719 0.4609126), wk = 0.0160000 k( 42) = ( 0.4000000 0.0475719 -0.3520474), wk = 0.0160000 k( 43) = ( 0.4000000 0.0475719 -0.1488074), wk = 0.0160000 k( 44) = ( 0.4000000 0.2489814 0.0816489), wk = 0.0160000 k( 45) = ( 0.4000000 0.2489814 0.2848889), wk = 0.0160000 k( 46) = ( 0.4000000 0.2489814 0.4881290), wk = 0.0160000 k( 47) = ( 0.4000000 0.2489814 -0.3248311), wk = 0.0160000 k( 48) = ( 0.4000000 0.2489814 -0.1215911), wk = 0.0160000 k( 49) = ( 0.4000000 0.4503908 0.1088653), wk = 0.0160000 k( 50) = ( 0.4000000 0.4503908 0.3121053), wk = 0.0160000 k( 51) = ( 0.4000000 0.4503908 0.5153453), wk = 0.0160000 k( 52) = ( 0.4000000 0.4503908 -0.2976148), wk = 0.0160000 k( 53) = ( 0.4000000 0.4503908 -0.0943747), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3552470 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3552470 0.2032400), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3552470 0.4064800), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3552470 -0.4064800), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3552470 -0.2032400), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1538376 0.0272163), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1538376 0.2304563), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1538376 0.4336963), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1538376 -0.3792637), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1538376 -0.1760237), 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: 79197 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 39711 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 284, 68) NL pseudopotentials 0.29 Mb ( 142, 132) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2200) G-vector shells 0.01 Mb ( 1774) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.18 Mb ( 284, 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 55.97693, renormalised to 56.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 49.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 18.0 secs total energy = -371.84408062 Ry Harris-Foulkes estimate = -372.59018424 Ry estimated scf accuracy < 0.99585909 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 3.1 total cpu time spent up to now is 29.2 secs total energy = -372.11382250 Ry Harris-Foulkes estimate = -372.50340588 Ry estimated scf accuracy < 0.75738233 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 2.1 total cpu time spent up to now is 38.3 secs total energy = -372.27385002 Ry Harris-Foulkes estimate = -372.27454922 Ry estimated scf accuracy < 0.00385230 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-06, avg # of iterations = 7.4 total cpu time spent up to now is 56.2 secs total energy = -372.27533168 Ry Harris-Foulkes estimate = -372.27541278 Ry estimated scf accuracy < 0.00018082 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-07, avg # of iterations = 2.6 total cpu time spent up to now is 66.4 secs total energy = -372.27536771 Ry Harris-Foulkes estimate = -372.27536846 Ry estimated scf accuracy < 0.00001074 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 2.0 total cpu time spent up to now is 74.2 secs total energy = -372.27536911 Ry Harris-Foulkes estimate = -372.27536858 Ry estimated scf accuracy < 0.00000083 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 2.0 total cpu time spent up to now is 82.8 secs total energy = -372.27536920 Ry Harris-Foulkes estimate = -372.27536922 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 92.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4967 PWs) bands (ev): -22.8182 -22.8182 -21.7623 -21.7623 -20.9779 -20.9779 -20.9326 -20.9326 -20.9204 -20.9204 -20.1472 -20.1472 -20.1470 -20.1470 -8.4438 -8.4438 -6.5409 -6.5409 -5.7361 -5.7361 -5.6900 -5.6900 -4.5957 -4.5957 -4.5269 -4.5269 -4.4613 -4.4613 -2.6801 -2.6801 -2.6759 -2.6759 -2.4055 -2.4055 -1.8983 -1.8983 -1.8846 -1.8846 -1.0868 -1.0868 -0.9972 -0.9972 -0.9946 -0.9946 -0.8770 -0.8770 -0.6102 -0.6102 -0.5751 -0.5751 -0.2954 -0.2954 -0.2724 -0.2724 0.0843 0.0843 6.1401 6.1401 10.0829 10.0829 11.4608 11.4608 11.4650 11.4650 12.5499 12.5499 12.7933 12.7933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2032 ( 4961 PWs) bands (ev): -22.7974 -22.7974 -21.7848 -21.7848 -20.9790 -20.9790 -20.9349 -20.9349 -20.9158 -20.9158 -20.1562 -20.1562 -20.1440 -20.1440 -8.4341 -8.4341 -6.5244 -6.5244 -5.7075 -5.7075 -5.6775 -5.6775 -4.6402 -4.6402 -4.5636 -4.5636 -4.5083 -4.5083 -2.6615 -2.6615 -2.5539 -2.5539 -2.3726 -2.3726 -1.8977 -1.8977 -1.8550 -1.8550 -1.0642 -1.0642 -1.0366 -1.0366 -0.9797 -0.9797 -0.9563 -0.9563 -0.7448 -0.7448 -0.5968 -0.5968 -0.2620 -0.2620 -0.2195 -0.2195 0.0504 0.0504 6.4291 6.4291 10.0843 10.0843 11.2369 11.2369 11.4243 11.4243 12.3113 12.3113 12.5453 12.5453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4065 ( 4974 PWs) bands (ev): -22.7613 -22.7613 -21.8242 -21.8242 -20.9828 -20.9828 -20.9407 -20.9407 -20.9029 -20.9029 -20.1716 -20.1716 -20.1394 -20.1394 -8.4195 -8.4195 -6.4991 -6.4991 -5.6987 -5.6987 -5.6009 -5.6009 -4.7248 -4.7248 -4.6252 -4.6252 -4.5742 -4.5742 -2.6582 -2.6582 -2.3592 -2.3592 -2.2657 -2.2657 -1.8550 -1.8550 -1.7982 -1.7982 -1.2918 -1.2918 -1.1345 -1.1345 -0.9944 -0.9944 -0.9221 -0.9221 -0.8510 -0.8510 -0.6067 -0.6067 -0.2339 -0.2339 -0.1402 -0.1402 -0.0102 -0.0102 6.9494 6.9494 9.9222 9.9222 10.9388 10.9388 11.6143 11.6143 11.9761 11.9761 12.3499 12.3499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2014 0.0272 ( 4961 PWs) bands (ev): -22.7974 -22.7974 -21.7848 -21.7848 -20.9790 -20.9790 -20.9349 -20.9349 -20.9159 -20.9159 -20.1562 -20.1562 -20.1440 -20.1440 -8.4341 -8.4341 -6.5244 -6.5244 -5.7075 -5.7075 -5.6775 -5.6775 -4.6402 -4.6402 -4.5636 -4.5636 -4.5083 -4.5083 -2.6615 -2.6615 -2.5539 -2.5539 -2.3726 -2.3726 -1.8977 -1.8977 -1.8551 -1.8551 -1.0643 -1.0643 -1.0365 -1.0365 -0.9796 -0.9796 -0.9563 -0.9563 -0.7448 -0.7448 -0.5968 -0.5968 -0.2621 -0.2621 -0.2194 -0.2194 0.0504 0.0504 6.4291 6.4291 10.0843 10.0843 11.2369 11.2369 11.4243 11.4243 12.3113 12.3113 12.5452 12.5452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2014 0.2305 ( 4960 PWs) bands (ev): -22.7756 -22.7756 -21.8062 -21.8062 -20.9755 -20.9755 -20.9422 -20.9422 -20.9162 -20.9162 -20.1560 -20.1560 -20.1472 -20.1472 -8.3932 -8.3932 -6.5435 -6.5435 -5.7542 -5.7542 -5.6926 -5.6926 -4.6811 -4.6811 -4.5557 -4.5557 -4.4667 -4.4667 -2.5823 -2.5823 -2.4953 -2.4953 -2.3272 -2.3272 -1.8940 -1.8940 -1.8583 -1.8583 -1.1336 -1.1336 -1.0618 -1.0618 -0.9884 -0.9884 -0.9457 -0.9457 -0.7995 -0.7995 -0.6797 -0.6797 -0.2237 -0.2237 -0.1816 -0.1816 0.0209 0.0209 6.6861 6.6861 10.0941 10.0941 11.1545 11.1545 11.2786 11.2786 12.3037 12.3037 12.7205 12.7205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2014 0.4337 ( 4966 PWs) bands (ev): -22.7471 -22.7471 -21.8233 -21.8233 -20.9897 -20.9897 -20.9513 -20.9513 -20.9035 -20.9035 -20.1716 -20.1716 -20.1444 -20.1444 -8.3648 -8.3648 -6.5390 -6.5390 -5.7566 -5.7566 -5.6896 -5.6896 -4.6802 -4.6802 -4.5693 -4.5693 -4.4857 -4.4857 -2.5881 -2.5881 -2.4056 -2.4056 -2.2630 -2.2630 -1.9057 -1.9057 -1.8476 -1.8476 -1.2448 -1.2448 -1.0775 -1.0775 -0.9947 -0.9947 -0.9420 -0.9420 -0.8347 -0.8347 -0.6973 -0.6973 -0.2253 -0.2253 -0.1227 -0.1227 -0.0403 -0.0403 7.0385 7.0385 10.1285 10.1285 10.9691 10.9691 11.7831 11.7831 11.8114 11.8114 12.4758 12.4758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2014-0.3793 ( 4973 PWs) bands (ev): -22.7528 -22.7528 -21.8104 -21.8104 -21.0012 -21.0012 -20.9449 -20.9449 -20.9016 -20.9016 -20.1756 -20.1756 -20.1448 -20.1448 -8.3881 -8.3881 -6.5190 -6.5190 -5.7315 -5.7315 -5.6473 -5.6473 -4.6619 -4.6619 -4.5786 -4.5786 -4.5301 -4.5301 -2.6169 -2.6169 -2.4776 -2.4776 -2.2555 -2.2555 -1.9495 -1.9495 -1.8177 -1.8177 -1.2090 -1.2090 -1.0415 -1.0415 -0.9868 -0.9868 -0.9433 -0.9433 -0.8119 -0.8119 -0.6890 -0.6890 -0.2421 -0.2421 -0.1231 -0.1231 -0.0507 -0.0507 6.9827 6.9827 10.1856 10.1856 11.1552 11.1552 11.5947 11.5947 11.8751 11.8751 12.2623 12.2623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2014-0.1760 ( 4964 PWs) bands (ev): -22.7840 -22.7840 -21.7861 -21.7861 -20.9943 -20.9943 -20.9324 -20.9324 -20.9127 -20.9127 -20.1634 -20.1634 -20.1469 -20.1469 -8.4304 -8.4304 -6.5103 -6.5103 -5.7096 -5.7096 -5.6271 -5.6271 -4.6716 -4.6716 -4.6016 -4.6016 -4.4867 -4.4867 -2.6326 -2.6326 -2.4850 -2.4850 -2.4447 -2.4447 -1.9689 -1.9689 -1.8286 -1.8286 -1.0376 -1.0376 -0.9968 -0.9968 -0.9396 -0.9396 -0.9012 -0.9012 -0.8660 -0.8660 -0.6577 -0.6577 -0.2522 -0.2522 -0.1917 -0.1917 0.0100 0.0100 6.6020 6.6020 10.1301 10.1301 11.4343 11.4343 11.5446 11.5446 11.9622 11.9622 12.2025 12.2025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4028 0.0544 ( 4974 PWs) bands (ev): -22.7613 -22.7613 -21.8242 -21.8242 -20.9828 -20.9828 -20.9406 -20.9406 -20.9030 -20.9030 -20.1716 -20.1716 -20.1394 -20.1394 -8.4195 -8.4195 -6.4991 -6.4991 -5.6987 -5.6987 -5.6009 -5.6009 -4.7249 -4.7249 -4.6252 -4.6252 -4.5741 -4.5741 -2.6582 -2.6582 -2.3593 -2.3593 -2.2657 -2.2657 -1.8549 -1.8549 -1.7983 -1.7983 -1.2918 -1.2918 -1.1346 -1.1346 -0.9942 -0.9942 -0.9219 -0.9219 -0.8512 -0.8512 -0.6067 -0.6067 -0.2340 -0.2340 -0.1401 -0.1401 -0.0102 -0.0102 6.9494 6.9494 9.9222 9.9222 10.9388 10.9388 11.6143 11.6143 11.9761 11.9761 12.3499 12.3499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4028 0.2577 ( 4966 PWs) bands (ev): -22.7471 -22.7471 -21.8233 -21.8233 -20.9899 -20.9899 -20.9485 -20.9485 -20.9062 -20.9062 -20.1717 -20.1717 -20.1442 -20.1442 -8.3649 -8.3649 -6.5391 -6.5391 -5.7584 -5.7584 -5.6886 -5.6886 -4.6550 -4.6550 -4.5757 -4.5757 -4.5039 -4.5039 -2.5950 -2.5950 -2.3932 -2.3932 -2.2791 -2.2791 -1.8911 -1.8911 -1.8433 -1.8433 -1.2600 -1.2600 -1.0829 -1.0829 -0.9825 -0.9825 -0.9343 -0.9343 -0.8414 -0.8414 -0.6990 -0.6990 -0.2068 -0.2068 -0.1372 -0.1372 -0.0429 -0.0429 7.0384 7.0384 10.1080 10.1080 11.0746 11.0746 11.5671 11.5671 11.9584 11.9584 12.4326 12.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4028 0.4609 ( 4957 PWs) bands (ev): -22.7292 -22.7292 -21.8090 -21.8090 -21.0149 -21.0149 -20.9661 -20.9661 -20.8955 -20.8955 -20.1817 -20.1817 -20.1475 -20.1475 -8.2956 -8.2956 -6.5868 -6.5868 -5.8414 -5.8414 -5.7531 -5.7531 -4.5768 -4.5768 -4.4869 -4.4869 -4.4135 -4.4135 -2.5998 -2.5998 -2.5378 -2.5378 -2.1871 -2.1871 -1.9695 -1.9695 -1.8388 -1.8388 -1.2224 -1.2224 -1.1341 -1.1341 -0.9863 -0.9863 -0.9038 -0.9038 -0.7835 -0.7835 -0.7175 -0.7175 -0.2374 -0.2374 -0.1290 -0.1290 -0.0865 -0.0865 7.1220 7.1220 10.6652 10.6652 11.1905 11.1905 11.5502 11.5502 12.0199 12.0199 12.4499 12.4500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4028-0.3520 ( 4968 PWs) bands (ev): -22.7329 -22.7329 -21.8005 -21.8005 -21.0231 -21.0231 -20.9615 -20.9615 -20.8943 -20.8943 -20.1847 -20.1847 -20.1473 -20.1473 -8.3110 -8.3110 -6.5731 -6.5731 -5.8171 -5.8171 -5.7418 -5.7418 -4.5936 -4.5936 -4.4780 -4.4780 -4.4176 -4.4176 -2.6393 -2.6393 -2.5504 -2.5504 -2.1883 -2.1883 -1.9965 -1.9965 -1.8162 -1.8162 -1.2650 -1.2650 -1.0824 -1.0824 -0.9730 -0.9730 -0.8964 -0.8964 -0.7712 -0.7712 -0.7011 -0.7011 -0.2486 -0.2486 -0.1365 -0.1365 -0.0889 -0.0889 7.0913 7.0913 10.7064 10.7064 11.2087 11.2087 11.6763 11.6763 11.9496 11.9496 12.2607 12.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4028-0.1488 ( 4973 PWs) bands (ev): -22.7528 -22.7528 -21.8104 -21.8104 -21.0017 -21.0017 -20.9427 -20.9427 -20.9035 -20.9035 -20.1761 -20.1761 -20.1443 -20.1443 -8.3881 -8.3881 -6.5193 -6.5193 -5.7343 -5.7343 -5.6441 -5.6441 -4.6816 -4.6816 -4.5868 -4.5868 -4.4980 -4.4980 -2.6234 -2.6234 -2.4597 -2.4597 -2.2687 -2.2687 -1.9651 -1.9651 -1.8089 -1.8089 -1.2282 -1.2282 -1.0706 -1.0706 -0.9588 -0.9588 -0.9096 -0.9096 -0.8237 -0.8237 -0.6836 -0.6836 -0.2195 -0.2195 -0.1470 -0.1470 -0.0514 -0.0514 6.9799 6.9799 10.1775 10.1775 11.2032 11.2032 11.5270 11.5270 11.9496 11.9496 12.1919 12.1919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0238 0.0272 ( 4961 PWs) bands (ev): -22.7974 -22.7974 -21.7848 -21.7848 -20.9790 -20.9790 -20.9348 -20.9348 -20.9159 -20.9159 -20.1564 -20.1564 -20.1439 -20.1439 -8.4341 -8.4341 -6.5245 -6.5245 -5.7075 -5.7075 -5.6775 -5.6775 -4.6402 -4.6402 -4.5636 -4.5636 -4.5083 -4.5083 -2.6614 -2.6614 -2.5540 -2.5540 -2.3726 -2.3726 -1.8978 -1.8978 -1.8549 -1.8549 -1.0643 -1.0643 -1.0364 -1.0364 -0.9797 -0.9797 -0.9564 -0.9564 -0.7449 -0.7449 -0.5967 -0.5967 -0.2621 -0.2621 -0.2194 -0.2194 0.0504 0.0504 6.4291 6.4291 10.0843 10.0843 11.2369 11.2369 11.4244 11.4244 12.3114 12.3114 12.5452 12.5452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0238 0.2305 ( 4960 PWs) bands (ev): -22.7756 -22.7756 -21.8062 -21.8062 -20.9755 -20.9755 -20.9421 -20.9421 -20.9162 -20.9162 -20.1562 -20.1562 -20.1471 -20.1471 -8.3932 -8.3932 -6.5435 -6.5435 -5.7542 -5.7542 -5.6926 -5.6926 -4.6813 -4.6813 -4.5557 -4.5557 -4.4666 -4.4666 -2.5822 -2.5822 -2.4954 -2.4954 -2.3272 -2.3272 -1.8939 -1.8939 -1.8584 -1.8584 -1.1335 -1.1335 -1.0620 -1.0620 -0.9883 -0.9883 -0.9457 -0.9457 -0.7996 -0.7996 -0.6796 -0.6796 -0.2237 -0.2237 -0.1817 -0.1817 0.0209 0.0209 6.6861 6.6861 10.0941 10.0941 11.1545 11.1545 11.2786 11.2786 12.3037 12.3037 12.7205 12.7205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0238 0.4337 ( 4966 PWs) bands (ev): -22.7471 -22.7471 -21.8233 -21.8233 -20.9899 -20.9899 -20.9485 -20.9485 -20.9061 -20.9061 -20.1717 -20.1717 -20.1441 -20.1441 -8.3649 -8.3649 -6.5391 -6.5391 -5.7584 -5.7584 -5.6886 -5.6886 -4.6551 -4.6551 -4.5757 -4.5757 -4.5039 -4.5039 -2.5950 -2.5950 -2.3932 -2.3932 -2.2791 -2.2791 -1.8913 -1.8913 -1.8431 -1.8431 -1.2600 -1.2600 -1.0828 -1.0828 -0.9827 -0.9827 -0.9344 -0.9344 -0.8414 -0.8414 -0.6989 -0.6989 -0.2067 -0.2067 -0.1373 -0.1373 -0.0428 -0.0428 7.0384 7.0384 10.1080 10.1080 11.0746 11.0746 11.5671 11.5671 11.9584 11.9584 12.4326 12.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0238-0.3793 ( 4973 PWs) bands (ev): -22.7528 -22.7528 -21.8104 -21.8104 -21.0017 -21.0017 -20.9427 -20.9427 -20.9034 -20.9034 -20.1762 -20.1762 -20.1442 -20.1442 -8.3881 -8.3881 -6.5193 -6.5193 -5.7343 -5.7343 -5.6441 -5.6441 -4.6815 -4.6815 -4.5868 -4.5868 -4.4981 -4.4981 -2.6234 -2.6234 -2.4597 -2.4597 -2.2687 -2.2687 -1.9653 -1.9653 -1.8087 -1.8087 -1.2283 -1.2283 -1.0704 -1.0704 -0.9589 -0.9589 -0.9098 -0.9098 -0.8237 -0.8237 -0.6835 -0.6835 -0.2194 -0.2194 -0.1471 -0.1471 -0.0514 -0.0514 6.9799 6.9799 10.1775 10.1775 11.2031 11.2031 11.5270 11.5270 11.9496 11.9496 12.1919 12.1919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0238-0.1760 ( 4964 PWs) bands (ev): -22.7840 -22.7840 -21.7861 -21.7861 -20.9944 -20.9944 -20.9323 -20.9323 -20.9127 -20.9127 -20.1636 -20.1636 -20.1467 -20.1467 -8.4304 -8.4304 -6.5103 -6.5103 -5.7096 -5.7096 -5.6271 -5.6271 -4.6715 -4.6715 -4.6016 -4.6016 -4.4869 -4.4869 -2.6325 -2.6325 -2.4851 -2.4851 -2.4446 -2.4446 -1.9690 -1.9690 -1.8284 -1.8284 -1.0374 -1.0374 -0.9969 -0.9969 -0.9396 -0.9396 -0.9012 -0.9012 -0.8661 -0.8661 -0.6576 -0.6576 -0.2523 -0.2523 -0.1917 -0.1917 0.0101 0.0101 6.6020 6.6020 10.1301 10.1301 11.4343 11.4343 11.5446 11.5446 11.9623 11.9623 12.2024 12.2024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2252 0.0544 ( 4960 PWs) bands (ev): -22.7756 -22.7756 -21.8062 -21.8062 -20.9755 -20.9755 -20.9421 -20.9421 -20.9163 -20.9163 -20.1562 -20.1562 -20.1471 -20.1471 -8.3932 -8.3932 -6.5435 -6.5435 -5.7542 -5.7542 -5.6926 -5.6926 -4.6813 -4.6813 -4.5557 -4.5557 -4.4666 -4.4666 -2.5822 -2.5822 -2.4954 -2.4954 -2.3272 -2.3272 -1.8938 -1.8938 -1.8585 -1.8585 -1.1335 -1.1335 -1.0620 -1.0620 -0.9882 -0.9882 -0.9457 -0.9457 -0.7996 -0.7996 -0.6796 -0.6796 -0.2238 -0.2238 -0.1816 -0.1816 0.0209 0.0209 6.6861 6.6861 10.0941 10.0941 11.1546 11.1546 11.2786 11.2786 12.3037 12.3037 12.7205 12.7205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2252 0.2577 ( 4955 PWs) bands (ev): -22.7559 -22.7559 -21.8197 -21.8197 -20.9742 -20.9742 -20.9402 -20.9402 -20.9290 -20.9290 -20.1540 -20.1540 -20.1537 -20.1537 -8.3341 -8.3341 -6.5648 -6.5648 -5.7795 -5.7795 -5.7329 -5.7329 -4.6918 -4.6918 -4.5478 -4.5478 -4.4661 -4.4661 -2.4825 -2.4825 -2.4800 -2.4800 -2.3989 -2.3989 -1.8421 -1.8421 -1.8401 -1.8401 -1.1429 -1.1429 -1.0304 -1.0304 -1.0216 -1.0216 -0.9349 -0.9349 -0.8300 -0.8300 -0.7995 -0.7995 -0.1762 -0.1762 -0.1475 -0.1475 -0.0029 -0.0029 6.9203 6.9203 10.3377 10.3377 10.9804 10.9804 11.0558 11.0558 12.4844 12.4857 12.5234 12.5235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2252 0.4609 ( 4965 PWs) bands (ev): -22.7347 -22.7347 -21.8185 -21.8185 -20.9957 -20.9957 -20.9500 -20.9500 -20.9150 -20.9150 -20.1759 -20.1759 -20.1498 -20.1498 -8.3079 -8.3079 -6.5572 -6.5572 -5.7742 -5.7742 -5.7168 -5.7168 -4.7119 -4.7119 -4.5528 -4.5528 -4.4584 -4.4584 -2.5483 -2.5483 -2.5146 -2.5146 -2.2632 -2.2632 -1.8549 -1.8549 -1.8387 -1.8387 -1.1884 -1.1884 -1.0412 -1.0412 -0.9947 -0.9947 -0.9379 -0.9379 -0.8285 -0.8285 -0.8193 -0.8193 -0.1763 -0.1763 -0.1213 -0.1213 -0.0626 -0.0626 7.1675 7.1675 10.3881 10.3881 11.1191 11.1191 11.4748 11.4748 11.9859 11.9859 12.0720 12.0720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2252-0.3520 ( 4967 PWs) bands (ev): -22.7423 -22.7423 -21.8025 -21.8025 -21.0111 -21.0111 -20.9425 -20.9425 -20.9093 -20.9093 -20.1828 -20.1828 -20.1495 -20.1495 -8.3508 -8.3508 -6.5319 -6.5319 -5.7334 -5.7334 -5.6896 -5.6896 -4.6679 -4.6679 -4.5469 -4.5469 -4.5042 -4.5042 -2.5734 -2.5734 -2.5361 -2.5361 -2.2548 -2.2548 -1.9128 -1.9128 -1.8709 -1.8709 -1.1903 -1.1903 -1.0085 -1.0085 -0.9750 -0.9750 -0.9215 -0.9215 -0.8069 -0.8069 -0.7793 -0.7793 -0.1977 -0.1977 -0.1419 -0.1419 -0.0817 -0.0817 7.0574 7.0574 10.4260 10.4260 11.3845 11.3845 11.5418 11.5418 11.8803 11.8803 11.9892 11.9892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2252-0.1488 ( 4965 PWs) bands (ev): -22.7675 -22.7675 -21.7951 -21.7951 -20.9976 -20.9976 -20.9315 -20.9315 -20.9176 -20.9176 -20.1645 -20.1645 -20.1533 -20.1533 -8.4022 -8.4022 -6.5242 -6.5242 -5.7158 -5.7158 -5.6804 -5.6804 -4.6586 -4.6586 -4.5550 -4.5550 -4.4932 -4.4932 -2.5327 -2.5327 -2.4653 -2.4653 -2.4292 -2.4292 -1.9601 -1.9601 -1.8949 -1.8949 -1.0306 -1.0306 -1.0078 -1.0078 -0.9604 -0.9604 -0.8717 -0.8717 -0.8572 -0.8572 -0.7912 -0.7912 -0.2156 -0.2156 -0.1840 -0.1840 -0.0259 -0.0259 6.7654 6.7654 10.1643 10.1643 11.4392 11.4392 11.6353 11.6353 12.0235 12.0235 12.2679 12.2679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4266 0.0816 ( 4966 PWs) bands (ev): -22.7471 -22.7471 -21.8233 -21.8233 -20.9897 -20.9897 -20.9512 -20.9512 -20.9036 -20.9036 -20.1717 -20.1717 -20.1443 -20.1443 -8.3648 -8.3648 -6.5390 -6.5390 -5.7565 -5.7565 -5.6896 -5.6896 -4.6804 -4.6804 -4.5693 -4.5693 -4.4855 -4.4855 -2.5881 -2.5881 -2.4056 -2.4056 -2.2630 -2.2630 -1.9058 -1.9058 -1.8475 -1.8475 -1.2448 -1.2448 -1.0776 -1.0776 -0.9946 -0.9946 -0.9418 -0.9418 -0.8348 -0.8348 -0.6972 -0.6972 -0.2254 -0.2254 -0.1226 -0.1226 -0.0403 -0.0403 7.0385 7.0385 10.1285 10.1285 10.9691 10.9691 11.7831 11.7831 11.8114 11.8114 12.4758 12.4758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4266 0.2849 ( 4965 PWs) bands (ev): -22.7347 -22.7347 -21.8185 -21.8185 -20.9957 -20.9957 -20.9500 -20.9500 -20.9150 -20.9150 -20.1759 -20.1759 -20.1498 -20.1498 -8.3079 -8.3079 -6.5572 -6.5572 -5.7741 -5.7741 -5.7168 -5.7168 -4.7119 -4.7119 -4.5527 -4.5527 -4.4583 -4.4583 -2.5482 -2.5482 -2.5147 -2.5147 -2.2632 -2.2632 -1.8548 -1.8548 -1.8388 -1.8388 -1.1885 -1.1885 -1.0413 -1.0413 -0.9947 -0.9947 -0.9378 -0.9378 -0.8285 -0.8285 -0.8193 -0.8193 -0.1764 -0.1764 -0.1212 -0.1212 -0.0627 -0.0627 7.1675 7.1675 10.3881 10.3881 11.1191 11.1191 11.4748 11.4748 11.9859 11.9859 12.0720 12.0720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4266 0.4881 ( 4947 PWs) bands (ev): -22.7191 -22.7191 -21.8034 -21.8034 -21.0184 -21.0184 -20.9553 -20.9553 -20.9098 -20.9098 -20.1864 -20.1864 -20.1608 -20.1608 -8.2618 -8.2618 -6.5803 -6.5803 -5.8051 -5.8051 -5.7480 -5.7480 -4.6559 -4.6559 -4.5191 -4.5191 -4.4306 -4.4306 -2.6249 -2.6249 -2.4586 -2.4586 -2.1885 -2.1885 -1.9114 -1.9114 -1.8374 -1.8374 -1.2405 -1.2405 -1.1046 -1.1046 -0.9513 -0.9513 -0.9197 -0.9197 -0.8928 -0.8928 -0.7338 -0.7338 -0.1873 -0.1873 -0.1381 -0.1381 -0.0940 -0.0940 7.2291 7.2291 10.9300 10.9300 11.3604 11.3604 11.5608 11.5608 11.7719 11.7719 12.1049 12.1049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4266-0.3248 ( 4958 PWs) bands (ev): -22.7222 -22.7222 -21.7987 -21.7987 -21.0249 -21.0249 -20.9494 -20.9494 -20.9071 -20.9071 -20.1889 -20.1889 -20.1616 -20.1616 -8.2930 -8.2930 -6.5745 -6.5745 -5.8104 -5.8104 -5.7340 -5.7340 -4.6057 -4.6057 -4.4981 -4.4981 -4.4387 -4.4387 -2.5510 -2.5510 -2.4784 -2.4784 -2.1922 -2.1922 -1.9847 -1.9847 -1.8473 -1.8473 -1.2753 -1.2753 -1.1093 -1.1093 -0.9433 -0.9433 -0.9204 -0.9204 -0.8797 -0.8797 -0.6888 -0.6888 -0.2078 -0.2078 -0.1578 -0.1578 -0.1077 -0.1077 7.1333 7.1333 10.9130 10.9130 11.3248 11.3248 11.7650 11.7650 11.8499 11.8499 12.1719 12.1719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4266-0.1216 ( 4960 PWs) bands (ev): -22.7395 -22.7395 -21.8114 -21.8114 -21.0061 -21.0061 -20.9406 -20.9406 -20.9107 -20.9107 -20.1727 -20.1727 -20.1579 -20.1579 -8.3557 -8.3557 -6.5503 -6.5503 -5.7844 -5.7844 -5.6941 -5.6941 -4.6280 -4.6280 -4.5535 -4.5535 -4.4406 -4.4406 -2.5158 -2.5158 -2.4069 -2.4069 -2.2750 -2.2750 -1.9969 -1.9969 -1.8962 -1.8962 -1.2460 -1.2460 -1.0143 -1.0143 -0.9853 -0.9853 -0.9180 -0.9180 -0.8257 -0.8257 -0.7678 -0.7678 -0.2048 -0.2048 -0.1419 -0.1419 -0.0911 -0.0911 7.0171 7.0171 10.3550 10.3550 11.2112 11.2112 11.7185 11.7185 11.9973 11.9973 12.4601 12.4601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3790-0.0272 ( 4973 PWs) bands (ev): -22.7528 -22.7528 -21.8104 -21.8104 -21.0013 -21.0013 -20.9447 -20.9447 -20.9017 -20.9017 -20.1757 -20.1757 -20.1447 -20.1447 -8.3881 -8.3881 -6.5190 -6.5190 -5.7315 -5.7315 -5.6473 -5.6473 -4.6618 -4.6618 -4.5786 -4.5786 -4.5301 -4.5301 -2.6169 -2.6169 -2.4775 -2.4775 -2.2555 -2.2555 -1.9496 -1.9496 -1.8176 -1.8176 -1.2090 -1.2090 -1.0415 -1.0415 -0.9867 -0.9867 -0.9433 -0.9433 -0.8120 -0.8120 -0.6889 -0.6889 -0.2421 -0.2421 -0.1231 -0.1231 -0.0507 -0.0507 6.9827 6.9827 10.1856 10.1856 11.1552 11.1552 11.5947 11.5947 11.8752 11.8752 12.2623 12.2623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3790 0.1760 ( 4967 PWs) bands (ev): -22.7423 -22.7423 -21.8025 -21.8025 -21.0111 -21.0111 -20.9424 -20.9424 -20.9094 -20.9094 -20.1828 -20.1828 -20.1494 -20.1494 -8.3508 -8.3508 -6.5319 -6.5319 -5.7334 -5.7334 -5.6896 -5.6896 -4.6680 -4.6680 -4.5468 -4.5468 -4.5042 -4.5042 -2.5733 -2.5733 -2.5362 -2.5362 -2.2548 -2.2548 -1.9128 -1.9128 -1.8709 -1.8709 -1.1903 -1.1903 -1.0086 -1.0086 -0.9749 -0.9749 -0.9214 -0.9214 -0.8068 -0.8068 -0.7793 -0.7793 -0.1978 -0.1978 -0.1417 -0.1417 -0.0818 -0.0818 7.0574 7.0574 10.4260 10.4260 11.3845 11.3845 11.5418 11.5418 11.8803 11.8803 11.9892 11.9892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3790 0.3793 ( 4958 PWs) bands (ev): -22.7222 -22.7222 -21.7987 -21.7987 -21.0249 -21.0249 -20.9500 -20.9500 -20.9064 -20.9064 -20.1881 -20.1881 -20.1625 -20.1625 -8.2929 -8.2929 -6.5742 -6.5742 -5.8025 -5.8025 -5.7430 -5.7430 -4.6230 -4.6230 -4.4846 -4.4846 -4.4322 -4.4322 -2.5605 -2.5605 -2.4711 -2.4711 -2.2124 -2.2124 -1.9578 -1.9578 -1.8503 -1.8503 -1.2779 -1.2779 -1.1090 -1.1090 -0.9440 -0.9440 -0.9174 -0.9174 -0.8818 -0.8818 -0.6899 -0.6899 -0.2070 -0.2070 -0.1633 -0.1633 -0.1034 -0.1034 7.1334 7.1334 10.9287 10.9287 11.3165 11.3165 11.7552 11.7552 11.8858 11.8858 12.1183 12.1183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3790-0.4337 ( 4954 PWs) bands (ev): -22.7204 -22.7204 -21.8045 -21.8045 -21.0209 -21.0209 -20.9502 -20.9502 -20.9065 -20.9065 -20.1822 -20.1822 -20.1674 -20.1674 -8.2965 -8.2965 -6.5836 -6.5836 -5.8162 -5.8162 -5.7632 -5.7632 -4.5820 -4.5820 -4.4648 -4.4648 -4.4354 -4.4354 -2.4893 -2.4893 -2.4310 -2.4310 -2.2319 -2.2319 -1.9899 -1.9899 -1.8809 -1.8809 -1.2315 -1.2315 -1.1850 -1.1850 -0.9505 -0.9505 -0.9312 -0.9312 -0.8796 -0.8796 -0.6811 -0.6811 -0.2090 -0.2090 -0.1653 -0.1653 -0.1102 -0.1102 7.1030 7.1030 10.8877 10.8877 11.2843 11.2843 11.6039 11.6039 12.1399 12.1399 12.5155 12.5156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3790-0.2305 ( 4960 PWs) bands (ev): -22.7395 -22.7395 -21.8114 -21.8114 -21.0061 -21.0061 -20.9397 -20.9397 -20.9115 -20.9115 -20.1717 -20.1717 -20.1589 -20.1589 -8.3557 -8.3557 -6.5502 -6.5502 -5.7832 -5.7832 -5.6955 -5.6955 -4.6226 -4.6226 -4.5226 -4.5226 -4.4794 -4.4794 -2.5198 -2.5198 -2.4146 -2.4146 -2.2727 -2.2727 -1.9834 -1.9834 -1.8878 -1.8878 -1.2454 -1.2454 -1.0057 -1.0057 -0.9834 -0.9834 -0.9375 -0.9375 -0.8290 -0.8290 -0.7683 -0.7683 -0.2133 -0.2133 -0.1303 -0.1303 -0.0924 -0.0924 7.0186 7.0186 10.3609 10.3609 11.2088 11.2088 11.7249 11.7249 11.9940 11.9940 12.3957 12.3957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1776 0.0000 ( 4964 PWs) bands (ev): -22.7840 -22.7840 -21.7861 -21.7861 -20.9944 -20.9944 -20.9322 -20.9322 -20.9128 -20.9128 -20.1636 -20.1636 -20.1467 -20.1467 -8.4304 -8.4304 -6.5103 -6.5103 -5.7096 -5.7096 -5.6271 -5.6271 -4.6715 -4.6715 -4.6015 -4.6015 -4.4869 -4.4869 -2.6325 -2.6325 -2.4850 -2.4850 -2.4447 -2.4447 -1.9690 -1.9690 -1.8285 -1.8285 -1.0375 -1.0375 -0.9968 -0.9968 -0.9396 -0.9396 -0.9013 -0.9013 -0.8661 -0.8661 -0.6576 -0.6576 -0.2523 -0.2523 -0.1916 -0.1916 0.0101 0.0101 6.6020 6.6020 10.1301 10.1301 11.4343 11.4343 11.5446 11.5446 11.9622 11.9623 12.2025 12.2025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1776 0.2032 ( 4965 PWs) bands (ev): -22.7675 -22.7675 -21.7951 -21.7951 -20.9976 -20.9976 -20.9315 -20.9315 -20.9176 -20.9176 -20.1645 -20.1645 -20.1533 -20.1533 -8.4022 -8.4022 -6.5242 -6.5242 -5.7158 -5.7158 -5.6804 -5.6804 -4.6586 -4.6586 -4.5549 -4.5549 -4.4932 -4.4932 -2.5326 -2.5326 -2.4653 -2.4653 -2.4292 -2.4292 -1.9601 -1.9601 -1.8949 -1.8949 -1.0307 -1.0307 -1.0078 -1.0078 -0.9603 -0.9603 -0.8718 -0.8718 -0.8571 -0.8571 -0.7912 -0.7912 -0.2156 -0.2156 -0.1840 -0.1840 -0.0259 -0.0259 6.7654 6.7654 10.1643 10.1643 11.4392 11.4392 11.6353 11.6353 12.0235 12.0235 12.2679 12.2679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1776 0.4065 ( 4960 PWs) bands (ev): -22.7395 -22.7395 -21.8114 -21.8114 -21.0061 -21.0061 -20.9398 -20.9398 -20.9114 -20.9114 -20.1716 -20.1716 -20.1590 -20.1590 -8.3557 -8.3557 -6.5502 -6.5502 -5.7832 -5.7832 -5.6955 -5.6955 -4.6226 -4.6226 -4.5226 -4.5226 -4.4793 -4.4793 -2.5198 -2.5198 -2.4146 -2.4146 -2.2727 -2.2727 -1.9833 -1.9833 -1.8879 -1.8879 -1.2453 -1.2453 -1.0058 -1.0058 -0.9833 -0.9833 -0.9376 -0.9376 -0.8290 -0.8290 -0.7682 -0.7682 -0.2132 -0.2132 -0.1304 -0.1304 -0.0924 -0.0924 7.0186 7.0186 10.3609 10.3609 11.2088 11.2088 11.7249 11.7249 11.9940 11.9940 12.3957 12.3957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1776-0.4065 ( 4960 PWs) bands (ev): -22.7395 -22.7395 -21.8114 -21.8114 -21.0061 -21.0061 -20.9407 -20.9407 -20.9106 -20.9106 -20.1728 -20.1728 -20.1578 -20.1578 -8.3557 -8.3557 -6.5503 -6.5503 -5.7844 -5.7844 -5.6941 -5.6941 -4.6280 -4.6280 -4.5534 -4.5534 -4.4407 -4.4407 -2.5158 -2.5158 -2.4069 -2.4069 -2.2751 -2.2751 -1.9969 -1.9969 -1.8962 -1.8962 -1.2460 -1.2460 -1.0141 -1.0141 -0.9854 -0.9854 -0.9182 -0.9182 -0.8257 -0.8257 -0.7677 -0.7677 -0.2048 -0.2048 -0.1420 -0.1420 -0.0911 -0.0911 7.0171 7.0171 10.3550 10.3550 11.2111 11.2111 11.7185 11.7185 11.9973 11.9973 12.4601 12.4601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1776-0.2032 ( 4965 PWs) bands (ev): -22.7675 -22.7675 -21.7950 -21.7950 -20.9976 -20.9976 -20.9316 -20.9316 -20.9176 -20.9176 -20.1647 -20.1647 -20.1531 -20.1531 -8.4022 -8.4022 -6.5242 -6.5242 -5.7158 -5.7158 -5.6804 -5.6804 -4.6584 -4.6584 -4.5550 -4.5550 -4.4933 -4.4933 -2.5326 -2.5326 -2.4654 -2.4654 -2.4292 -2.4292 -1.9603 -1.9603 -1.8947 -1.8947 -1.0306 -1.0306 -1.0077 -1.0077 -0.9605 -0.9605 -0.8718 -0.8718 -0.8572 -0.8572 -0.7911 -0.7911 -0.2156 -0.2156 -0.1839 -0.1839 -0.0259 -0.0259 6.7654 6.7654 10.1643 10.1643 11.4392 11.4392 11.6353 11.6353 12.0235 12.0235 12.2679 12.2679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0476 0.0544 ( 4974 PWs) bands (ev): -22.7613 -22.7613 -21.8242 -21.8242 -20.9829 -20.9829 -20.9405 -20.9405 -20.9031 -20.9031 -20.1717 -20.1717 -20.1392 -20.1392 -8.4195 -8.4195 -6.4991 -6.4991 -5.6987 -5.6987 -5.6009 -5.6009 -4.7249 -4.7249 -4.6251 -4.6251 -4.5742 -4.5742 -2.6582 -2.6582 -2.3594 -2.3594 -2.2657 -2.2657 -1.8551 -1.8551 -1.7981 -1.7981 -1.2918 -1.2918 -1.1346 -1.1346 -0.9943 -0.9943 -0.9221 -0.9221 -0.8511 -0.8511 -0.6066 -0.6066 -0.2340 -0.2340 -0.1401 -0.1401 -0.0102 -0.0102 6.9494 6.9494 9.9221 9.9221 10.9388 10.9388 11.6143 11.6143 11.9761 11.9761 12.3499 12.3499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0476 0.2577 ( 4966 PWs) bands (ev): -22.7471 -22.7471 -21.8233 -21.8233 -20.9897 -20.9897 -20.9511 -20.9511 -20.9036 -20.9036 -20.1718 -20.1718 -20.1442 -20.1442 -8.3648 -8.3648 -6.5390 -6.5390 -5.7566 -5.7566 -5.6896 -5.6896 -4.6804 -4.6804 -4.5692 -4.5692 -4.4857 -4.4857 -2.5880 -2.5880 -2.4057 -2.4057 -2.2629 -2.2629 -1.9059 -1.9059 -1.8474 -1.8474 -1.2448 -1.2448 -1.0776 -1.0776 -0.9946 -0.9946 -0.9419 -0.9419 -0.8348 -0.8348 -0.6971 -0.6971 -0.2254 -0.2254 -0.1227 -0.1227 -0.0403 -0.0403 7.0385 7.0385 10.1285 10.1285 10.9691 10.9691 11.7831 11.7831 11.8114 11.8114 12.4758 12.4758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0476 0.4609 ( 4957 PWs) bands (ev): -22.7292 -22.7292 -21.8090 -21.8090 -21.0149 -21.0149 -20.9660 -20.9660 -20.8956 -20.8956 -20.1819 -20.1819 -20.1473 -20.1473 -8.2956 -8.2956 -6.5868 -6.5868 -5.8414 -5.8414 -5.7531 -5.7531 -4.5768 -4.5768 -4.4869 -4.4869 -4.4135 -4.4135 -2.5999 -2.5999 -2.5377 -2.5377 -2.1871 -2.1871 -1.9696 -1.9696 -1.8387 -1.8387 -1.2225 -1.2225 -1.1341 -1.1341 -0.9863 -0.9863 -0.9038 -0.9038 -0.7836 -0.7836 -0.7173 -0.7173 -0.2375 -0.2375 -0.1291 -0.1291 -0.0864 -0.0864 7.1220 7.1220 10.6651 10.6651 11.1905 11.1905 11.5502 11.5502 12.0199 12.0199 12.4500 12.4500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0476-0.3520 ( 4968 PWs) bands (ev): -22.7329 -22.7329 -21.8005 -21.8005 -21.0232 -21.0232 -20.9614 -20.9614 -20.8943 -20.8943 -20.1849 -20.1849 -20.1472 -20.1472 -8.3110 -8.3110 -6.5731 -6.5731 -5.8171 -5.8171 -5.7418 -5.7418 -4.5935 -4.5935 -4.4780 -4.4780 -4.4176 -4.4176 -2.6394 -2.6394 -2.5503 -2.5503 -2.1883 -2.1883 -1.9966 -1.9966 -1.8160 -1.8160 -1.2650 -1.2650 -1.0823 -1.0823 -0.9730 -0.9730 -0.8964 -0.8964 -0.7712 -0.7712 -0.7010 -0.7010 -0.2487 -0.2487 -0.1366 -0.1366 -0.0888 -0.0888 7.0913 7.0913 10.7064 10.7064 11.2087 11.2087 11.6763 11.6763 11.9496 11.9496 12.2607 12.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0476-0.1488 ( 4973 PWs) bands (ev): -22.7528 -22.7528 -21.8104 -21.8104 -21.0013 -21.0013 -20.9447 -20.9447 -20.9017 -20.9017 -20.1758 -20.1758 -20.1446 -20.1446 -8.3881 -8.3881 -6.5190 -6.5190 -5.7315 -5.7315 -5.6473 -5.6473 -4.6618 -4.6618 -4.5786 -4.5786 -4.5302 -4.5302 -2.6169 -2.6169 -2.4776 -2.4776 -2.2555 -2.2555 -1.9496 -1.9496 -1.8175 -1.8175 -1.2090 -1.2090 -1.0416 -1.0416 -0.9867 -0.9867 -0.9433 -0.9433 -0.8120 -0.8120 -0.6888 -0.6888 -0.2421 -0.2421 -0.1231 -0.1231 -0.0507 -0.0507 6.9827 6.9827 10.1856 10.1856 11.1552 11.1552 11.5947 11.5947 11.8752 11.8752 12.2623 12.2623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2490 0.0816 ( 4966 PWs) bands (ev): -22.7471 -22.7471 -21.8233 -21.8233 -20.9900 -20.9900 -20.9482 -20.9482 -20.9063 -20.9063 -20.1719 -20.1719 -20.1440 -20.1440 -8.3649 -8.3649 -6.5391 -6.5391 -5.7584 -5.7584 -5.6886 -5.6886 -4.6551 -4.6551 -4.5758 -4.5758 -4.5038 -4.5038 -2.5950 -2.5950 -2.3932 -2.3932 -2.2792 -2.2792 -1.8913 -1.8913 -1.8431 -1.8431 -1.2600 -1.2600 -1.0829 -1.0829 -0.9826 -0.9826 -0.9343 -0.9343 -0.8414 -0.8414 -0.6989 -0.6989 -0.2068 -0.2068 -0.1372 -0.1372 -0.0428 -0.0428 7.0384 7.0384 10.1080 10.1080 11.0745 11.0745 11.5671 11.5671 11.9584 11.9584 12.4326 12.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2490 0.2849 ( 4965 PWs) bands (ev): -22.7347 -22.7347 -21.8185 -21.8185 -20.9958 -20.9958 -20.9498 -20.9498 -20.9151 -20.9151 -20.1760 -20.1760 -20.1496 -20.1496 -8.3079 -8.3079 -6.5572 -6.5572 -5.7741 -5.7741 -5.7168 -5.7168 -4.7120 -4.7120 -4.5528 -4.5528 -4.4582 -4.4582 -2.5482 -2.5482 -2.5146 -2.5146 -2.2632 -2.2632 -1.8550 -1.8550 -1.8386 -1.8386 -1.1885 -1.1885 -1.0413 -1.0413 -0.9947 -0.9947 -0.9379 -0.9379 -0.8285 -0.8285 -0.8192 -0.8192 -0.1764 -0.1764 -0.1213 -0.1213 -0.0626 -0.0626 7.1675 7.1675 10.3881 10.3881 11.1191 11.1191 11.4748 11.4748 11.9859 11.9859 12.0720 12.0720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2490 0.4881 ( 4947 PWs) bands (ev): -22.7191 -22.7191 -21.8034 -21.8034 -21.0184 -21.0184 -20.9552 -20.9552 -20.9098 -20.9098 -20.1866 -20.1866 -20.1606 -20.1606 -8.2618 -8.2618 -6.5803 -6.5803 -5.8050 -5.8050 -5.7480 -5.7480 -4.6559 -4.6559 -4.5191 -4.5191 -4.4306 -4.4306 -2.6250 -2.6250 -2.4585 -2.4585 -2.1885 -2.1885 -1.9116 -1.9116 -1.8373 -1.8373 -1.2406 -1.2406 -1.1046 -1.1046 -0.9514 -0.9514 -0.9198 -0.9198 -0.8927 -0.8927 -0.7338 -0.7338 -0.1873 -0.1873 -0.1381 -0.1381 -0.0939 -0.0939 7.2291 7.2291 10.9300 10.9300 11.3604 11.3604 11.5608 11.5608 11.7719 11.7719 12.1049 12.1049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2490-0.3248 ( 4958 PWs) bands (ev): -22.7222 -22.7222 -21.7987 -21.7987 -21.0250 -21.0250 -20.9499 -20.9499 -20.9064 -20.9064 -20.1882 -20.1882 -20.1624 -20.1624 -8.2929 -8.2929 -6.5742 -6.5742 -5.8025 -5.8025 -5.7429 -5.7429 -4.6228 -4.6228 -4.4847 -4.4847 -4.4323 -4.4323 -2.5605 -2.5605 -2.4710 -2.4710 -2.2125 -2.2125 -1.9579 -1.9579 -1.8502 -1.8502 -1.2779 -1.2779 -1.1090 -1.1090 -0.9439 -0.9439 -0.9174 -0.9174 -0.8818 -0.8818 -0.6899 -0.6899 -0.2071 -0.2071 -0.1633 -0.1633 -0.1033 -0.1033 7.1334 7.1334 10.9287 10.9287 11.3165 11.3165 11.7552 11.7552 11.8858 11.8858 12.1182 12.1183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2490-0.1216 ( 4960 PWs) bands (ev): -22.7395 -22.7395 -21.8114 -21.8114 -21.0061 -21.0061 -20.9396 -20.9396 -20.9116 -20.9116 -20.1718 -20.1718 -20.1588 -20.1588 -8.3557 -8.3557 -6.5502 -6.5502 -5.7832 -5.7832 -5.6955 -5.6955 -4.6224 -4.6224 -4.5227 -4.5227 -4.4794 -4.4794 -2.5197 -2.5197 -2.4147 -2.4147 -2.2727 -2.2727 -1.9834 -1.9834 -1.8877 -1.8877 -1.2454 -1.2454 -1.0058 -1.0058 -0.9834 -0.9834 -0.9376 -0.9376 -0.8289 -0.8289 -0.7683 -0.7683 -0.2133 -0.2133 -0.1304 -0.1304 -0.0924 -0.0924 7.0186 7.0186 10.3609 10.3609 11.2088 11.2088 11.7249 11.7249 11.9940 11.9940 12.3957 12.3957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4504 0.1089 ( 4957 PWs) bands (ev): -22.7292 -22.7292 -21.8090 -21.8090 -21.0150 -21.0150 -20.9659 -20.9659 -20.8956 -20.8956 -20.1819 -20.1819 -20.1473 -20.1473 -8.2956 -8.2956 -6.5868 -6.5868 -5.8414 -5.8414 -5.7531 -5.7531 -4.5768 -4.5768 -4.4870 -4.4870 -4.4134 -4.4134 -2.5999 -2.5999 -2.5377 -2.5377 -2.1871 -2.1871 -1.9696 -1.9696 -1.8387 -1.8387 -1.2225 -1.2225 -1.1341 -1.1341 -0.9863 -0.9863 -0.9038 -0.9038 -0.7834 -0.7834 -0.7175 -0.7175 -0.2375 -0.2375 -0.1291 -0.1291 -0.0864 -0.0864 7.1220 7.1220 10.6651 10.6651 11.1905 11.1905 11.5502 11.5502 12.0199 12.0199 12.4500 12.4500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4504 0.3121 ( 4947 PWs) bands (ev): -22.7191 -22.7191 -21.8034 -21.8034 -21.0184 -21.0184 -20.9551 -20.9551 -20.9099 -20.9099 -20.1866 -20.1866 -20.1606 -20.1606 -8.2618 -8.2618 -6.5803 -6.5803 -5.8050 -5.8050 -5.7480 -5.7480 -4.6560 -4.6560 -4.5192 -4.5192 -4.4305 -4.4305 -2.6250 -2.6250 -2.4585 -2.4585 -2.1885 -2.1885 -1.9116 -1.9116 -1.8373 -1.8373 -1.2406 -1.2406 -1.1046 -1.1046 -0.9514 -0.9514 -0.9197 -0.9197 -0.8926 -0.8926 -0.7339 -0.7339 -0.1873 -0.1873 -0.1382 -0.1382 -0.0939 -0.0939 7.2291 7.2291 10.9300 10.9300 11.3604 11.3604 11.5608 11.5608 11.7719 11.7719 12.1049 12.1049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4504 0.5153 ( 4945 PWs) bands (ev): -22.7036 -22.7036 -21.7952 -21.7952 -21.0290 -21.0290 -20.9364 -20.9364 -20.9227 -20.9227 -20.1901 -20.1901 -20.1898 -20.1898 -8.2420 -8.2420 -6.5741 -6.5741 -5.7681 -5.7681 -5.7344 -5.7344 -4.7464 -4.7464 -4.5055 -4.5055 -4.4413 -4.4413 -2.5549 -2.5549 -2.2578 -2.2578 -2.2390 -2.2390 -1.8800 -1.8800 -1.8511 -1.8511 -1.2831 -1.2831 -1.2451 -1.2451 -1.0988 -1.0988 -0.8917 -0.8917 -0.8751 -0.8751 -0.6558 -0.6558 -0.2165 -0.2165 -0.1320 -0.1320 -0.1079 -0.1079 7.2722 7.2722 11.2751 11.2751 11.4704 11.4704 11.4975 11.4975 12.1435 12.1435 12.2226 12.2226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4504-0.2976 ( 4941 PWs) bands (ev): -22.7045 -22.7045 -21.7959 -21.7959 -21.0303 -21.0303 -20.9340 -20.9340 -20.9201 -20.9201 -20.1942 -20.1942 -20.1873 -20.1873 -8.2639 -8.2639 -6.5767 -6.5767 -5.7884 -5.7884 -5.7332 -5.7332 -4.6727 -4.6727 -4.4930 -4.4930 -4.4475 -4.4475 -2.4600 -2.4600 -2.2855 -2.2855 -2.2587 -2.2587 -1.8976 -1.8976 -1.8623 -1.8623 -1.3048 -1.3048 -1.2462 -1.2462 -1.1500 -1.1500 -0.8879 -0.8879 -0.8694 -0.8694 -0.6115 -0.6115 -0.2447 -0.2447 -0.1428 -0.1428 -0.1185 -0.1185 7.1920 7.1920 11.2706 11.2706 11.3924 11.3924 11.5909 11.5909 12.0390 12.0390 12.6067 12.6068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4504-0.0944 ( 4954 PWs) bands (ev): -22.7204 -22.7204 -21.8045 -21.8045 -21.0210 -21.0210 -20.9501 -20.9501 -20.9067 -20.9067 -20.1824 -20.1824 -20.1672 -20.1672 -8.2965 -8.2965 -6.5836 -6.5836 -5.8162 -5.8162 -5.7632 -5.7632 -4.5819 -4.5819 -4.4648 -4.4648 -4.4354 -4.4354 -2.4893 -2.4893 -2.4309 -2.4309 -2.2320 -2.2320 -1.9901 -1.9901 -1.8807 -1.8807 -1.2315 -1.2315 -1.1850 -1.1850 -0.9504 -0.9504 -0.9314 -0.9314 -0.8794 -0.8794 -0.6811 -0.6811 -0.2090 -0.2090 -0.1654 -0.1654 -0.1102 -0.1102 7.1030 7.1030 10.8876 10.8876 11.2843 11.2843 11.6039 11.6039 12.1399 12.1399 12.5156 12.5156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3552 0.0000 ( 4968 PWs) bands (ev): -22.7329 -22.7329 -21.8005 -21.8005 -21.0232 -21.0232 -20.9613 -20.9613 -20.8944 -20.8944 -20.1849 -20.1849 -20.1472 -20.1472 -8.3110 -8.3110 -6.5731 -6.5731 -5.8171 -5.8171 -5.7418 -5.7418 -4.5935 -4.5935 -4.4779 -4.4779 -4.4177 -4.4177 -2.6394 -2.6394 -2.5502 -2.5502 -2.1883 -2.1883 -1.9966 -1.9966 -1.8160 -1.8160 -1.2651 -1.2651 -1.0823 -1.0823 -0.9730 -0.9730 -0.8964 -0.8964 -0.7711 -0.7711 -0.7012 -0.7012 -0.2487 -0.2487 -0.1366 -0.1366 -0.0888 -0.0888 7.0913 7.0913 10.7064 10.7064 11.2087 11.2087 11.6762 11.6762 11.9496 11.9496 12.2607 12.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3552 0.2032 ( 4958 PWs) bands (ev): -22.7222 -22.7222 -21.7987 -21.7987 -21.0249 -21.0249 -20.9492 -20.9492 -20.9072 -20.9072 -20.1891 -20.1891 -20.1614 -20.1614 -8.2930 -8.2930 -6.5745 -6.5745 -5.8104 -5.8104 -5.7340 -5.7340 -4.6056 -4.6056 -4.4982 -4.4982 -4.4388 -4.4388 -2.5510 -2.5510 -2.4784 -2.4784 -2.1923 -2.1923 -1.9849 -1.9849 -1.8472 -1.8472 -1.2754 -1.2754 -1.1093 -1.1093 -0.9431 -0.9431 -0.9207 -0.9207 -0.8795 -0.8795 -0.6888 -0.6888 -0.2078 -0.2078 -0.1579 -0.1579 -0.1076 -0.1076 7.1333 7.1333 10.9130 10.9130 11.3248 11.3248 11.7650 11.7650 11.8499 11.8499 12.1719 12.1719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3552 0.4065 ( 4941 PWs) bands (ev): -22.7045 -22.7045 -21.7959 -21.7959 -21.0303 -21.0303 -20.9340 -20.9340 -20.9201 -20.9201 -20.1943 -20.1943 -20.1873 -20.1873 -8.2639 -8.2639 -6.5767 -6.5767 -5.7884 -5.7884 -5.7332 -5.7332 -4.6728 -4.6728 -4.4930 -4.4930 -4.4475 -4.4475 -2.4600 -2.4600 -2.2856 -2.2856 -2.2587 -2.2587 -1.8976 -1.8976 -1.8623 -1.8623 -1.3048 -1.3048 -1.2462 -1.2462 -1.1500 -1.1500 -0.8878 -0.8878 -0.8695 -0.8695 -0.6115 -0.6115 -0.2446 -0.2446 -0.1428 -0.1428 -0.1185 -0.1185 7.1920 7.1920 11.2706 11.2706 11.3924 11.3924 11.5909 11.5909 12.0390 12.0390 12.6068 12.6068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3552-0.4065 ( 4941 PWs) bands (ev): -22.7045 -22.7045 -21.7959 -21.7959 -21.0303 -21.0303 -20.9339 -20.9339 -20.9201 -20.9201 -20.1944 -20.1944 -20.1872 -20.1872 -8.2639 -8.2639 -6.5767 -6.5767 -5.7884 -5.7884 -5.7332 -5.7332 -4.6728 -4.6728 -4.4931 -4.4931 -4.4475 -4.4475 -2.4600 -2.4600 -2.2855 -2.2855 -2.2587 -2.2587 -1.8976 -1.8976 -1.8623 -1.8623 -1.3048 -1.3048 -1.2461 -1.2461 -1.1500 -1.1500 -0.8878 -0.8878 -0.8695 -0.8695 -0.6115 -0.6115 -0.2447 -0.2447 -0.1428 -0.1428 -0.1185 -0.1185 7.1920 7.1920 11.2706 11.2706 11.3924 11.3924 11.5909 11.5909 12.0390 12.0390 12.6067 12.6068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3552-0.2032 ( 4958 PWs) bands (ev): -22.7222 -22.7222 -21.7987 -21.7987 -21.0250 -21.0250 -20.9498 -20.9498 -20.9065 -20.9065 -20.1883 -20.1883 -20.1623 -20.1623 -8.2929 -8.2929 -6.5742 -6.5742 -5.8025 -5.8025 -5.7430 -5.7430 -4.6229 -4.6229 -4.4848 -4.4848 -4.4321 -4.4321 -2.5605 -2.5605 -2.4710 -2.4710 -2.2125 -2.2125 -1.9579 -1.9579 -1.8502 -1.8502 -1.2780 -1.2780 -1.1090 -1.1090 -0.9440 -0.9440 -0.9174 -0.9174 -0.8817 -0.8817 -0.6900 -0.6900 -0.2070 -0.2070 -0.1634 -0.1634 -0.1033 -0.1033 7.1335 7.1335 10.9287 10.9287 11.3165 11.3165 11.7552 11.7552 11.8858 11.8858 12.1183 12.1183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1538 0.0272 ( 4973 PWs) bands (ev): -22.7528 -22.7528 -21.8104 -21.8104 -21.0018 -21.0018 -20.9425 -20.9425 -20.9036 -20.9036 -20.1763 -20.1763 -20.1441 -20.1441 -8.3881 -8.3881 -6.5193 -6.5193 -5.7343 -5.7343 -5.6441 -5.6441 -4.6816 -4.6816 -4.5867 -4.5867 -4.4981 -4.4981 -2.6234 -2.6234 -2.4597 -2.4597 -2.2687 -2.2687 -1.9653 -1.9653 -1.8087 -1.8087 -1.2283 -1.2283 -1.0705 -1.0705 -0.9588 -0.9588 -0.9098 -0.9098 -0.8237 -0.8237 -0.6835 -0.6835 -0.2195 -0.2195 -0.1470 -0.1470 -0.0514 -0.0514 6.9799 6.9799 10.1774 10.1774 11.2031 11.2031 11.5270 11.5270 11.9496 11.9496 12.1919 12.1919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1538 0.2305 ( 4960 PWs) bands (ev): -22.7395 -22.7395 -21.8114 -21.8114 -21.0062 -21.0062 -20.9404 -20.9404 -20.9107 -20.9107 -20.1729 -20.1729 -20.1577 -20.1577 -8.3557 -8.3557 -6.5503 -6.5503 -5.7844 -5.7844 -5.6941 -5.6941 -4.6279 -4.6279 -4.5534 -4.5534 -4.4408 -4.4408 -2.5158 -2.5158 -2.4069 -2.4069 -2.2750 -2.2750 -1.9970 -1.9970 -1.8960 -1.8960 -1.2460 -1.2460 -1.0142 -1.0142 -0.9854 -0.9854 -0.9181 -0.9181 -0.8255 -0.8255 -0.7678 -0.7678 -0.2048 -0.2048 -0.1419 -0.1419 -0.0911 -0.0911 7.0171 7.0171 10.3550 10.3550 11.2111 11.2111 11.7185 11.7185 11.9973 11.9973 12.4601 12.4601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1538 0.4337 ( 4954 PWs) bands (ev): -22.7204 -22.7204 -21.8045 -21.8045 -21.0210 -21.0210 -20.9501 -20.9501 -20.9066 -20.9066 -20.1824 -20.1824 -20.1672 -20.1672 -8.2965 -8.2965 -6.5836 -6.5836 -5.8162 -5.8162 -5.7632 -5.7632 -4.5819 -4.5819 -4.4649 -4.4649 -4.4354 -4.4354 -2.4893 -2.4893 -2.4310 -2.4310 -2.2320 -2.2320 -1.9900 -1.9900 -1.8808 -1.8808 -1.2315 -1.2315 -1.1850 -1.1850 -0.9504 -0.9504 -0.9314 -0.9314 -0.8795 -0.8795 -0.6811 -0.6811 -0.2090 -0.2090 -0.1653 -0.1653 -0.1102 -0.1102 7.1030 7.1030 10.8876 10.8876 11.2843 11.2843 11.6039 11.6039 12.1399 12.1399 12.5156 12.5156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1538-0.3793 ( 4958 PWs) bands (ev): -22.7222 -22.7222 -21.7987 -21.7987 -21.0249 -21.0249 -20.9493 -20.9493 -20.9071 -20.9071 -20.1891 -20.1891 -20.1614 -20.1614 -8.2930 -8.2930 -6.5745 -6.5745 -5.8103 -5.8103 -5.7340 -5.7340 -4.6058 -4.6058 -4.4981 -4.4981 -4.4387 -4.4387 -2.5510 -2.5510 -2.4783 -2.4783 -2.1923 -2.1923 -1.9848 -1.9848 -1.8472 -1.8472 -1.2754 -1.2754 -1.1093 -1.1093 -0.9431 -0.9431 -0.9206 -0.9206 -0.8796 -0.8796 -0.6888 -0.6888 -0.2078 -0.2078 -0.1578 -0.1578 -0.1076 -0.1076 7.1333 7.1333 10.9130 10.9130 11.3248 11.3248 11.7650 11.7650 11.8499 11.8499 12.1719 12.1719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1538-0.1760 ( 4967 PWs) bands (ev): -22.7423 -22.7423 -21.8025 -21.8025 -21.0111 -21.0111 -20.9423 -20.9423 -20.9095 -20.9095 -20.1830 -20.1830 -20.1493 -20.1493 -8.3508 -8.3508 -6.5319 -6.5319 -5.7333 -5.7333 -5.6896 -5.6896 -4.6680 -4.6680 -4.5469 -4.5469 -4.5041 -4.5041 -2.5733 -2.5733 -2.5361 -2.5361 -2.2548 -2.2548 -1.9129 -1.9129 -1.8707 -1.8707 -1.1904 -1.1904 -1.0086 -1.0086 -0.9748 -0.9748 -0.9215 -0.9215 -0.8067 -0.8067 -0.7794 -0.7794 -0.1978 -0.1978 -0.1418 -0.1418 -0.0817 -0.0817 7.0574 7.0574 10.4260 10.4260 11.3845 11.3845 11.5418 11.5418 11.8803 11.8803 11.9892 11.9892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.9041 ev ! total energy = -372.27536921 Ry Harris-Foulkes estimate = -372.27536921 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -199.63069746 Ry hartree contribution = 129.35532352 Ry xc contribution = -88.83554475 Ry ewald contribution = -213.16445052 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file RbAsF6.save init_run : 2.97s CPU 3.09s WALL ( 1 calls) electrons : 85.95s CPU 87.16s WALL ( 1 calls) Called by init_run: wfcinit : 2.65s CPU 2.71s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 75.43s CPU 76.49s WALL ( 8 calls) sum_band : 10.05s CPU 10.16s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.42s CPU 0.45s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.19s WALL ( 1071 calls) cegterg : 73.70s CPU 74.53s WALL ( 504 calls) Called by sum_band: sum_band:bec : 0.91s CPU 0.91s WALL ( 504 calls) addusdens : 0.34s CPU 0.36s WALL ( 8 calls) Called by *egterg: h_psi : 46.60s CPU 47.26s WALL ( 2327 calls) s_psi : 1.93s CPU 1.86s WALL ( 2327 calls) g_psi : 0.11s CPU 0.10s WALL ( 1760 calls) cdiaghg : 20.00s CPU 20.24s WALL ( 2264 calls) cegterg:over : 2.55s CPU 2.55s WALL ( 1760 calls) cegterg:upda : 2.04s CPU 2.12s WALL ( 1760 calls) cegterg:last : 0.71s CPU 0.69s WALL ( 504 calls) cdiaghg:chol : 1.17s CPU 1.18s WALL ( 2264 calls) cdiaghg:inve : 0.72s CPU 0.78s WALL ( 2264 calls) cdiaghg:para : 1.40s CPU 1.37s WALL ( 4528 calls) Called by h_psi: h_psi:vloc : 41.74s CPU 42.23s WALL ( 2327 calls) h_psi:vnl : 4.72s CPU 4.84s WALL ( 2327 calls) add_vuspsi : 2.15s CPU 2.20s WALL ( 2327 calls) General routines calbec : 3.38s CPU 3.45s WALL ( 2831 calls) fft : 0.08s CPU 0.08s WALL ( 263 calls) ffts : 0.02s CPU 0.01s WALL ( 68 calls) fftw : 46.18s CPU 46.85s WALL ( 449072 calls) interpolate : 0.03s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 14.62s CPU 15.11s WALL ( 449403 calls) PWSCF : 1m34.55s CPU 1m38.04s WALL This run was terminated on: 13: 7:38 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=