Program PWSCF v.5.1.1 starts on 28Oct2015 at 18:12:31 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 96 35 10 6986 1572 243 Max 97 36 11 6991 1598 248 Sum 4629 1721 501 335437 76099 11773 bravais-lattice index = 14 lattice parameter (alat) = 8.7157 a.u. unit-cell volume = 772.6935 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.715746 celldm(2)= 1.006885 celldm(3)= 1.326923 celldm(4)= 0.017903 celldm(5)= 0.012170 celldm(6)= 0.486543 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.489893 0.879672 0.000000 ) a(3) = ( 0.016148 0.018199 1.326700 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.556904 -0.004533 ) b(2) = ( 0.000000 1.136787 -0.015594 ) b(3) = ( 0.000000 0.000000 0.753750 ) PseudoPot. # 1 for F read from file: /home/autes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Be read from file: /home/autes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /home/autes/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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Be 4.00 9.01220 Be( 1.00) Rb 9.00 85.46780 Rb( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 76 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1884375), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3768750), wk = 0.0069444 k( 4) = ( 0.0000000 0.1894645 -0.0025989), wk = 0.0138889 k( 5) = ( 0.0000000 0.1894645 0.1858386), wk = 0.0138889 k( 6) = ( 0.0000000 0.1894645 -0.3794739), wk = 0.0138889 k( 7) = ( 0.0000000 0.1894645 -0.1910364), wk = 0.0138889 k( 8) = ( 0.0000000 0.3789290 -0.0051978), wk = 0.0138889 k( 9) = ( 0.0000000 0.3789290 0.1832397), wk = 0.0138889 k( 10) = ( 0.0000000 0.3789290 -0.3820729), wk = 0.0138889 k( 11) = ( 0.0000000 0.3789290 -0.1936353), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5683935 0.0077968), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5683935 0.1962343), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5683935 -0.3690782), wk = 0.0069444 k( 15) = ( 0.1666667 -0.0928173 -0.0007554), wk = 0.0138889 k( 16) = ( 0.1666667 -0.0928173 0.1876821), wk = 0.0138889 k( 17) = ( 0.1666667 -0.0928173 -0.3776304), wk = 0.0138889 k( 18) = ( 0.1666667 -0.0928173 -0.1891929), wk = 0.0138889 k( 19) = ( 0.1666667 0.0966472 -0.0033544), wk = 0.0138889 k( 20) = ( 0.1666667 0.0966472 0.1850831), wk = 0.0138889 k( 21) = ( 0.1666667 0.0966472 -0.3802294), wk = 0.0138889 k( 22) = ( 0.1666667 0.0966472 -0.1917919), wk = 0.0138889 k( 23) = ( 0.1666667 0.2861117 -0.0059533), wk = 0.0138889 k( 24) = ( 0.1666667 0.2861117 0.1824842), wk = 0.0138889 k( 25) = ( 0.1666667 0.2861117 -0.3828283), wk = 0.0138889 k( 26) = ( 0.1666667 0.2861117 -0.1943908), wk = 0.0138889 k( 27) = ( 0.1666667 -0.6612108 0.0070413), wk = 0.0138889 k( 28) = ( 0.1666667 -0.6612108 0.1954788), wk = 0.0138889 k( 29) = ( 0.1666667 -0.6612108 -0.3698337), wk = 0.0138889 k( 30) = ( 0.1666667 -0.6612108 -0.1813962), wk = 0.0138889 k( 31) = ( 0.1666667 -0.4717463 0.0044424), wk = 0.0138889 k( 32) = ( 0.1666667 -0.4717463 0.1928799), wk = 0.0138889 k( 33) = ( 0.1666667 -0.4717463 -0.3724326), wk = 0.0138889 k( 34) = ( 0.1666667 -0.4717463 -0.1839951), wk = 0.0138889 k( 35) = ( 0.1666667 -0.2822818 0.0018435), wk = 0.0138889 k( 36) = ( 0.1666667 -0.2822818 0.1902810), wk = 0.0138889 k( 37) = ( 0.1666667 -0.2822818 -0.3750315), wk = 0.0138889 k( 38) = ( 0.1666667 -0.2822818 -0.1865940), wk = 0.0138889 k( 39) = ( 0.3333333 -0.1856346 -0.0015109), wk = 0.0138889 k( 40) = ( 0.3333333 -0.1856346 0.1869266), wk = 0.0138889 k( 41) = ( 0.3333333 -0.1856346 -0.3783859), wk = 0.0138889 k( 42) = ( 0.3333333 -0.1856346 -0.1899484), wk = 0.0138889 k( 43) = ( 0.3333333 0.0038299 -0.0041098), wk = 0.0138889 k( 44) = ( 0.3333333 0.0038299 0.1843277), wk = 0.0138889 k( 45) = ( 0.3333333 0.0038299 -0.3809848), wk = 0.0138889 k( 46) = ( 0.3333333 0.0038299 -0.1925473), wk = 0.0138889 k( 47) = ( 0.3333333 0.1932944 -0.0067087), wk = 0.0138889 k( 48) = ( 0.3333333 0.1932944 0.1817288), wk = 0.0138889 k( 49) = ( 0.3333333 0.1932944 -0.3835837), wk = 0.0138889 k( 50) = ( 0.3333333 0.1932944 -0.1951462), wk = 0.0138889 k( 51) = ( 0.3333333 -0.7540281 0.0062859), wk = 0.0138889 k( 52) = ( 0.3333333 -0.7540281 0.1947234), wk = 0.0138889 k( 53) = ( 0.3333333 -0.7540281 -0.3705891), wk = 0.0138889 k( 54) = ( 0.3333333 -0.7540281 -0.1821516), wk = 0.0138889 k( 55) = ( 0.3333333 -0.5645636 0.0036870), wk = 0.0138889 k( 56) = ( 0.3333333 -0.5645636 0.1921245), wk = 0.0138889 k( 57) = ( 0.3333333 -0.5645636 -0.3731880), wk = 0.0138889 k( 58) = ( 0.3333333 -0.5645636 -0.1847505), wk = 0.0138889 k( 59) = ( 0.3333333 -0.3750991 0.0010880), wk = 0.0138889 k( 60) = ( 0.3333333 -0.3750991 0.1895256), wk = 0.0138889 k( 61) = ( 0.3333333 -0.3750991 -0.3757870), wk = 0.0138889 k( 62) = ( 0.3333333 -0.3750991 -0.1873495), wk = 0.0138889 k( 63) = ( -0.5000000 0.2784519 0.0022663), wk = 0.0069444 k( 64) = ( -0.5000000 0.2784519 0.1907038), wk = 0.0138889 k( 65) = ( -0.5000000 0.2784519 -0.3746087), wk = 0.0069444 k( 66) = ( -0.5000000 0.4679164 -0.0003326), wk = 0.0138889 k( 67) = ( -0.5000000 0.4679164 0.1881049), wk = 0.0138889 k( 68) = ( -0.5000000 0.4679164 -0.3772076), wk = 0.0138889 k( 69) = ( -0.5000000 0.4679164 -0.1887701), wk = 0.0138889 k( 70) = ( -0.5000000 0.6573809 -0.0029315), wk = 0.0138889 k( 71) = ( -0.5000000 0.6573809 0.1855060), wk = 0.0138889 k( 72) = ( -0.5000000 0.6573809 -0.3798065), wk = 0.0138889 k( 73) = ( -0.5000000 0.6573809 -0.1913690), wk = 0.0138889 k( 74) = ( -0.5000000 -0.2899416 0.0100631), wk = 0.0069444 k( 75) = ( -0.5000000 -0.2899416 0.1985006), wk = 0.0138889 k( 76) = ( -0.5000000 -0.2899416 -0.3668119), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 15) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0138889 k( 17) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0138889 k( 18) = ( 0.1666667 0.0000000 -0.2500000), wk = 0.0138889 k( 19) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0138889 k( 21) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0138889 k( 23) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 24) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0138889 k( 25) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 30) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0138889 k( 31) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0138889 k( 33) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0138889 k( 35) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 37) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 38) = ( 0.1666667 -0.1666667 -0.2500000), wk = 0.0138889 k( 39) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0138889 k( 40) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0138889 k( 41) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0138889 k( 42) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0138889 k( 43) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0138889 k( 45) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0138889 k( 47) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 48) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 49) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 50) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0138889 k( 51) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0138889 k( 53) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 54) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0138889 k( 55) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 57) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 58) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0138889 k( 59) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0138889 k( 60) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0138889 k( 61) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 62) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0138889 k( 63) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 64) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 65) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 66) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 67) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0138889 k( 68) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 69) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0138889 k( 70) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0138889 k( 71) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0138889 k( 72) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 73) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0138889 k( 74) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 75) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 76) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 335437 G-vectors FFT dimensions: ( 81, 90, 120) Smooth grid: 76099 G-vectors FFT dimensions: ( 50, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 424, 62) NL pseudopotentials 0.43 Mb ( 212, 132) Each V/rho on FFT grid 0.33 Mb ( 21870) Each G-vector array 0.05 Mb ( 6987) G-vector shells 0.05 Mb ( 6808) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.60 Mb ( 424, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.25 Mb ( 132, 2, 62) Arrays for rho mixing 2.67 Mb ( 21870, 8) Initial potential from superposition of free atoms starting charge 51.97684, renormalised to 52.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 52.7 secs per-process dynamical memory: 87.1 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 107.4 secs total energy = -362.52292636 Ry Harris-Foulkes estimate = -362.89229802 Ry estimated scf accuracy < 0.91523531 Ry iteration # 2 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 3.0 total cpu time spent up to now is 150.0 secs total energy = -362.62732575 Ry Harris-Foulkes estimate = -362.65631468 Ry estimated scf accuracy < 0.09793169 Ry iteration # 3 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 4.8 total cpu time spent up to now is 198.1 secs total energy = -362.63334232 Ry Harris-Foulkes estimate = -362.63796127 Ry estimated scf accuracy < 0.02358436 Ry iteration # 4 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-05, avg # of iterations = 2.6 total cpu time spent up to now is 237.2 secs total energy = -362.63526348 Ry Harris-Foulkes estimate = -362.63513349 Ry estimated scf accuracy < 0.00061638 Ry iteration # 5 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 4.6 total cpu time spent up to now is 289.6 secs total energy = -362.63545362 Ry Harris-Foulkes estimate = -362.63537494 Ry estimated scf accuracy < 0.00015113 Ry iteration # 6 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 2.0 total cpu time spent up to now is 326.3 secs total energy = -362.63549761 Ry Harris-Foulkes estimate = -362.63546899 Ry estimated scf accuracy < 0.00002577 Ry iteration # 7 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.96E-08, avg # of iterations = 2.0 total cpu time spent up to now is 366.6 secs total energy = -362.63551749 Ry Harris-Foulkes estimate = -362.63550141 Ry estimated scf accuracy < 0.00000202 Ry iteration # 8 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.89E-09, avg # of iterations = 2.7 total cpu time spent up to now is 409.9 secs total energy = -362.63552520 Ry Harris-Foulkes estimate = -362.63551789 Ry estimated scf accuracy < 0.00000046 Ry iteration # 9 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 449.6 secs total energy = -362.63552892 Ry Harris-Foulkes estimate = -362.63552527 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.26E-11, avg # of iterations = 3.0 total cpu time spent up to now is 496.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9539 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.5457 -22.5457 -22.2831 -22.2831 -21.7439 -21.7439 -21.4461 -21.4461 -19.4067 -19.4067 -19.3155 -19.3155 -6.9776 -6.9776 -6.3851 -6.3851 -6.1577 -6.1577 -6.0622 -6.0622 -5.4349 -5.4349 -5.2658 -5.2658 -3.8675 -3.8675 -2.8398 -2.8398 -2.6566 -2.6566 -2.0595 -2.0595 -1.6768 -1.6768 -1.5531 -1.5531 -1.2424 -1.2424 -0.7316 -0.7316 -0.6281 -0.6281 -0.5450 -0.5450 0.0942 0.0942 0.1632 0.1632 7.0202 7.0202 10.0507 10.0507 11.1702 11.1702 11.3751 11.3751 11.4193 11.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.1884 ( 9527 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.5362 -22.5362 -22.2940 -22.2940 -21.7437 -21.7437 -21.4461 -21.4461 -19.4049 -19.4048 -19.3162 -19.3162 -6.9763 -6.9731 -6.3882 -6.3871 -6.1556 -6.1467 -6.0581 -6.0430 -5.4498 -5.4413 -5.2810 -5.2785 -3.8798 -3.8782 -2.8460 -2.8457 -2.6619 -2.6615 -2.0142 -2.0112 -1.6489 -1.6432 -1.5540 -1.5483 -1.2411 -1.2400 -0.8289 -0.8274 -0.5629 -0.5318 -0.4654 -0.4294 -0.0255 0.0078 0.0676 0.1035 7.4369 7.4377 9.6627 9.6641 11.0718 11.0827 11.3225 11.3332 11.4573 11.4622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000-0.3769 ( 9528 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.5258 -22.5258 -22.3058 -22.3058 -21.7434 -21.7434 -21.4460 -21.4460 -19.4029 -19.4029 -19.3170 -19.3170 -6.9718 -6.9718 -6.3901 -6.3901 -6.1447 -6.1447 -6.0386 -6.0386 -5.4555 -5.4555 -5.2946 -5.2946 -3.8903 -3.8903 -2.8521 -2.8521 -2.6666 -2.6666 -1.9721 -1.9721 -1.6231 -1.6231 -1.4959 -1.4959 -1.2375 -1.2375 -0.9909 -0.9909 -0.3728 -0.3728 -0.3161 -0.3161 -0.1241 -0.1241 -0.0807 -0.0807 8.4147 8.4147 8.5925 8.5925 11.1859 11.1859 11.3214 11.3214 11.4982 11.4982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1895-0.0026 ( 9510 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4981 -22.4981 -22.2769 -22.2769 -21.7950 -21.7950 -21.4550 -21.4550 -19.4023 -19.4023 -19.3254 -19.3254 -6.9956 -6.9841 -6.3038 -6.3010 -6.1785 -6.1566 -6.0729 -6.0625 -5.4445 -5.4389 -5.1470 -5.1422 -3.8103 -3.8066 -2.9879 -2.9837 -2.6828 -2.6795 -2.1709 -2.1653 -1.7104 -1.7038 -1.6121 -1.6010 -1.2535 -1.2452 -0.7798 -0.7731 -0.5587 -0.5551 -0.4598 -0.4565 0.0361 0.0383 0.1125 0.1146 7.4070 7.4078 10.2052 10.2068 10.6501 10.6510 11.5271 11.5289 11.8249 11.8335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1895 0.1858 ( 9531 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4893 -22.4893 -22.2865 -22.2865 -21.7951 -21.7951 -21.4549 -21.4549 -19.4007 -19.4006 -19.3263 -19.3263 -6.9924 -6.9839 -6.3004 -6.2992 -6.1734 -6.1633 -6.0690 -6.0638 -5.4313 -5.4286 -5.1679 -5.1616 -3.8176 -3.8128 -2.9847 -2.9807 -2.6831 -2.6795 -2.1507 -2.1446 -1.7083 -1.7047 -1.5597 -1.5528 -1.2536 -1.2450 -0.9189 -0.9137 -0.4792 -0.4524 -0.3833 -0.3529 -0.0600 -0.0417 0.0547 0.0751 7.7813 7.7823 9.8854 9.8875 10.6508 10.6533 11.4701 11.4736 11.6143 11.6195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1895-0.3795 ( 9532 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4781 -22.4781 -22.2991 -22.2991 -21.7946 -21.7946 -21.4549 -21.4549 -19.4032 -19.4032 -19.3230 -19.3230 -6.9929 -6.9837 -6.3103 -6.3027 -6.1702 -6.1636 -6.0653 -6.0558 -5.4304 -5.4264 -5.1647 -5.1606 -3.8222 -3.8173 -2.9744 -2.9704 -2.6819 -2.6785 -2.1323 -2.1256 -1.7081 -1.7032 -1.5305 -1.5285 -1.2495 -1.2427 -1.0737 -1.0683 -0.3762 -0.3731 -0.2911 -0.2828 -0.0727 -0.0623 -0.0261 -0.0201 8.7232 8.7337 8.8050 8.8163 10.9245 10.9306 11.1646 11.1704 11.6214 11.6248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1895-0.1910 ( 9526 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4880 -22.4880 -22.2884 -22.2884 -21.7945 -21.7945 -21.4550 -21.4549 -19.4048 -19.4047 -19.3222 -19.3222 -6.9959 -6.9840 -6.3125 -6.3053 -6.1753 -6.1578 -6.0735 -6.0494 -5.4442 -5.4364 -5.1435 -5.1416 -3.8150 -3.8112 -2.9768 -2.9726 -2.6816 -2.6784 -2.1514 -2.1452 -1.7050 -1.6989 -1.6197 -1.6128 -1.2498 -1.2431 -0.9023 -0.8969 -0.5458 -0.5384 -0.3343 -0.3219 -0.0322 -0.0157 0.0863 0.1060 7.7939 7.7950 9.7927 9.7947 10.7647 10.7692 11.4321 11.4399 11.6073 11.6162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3789-0.0052 ( 9538 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3725 -22.3725 -22.2609 -22.2609 -21.9338 -21.9338 -21.4699 -21.4699 -19.3931 -19.3930 -19.3459 -19.3458 -7.0221 -7.0116 -6.2274 -6.2127 -6.1472 -6.1067 -6.0883 -6.0506 -5.3927 -5.3884 -4.8776 -4.8730 -3.6547 -3.6431 -3.2441 -3.2335 -2.7540 -2.7444 -2.5869 -2.5805 -1.9461 -1.9413 -1.4488 -1.4444 -1.2470 -1.2362 -0.9240 -0.9161 -0.4192 -0.4151 -0.3141 -0.3089 -0.0455 -0.0425 0.0343 0.0376 8.3699 8.3714 10.1288 10.1298 10.5251 10.5258 11.5887 11.5929 11.9184 11.9250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3789 0.1832 ( 9525 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3632 -22.3632 -22.2699 -22.2699 -21.9344 -21.9344 -21.4699 -21.4699 -19.3916 -19.3915 -19.3474 -19.3474 -7.0201 -7.0111 -6.2293 -6.2187 -6.1161 -6.0994 -6.0842 -6.0699 -5.3983 -5.3959 -4.8867 -4.8819 -3.6454 -3.6337 -3.2411 -3.2290 -2.7463 -2.7353 -2.5698 -2.5627 -1.9552 -1.9509 -1.4245 -1.4215 -1.2461 -1.2369 -1.0471 -1.0397 -0.3271 -0.3163 -0.2511 -0.2418 -0.0735 -0.0614 -0.0421 -0.0286 8.6510 8.6528 10.1222 10.1226 10.4905 10.4913 11.3170 11.3211 11.8039 11.8135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3789-0.3821 ( 9519 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3480 -22.3480 -22.2854 -22.2854 -21.9344 -21.9344 -21.4699 -21.4699 -19.4009 -19.4009 -19.3381 -19.3381 -7.0231 -7.0141 -6.2411 -6.2250 -6.1369 -6.1256 -6.0658 -6.0521 -5.3757 -5.3727 -4.8741 -4.8705 -3.6373 -3.6252 -3.2328 -3.2216 -2.7494 -2.7396 -2.5375 -2.5296 -1.9462 -1.9412 -1.5153 -1.5138 -1.2472 -1.2432 -1.1310 -1.1267 -0.4048 -0.4015 -0.1875 -0.1789 -0.0086 -0.0003 0.0234 0.0359 9.2454 9.2505 9.5640 9.5691 10.5770 10.5778 11.0429 11.0453 11.6769 11.6843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3789-0.1936 ( 9508 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3606 -22.3606 -22.2730 -22.2730 -21.9339 -21.9338 -21.4699 -21.4699 -19.4020 -19.4019 -19.3369 -19.3369 -7.0253 -7.0143 -6.2431 -6.2128 -6.1687 -6.1236 -6.0749 -6.0382 -5.3690 -5.3669 -4.8649 -4.8616 -3.6467 -3.6346 -3.2362 -3.2265 -2.7573 -2.7489 -2.5554 -2.5482 -1.9377 -1.9323 -1.5364 -1.5336 -1.2467 -1.2397 -1.0249 -1.0188 -0.4792 -0.4755 -0.2382 -0.2334 0.0082 0.0126 0.0863 0.0915 8.6762 8.6779 9.8585 9.8595 10.6243 10.6261 11.3894 11.3945 11.8914 11.9022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.5684 0.0078 ( 9510 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2880 -22.2880 -22.2135 -22.2135 -22.0652 -22.0652 -21.4763 -21.4763 -19.3877 -19.3877 -19.3568 -19.3568 -7.0316 -7.0316 -6.2347 -6.2347 -6.1222 -6.1222 -6.0113 -6.0113 -5.3188 -5.3188 -4.7160 -4.7160 -3.5384 -3.5384 -3.3597 -3.3597 -2.8714 -2.8714 -2.7733 -2.7733 -2.0848 -2.0848 -1.3435 -1.3435 -1.2026 -1.2026 -1.0452 -1.0452 -0.3608 -0.3608 -0.2830 -0.2830 -0.0240 -0.0240 -0.0010 -0.0010 9.1821 9.1821 9.9973 9.9973 10.2579 10.2579 11.3066 11.3066 12.0948 12.0948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.5684 0.1962 ( 9514 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2837 -22.2837 -22.2146 -22.2146 -22.0684 -22.0684 -21.4763 -21.4763 -19.3930 -19.3930 -19.3519 -19.3519 -7.0337 -7.0303 -6.2477 -6.2344 -6.1385 -6.1185 -5.9991 -5.9835 -5.3331 -5.3304 -4.7093 -4.7065 -3.5147 -3.5143 -3.3534 -3.3507 -2.8572 -2.8548 -2.7776 -2.7762 -2.0798 -2.0780 -1.4263 -1.4231 -1.2332 -1.2305 -1.0753 -1.0722 -0.3805 -0.3715 -0.2206 -0.2127 -0.0155 -0.0105 0.0252 0.0303 9.4570 9.4581 9.7226 9.7241 10.5657 10.5736 11.2190 11.2317 11.8345 11.8406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.5684-0.3691 ( 9504 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2791 -22.2791 -22.2159 -22.2159 -22.0717 -22.0717 -21.4763 -21.4763 -19.3973 -19.3973 -19.3481 -19.3481 -7.0325 -7.0325 -6.2483 -6.2483 -6.1320 -6.1320 -5.9724 -5.9724 -5.3454 -5.3454 -4.6998 -4.6998 -3.4912 -3.4912 -3.3420 -3.3420 -2.8407 -2.8407 -2.7804 -2.7804 -2.0724 -2.0724 -1.5158 -1.5158 -1.2398 -1.2398 -1.1017 -1.1017 -0.4163 -0.4163 -0.0942 -0.0942 -0.0520 -0.0520 0.0610 0.0610 9.4867 9.4867 10.2171 10.2171 10.6000 10.6000 10.9050 10.9050 11.1743 11.1743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.0928-0.0008 ( 9533 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4963 -22.4963 -22.2766 -22.2766 -21.7762 -21.7762 -21.4778 -21.4778 -19.4027 -19.4027 -19.3255 -19.3254 -6.9936 -6.9860 -6.2780 -6.2756 -6.1717 -6.1654 -6.0763 -6.0716 -5.3748 -5.3690 -5.2189 -5.2185 -3.8109 -3.8100 -2.9030 -2.8993 -2.7417 -2.7396 -2.1518 -2.1433 -1.7905 -1.7780 -1.5371 -1.5259 -1.3265 -1.3210 -0.7766 -0.7697 -0.5524 -0.5490 -0.4673 -0.4591 0.0084 0.0145 0.1333 0.1403 7.4123 7.4127 10.2021 10.2030 10.6242 10.6271 11.5703 11.5737 11.8341 11.8396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.0928 0.1877 ( 9533 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4870 -22.4870 -22.2869 -22.2869 -21.7761 -21.7760 -21.4777 -21.4777 -19.4026 -19.4026 -19.3248 -19.3248 -6.9937 -6.9825 -6.2827 -6.2801 -6.1712 -6.1553 -6.0741 -6.0591 -5.3766 -5.3721 -5.2302 -5.2272 -3.8170 -3.8148 -2.9006 -2.8967 -2.7430 -2.7407 -2.1301 -2.1223 -1.7761 -1.7677 -1.5125 -1.5046 -1.3280 -1.3210 -0.8929 -0.8894 -0.4714 -0.4513 -0.3817 -0.3586 -0.0400 -0.0063 0.0061 0.0426 7.7960 7.7971 9.8544 9.8569 10.6462 10.6493 11.4921 11.4967 11.6183 11.6232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.0928-0.3776 ( 9527 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4763 -22.4763 -22.2986 -22.2986 -21.7759 -21.7759 -21.4777 -21.4777 -19.4047 -19.4047 -19.3220 -19.3219 -6.9950 -6.9822 -6.2923 -6.2862 -6.1703 -6.1543 -6.0642 -6.0555 -5.3728 -5.3693 -5.2297 -5.2268 -3.8192 -3.8181 -2.8936 -2.8904 -2.7398 -2.7377 -2.1085 -2.1011 -1.7599 -1.7540 -1.4911 -1.4859 -1.3269 -1.3222 -1.0550 -1.0527 -0.3828 -0.3709 -0.2931 -0.2823 -0.0757 -0.0617 -0.0325 -0.0199 8.7348 8.7435 8.7941 8.8035 10.9274 10.9343 11.1540 11.1632 11.5911 11.5965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.0928-0.1892 ( 9521 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4867 -22.4867 -22.2873 -22.2873 -21.7760 -21.7760 -21.4777 -21.4777 -19.4048 -19.4047 -19.3226 -19.3225 -6.9948 -6.9857 -6.2879 -6.2821 -6.1723 -6.1623 -6.0724 -6.0615 -5.3729 -5.3653 -5.2191 -5.2165 -3.8139 -3.8128 -2.8955 -2.8925 -2.7382 -2.7361 -2.1290 -2.1209 -1.7767 -1.7665 -1.5494 -1.5379 -1.3211 -1.3165 -0.9077 -0.9028 -0.5476 -0.5354 -0.3503 -0.3316 -0.0466 -0.0331 0.1154 0.1324 7.7871 7.7877 9.8063 9.8073 10.7623 10.7659 11.4145 11.4190 11.6141 11.6185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.0966-0.0034 ( 9538 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4983 -22.4983 -22.2773 -22.2773 -21.7507 -21.7507 -21.5011 -21.5011 -19.4017 -19.4017 -19.3262 -19.3261 -6.9937 -6.9887 -6.3037 -6.2995 -6.1727 -6.1625 -6.0697 -6.0694 -5.3943 -5.3808 -5.2077 -5.1964 -3.8194 -3.8159 -2.9020 -2.8962 -2.7146 -2.7112 -2.0616 -2.0445 -1.8586 -1.8366 -1.5814 -1.5706 -1.3010 -1.2871 -0.7822 -0.7747 -0.5214 -0.5168 -0.4891 -0.4783 0.0189 0.0347 0.0947 0.1115 7.4151 7.4155 10.2025 10.2035 10.6909 10.6919 11.4002 11.4027 11.9003 11.9069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.0966 0.1851 ( 9532 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4905 -22.4905 -22.2857 -22.2857 -21.7509 -21.7509 -21.5011 -21.5011 -19.4027 -19.4027 -19.3245 -19.3245 -6.9929 -6.9882 -6.3045 -6.3009 -6.1739 -6.1626 -6.0791 -6.0585 -5.3854 -5.3733 -5.2183 -5.2000 -3.8223 -3.8171 -2.8921 -2.8863 -2.7100 -2.7070 -2.0415 -2.0261 -1.8591 -1.8425 -1.5680 -1.5584 -1.2990 -1.2859 -0.9152 -0.9095 -0.5069 -0.4930 -0.3492 -0.3337 -0.0437 -0.0291 0.0588 0.0746 7.7815 7.7826 9.8618 9.8645 10.7192 10.7219 11.4529 11.4597 11.5081 11.5116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.0966-0.3802 ( 9519 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4794 -22.4794 -22.2981 -22.2981 -21.7506 -21.7506 -21.5009 -21.5009 -19.4048 -19.4048 -19.3217 -19.3217 -6.9929 -6.9857 -6.3064 -6.3025 -6.1722 -6.1603 -6.0683 -6.0614 -5.3874 -5.3725 -5.2223 -5.2051 -3.8265 -3.8211 -2.8898 -2.8839 -2.7109 -2.7079 -2.0073 -1.9928 -1.8538 -1.8410 -1.5305 -1.5271 -1.3029 -1.2916 -1.0577 -1.0522 -0.3647 -0.3414 -0.3282 -0.2989 -0.0831 -0.0749 -0.0197 -0.0142 8.7321 8.7394 8.8142 8.8224 11.0239 11.0279 11.1466 11.1512 11.4989 11.5031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.0966-0.1918 ( 9522 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4882 -22.4882 -22.2888 -22.2888 -21.7503 -21.7503 -21.5010 -21.5009 -19.4038 -19.4038 -19.3233 -19.3232 -6.9918 -6.9882 -6.3055 -6.3004 -6.1714 -6.1614 -6.0726 -6.0576 -5.3963 -5.3801 -5.2117 -5.2016 -3.8237 -3.8202 -2.8989 -2.8930 -2.7155 -2.7121 -2.0258 -2.0084 -1.8550 -1.8358 -1.5745 -1.5688 -1.3029 -1.2908 -0.8938 -0.8876 -0.4976 -0.4741 -0.3915 -0.3619 -0.0496 -0.0283 0.0598 0.0857 7.8087 7.8093 9.8268 9.8275 10.7613 10.7635 11.4318 11.4370 11.6038 11.6121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.2861-0.0060 ( 9519 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4138 -22.4138 -22.2679 -22.2679 -21.8387 -21.8387 -21.5165 -21.5165 -19.3945 -19.3944 -19.3416 -19.3416 -7.0189 -7.0045 -6.2282 -6.2114 -6.1667 -6.1476 -6.0631 -6.0569 -5.4310 -5.4206 -4.9679 -4.9586 -3.7200 -3.7095 -3.1675 -3.1568 -2.6415 -2.6368 -2.3696 -2.3635 -1.9467 -1.9395 -1.5400 -1.5311 -1.3029 -1.2866 -0.8826 -0.8750 -0.4674 -0.4614 -0.3094 -0.3021 -0.0750 -0.0720 0.0587 0.0648 8.0862 8.0873 10.3262 10.3292 10.4120 10.4138 11.6504 11.6569 11.8330 11.8440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.2861 0.1825 ( 9524 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4072 -22.4072 -22.2742 -22.2742 -21.8390 -21.8390 -21.5167 -21.5167 -19.3973 -19.3972 -19.3388 -19.3388 -7.0178 -7.0056 -6.2239 -6.2064 -6.1791 -6.1272 -6.0863 -6.0632 -5.4182 -5.4099 -4.9724 -4.9598 -3.7145 -3.7042 -3.1534 -3.1426 -2.6482 -2.6442 -2.3411 -2.3344 -1.9503 -1.9447 -1.5325 -1.5241 -1.3077 -1.2924 -1.0287 -1.0220 -0.4180 -0.4116 -0.2630 -0.2586 -0.0418 -0.0320 0.0201 0.0283 8.3948 8.3965 10.0759 10.0785 10.5237 10.5255 11.4353 11.4407 11.6316 11.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.2861-0.3828 ( 9510 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3948 -22.3948 -22.2874 -22.2874 -21.8388 -21.8388 -21.5165 -21.5165 -19.4031 -19.4030 -19.3329 -19.3329 -7.0158 -7.0084 -6.2153 -6.2118 -6.1595 -6.1461 -6.0942 -6.0767 -5.3989 -5.3892 -4.9752 -4.9644 -3.7121 -3.7011 -3.1455 -3.1358 -2.6459 -2.6416 -2.3213 -2.3141 -1.9472 -1.9416 -1.5382 -1.5336 -1.3168 -1.3039 -1.1356 -1.1296 -0.3529 -0.3446 -0.2615 -0.2580 -0.0548 -0.0510 0.0405 0.0477 9.1596 9.1676 9.3150 9.3241 10.7463 10.7470 11.0217 11.0239 11.5964 11.5994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.2861-0.1944 ( 9513 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4027 -22.4027 -22.2797 -22.2797 -21.8385 -21.8384 -21.5163 -21.5163 -19.4008 -19.4007 -19.3352 -19.3351 -7.0164 -7.0078 -6.2208 -6.2066 -6.1751 -6.1434 -6.0903 -6.0557 -5.4100 -5.4011 -4.9703 -4.9639 -3.7178 -3.7065 -3.1597 -3.1500 -2.6392 -2.6344 -2.3508 -2.3446 -1.9451 -1.9386 -1.5506 -1.5456 -1.3126 -1.2980 -0.9918 -0.9852 -0.4495 -0.4411 -0.2656 -0.2532 -0.0293 -0.0192 0.0209 0.0372 8.4205 8.4216 10.0451 10.0465 10.5325 10.5340 11.4301 11.4393 11.6800 11.6852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.6612 0.0070 ( 9507 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2956 -22.2956 -22.2306 -22.2306 -22.0077 -22.0077 -21.5116 -21.5116 -19.3887 -19.3886 -19.3560 -19.3560 -7.0410 -7.0249 -6.2449 -6.2209 -6.1518 -6.1317 -5.9204 -5.9175 -5.4211 -5.4140 -4.7175 -4.7132 -3.5783 -3.5576 -3.4021 -3.3826 -2.8691 -2.8599 -2.5407 -2.5367 -2.0730 -2.0632 -1.4932 -1.4877 -1.2408 -1.2321 -1.0475 -1.0417 -0.4652 -0.4561 -0.1854 -0.1776 -0.0837 -0.0744 0.0521 0.0597 9.0583 9.0595 10.1189 10.1194 10.3573 10.3612 11.4814 11.4880 11.8481 11.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.6612 0.1955 ( 9513 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2913 -22.2913 -22.2335 -22.2335 -22.0087 -22.0087 -21.5119 -21.5119 -19.3900 -19.3898 -19.3554 -19.3553 -7.0388 -7.0244 -6.2371 -6.2219 -6.1520 -6.1179 -5.9240 -5.9167 -5.4346 -5.4273 -4.7214 -4.7150 -3.5689 -3.5502 -3.3765 -3.3546 -2.8662 -2.8561 -2.5378 -2.5342 -2.0757 -2.0664 -1.4994 -1.4949 -1.2732 -1.2654 -1.1111 -1.1075 -0.3914 -0.3803 -0.1863 -0.1777 -0.0544 -0.0473 0.0221 0.0240 9.2830 9.2849 10.0580 10.0584 10.5491 10.5540 11.1812 11.1910 11.6619 11.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.6612-0.3698 ( 9489 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2794 -22.2794 -22.2446 -22.2446 -22.0095 -22.0095 -21.5119 -21.5119 -19.3957 -19.3956 -19.3501 -19.3501 -7.0367 -7.0262 -6.2339 -6.2258 -6.1397 -6.1228 -5.9274 -5.9222 -5.4256 -5.4216 -4.7278 -4.7217 -3.5549 -3.5354 -3.3707 -3.3516 -2.8338 -2.8242 -2.5447 -2.5401 -2.0900 -2.0812 -1.5172 -1.5146 -1.3179 -1.3102 -1.1423 -1.1391 -0.3563 -0.3496 -0.1453 -0.1427 -0.0764 -0.0664 0.0320 0.0429 9.5990 9.6010 10.0864 10.0899 10.6762 10.6830 10.8618 10.8684 11.2486 11.2562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.6612-0.1814 ( 9500 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2857 -22.2857 -22.2397 -22.2397 -22.0086 -22.0085 -21.5116 -21.5116 -19.3946 -19.3946 -19.3506 -19.3505 -7.0390 -7.0267 -6.2415 -6.2245 -6.1410 -6.1352 -5.9282 -5.9188 -5.4122 -5.4082 -4.7240 -4.7200 -3.5645 -3.5429 -3.3964 -3.3791 -2.8376 -2.8287 -2.5479 -2.5436 -2.0866 -2.0770 -1.5064 -1.5026 -1.2884 -1.2795 -1.0895 -1.0855 -0.4062 -0.4028 -0.2070 -0.2035 -0.0150 -0.0044 0.0249 0.0331 9.3324 9.3343 9.9022 9.9029 10.5401 10.5460 11.3980 11.4057 11.6120 11.6291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.4717 0.0044 ( 9517 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2957 -22.2957 -22.2108 -22.2108 -22.0430 -22.0429 -21.4955 -21.4955 -19.3902 -19.3901 -19.3548 -19.3547 -7.0370 -7.0268 -6.2418 -6.2228 -6.1508 -6.1293 -5.9050 -5.8948 -5.4068 -5.4058 -4.7201 -4.7162 -3.5311 -3.5125 -3.3927 -3.3747 -3.0046 -2.9823 -2.6334 -2.6264 -1.9144 -1.9026 -1.4947 -1.4920 -1.3016 -1.2906 -1.0278 -1.0201 -0.4776 -0.4684 -0.1891 -0.1816 -0.0760 -0.0673 0.0742 0.0771 9.0642 9.0656 10.1213 10.1222 10.3392 10.3427 11.4512 11.4560 11.8897 11.8983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.4717 0.1929 ( 9524 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2876 -22.2876 -22.2186 -22.2186 -22.0429 -22.0429 -21.4957 -21.4957 -19.3954 -19.3953 -19.3501 -19.3500 -7.0367 -7.0273 -6.2370 -6.2227 -6.1535 -6.1231 -5.9146 -5.9055 -5.3972 -5.3950 -4.7218 -4.7172 -3.5186 -3.5004 -3.3863 -3.3704 -2.9779 -2.9552 -2.6410 -2.6353 -1.9176 -1.9056 -1.5108 -1.5083 -1.3448 -1.3347 -1.0840 -1.0774 -0.4276 -0.4184 -0.2130 -0.2048 -0.0093 -0.0016 0.0625 0.0654 9.3492 9.3507 9.8870 9.8877 10.5104 10.5139 11.3895 11.3999 11.6384 11.6515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.4717-0.3724 ( 9494 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2789 -22.2789 -22.2263 -22.2263 -22.0439 -22.0439 -21.4958 -21.4958 -19.3950 -19.3949 -19.3509 -19.3509 -7.0343 -7.0268 -6.2324 -6.2224 -6.1368 -6.1228 -5.9135 -5.9090 -5.4095 -5.4067 -4.7288 -4.7260 -3.5115 -3.4935 -3.3651 -3.3468 -2.9710 -2.9474 -2.6344 -2.6290 -1.9378 -1.9271 -1.5133 -1.5090 -1.3465 -1.3388 -1.1430 -1.1375 -0.3510 -0.3466 -0.1537 -0.1468 -0.0533 -0.0419 0.0156 0.0238 9.5780 9.5802 10.1259 10.1266 10.6004 10.6049 10.8384 10.8481 11.3113 11.3172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.4717-0.1840 ( 9520 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2888 -22.2888 -22.2166 -22.2166 -22.0440 -22.0440 -21.4956 -21.4956 -19.3897 -19.3896 -19.3558 -19.3557 -7.0348 -7.0261 -6.2370 -6.2227 -6.1358 -6.1273 -5.9042 -5.8974 -5.4195 -5.4177 -4.7272 -4.7251 -3.5240 -3.5057 -3.3715 -3.3512 -2.9982 -2.9748 -2.6271 -2.6208 -1.9331 -1.9226 -1.4964 -1.4919 -1.3019 -1.2938 -1.0992 -1.0910 -0.3866 -0.3835 -0.1655 -0.1559 -0.0547 -0.0446 -0.0071 0.0005 9.2808 9.2828 10.0486 10.0494 10.5238 10.5332 11.1503 11.1605 11.7571 11.7785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.2823 0.0018 ( 9534 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4075 -22.4075 -22.2641 -22.2641 -21.8860 -21.8860 -21.4781 -21.4781 -19.3968 -19.3967 -19.3398 -19.3398 -7.0138 -7.0047 -6.2148 -6.2050 -6.1438 -6.1168 -6.0612 -6.0491 -5.4071 -5.4057 -4.9814 -4.9767 -3.6826 -3.6783 -3.1721 -3.1644 -2.7291 -2.7221 -2.5594 -2.5493 -1.7194 -1.7127 -1.4940 -1.4918 -1.4161 -1.4052 -0.8705 -0.8637 -0.4980 -0.4914 -0.3031 -0.2949 -0.0778 -0.0751 0.1077 0.1101 8.0839 8.0850 10.2950 10.2973 10.4124 10.4139 11.7042 11.7112 11.8309 11.8363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.2823 0.1903 ( 9532 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3963 -22.3963 -22.2761 -22.2761 -21.8855 -21.8855 -21.4782 -21.4782 -19.4006 -19.4006 -19.3358 -19.3358 -7.0149 -7.0048 -6.2174 -6.2044 -6.1457 -6.1170 -6.0706 -6.0489 -5.3926 -5.3874 -4.9830 -4.9808 -3.6842 -3.6803 -3.1624 -3.1552 -2.7291 -2.7231 -2.5395 -2.5289 -1.7301 -1.7237 -1.4960 -1.4904 -1.4085 -1.3968 -0.9902 -0.9848 -0.4520 -0.4491 -0.2499 -0.2455 -0.0305 -0.0211 0.0349 0.0440 8.4125 8.4139 10.0110 10.0137 10.5276 10.5299 11.3666 11.3687 11.7876 11.7997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.2823-0.3750 ( 9521 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3842 -22.3842 -22.2887 -22.2887 -21.8855 -21.8855 -21.4782 -21.4782 -19.4025 -19.4025 -19.3338 -19.3338 -7.0157 -7.0052 -6.2198 -6.1969 -6.1394 -6.1273 -6.0696 -6.0651 -5.3753 -5.3723 -4.9875 -4.9855 -3.6839 -3.6795 -3.1524 -3.1459 -2.7394 -2.7330 -2.5066 -2.4961 -1.7263 -1.7220 -1.4811 -1.4759 -1.4071 -1.3961 -1.1311 -1.1256 -0.3566 -0.3468 -0.2530 -0.2423 -0.0510 -0.0394 0.0302 0.0384 9.1262 9.1320 9.3236 9.3301 10.7073 10.7135 10.9477 10.9556 11.7171 11.7293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.2823-0.1866 ( 9532 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3977 -22.3977 -22.2743 -22.2743 -21.8860 -21.8860 -21.4782 -21.4781 -19.3989 -19.3989 -19.3375 -19.3375 -7.0145 -7.0052 -6.2149 -6.2013 -6.1351 -6.1263 -6.0705 -6.0568 -5.3917 -5.3885 -4.9859 -4.9814 -3.6823 -3.6775 -3.1623 -3.1551 -2.7398 -2.7323 -2.5276 -2.5174 -1.7169 -1.7129 -1.4882 -1.4868 -1.4145 -1.4050 -1.0084 -1.0019 -0.4546 -0.4472 -0.2546 -0.2402 -0.0535 -0.0481 0.0672 0.0767 8.3939 8.3951 10.0398 10.0403 10.5154 10.5169 11.3507 11.3545 11.7834 11.7965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.1856-0.0015 ( 9516 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3684 -22.3684 -22.2615 -22.2615 -21.8817 -21.8816 -21.5310 -21.5310 -19.3943 -19.3942 -19.3459 -19.3458 -7.0208 -7.0127 -6.2157 -6.2011 -6.1141 -6.1076 -6.0317 -6.0254 -5.2899 -5.2874 -4.9999 -4.9986 -3.6469 -3.6436 -3.1165 -3.1083 -2.7655 -2.7602 -2.5927 -2.5826 -2.0730 -2.0691 -1.4330 -1.4186 -1.3553 -1.3477 -0.9070 -0.9010 -0.4163 -0.4136 -0.3143 -0.3077 -0.0992 -0.0971 0.0790 0.0828 8.3865 8.3873 10.1062 10.1067 10.5376 10.5395 11.5618 11.5678 11.9723 11.9731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.1856 0.1869 ( 9533 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3582 -22.3582 -22.2718 -22.2718 -21.8819 -21.8819 -21.5309 -21.5309 -19.3976 -19.3976 -19.3427 -19.3426 -7.0205 -7.0117 -6.2205 -6.2053 -6.1175 -6.1036 -6.0197 -6.0158 -5.2938 -5.2935 -5.0067 -5.0038 -3.6384 -3.6344 -3.1150 -3.1045 -2.7548 -2.7495 -2.5797 -2.5695 -2.0767 -2.0724 -1.4252 -1.4147 -1.3586 -1.3533 -0.9994 -0.9962 -0.3282 -0.3207 -0.2537 -0.2497 -0.1152 -0.1127 -0.0039 -0.0024 8.6781 8.6793 10.1012 10.1027 10.4829 10.4832 11.3344 11.3379 11.7900 11.8071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.1856-0.3784 ( 9512 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3457 -22.3457 -22.2839 -22.2839 -21.8825 -21.8825 -21.5309 -21.5309 -19.4066 -19.4065 -19.3338 -19.3338 -7.0258 -7.0136 -6.2337 -6.2148 -6.1440 -6.1171 -6.0040 -5.9965 -5.2759 -5.2705 -4.9928 -4.9891 -3.6267 -3.6232 -3.1126 -3.1037 -2.7539 -2.7495 -2.5468 -2.5359 -2.0658 -2.0603 -1.4908 -1.4834 -1.3786 -1.3734 -1.0997 -1.0979 -0.4058 -0.3996 -0.2114 -0.2007 -0.0362 -0.0307 0.0594 0.0668 9.2533 9.2539 9.5537 9.5553 10.5757 10.5789 11.0375 11.0456 11.7033 11.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.1856-0.1899 ( 9525 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3589 -22.3589 -22.2706 -22.2706 -21.8823 -21.8823 -21.5310 -21.5310 -19.4041 -19.4040 -19.3361 -19.3361 -7.0261 -7.0145 -6.2290 -6.2104 -6.1434 -6.1238 -6.0135 -6.0031 -5.2702 -5.2666 -4.9864 -4.9834 -3.6355 -3.6325 -3.1144 -3.1077 -2.7641 -2.7600 -2.5610 -2.5503 -2.0628 -2.0582 -1.4986 -1.4883 -1.3715 -1.3666 -1.0184 -1.0133 -0.4746 -0.4712 -0.2611 -0.2512 -0.0174 -0.0147 0.1238 0.1300 8.6727 8.6736 9.8502 9.8510 10.6311 10.6337 11.3954 11.4040 11.8849 11.9021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0038-0.0041 ( 9511 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4104 -22.4104 -22.2678 -22.2678 -21.7891 -21.7891 -21.5732 -21.5732 -19.3957 -19.3956 -19.3412 -19.3412 -7.0161 -7.0074 -6.2117 -6.1978 -6.1578 -6.1267 -6.0746 -6.0417 -5.3386 -5.3261 -5.0583 -5.0468 -3.7211 -3.7159 -3.0168 -3.0092 -2.7166 -2.7108 -2.3922 -2.3839 -2.0352 -2.0260 -1.4952 -1.4885 -1.3831 -1.3674 -0.8701 -0.8632 -0.4588 -0.4502 -0.3235 -0.3213 -0.1088 -0.0998 0.0900 0.0986 8.1005 8.1010 10.2823 10.2849 10.4275 10.4311 11.6911 11.6940 11.8325 11.8422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.0038 0.1843 ( 9527 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4034 -22.4034 -22.2746 -22.2746 -21.7893 -21.7893 -21.5733 -21.5733 -19.4008 -19.4008 -19.3361 -19.3361 -7.0173 -7.0069 -6.2151 -6.1980 -6.1571 -6.1221 -6.0877 -6.0409 -5.3275 -5.3154 -5.0624 -5.0455 -3.7155 -3.7087 -3.0025 -2.9954 -2.7208 -2.7154 -2.3624 -2.3536 -2.0424 -2.0355 -1.5075 -1.5002 -1.3833 -1.3693 -0.9947 -0.9891 -0.4159 -0.4031 -0.2834 -0.2718 -0.0452 -0.0390 0.0247 0.0258 8.4165 8.4178 10.0426 10.0455 10.5198 10.5218 11.4284 11.4357 11.6379 11.6493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.0038-0.3810 ( 9511 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3920 -22.3920 -22.2865 -22.2865 -21.7895 -21.7895 -21.5731 -21.5731 -19.4065 -19.4065 -19.3304 -19.3303 -7.0208 -7.0048 -6.2233 -6.1971 -6.1558 -6.1258 -6.0690 -6.0626 -5.3109 -5.2974 -5.0661 -5.0491 -3.7084 -3.7018 -2.9985 -2.9920 -2.7235 -2.7182 -2.3343 -2.3253 -2.0361 -2.0308 -1.5115 -1.5061 -1.4043 -1.3912 -1.1006 -1.0962 -0.3600 -0.3536 -0.2639 -0.2567 -0.0483 -0.0463 0.0326 0.0363 9.1647 9.1656 9.3180 9.3185 10.7371 10.7398 11.0060 11.0086 11.5859 11.5882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.0038-0.1925 ( 9502 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.4003 -22.4003 -22.2783 -22.2783 -21.7893 -21.7892 -21.5729 -21.5729 -19.4022 -19.4022 -19.3346 -19.3346 -7.0200 -7.0050 -6.2207 -6.1944 -6.1571 -6.1302 -6.0621 -6.0586 -5.3213 -5.3084 -5.0622 -5.0509 -3.7143 -3.7092 -3.0128 -3.0057 -2.7195 -2.7138 -2.3657 -2.3574 -2.0289 -2.0220 -1.5033 -1.4988 -1.4032 -1.3881 -0.9794 -0.9745 -0.4444 -0.4411 -0.2832 -0.2730 -0.0518 -0.0444 0.0593 0.0717 8.4209 8.4216 10.0332 10.0346 10.5397 10.5419 11.4189 11.4284 11.7046 11.7092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.1933-0.0067 ( 9508 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3813 -22.3813 -22.2667 -22.2667 -21.7739 -21.7739 -21.6223 -21.6223 -19.3920 -19.3919 -19.3474 -19.3473 -7.0230 -7.0185 -6.2259 -6.2123 -6.1786 -6.1260 -6.0580 -6.0249 -5.3246 -5.3077 -4.9740 -4.9570 -3.7069 -3.6990 -3.1160 -3.1106 -2.6246 -2.6129 -2.4826 -2.4756 -1.9954 -1.9839 -1.6679 -1.6618 -1.2790 -1.2652 -0.9141 -0.9084 -0.4193 -0.4159 -0.3202 -0.3111 -0.0834 -0.0761 0.0414 0.0518 8.3838 8.3844 10.1665 10.1673 10.5058 10.5084 11.6862 11.7014 11.7596 11.7746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.1933 0.1817 ( 9527 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3777 -22.3777 -22.2695 -22.2695 -21.7741 -21.7741 -21.6230 -21.6230 -19.4015 -19.4015 -19.3381 -19.3381 -7.0267 -7.0190 -6.2355 -6.2128 -6.1894 -6.1233 -6.0687 -6.0221 -5.3099 -5.2902 -4.9641 -4.9403 -3.6926 -3.6838 -3.1092 -3.1032 -2.6235 -2.6134 -2.4522 -2.4437 -2.0018 -1.9905 -1.6970 -1.6920 -1.3098 -1.2981 -1.0421 -1.0351 -0.4365 -0.4325 -0.2775 -0.2739 0.0044 0.0101 0.0602 0.0642 8.6762 8.6779 9.8845 9.8860 10.6321 10.6335 11.5091 11.5221 11.7563 11.7613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.1933-0.3836 ( 9510 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3662 -22.3662 -22.2814 -22.2814 -21.7741 -21.7741 -21.6228 -21.6228 -19.4056 -19.4056 -19.3342 -19.3342 -7.0241 -7.0181 -6.2249 -6.2148 -6.1485 -6.1445 -6.0623 -6.0565 -5.2985 -5.2783 -4.9787 -4.9576 -3.6836 -3.6743 -3.1079 -3.1024 -2.6183 -2.6071 -2.4385 -2.4305 -2.0128 -2.0039 -1.6845 -1.6819 -1.3164 -1.3070 -1.1086 -1.1027 -0.3736 -0.3645 -0.2315 -0.2195 -0.0427 -0.0309 0.0187 0.0327 9.3104 9.3116 9.5328 9.5344 10.6572 10.6611 11.1031 11.1045 11.7008 11.7143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.1933-0.1951 ( 9484 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3707 -22.3707 -22.2777 -22.2777 -21.7739 -21.7739 -21.6221 -21.6221 -19.3974 -19.3974 -19.3421 -19.3421 -7.0224 -7.0156 -6.2273 -6.1992 -6.1504 -6.1250 -6.0701 -6.0533 -5.3123 -5.2965 -4.9891 -4.9740 -3.6984 -3.6899 -3.1146 -3.1095 -2.6193 -2.6064 -2.4699 -2.4638 -2.0064 -1.9973 -1.6561 -1.6519 -1.2876 -1.2760 -0.9882 -0.9826 -0.3495 -0.3375 -0.2654 -0.2567 -0.0907 -0.0834 -0.0308 -0.0275 8.6814 8.6823 10.2245 10.2257 10.4251 10.4264 11.4186 11.4268 11.7425 11.7473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.7540 0.0063 ( 9509 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3010 -22.3010 -22.2537 -22.2537 -21.8937 -21.8937 -21.6018 -21.6018 -19.3885 -19.3884 -19.3565 -19.3565 -7.0432 -7.0277 -6.2408 -6.2218 -6.1731 -6.1374 -5.9054 -5.9019 -5.3929 -5.3830 -4.7554 -4.7483 -3.6368 -3.6208 -3.3363 -3.3185 -2.8111 -2.8094 -2.3611 -2.3566 -2.0435 -2.0349 -1.7853 -1.7737 -1.2206 -1.2120 -1.0378 -1.0311 -0.4861 -0.4767 -0.1988 -0.1907 -0.0746 -0.0629 0.0581 0.0660 9.0482 9.0494 10.1358 10.1369 10.4157 10.4183 11.4946 11.5031 11.7339 11.7397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.7540 0.1947 ( 9520 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.3013 -22.3013 -22.2522 -22.2522 -21.8939 -21.8939 -21.6027 -21.6026 -19.3950 -19.3949 -19.3508 -19.3507 -7.0437 -7.0260 -6.2422 -6.2163 -6.1752 -6.1250 -5.9161 -5.9062 -5.3919 -5.3808 -4.7583 -4.7486 -3.6233 -3.6080 -3.3236 -3.3034 -2.7899 -2.7880 -2.3714 -2.3675 -2.0537 -2.0452 -1.7878 -1.7752 -1.2643 -1.2566 -1.1006 -1.0949 -0.4208 -0.4141 -0.2182 -0.2090 -0.0068 0.0045 0.0269 0.0327 9.3330 9.3355 9.9106 9.9108 10.5661 10.5674 11.4539 11.4617 11.6076 11.6224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.7540-0.3706 ( 9494 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2893 -22.2893 -22.2639 -22.2639 -21.8938 -21.8938 -21.6030 -21.6030 -19.3994 -19.3993 -19.3470 -19.3469 -7.0382 -7.0279 -6.2286 -6.2209 -6.1510 -6.1315 -5.9234 -5.9213 -5.3842 -5.3760 -4.7766 -4.7688 -3.6065 -3.5914 -3.3096 -3.2925 -2.7711 -2.7703 -2.3888 -2.3845 -2.0627 -2.0552 -1.7899 -1.7781 -1.2860 -1.2786 -1.1291 -1.1252 -0.3245 -0.3179 -0.1759 -0.1722 -0.0983 -0.0936 0.0202 0.0276 9.6398 9.6413 10.0716 10.0761 10.6759 10.6850 10.9648 10.9729 11.2839 11.2933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.7540-0.1822 ( 9503 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2882 -22.2882 -22.2662 -22.2662 -21.8936 -21.8935 -21.6021 -21.6021 -19.3942 -19.3941 -19.3515 -19.3514 -7.0383 -7.0291 -6.2335 -6.2210 -6.1488 -6.1413 -5.9214 -5.9102 -5.3850 -5.3784 -4.7741 -4.7678 -3.6207 -3.6048 -3.3219 -3.3071 -2.7953 -2.7927 -2.3764 -2.3715 -2.0531 -2.0454 -1.7868 -1.7758 -1.2415 -1.2328 -1.0757 -1.0705 -0.3900 -0.3794 -0.1785 -0.1688 -0.1070 -0.0903 0.0125 0.0224 9.2715 9.2733 10.1549 10.1568 10.5887 10.5903 11.1165 11.1229 11.6864 11.6906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.5646 0.0037 ( 9512 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2766 -22.2766 -22.1631 -22.1631 -22.0488 -22.0488 -21.5640 -21.5640 -19.3896 -19.3895 -19.3586 -19.3585 -7.0511 -7.0320 -6.2477 -6.2235 -6.1830 -6.1513 -5.6323 -5.6198 -5.5866 -5.5717 -4.6467 -4.6443 -3.6217 -3.6034 -3.2855 -3.2647 -3.1391 -3.1309 -2.3613 -2.3471 -1.9413 -1.9263 -1.8651 -1.8430 -1.1928 -1.1864 -1.1377 -1.1327 -0.5399 -0.5295 -0.1245 -0.1151 -0.0823 -0.0694 0.1074 0.1133 9.5210 9.5213 10.1453 10.1594 10.2549 10.2676 11.4952 11.4979 11.6471 11.6575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.5646 0.1921 ( 9503 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2758 -22.2758 -22.1621 -22.1621 -22.0497 -22.0497 -21.5645 -21.5645 -19.3901 -19.3899 -19.3590 -19.3589 -7.0491 -7.0291 -6.2420 -6.2162 -6.1764 -6.1360 -5.6381 -5.6276 -5.5981 -5.5811 -4.6648 -4.6620 -3.6048 -3.5865 -3.2637 -3.2419 -3.1301 -3.1222 -2.3750 -2.3616 -1.9485 -1.9327 -1.8754 -1.8541 -1.2065 -1.2036 -1.1629 -1.1581 -0.4439 -0.4343 -0.1304 -0.1174 -0.0664 -0.0503 0.0335 0.0399 9.8060 9.8078 10.1128 10.1217 10.2282 10.2382 11.4028 11.4241 11.4907 11.5163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.5646-0.3732 ( 9489 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2744 -22.2744 -22.1624 -22.1624 -22.0502 -22.0502 -21.5649 -21.5649 -19.3911 -19.3910 -19.3588 -19.3587 -7.0444 -7.0289 -6.2291 -6.2142 -6.1606 -6.1305 -5.6422 -5.6358 -5.6070 -5.5994 -4.6819 -4.6786 -3.5829 -3.5653 -3.2459 -3.2278 -3.1164 -3.1077 -2.3921 -2.3792 -1.9528 -1.9372 -1.8858 -1.8653 -1.2317 -1.2242 -1.1816 -1.1702 -0.2823 -0.2657 -0.1524 -0.1367 -0.1114 -0.0953 -0.0398 -0.0256 10.0974 10.1019 10.1525 10.1549 10.4517 10.4535 10.9901 11.0161 11.3195 11.3442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.5646-0.1848 ( 9503 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2752 -22.2752 -22.1633 -22.1633 -22.0493 -22.0493 -21.5644 -21.5644 -19.3907 -19.3905 -19.3584 -19.3583 -7.0466 -7.0316 -6.2359 -6.2206 -6.1683 -6.1457 -5.6366 -5.6286 -5.5947 -5.5888 -4.6646 -4.6612 -3.5999 -3.5816 -3.2682 -3.2504 -3.1260 -3.1168 -2.3780 -2.3641 -1.9452 -1.9301 -1.8768 -1.8556 -1.2111 -1.2069 -1.1577 -1.1490 -0.4427 -0.4351 -0.1164 -0.0984 -0.0845 -0.0663 0.0298 0.0352 9.8043 9.8061 10.1490 10.1554 10.1878 10.1907 11.3897 11.4046 11.5086 11.5296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.3751 0.0011 ( 9520 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2935 -22.2935 -22.2202 -22.2202 -22.0016 -22.0016 -21.5334 -21.5334 -19.3910 -19.3909 -19.3548 -19.3547 -7.0364 -7.0272 -6.2329 -6.2217 -6.1509 -6.1315 -5.8467 -5.8463 -5.3759 -5.3713 -4.7781 -4.7736 -3.5027 -3.4845 -3.3671 -3.3461 -2.9896 -2.9746 -2.6285 -2.6196 -1.9965 -1.9880 -1.5516 -1.5431 -1.3058 -1.3006 -1.0131 -1.0075 -0.4843 -0.4745 -0.1822 -0.1699 -0.0968 -0.0888 0.0883 0.0900 9.0727 9.0738 10.0989 10.1013 10.3888 10.3901 11.3795 11.3818 11.9279 11.9375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.3751 0.1895 ( 9506 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2855 -22.2855 -22.2274 -22.2274 -22.0021 -22.0021 -21.5335 -21.5335 -19.3948 -19.3947 -19.3515 -19.3515 -7.0353 -7.0268 -6.2333 -6.2220 -6.1452 -6.1257 -5.8475 -5.8438 -5.3770 -5.3753 -4.7878 -4.7846 -3.4846 -3.4674 -3.3628 -3.3441 -2.9705 -2.9545 -2.6320 -2.6236 -2.0105 -2.0026 -1.5519 -1.5431 -1.3175 -1.3141 -1.0717 -1.0664 -0.3895 -0.3779 -0.1745 -0.1557 -0.1167 -0.1039 0.0476 0.0509 9.2980 9.2989 10.0411 10.0425 10.6015 10.6042 11.0812 11.0840 11.7218 11.7461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.3751-0.3758 ( 9505 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2784 -22.2784 -22.2334 -22.2334 -22.0030 -22.0030 -21.5337 -21.5337 -19.4003 -19.4002 -19.3466 -19.3465 -7.0347 -7.0281 -6.2284 -6.2231 -6.1409 -6.1310 -5.8561 -5.8521 -5.3684 -5.3657 -4.7869 -4.7845 -3.4725 -3.4552 -3.3515 -3.3333 -2.9429 -2.9287 -2.6444 -2.6363 -2.0079 -1.9993 -1.5487 -1.5400 -1.3839 -1.3815 -1.1205 -1.1147 -0.3518 -0.3418 -0.1776 -0.1668 -0.0806 -0.0769 0.0551 0.0607 9.5816 9.5821 10.1090 10.1124 10.6098 10.6202 10.8590 10.8815 11.2786 11.2844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.3751-0.1873 ( 9523 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2880 -22.2880 -22.2245 -22.2245 -22.0025 -22.0025 -21.5336 -21.5336 -19.3973 -19.3972 -19.3491 -19.3490 -7.0362 -7.0281 -6.2298 -6.2216 -6.1464 -6.1358 -5.8573 -5.8530 -5.3669 -5.3626 -4.7772 -4.7735 -3.4910 -3.4726 -3.3560 -3.3350 -2.9638 -2.9501 -2.6399 -2.6310 -1.9928 -1.9840 -1.5484 -1.5400 -1.3709 -1.3670 -1.0726 -1.0648 -0.4390 -0.4336 -0.2038 -0.1929 -0.0272 -0.0219 0.0779 0.0795 9.3408 9.3427 9.8865 9.8874 10.5112 10.5150 11.3751 11.3824 11.6196 11.6428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.2785 0.0023 ( 9510 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2823 -22.2823 -22.2333 -22.2333 -21.9828 -21.9828 -21.5519 -21.5519 -19.3895 -19.3895 -19.3567 -19.3567 -7.0315 -7.0315 -6.2273 -6.2273 -6.1223 -6.1223 -5.9204 -5.9204 -5.2114 -5.2114 -4.8558 -4.8558 -3.5045 -3.5045 -3.2409 -3.2409 -2.9070 -2.9070 -2.7120 -2.7120 -2.2924 -2.2924 -1.4180 -1.4180 -1.2542 -1.2542 -1.0092 -1.0092 -0.3568 -0.3568 -0.3069 -0.3069 -0.0560 -0.0560 0.0420 0.0420 9.2008 9.2008 9.9781 9.9781 10.3269 10.3269 11.1922 11.1922 12.1428 12.1428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.2785 0.1907 ( 9504 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2802 -22.2802 -22.2330 -22.2330 -21.9853 -21.9853 -21.5518 -21.5518 -19.3993 -19.3993 -19.3475 -19.3474 -7.0345 -7.0311 -6.2359 -6.2308 -6.1341 -6.1332 -5.9000 -5.8981 -5.2224 -5.2187 -4.8466 -4.8445 -3.4761 -3.4759 -3.2364 -3.2344 -2.9024 -2.8986 -2.7125 -2.7109 -2.2849 -2.2829 -1.4459 -1.4439 -1.3321 -1.3295 -1.0420 -1.0367 -0.3814 -0.3731 -0.2499 -0.2436 -0.0503 -0.0438 0.0734 0.0764 9.4645 9.4648 9.7310 9.7328 10.6227 10.6246 11.1297 11.1353 11.7547 11.7674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.2785-0.3746 ( 9504 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2780 -22.2780 -22.2326 -22.2326 -21.9878 -21.9878 -21.5518 -21.5518 -19.4064 -19.4064 -19.3409 -19.3409 -7.0342 -7.0342 -6.2404 -6.2404 -6.1413 -6.1413 -5.8798 -5.8798 -5.2302 -5.2302 -4.8353 -4.8353 -3.4466 -3.4466 -3.2287 -3.2287 -2.8948 -2.8948 -2.7111 -2.7111 -2.2752 -2.2752 -1.5058 -1.5058 -1.3640 -1.3640 -1.0679 -1.0679 -0.4146 -0.4146 -0.1698 -0.1698 -0.0448 -0.0448 0.1018 0.1018 9.4819 9.4819 10.2180 10.2180 10.6744 10.6744 10.8740 10.8740 11.0931 11.0931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.4679-0.0003 ( 9494 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2913 -22.2913 -22.2399 -22.2399 -21.9440 -21.9440 -21.5757 -21.5757 -19.3905 -19.3904 -19.3554 -19.3554 -7.0400 -7.0260 -6.2348 -6.2176 -6.1525 -6.1351 -5.8600 -5.8539 -5.3503 -5.3457 -4.7983 -4.7927 -3.5606 -3.5451 -3.2727 -3.2551 -2.9130 -2.9049 -2.5249 -2.5207 -2.2342 -2.2233 -1.5328 -1.5228 -1.2827 -1.2775 -1.0150 -1.0102 -0.4747 -0.4623 -0.1954 -0.1824 -0.1020 -0.0930 0.0791 0.0847 9.0835 9.0840 10.0767 10.0801 10.4090 10.4132 11.4127 11.4144 11.8798 11.8889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.4679 0.1881 ( 9503 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2866 -22.2866 -22.2435 -22.2435 -21.9446 -21.9446 -21.5761 -21.5760 -19.3965 -19.3964 -19.3501 -19.3501 -7.0385 -7.0259 -6.2315 -6.2174 -6.1490 -6.1302 -5.8633 -5.8550 -5.3573 -5.3529 -4.8016 -4.7948 -3.5453 -3.5296 -3.2483 -3.2297 -2.9093 -2.9035 -2.5220 -2.5197 -2.2406 -2.2306 -1.5346 -1.5247 -1.3278 -1.3241 -1.0611 -1.0563 -0.4081 -0.3999 -0.1676 -0.1532 -0.1104 -0.0983 0.0506 0.0530 9.3087 9.3097 10.0464 10.0478 10.5798 10.5826 11.1138 11.1172 11.6266 11.6444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.4679-0.3772 ( 9484 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2789 -22.2789 -22.2498 -22.2498 -21.9459 -21.9459 -21.5761 -21.5760 -19.4031 -19.4030 -19.3441 -19.3440 -7.0404 -7.0251 -6.2374 -6.2175 -6.1544 -6.1238 -5.8603 -5.8545 -5.3482 -5.3445 -4.8066 -4.8009 -3.5323 -3.5155 -3.2429 -3.2257 -2.8810 -2.8754 -2.5292 -2.5270 -2.2460 -2.2358 -1.5340 -1.5239 -1.3908 -1.3869 -1.1020 -1.0970 -0.3581 -0.3526 -0.1944 -0.1898 -0.0561 -0.0495 0.0488 0.0508 9.5941 9.5963 10.0985 10.1020 10.6739 10.6828 10.8702 10.8835 11.2151 11.2242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.4679-0.1888 ( 9493 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2851 -22.2851 -22.2447 -22.2447 -21.9454 -21.9453 -21.5757 -21.5757 -19.3986 -19.3985 -19.3479 -19.3479 -7.0423 -7.0248 -6.2427 -6.2167 -6.1561 -6.1287 -5.8565 -5.8548 -5.3417 -5.3368 -4.8032 -4.7990 -3.5480 -3.5313 -3.2672 -3.2508 -2.8858 -2.8776 -2.5319 -2.5284 -2.2385 -2.2276 -1.5320 -1.5216 -1.3476 -1.3429 -1.0626 -1.0589 -0.4113 -0.4011 -0.2310 -0.2253 -0.0398 -0.0340 0.0720 0.0765 9.3458 9.3473 9.8807 9.8824 10.5789 10.5828 11.3689 11.3774 11.5904 11.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.6574-0.0029 ( 9488 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2990 -22.2990 -22.2558 -22.2558 -21.8622 -21.8622 -21.6350 -21.6350 -19.3896 -19.3895 -19.3559 -19.3559 -7.0422 -7.0290 -6.2361 -6.2229 -6.1633 -6.1502 -5.8985 -5.8884 -5.3540 -5.3488 -4.7791 -4.7721 -3.6258 -3.6143 -3.2726 -3.2588 -2.8440 -2.8349 -2.4174 -2.4065 -2.0860 -2.0755 -1.7622 -1.7494 -1.2402 -1.2315 -1.0239 -1.0171 -0.4889 -0.4780 -0.2085 -0.2031 -0.0784 -0.0669 0.0717 0.0801 9.0636 9.0641 10.1173 10.1200 10.4204 10.4249 11.4861 11.4943 11.7347 11.7415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.6574 0.1855 ( 9521 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2986 -22.2986 -22.2552 -22.2552 -21.8622 -21.8622 -21.6359 -21.6359 -19.3979 -19.3978 -19.3483 -19.3483 -7.0406 -7.0300 -6.2347 -6.2233 -6.1532 -6.1523 -5.9069 -5.8925 -5.3519 -5.3435 -4.7820 -4.7717 -3.6097 -3.5983 -3.2610 -3.2491 -2.8212 -2.8121 -2.4269 -2.4164 -2.0984 -2.0879 -1.7671 -1.7542 -1.2794 -1.2723 -1.0844 -1.0788 -0.4108 -0.4004 -0.2392 -0.2357 -0.0297 -0.0220 0.0541 0.0610 9.3581 9.3599 9.8922 9.8934 10.5716 10.5739 11.3868 11.3975 11.6351 11.6484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6574-0.3798 ( 9492 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2893 -22.2893 -22.2639 -22.2639 -21.8622 -21.8622 -21.6363 -21.6363 -19.4018 -19.4017 -19.3451 -19.3450 -7.0408 -7.0262 -6.2323 -6.2173 -6.1577 -6.1280 -5.9104 -5.9097 -5.3468 -5.3395 -4.7998 -4.7919 -3.5976 -3.5855 -3.2373 -3.2245 -2.8138 -2.8042 -2.4372 -2.4284 -2.1069 -2.0986 -1.7715 -1.7586 -1.3073 -1.3010 -1.1095 -1.1050 -0.3332 -0.3218 -0.1949 -0.1889 -0.0608 -0.0407 -0.0117 0.0050 9.6294 9.6330 10.0979 10.1060 10.6680 10.6767 10.9509 10.9605 11.2495 11.2618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.6574-0.1914 ( 9492 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2897 -22.2897 -22.2645 -22.2645 -21.8623 -21.8623 -21.6354 -21.6354 -19.3948 -19.3947 -19.3513 -19.3513 -7.0434 -7.0241 -6.2413 -6.2110 -6.1656 -6.1243 -5.9086 -5.9011 -5.3493 -5.3447 -4.7973 -4.7918 -3.6141 -3.6020 -3.2489 -3.2340 -2.8376 -2.8280 -2.4265 -2.4171 -2.0947 -2.0862 -1.7659 -1.7529 -1.2689 -1.2617 -1.0558 -1.0517 -0.4095 -0.3995 -0.1674 -0.1510 -0.0905 -0.0819 0.0074 0.0123 9.2753 9.2769 10.1527 10.1532 10.5840 10.5880 11.1013 11.1088 11.7068 11.7153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.2899 0.0101 ( 9498 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2964 -22.2964 -22.2678 -22.2678 -21.8069 -21.8069 -21.6814 -21.6814 -19.3874 -19.3874 -19.3578 -19.3578 -7.0367 -7.0367 -6.2353 -6.2353 -6.1536 -6.1536 -5.9695 -5.9695 -5.2549 -5.2549 -4.7957 -4.7957 -3.6477 -3.6477 -3.2630 -3.2630 -2.7630 -2.7630 -2.3635 -2.3635 -2.2239 -2.2239 -1.7375 -1.7375 -1.1762 -1.1762 -1.0281 -1.0281 -0.4115 -0.4115 -0.2941 -0.2941 -0.0217 -0.0217 0.0231 0.0231 9.1466 9.1466 10.0322 10.0322 10.4078 10.4078 11.2532 11.2532 11.9142 11.9142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.2899 0.1985 ( 9501 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2969 -22.2969 -22.2662 -22.2661 -21.8068 -21.8068 -21.6824 -21.6824 -19.3971 -19.3971 -19.3489 -19.3488 -7.0407 -7.0316 -6.2499 -6.2225 -6.1679 -6.1305 -5.9826 -5.9603 -5.2521 -5.2472 -4.8085 -4.8024 -3.6258 -3.6253 -3.2444 -3.2415 -2.7618 -2.7590 -2.3698 -2.3689 -2.2271 -2.2238 -1.7614 -1.7601 -1.2418 -1.2401 -1.0504 -1.0466 -0.3703 -0.3614 -0.2711 -0.2548 -0.0327 -0.0224 0.0160 0.0307 9.3992 9.4006 9.8604 9.8620 10.6453 10.6495 11.1747 11.1880 11.8650 11.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.2899-0.3668 ( 9506 PWs) bands (ev): -95.3867 -95.3867 -95.3319 -95.3319 -22.2973 -22.2973 -22.2645 -22.2645 -21.8067 -21.8067 -21.6835 -21.6835 -19.4040 -19.4040 -19.3426 -19.3426 -7.0357 -7.0357 -6.2370 -6.2370 -6.1498 -6.1498 -5.9681 -5.9681 -5.2448 -5.2448 -4.8149 -4.8149 -3.6027 -3.6027 -3.2223 -3.2223 -2.7586 -2.7586 -2.3748 -2.3748 -2.2277 -2.2277 -1.7870 -1.7870 -1.2927 -1.2927 -1.0681 -1.0681 -0.3762 -0.3762 -0.1477 -0.1477 -0.0781 -0.0781 0.0289 0.0289 9.5408 9.5408 10.2591 10.2591 10.6398 10.6398 10.9398 10.9398 11.2481 11.2481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 5.4461 ev ! total energy = -362.63553235 Ry Harris-Foulkes estimate = -362.63552893 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -265.23030097 Ry hartree contribution = 149.13640245 Ry xc contribution = -79.70751464 Ry ewald contribution = -166.83411920 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file RbBe2F5.save init_run : 22.80s CPU 29.68s WALL ( 1 calls) electrons : 439.39s CPU 444.84s WALL ( 1 calls) Called by init_run: wfcinit : 16.22s CPU 17.78s WALL ( 1 calls) potinit : 1.13s CPU 2.49s WALL ( 1 calls) Called by electrons: c_bands : 362.27s CPU 364.98s WALL ( 10 calls) sum_band : 70.09s CPU 70.83s WALL ( 10 calls) v_of_rho : 0.51s CPU 1.32s WALL ( 11 calls) v_h : 0.03s CPU 0.04s WALL ( 11 calls) v_xc : 0.48s CPU 1.02s WALL ( 11 calls) newd : 5.96s CPU 6.22s WALL ( 11 calls) mix_rho : 0.59s CPU 1.44s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.78s CPU 1.11s WALL ( 1596 calls) cegterg : 352.70s CPU 355.15s WALL ( 760 calls) Called by sum_band: sum_band:bec : 2.01s CPU 2.23s WALL ( 760 calls) addusdens : 3.34s CPU 3.34s WALL ( 10 calls) Called by *egterg: h_psi : 231.26s CPU 234.19s WALL ( 3260 calls) s_psi : 13.48s CPU 13.53s WALL ( 3260 calls) g_psi : 0.46s CPU 0.46s WALL ( 2424 calls) cdiaghg : 63.35s CPU 62.73s WALL ( 3184 calls) cegterg:over : 24.46s CPU 23.88s WALL ( 2424 calls) cegterg:upda : 7.62s CPU 8.54s WALL ( 2424 calls) cegterg:last : 3.70s CPU 3.97s WALL ( 760 calls) Called by h_psi: h_psi:vloc : 199.67s CPU 201.41s WALL ( 3260 calls) h_psi:vnl : 31.08s CPU 32.07s WALL ( 3260 calls) add_vuspsi : 10.72s CPU 11.81s WALL ( 3260 calls) General routines calbec : 27.51s CPU 27.22s WALL ( 4020 calls) fft : 1.61s CPU 2.42s WALL ( 325 calls) ffts : 0.07s CPU 0.29s WALL ( 84 calls) fftw : 214.48s CPU 215.04s WALL ( 608808 calls) interpolate : 0.52s CPU 0.74s WALL ( 84 calls) Parallel routines fft_scatter : 129.32s CPU 127.46s WALL ( 609217 calls) PWSCF : 8m 2.93s CPU 8m58.17s WALL This run was terminated on: 18:21:28 28Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=