Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9: 1:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 72 21 1888 1888 301 Max 73 73 22 1891 1891 304 Sum 5215 5215 1543 136037 136037 21779 bravais-lattice index = 14 lattice parameter (alat) = 16.4075 a.u. unit-cell volume = 1406.8079 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.407504 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.824633 celldm(5)= -0.824633 celldm(6)= 0.649267 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.649267 0.760561 0.000000 ) a(3) = ( -0.824633 -0.380280 0.418768 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.853669 1.193979 ) b(2) = ( 0.000000 1.314820 1.193979 ) b(3) = ( 0.000000 0.000000 2.387958 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Cl 7.00 35.45300 Cl( 1.00) Rb 9.00 85.46780 Rb( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 82 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.3411368), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.6822736), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 1.0234104), wk = 0.0114286 k( 5) = ( 0.0000000 0.2629639 0.2387958), wk = 0.0114286 k( 6) = ( 0.0000000 0.2629639 0.5799326), wk = 0.0114286 k( 7) = ( 0.0000000 0.2629639 0.9210694), wk = 0.0114286 k( 8) = ( 0.0000000 0.2629639 1.2622062), wk = 0.0114286 k( 9) = ( 0.0000000 0.2629639 -0.7846146), wk = 0.0114286 k( 10) = ( 0.0000000 0.2629639 -0.4434778), wk = 0.0114286 k( 11) = ( 0.0000000 0.2629639 -0.1023410), wk = 0.0114286 k( 12) = ( 0.0000000 0.5259278 0.4775915), wk = 0.0114286 k( 13) = ( 0.0000000 0.5259278 0.8187283), wk = 0.0114286 k( 14) = ( 0.0000000 0.5259278 1.1598651), wk = 0.0114286 k( 15) = ( 0.0000000 0.5259278 1.5010019), wk = 0.0114286 k( 16) = ( 0.0000000 0.5259278 -0.5458189), wk = 0.0114286 k( 17) = ( 0.0000000 0.5259278 -0.2046821), wk = 0.0114286 k( 18) = ( 0.0000000 0.5259278 0.1364547), wk = 0.0114286 k( 19) = ( 0.2000000 -0.1707338 0.2387958), wk = 0.0114286 k( 20) = ( 0.2000000 -0.1707338 0.5799326), wk = 0.0114286 k( 21) = ( 0.2000000 -0.1707338 0.9210694), wk = 0.0114286 k( 22) = ( 0.2000000 -0.1707338 1.2622062), wk = 0.0114286 k( 23) = ( 0.2000000 -0.1707338 -0.7846146), wk = 0.0114286 k( 24) = ( 0.2000000 -0.1707338 -0.4434778), wk = 0.0114286 k( 25) = ( 0.2000000 -0.1707338 -0.1023410), wk = 0.0114286 k( 26) = ( 0.2000000 0.0922301 0.4775915), wk = 0.0114286 k( 27) = ( 0.2000000 0.0922301 0.8187283), wk = 0.0114286 k( 28) = ( 0.2000000 0.0922301 1.1598651), wk = 0.0114286 k( 29) = ( 0.2000000 0.0922301 1.5010019), wk = 0.0114286 k( 30) = ( 0.2000000 0.0922301 -0.5458189), wk = 0.0114286 k( 31) = ( 0.2000000 0.0922301 -0.2046821), wk = 0.0114286 k( 32) = ( 0.2000000 0.0922301 0.1364547), wk = 0.0114286 k( 33) = ( 0.2000000 0.3551941 0.7163873), wk = 0.0114286 k( 34) = ( 0.2000000 0.3551941 1.0575241), wk = 0.0114286 k( 35) = ( 0.2000000 0.3551941 1.3986609), wk = 0.0114286 k( 36) = ( 0.2000000 0.3551941 1.7397977), wk = 0.0114286 k( 37) = ( 0.2000000 0.3551941 -0.3070231), wk = 0.0114286 k( 38) = ( 0.2000000 0.3551941 0.0341137), wk = 0.0114286 k( 39) = ( 0.2000000 0.3551941 0.3752505), wk = 0.0114286 k( 40) = ( 0.2000000 -0.6966616 -0.2387958), wk = 0.0114286 k( 41) = ( 0.2000000 -0.6966616 0.1023410), wk = 0.0114286 k( 42) = ( 0.2000000 -0.6966616 0.4434778), wk = 0.0114286 k( 43) = ( 0.2000000 -0.6966616 0.7846146), wk = 0.0114286 k( 44) = ( 0.2000000 -0.6966616 -1.2622062), wk = 0.0114286 k( 45) = ( 0.2000000 -0.6966616 -0.9210694), wk = 0.0114286 k( 46) = ( 0.2000000 -0.6966616 -0.5799326), wk = 0.0114286 k( 47) = ( 0.2000000 -0.4336977 0.0000000), wk = 0.0114286 k( 48) = ( 0.2000000 -0.4336977 0.3411368), wk = 0.0228571 k( 49) = ( 0.2000000 -0.4336977 0.6822736), wk = 0.0228571 k( 50) = ( 0.2000000 -0.4336977 1.0234104), wk = 0.0228571 k( 51) = ( 0.4000000 -0.3414675 0.4775915), wk = 0.0114286 k( 52) = ( 0.4000000 -0.3414675 0.8187283), wk = 0.0114286 k( 53) = ( 0.4000000 -0.3414675 1.1598651), wk = 0.0114286 k( 54) = ( 0.4000000 -0.3414675 1.5010019), wk = 0.0114286 k( 55) = ( 0.4000000 -0.3414675 -0.5458189), wk = 0.0114286 k( 56) = ( 0.4000000 -0.3414675 -0.2046821), wk = 0.0114286 k( 57) = ( 0.4000000 -0.3414675 0.1364547), wk = 0.0114286 k( 58) = ( 0.4000000 -0.0785036 0.7163873), wk = 0.0114286 k( 59) = ( 0.4000000 -0.0785036 1.0575241), wk = 0.0114286 k( 60) = ( 0.4000000 -0.0785036 1.3986609), wk = 0.0114286 k( 61) = ( 0.4000000 -0.0785036 1.7397977), wk = 0.0114286 k( 62) = ( 0.4000000 -0.0785036 -0.3070231), wk = 0.0114286 k( 63) = ( 0.4000000 -0.0785036 0.0341137), wk = 0.0114286 k( 64) = ( 0.4000000 -0.0785036 0.3752505), wk = 0.0114286 k( 65) = ( 0.4000000 0.1844603 0.9551830), wk = 0.0114286 k( 66) = ( 0.4000000 0.1844603 1.2963198), wk = 0.0114286 k( 67) = ( 0.4000000 0.1844603 1.6374566), wk = 0.0114286 k( 68) = ( 0.4000000 0.1844603 1.9785934), wk = 0.0114286 k( 69) = ( 0.4000000 0.1844603 -0.0682274), wk = 0.0114286 k( 70) = ( 0.4000000 0.1844603 0.2729094), wk = 0.0114286 k( 71) = ( 0.4000000 0.1844603 0.6140462), wk = 0.0114286 k( 72) = ( 0.4000000 -0.8673953 0.0000000), wk = 0.0114286 k( 73) = ( 0.4000000 -0.8673953 0.3411368), wk = 0.0228571 k( 74) = ( 0.4000000 -0.8673953 0.6822736), wk = 0.0228571 k( 75) = ( 0.4000000 -0.8673953 1.0234104), wk = 0.0228571 k( 76) = ( 0.4000000 -0.6044314 0.2387958), wk = 0.0114286 k( 77) = ( 0.4000000 -0.6044314 0.5799326), wk = 0.0114286 k( 78) = ( 0.4000000 -0.6044314 0.9210694), wk = 0.0114286 k( 79) = ( 0.4000000 -0.6044314 1.2622062), wk = 0.0114286 k( 80) = ( 0.4000000 -0.6044314 -0.7846146), wk = 0.0114286 k( 81) = ( 0.4000000 -0.6044314 -0.4434778), wk = 0.0114286 k( 82) = ( 0.4000000 -0.6044314 -0.1023410), wk = 0.0114286 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0114286 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0114286 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0114286 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0114286 k( 9) = ( 0.0000000 0.2000000 -0.4285714), wk = 0.0114286 k( 10) = ( 0.0000000 0.2000000 -0.2857143), wk = 0.0114286 k( 11) = ( 0.0000000 0.2000000 -0.1428571), wk = 0.0114286 k( 12) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0114286 k( 13) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0114286 k( 14) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0114286 k( 15) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0114286 k( 16) = ( 0.0000000 0.4000000 -0.4285714), wk = 0.0114286 k( 17) = ( 0.0000000 0.4000000 -0.2857143), wk = 0.0114286 k( 18) = ( 0.0000000 0.4000000 -0.1428571), wk = 0.0114286 k( 19) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0114286 k( 20) = ( 0.2000000 0.0000000 0.1428571), wk = 0.0114286 k( 21) = ( 0.2000000 0.0000000 0.2857143), wk = 0.0114286 k( 22) = ( 0.2000000 0.0000000 0.4285714), wk = 0.0114286 k( 23) = ( 0.2000000 0.0000000 -0.4285714), wk = 0.0114286 k( 24) = ( 0.2000000 0.0000000 -0.2857143), wk = 0.0114286 k( 25) = ( 0.2000000 0.0000000 -0.1428571), wk = 0.0114286 k( 26) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0114286 k( 27) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0114286 k( 28) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0114286 k( 29) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0114286 k( 30) = ( 0.2000000 0.2000000 -0.4285714), wk = 0.0114286 k( 31) = ( 0.2000000 0.2000000 -0.2857143), wk = 0.0114286 k( 32) = ( 0.2000000 0.2000000 -0.1428571), wk = 0.0114286 k( 33) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0114286 k( 34) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0114286 k( 35) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0114286 k( 36) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0114286 k( 37) = ( 0.2000000 0.4000000 -0.4285714), wk = 0.0114286 k( 38) = ( 0.2000000 0.4000000 -0.2857143), wk = 0.0114286 k( 39) = ( 0.2000000 0.4000000 -0.1428571), wk = 0.0114286 k( 40) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0114286 k( 41) = ( 0.2000000 -0.4000000 0.1428571), wk = 0.0114286 k( 42) = ( 0.2000000 -0.4000000 0.2857143), wk = 0.0114286 k( 43) = ( 0.2000000 -0.4000000 0.4285714), wk = 0.0114286 k( 44) = ( 0.2000000 -0.4000000 -0.4285714), wk = 0.0114286 k( 45) = ( 0.2000000 -0.4000000 -0.2857143), wk = 0.0114286 k( 46) = ( 0.2000000 -0.4000000 -0.1428571), wk = 0.0114286 k( 47) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0114286 k( 48) = ( 0.2000000 -0.2000000 0.1428571), wk = 0.0228571 k( 49) = ( 0.2000000 -0.2000000 0.2857143), wk = 0.0228571 k( 50) = ( 0.2000000 -0.2000000 0.4285714), wk = 0.0228571 k( 51) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0114286 k( 52) = ( 0.4000000 0.0000000 0.1428571), wk = 0.0114286 k( 53) = ( 0.4000000 0.0000000 0.2857143), wk = 0.0114286 k( 54) = ( 0.4000000 0.0000000 0.4285714), wk = 0.0114286 k( 55) = ( 0.4000000 0.0000000 -0.4285714), wk = 0.0114286 k( 56) = ( 0.4000000 0.0000000 -0.2857143), wk = 0.0114286 k( 57) = ( 0.4000000 0.0000000 -0.1428571), wk = 0.0114286 k( 58) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0114286 k( 59) = ( 0.4000000 0.2000000 0.1428571), wk = 0.0114286 k( 60) = ( 0.4000000 0.2000000 0.2857143), wk = 0.0114286 k( 61) = ( 0.4000000 0.2000000 0.4285714), wk = 0.0114286 k( 62) = ( 0.4000000 0.2000000 -0.4285714), wk = 0.0114286 k( 63) = ( 0.4000000 0.2000000 -0.2857143), wk = 0.0114286 k( 64) = ( 0.4000000 0.2000000 -0.1428571), wk = 0.0114286 k( 65) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0114286 k( 66) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0114286 k( 67) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0114286 k( 68) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0114286 k( 69) = ( 0.4000000 0.4000000 -0.4285714), wk = 0.0114286 k( 70) = ( 0.4000000 0.4000000 -0.2857143), wk = 0.0114286 k( 71) = ( 0.4000000 0.4000000 -0.1428571), wk = 0.0114286 k( 72) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0114286 k( 73) = ( 0.4000000 -0.4000000 0.1428571), wk = 0.0228571 k( 74) = ( 0.4000000 -0.4000000 0.2857143), wk = 0.0228571 k( 75) = ( 0.4000000 -0.4000000 0.4285714), wk = 0.0228571 k( 76) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0114286 k( 77) = ( 0.4000000 -0.2000000 0.1428571), wk = 0.0114286 k( 78) = ( 0.4000000 -0.2000000 0.2857143), wk = 0.0114286 k( 79) = ( 0.4000000 -0.2000000 0.4285714), wk = 0.0114286 k( 80) = ( 0.4000000 -0.2000000 -0.4285714), wk = 0.0114286 k( 81) = ( 0.4000000 -0.2000000 -0.2857143), wk = 0.0114286 k( 82) = ( 0.4000000 -0.2000000 -0.1428571), wk = 0.0114286 Dense grid: 136037 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 484, 72) NL pseudopotentials 0.88 Mb ( 242, 238) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.01 Mb ( 1889) G-vector shells 0.01 Mb ( 912) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.13 Mb ( 484, 288) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.52 Mb ( 238, 2, 72) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 59.95286, renormalised to 60.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 21.9 secs per-process dynamical memory: 98.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 76.3 secs total energy = -421.68584264 Ry Harris-Foulkes estimate = -428.79814602 Ry estimated scf accuracy < 8.22232872 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 142.9 secs total energy = -420.56720315 Ry Harris-Foulkes estimate = -450.92537066 Ry estimated scf accuracy < 118.89415108 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 204.4 secs total energy = -426.82847153 Ry Harris-Foulkes estimate = -428.64338167 Ry estimated scf accuracy < 19.76943256 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 250.1 secs total energy = -427.85375275 Ry Harris-Foulkes estimate = -427.91046652 Ry estimated scf accuracy < 0.60342823 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 1.9 total cpu time spent up to now is 293.7 secs total energy = -427.88799519 Ry Harris-Foulkes estimate = -427.90837845 Ry estimated scf accuracy < 0.53741183 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-04, avg # of iterations = 1.1 total cpu time spent up to now is 336.1 secs total energy = -427.88448337 Ry Harris-Foulkes estimate = -427.89347101 Ry estimated scf accuracy < 0.45031522 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 1.0 total cpu time spent up to now is 377.8 secs total energy = -427.86662615 Ry Harris-Foulkes estimate = -427.88618445 Ry estimated scf accuracy < 0.40216862 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-04, avg # of iterations = 1.0 total cpu time spent up to now is 419.6 secs total energy = -427.86271819 Ry Harris-Foulkes estimate = -427.87364630 Ry estimated scf accuracy < 0.25616037 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-04, avg # of iterations = 1.2 total cpu time spent up to now is 461.7 secs total energy = -427.85650076 Ry Harris-Foulkes estimate = -427.87740977 Ry estimated scf accuracy < 1.50783871 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 503.4 secs total energy = -427.89228072 Ry Harris-Foulkes estimate = -427.85918230 Ry estimated scf accuracy < 0.80657425 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-04, avg # of iterations = 1.7 total cpu time spent up to now is 546.2 secs total energy = -427.72768527 Ry Harris-Foulkes estimate = -428.01147145 Ry estimated scf accuracy < 10.93638877 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-04, avg # of iterations = 1.9 total cpu time spent up to now is 589.6 secs total energy = -427.81137642 Ry Harris-Foulkes estimate = -427.83270054 Ry estimated scf accuracy < 0.53436287 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 631.6 secs total energy = -427.82525337 Ry Harris-Foulkes estimate = -427.82794739 Ry estimated scf accuracy < 0.03502068 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-05, avg # of iterations = 1.3 total cpu time spent up to now is 673.8 secs total energy = -427.82608867 Ry Harris-Foulkes estimate = -427.82645718 Ry estimated scf accuracy < 0.00221811 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-06, avg # of iterations = 5.1 total cpu time spent up to now is 722.8 secs total energy = -427.82463371 Ry Harris-Foulkes estimate = -427.82761056 Ry estimated scf accuracy < 0.03168350 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-06, avg # of iterations = 2.0 total cpu time spent up to now is 767.0 secs total energy = -427.82416559 Ry Harris-Foulkes estimate = -427.82720037 Ry estimated scf accuracy < 0.06847563 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-06, avg # of iterations = 2.0 total cpu time spent up to now is 811.0 secs total energy = -427.82654720 Ry Harris-Foulkes estimate = -427.82683915 Ry estimated scf accuracy < 0.01196734 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-06, avg # of iterations = 1.0 total cpu time spent up to now is 852.6 secs total energy = -427.82663430 Ry Harris-Foulkes estimate = -427.82659223 Ry estimated scf accuracy < 0.00518083 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-06, avg # of iterations = 1.0 total cpu time spent up to now is 894.3 secs total energy = -427.82657587 Ry Harris-Foulkes estimate = -427.82663787 Ry estimated scf accuracy < 0.00650992 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-06, avg # of iterations = 1.0 total cpu time spent up to now is 936.3 secs total energy = -427.82590192 Ry Harris-Foulkes estimate = -427.82657982 Ry estimated scf accuracy < 0.00484109 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-06, avg # of iterations = 1.9 total cpu time spent up to now is 979.4 secs total energy = -427.82531270 Ry Harris-Foulkes estimate = -427.82726608 Ry estimated scf accuracy < 0.07254168 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1021.2 secs total energy = -427.82643172 Ry Harris-Foulkes estimate = -427.82644016 Ry estimated scf accuracy < 0.00025195 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1062.8 secs total energy = -427.82643059 Ry Harris-Foulkes estimate = -427.82643511 Ry estimated scf accuracy < 0.00003579 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-08, avg # of iterations = 1.1 total cpu time spent up to now is 1104.8 secs total energy = -427.82643267 Ry Harris-Foulkes estimate = -427.82643662 Ry estimated scf accuracy < 0.00015436 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1146.5 secs total energy = -427.82643389 Ry Harris-Foulkes estimate = -427.82643424 Ry estimated scf accuracy < 0.00000773 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1188.2 secs total energy = -427.82643409 Ry Harris-Foulkes estimate = -427.82643411 Ry estimated scf accuracy < 0.00000034 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-10, avg # of iterations = 2.7 total cpu time spent up to now is 1233.3 secs total energy = -427.82643411 Ry Harris-Foulkes estimate = -427.82643412 Ry estimated scf accuracy < 0.00000004 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-11, avg # of iterations = 1.2 total cpu time spent up to now is 1275.3 secs total energy = -427.82643411 Ry Harris-Foulkes estimate = -427.82643412 Ry estimated scf accuracy < 0.00000010 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1317.0 secs total energy = -427.82643411 Ry Harris-Foulkes estimate = -427.82643412 Ry estimated scf accuracy < 0.00000001 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1358.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17087 PWs) bands (ev): -67.9917 -67.9917 -40.0847 -40.0847 -39.1264 -39.1264 -39.0982 -39.0982 -21.0210 -21.0210 -21.0089 -21.0089 -10.6742 -10.6742 -10.5442 -10.5442 -10.2916 -10.2916 -10.2076 -10.2076 -6.4593 -6.4593 -6.4234 -6.4234 -5.8856 -5.8856 -5.8550 -5.8550 -5.3393 -5.3393 -5.1450 -5.1450 0.1749 0.1749 0.7995 0.7995 1.3882 1.3882 1.4037 1.4037 1.5226 1.5226 1.5457 1.5457 2.0405 2.0405 2.1909 2.1909 3.0457 3.0457 3.1310 3.1310 3.1471 3.1471 3.1540 3.1540 3.2990 3.2990 3.3246 3.3246 3.3345 3.3345 3.3878 3.3878 3.4557 3.4557 4.0271 4.0271 8.1838 8.1843 8.2945 8.2946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.9996 0.9996 0.0517 0.0517 0.0082 0.0082 0.0040 0.0040 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3411 ( 17011 PWs) bands (ev): -67.9900 -67.9900 -40.0844 -40.0844 -39.1260 -39.1260 -39.0980 -39.0980 -21.0140 -21.0140 -21.0031 -21.0031 -10.7632 -10.7632 -10.6624 -10.6624 -10.3933 -10.3933 -10.3315 -10.3315 -6.2533 -6.2533 -6.1532 -6.1532 -5.6091 -5.6091 -5.5917 -5.5917 -5.2806 -5.2806 -5.0912 -5.0912 0.1725 0.1725 0.7110 0.7110 1.1389 1.1389 1.1741 1.1741 1.5254 1.5254 1.6524 1.6524 1.9900 1.9900 2.1193 2.1193 2.7393 2.7393 2.7848 2.7848 2.8881 2.8881 2.9411 2.9411 3.0851 3.0851 3.1362 3.1362 3.3409 3.3409 3.3668 3.3668 3.4265 3.4265 4.2663 4.2663 7.7281 7.7281 8.1245 8.1246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0025 0.0025 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6823 ( 17004 PWs) bands (ev): -67.9897 -67.9897 -40.0844 -40.0844 -39.1259 -39.1259 -39.0981 -39.0981 -20.9983 -20.9983 -20.9901 -20.9901 -10.9432 -10.9432 -10.8958 -10.8958 -10.5935 -10.5935 -10.5725 -10.5725 -5.8430 -5.8430 -5.6577 -5.6577 -5.1373 -5.1373 -4.9782 -4.9782 -4.8912 -4.8912 -4.8422 -4.8422 0.1709 0.1709 0.5247 0.5247 0.5688 0.5688 0.6278 0.6278 1.7017 1.7017 1.7363 1.7363 1.7746 1.7746 1.8311 1.8311 1.9565 1.9565 2.0889 2.0889 2.1366 2.1366 2.2344 2.2344 3.1187 3.1187 3.1413 3.1413 3.3481 3.3481 3.3592 3.3592 3.4016 3.4016 4.6815 4.6815 7.2199 7.2199 7.9119 7.9119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0015 0.0015 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.0234 ( 17010 PWs) bands (ev): -67.9898 -67.9898 -40.0844 -40.0844 -39.1259 -39.1259 -39.0981 -39.0981 -20.9857 -20.9857 -20.9796 -20.9796 -11.0717 -11.0717 -11.0590 -11.0590 -10.7392 -10.7392 -10.7332 -10.7332 -5.5995 -5.5995 -5.4858 -5.4858 -4.6861 -4.6861 -4.5996 -4.5996 -4.3234 -4.3234 -4.3141 -4.3141 0.0550 0.0550 0.2467 0.2467 0.3095 0.3095 0.4618 0.4618 0.9892 0.9892 1.0345 1.0345 1.1772 1.1772 1.1994 1.1994 1.8541 1.8541 2.0520 2.0520 2.2212 2.2212 2.2826 2.2826 3.1082 3.1082 3.1789 3.1789 3.3091 3.3091 3.3404 3.3404 3.4376 3.4376 4.9364 4.9364 7.1566 7.1566 7.7165 7.7165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0253 0.0253 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2630 0.2388 ( 17019 PWs) bands (ev): -67.9902 -67.9902 -40.0844 -40.0844 -39.1260 -39.1260 -39.0981 -39.0981 -21.0143 -21.0143 -21.0039 -21.0039 -10.7724 -10.7724 -10.6837 -10.6837 -10.3498 -10.3498 -10.2969 -10.2969 -6.3225 -6.3225 -6.2699 -6.2699 -5.6131 -5.6131 -5.5163 -5.5163 -5.2716 -5.2716 -5.0699 -5.0699 0.1969 0.1969 0.6946 0.6946 1.3195 1.3195 1.3419 1.3419 1.3851 1.3851 1.4298 1.4298 2.0201 2.0201 2.0527 2.0527 2.4743 2.4743 2.5621 2.5621 3.0882 3.0882 3.1092 3.1092 3.2328 3.2328 3.2508 3.2508 3.3426 3.3426 3.3714 3.3714 3.4195 3.4195 4.3373 4.3373 7.5475 7.5475 8.3565 8.3565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8758 0.8758 0.6526 0.6526 0.0022 0.0022 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2630 0.5799 ( 16990 PWs) bands (ev): -67.9895 -67.9895 -40.0843 -40.0843 -39.1259 -39.1259 -39.0980 -39.0980 -21.0027 -21.0027 -20.9945 -20.9945 -10.9301 -10.9301 -10.8881 -10.8881 -10.4646 -10.4646 -10.4469 -10.4469 -6.0717 -6.0717 -5.9630 -5.9630 -5.3600 -5.3600 -5.1851 -5.1851 -4.8278 -4.8278 -4.7042 -4.7042 0.2151 0.2151 0.5590 0.5590 0.7985 0.7985 0.8615 0.8615 1.4296 1.4296 1.4877 1.4877 1.7070 1.7070 1.7306 1.7306 1.9441 1.9441 2.1372 2.1372 2.8083 2.8083 2.8472 2.8472 3.1311 3.1311 3.1366 3.1366 3.3308 3.3308 3.3648 3.3648 3.4022 3.4022 4.6858 4.6858 7.0712 7.0712 8.3472 8.3472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0052 0.0052 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2630 0.9211 ( 17004 PWs) bands (ev): -67.9898 -67.9898 -40.0844 -40.0844 -39.1259 -39.1259 -39.0981 -39.0981 -20.9906 -20.9906 -20.9847 -20.9847 -11.0292 -11.0292 -11.0193 -11.0193 -10.6513 -10.6513 -10.6448 -10.6448 -5.7260 -5.7260 -5.5608 -5.5608 -5.0703 -5.0703 -4.8740 -4.8740 -4.3960 -4.3960 -4.3717 -4.3717 0.2101 0.2101 0.3551 0.3551 0.4266 0.4266 0.4661 0.4661 0.9586 0.9586 0.9908 0.9908 1.6975 1.6975 1.8069 1.8069 1.9830 1.9830 2.0995 2.0995 2.1230 2.1230 2.1508 2.1508 3.1141 3.1141 3.1714 3.1714 3.3066 3.3066 3.3465 3.3465 3.4257 3.4257 4.9314 4.9314 7.0528 7.0528 7.9252 7.9252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0302 0.0302 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2630 1.2622 ( 17018 PWs) bands (ev): -67.9901 -67.9901 -40.0844 -40.0844 -39.1260 -39.1260 -39.0982 -39.0982 -20.9871 -20.9871 -20.9818 -20.9818 -11.0464 -11.0464 -11.0439 -11.0439 -10.7191 -10.7191 -10.7048 -10.7048 -5.6311 -5.6311 -5.5038 -5.5038 -4.7975 -4.7975 -4.6664 -4.6664 -4.4088 -4.4088 -4.3802 -4.3802 0.1304 0.1304 0.3004 0.3004 0.3381 0.3381 0.4303 0.4303 1.0272 1.0272 1.1046 1.1046 1.3527 1.3527 1.3753 1.3753 1.8595 1.8595 2.0475 2.0475 2.1807 2.1807 2.2448 2.2448 3.1090 3.1090 3.1798 3.1798 3.3016 3.3016 3.3285 3.3285 3.4408 3.4408 4.9701 4.9701 7.2875 7.2875 7.6075 7.6075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0431 0.0431 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2630-0.7846 ( 16999 PWs) bands (ev): -67.9897 -67.9897 -40.0844 -40.0844 -39.1259 -39.1259 -39.0980 -39.0980 -20.9948 -20.9948 -20.9881 -20.9881 -11.0017 -11.0017 -10.9805 -10.9805 -10.5784 -10.5784 -10.5737 -10.5737 -5.8471 -5.8471 -5.6811 -5.6811 -5.2284 -5.2284 -5.0238 -5.0238 -4.5069 -4.5069 -4.4551 -4.4551 0.2320 0.2320 0.4636 0.4636 0.5062 0.5062 0.5728 0.5728 1.0845 1.0845 1.1002 1.1002 1.7963 1.7963 1.8771 1.8771 1.9509 1.9509 2.0872 2.0872 2.3294 2.3294 2.3737 2.3737 3.1187 3.1187 3.1599 3.1599 3.3135 3.3135 3.3607 3.3607 3.4111 3.4111 4.8621 4.8621 6.9879 6.9879 8.1245 8.1245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0184 0.0184 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2630-0.4435 ( 16985 PWs) bands (ev): -67.9894 -67.9894 -40.0843 -40.0843 -39.1259 -39.1259 -39.0980 -39.0980 -21.0080 -21.0080 -20.9988 -20.9988 -10.8671 -10.8671 -10.8083 -10.8083 -10.4010 -10.4010 -10.3716 -10.3716 -6.2038 -6.2038 -6.1318 -6.1318 -5.4409 -5.4409 -5.2685 -5.2685 -5.0775 -5.0775 -4.8896 -4.8896 0.2046 0.2046 0.6166 0.6166 1.0446 1.0446 1.0739 1.0739 1.4668 1.4668 1.5514 1.5514 1.8449 1.8449 1.8671 1.8671 2.0113 2.0113 2.2175 2.2175 3.0307 3.0307 3.0842 3.0842 3.1199 3.1199 3.1618 3.1618 3.3402 3.3402 3.3639 3.3639 3.4064 3.4064 4.5410 4.5410 7.2251 7.2251 8.4148 8.4148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0026 0.0026 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2630-0.1023 ( 17019 PWs) bands (ev): -67.9902 -67.9902 -40.0844 -40.0844 -39.1261 -39.1261 -39.0980 -39.0980 -21.0166 -21.0166 -21.0058 -21.0058 -10.7299 -10.7299 -10.6225 -10.6225 -10.3446 -10.3446 -10.2755 -10.2755 -6.3504 -6.3504 -6.2847 -6.2847 -5.7179 -5.7179 -5.6771 -5.6771 -5.3024 -5.3024 -5.1150 -5.1150 0.1954 0.1954 0.7262 0.7262 1.2772 1.2772 1.3504 1.3504 1.4398 1.4398 1.5547 1.5547 2.0463 2.0463 2.0790 2.0790 2.8005 2.8005 2.8432 2.8432 3.0784 3.0784 3.1118 3.1118 3.1879 3.1879 3.1951 3.1951 3.3407 3.3407 3.3689 3.3689 3.4305 3.4305 4.2494 4.2494 7.7805 7.7805 8.2126 8.2126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.9912 0.9912 0.0025 0.0025 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5259 0.4776 ( 16975 PWs) bands (ev): -67.9892 -67.9892 -40.0843 -40.0843 -39.1258 -39.1258 -39.0979 -39.0979 -21.0029 -21.0029 -20.9962 -20.9962 -10.9595 -10.9595 -10.9346 -10.9346 -10.3734 -10.3734 -10.3620 -10.3620 -6.2232 -6.2232 -6.2052 -6.2052 -5.3724 -5.3724 -5.2522 -5.2522 -4.6188 -4.6188 -4.5420 -4.5420 0.2962 0.2962 0.5176 0.5176 1.0410 1.0410 1.0889 1.0889 1.2039 1.2039 1.2618 1.2618 1.3044 1.3044 1.4354 1.4354 1.9541 1.9541 2.1068 2.1068 3.0785 3.0785 3.1455 3.1455 3.2275 3.2275 3.2390 3.2390 3.2922 3.2922 3.3777 3.3777 3.4137 3.4137 4.8415 4.8415 6.8533 6.8533 8.7738 8.7738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9123 0.9123 0.8172 0.8172 0.0821 0.0821 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5259 0.8187 ( 16986 PWs) bands (ev): -67.9894 -67.9894 -40.0843 -40.0843 -39.1259 -39.1259 -39.0980 -39.0980 -20.9979 -20.9979 -20.9923 -20.9923 -10.9901 -10.9901 -10.9805 -10.9805 -10.4739 -10.4739 -10.4639 -10.4639 -6.0420 -6.0420 -5.9406 -5.9406 -5.3238 -5.3238 -5.1724 -5.1724 -4.4609 -4.4609 -4.4272 -4.4272 0.3444 0.3444 0.4555 0.4555 0.6654 0.6654 0.7576 0.7576 1.0188 1.0188 1.0394 1.0394 1.6499 1.6499 1.7101 1.7101 1.9077 1.9077 2.0910 2.0910 2.8047 2.8047 2.8375 2.8375 3.1306 3.1306 3.1602 3.1602 3.2837 3.2837 3.3659 3.3659 3.4163 3.4163 4.9409 4.9409 6.8578 6.8578 8.4708 8.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9993 0.1430 0.1430 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5259 1.1599 ( 17002 PWs) bands (ev): -67.9897 -67.9897 -40.0844 -40.0844 -39.1259 -39.1259 -39.0981 -39.0981 -20.9955 -20.9955 -20.9900 -20.9900 -10.9553 -10.9553 -10.9237 -10.9237 -10.6172 -10.6172 -10.5874 -10.5874 -5.8057 -5.8057 -5.6296 -5.6296 -5.1048 -5.1048 -4.9222 -4.9222 -4.8398 -4.8398 -4.7665 -4.7665 0.3070 0.3070 0.4183 0.4183 0.4851 0.4851 0.5930 0.5930 1.4931 1.4931 1.6632 1.6632 1.7376 1.7376 1.8279 1.8279 1.9995 1.9995 2.0311 2.0311 2.1079 2.1079 2.1808 2.1808 3.1169 3.1169 3.1620 3.1620 3.2993 3.2993 3.3335 3.3335 3.4340 3.4340 4.9018 4.9018 7.3771 7.3771 7.6665 7.6665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0505 0.0505 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5259 1.5010 ( 16999 PWs) bands (ev): -67.9897 -67.9897 -40.0844 -40.0844 -39.1259 -39.1259 -39.0980 -39.0980 -20.9971 -20.9971 -20.9916 -20.9916 -10.9848 -10.9848 -10.9714 -10.9714 -10.5096 -10.5096 -10.4959 -10.4959 -5.9792 -5.9792 -5.8539 -5.8539 -5.3064 -5.3064 -5.1361 -5.1361 -4.5195 -4.5195 -4.4657 -4.4657 0.3394 0.3394 0.4410 0.4410 0.6067 0.6067 0.7115 0.7115 1.0780 1.0780 1.1068 1.1068 1.7095 1.7095 1.7795 1.7795 1.9143 1.9143 2.0904 2.0904 2.6605 2.6605 2.6876 2.6876 3.1246 3.1246 3.1609 3.1609 3.2852 3.2852 3.3595 3.3595 3.4193 3.4193 4.9355 4.9355 6.9335 6.9335 8.3037 8.3037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.1306 0.1306 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5259-0.5458 ( 16981 PWs) bands (ev): -67.9893 -67.9893 -40.0843 -40.0843 -39.1259 -39.1259 -39.0980 -39.0980 -21.0018 -21.0018 -20.9955 -20.9955 -10.9748 -10.9748 -10.9555 -10.9555 -10.3781 -10.3781 -10.3700 -10.3700 -6.2119 -6.2119 -6.1894 -6.1894 -5.3622 -5.3622 -5.2464 -5.2464 -4.5324 -4.5324 -4.4782 -4.4782 0.3103 0.3103 0.5075 0.5075 0.9589 0.9589 0.9890 0.9890 1.1688 1.1688 1.1893 1.1893 1.3299 1.3299 1.4312 1.4312 1.9412 1.9412 2.1034 2.1034 3.0718 3.0718 3.1489 3.1489 3.2103 3.2103 3.2278 3.2278 3.2878 3.2878 3.3770 3.3770 3.4139 3.4139 4.8788 4.8788 6.8040 6.8040 8.8196 8.8196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9736 0.9736 0.9108 0.9108 0.1103 0.1103 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5259-0.2047 ( 17003 PWs) bands (ev): -67.9898 -67.9898 -40.0844 -40.0844 -39.1260 -39.1260 -39.0980 -39.0980 -21.0064 -21.0064 -20.9986 -20.9986 -10.8696 -10.8696 -10.8152 -10.8152 -10.4289 -10.4289 -10.3942 -10.3942 -6.1567 -6.1567 -6.0665 -6.0665 -5.4193 -5.4193 -5.2501 -5.2501 -5.0734 -5.0734 -4.8889 -4.8889 0.2588 0.2588 0.5633 0.5633 0.9515 0.9515 1.0112 1.0112 1.5281 1.5281 1.6113 1.6113 1.7724 1.7724 1.8781 1.8781 2.0603 2.0603 2.1702 2.1702 2.9381 2.9381 2.9809 2.9809 3.1301 3.1301 3.1403 3.1403 3.3150 3.3150 3.3588 3.3588 3.4138 3.4138 4.6740 4.6740 7.2296 7.2296 8.2581 8.2582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.0165 0.0165 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5259 0.1365 ( 16994 PWs) bands (ev): -67.9896 -67.9896 -40.0844 -40.0844 -39.1259 -39.1259 -39.0980 -39.0980 -21.0069 -21.0069 -20.9989 -20.9989 -10.8492 -10.8492 -10.7859 -10.7859 -10.4513 -10.4513 -10.4086 -10.4086 -6.1230 -6.1230 -6.0101 -6.0101 -5.4246 -5.4246 -5.2617 -5.2617 -5.1655 -5.1655 -4.9623 -4.9623 0.2545 0.2545 0.5719 0.5719 0.9213 0.9213 0.9816 0.9816 1.5916 1.5916 1.6786 1.6786 1.8241 1.8241 2.0098 2.0098 2.1378 2.1378 2.2591 2.2591 2.8151 2.8151 2.8567 2.8567 3.1259 3.1259 3.1340 3.1340 3.3214 3.3214 3.3541 3.3541 3.4162 3.4162 4.6439 4.6439 7.3468 7.3468 8.1115 8.1115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0103 0.0103 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1707 0.2388 ( 17019 PWs) bands (ev): -67.9902 -67.9902 -40.0844 -40.0844 -39.1260 -39.1260 -39.0981 -39.0981 -21.0143 -21.0143 -21.0039 -21.0039 -10.7724 -10.7724 -10.6837 -10.6837 -10.3498 -10.3498 -10.2969 -10.2969 -6.3225 -6.3225 -6.2699 -6.2699 -5.6131 -5.6131 -5.5163 -5.5163 -5.2716 -5.2716 -5.0699 -5.0699 0.1969 0.1969 0.6946 0.6946 1.3195 1.3195 1.3419 1.3419 1.3851 1.3851 1.4298 1.4298 2.0201 2.0201 2.0527 2.0527 2.4743 2.4743 2.5621 2.5621 3.0882 3.0882 3.1092 3.1092 3.2328 3.2328 3.2508 3.2508 3.3426 3.3426 3.3714 3.3714 3.4195 3.4195 4.3373 4.3373 7.5475 7.5475 8.3565 8.3565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8758 0.8758 0.6526 0.6526 0.0022 0.0022 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1707 0.5799 ( 16990 PWs) bands (ev): -67.9895 -67.9895 -40.0843 -40.0843 -39.1259 -39.1259 -39.0980 -39.0980 -21.0027 -21.0027 -20.9945 -20.9945 -10.9301 -10.9301 -10.8881 -10.8881 -10.4646 -10.4646 -10.4469 -10.4469 -6.0717 -6.0717 -5.9630 -5.9630 -5.3600 -5.3600 -5.1851 -5.1851 -4.8278 -4.8278 -4.7042 -4.7042 0.2151 0.2151 0.5590 0.5590 0.7985 0.7985 0.8615 0.8615 1.4296 1.4296 1.4877 1.4877 1.7070 1.7070 1.7306 1.7306 1.9441 1.9441 2.1372 2.1372 2.8083 2.8083 2.8472 2.8472 3.1311 3.1311 3.1366 3.1366 3.3308 3.3308 3.3648 3.3648 3.4022 3.4022 4.6858 4.6858 7.0712 7.0712 8.3472 8.3472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0052 0.0052 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1707 0.9211 ( 17004 PWs) bands (ev): -67.9898 -67.9898 -40.0844 -40.0844 -39.1259 -39.1259 -39.0981 -39.0981 -20.9906 -20.9906 -20.9847 -20.9847 -11.0292 -11.0292 -11.0193 -11.0193 -10.6513 -10.6513 -10.6448 -10.6448 -5.7260 -5.7260 -5.5608 -5.5608 -5.0703 -5.0703 -4.8740 -4.8740 -4.3960 -4.3960 -4.3717 -4.3717 0.2101 0.2101 0.3551 0.3551 0.4266 0.4266 0.4661 0.4661 0.9586 0.9586 0.9908 0.9908 1.6975 1.6975 1.8069 1.8069 1.9830 1.9830 2.0995 2.0995 2.1230 2.1230 2.1508 2.1508 3.1141 3.1141 3.1714 3.1714 3.3066 3.3066 3.3465 3.3465 3.4257 3.4257 4.9314 4.9314 7.0528 7.0528 7.9252 7.9252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0302 0.0302 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1707 1.2622 ( 17018 PWs) bands (ev): -67.9901 -67.9901 -40.0844 -40.0844 -39.1260 -39.1260 -39.0982 -39.0982 -20.9871 -20.9871 -20.9818 -20.9818 -11.0464 -11.0464 -11.0439 -11.0439 -10.7191 -10.7191 -10.7048 -10.7048 -5.6311 -5.6311 -5.5038 -5.5038 -4.7975 -4.7975 -4.6664 -4.6664 -4.4088 -4.4088 -4.3802 -4.3802 0.1304 0.1304 0.3004 0.3004 0.3381 0.3381 0.4303 0.4303 1.0272 1.0272 1.1046 1.1046 1.3527 1.3527 1.3753 1.3753 1.8595 1.8595 2.0475 2.0475 2.1807 2.1807 2.2448 2.2448 3.1090 3.1090 3.1798 3.1798 3.3016 3.3016 3.3285 3.3285 3.4408 3.4408 4.9701 4.9701 7.2875 7.2875 7.6075 7.6075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0431 0.0431 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1707-0.7846 ( 16999 PWs) bands (ev): -67.9897 -67.9897 -40.0844 -40.0844 -39.1259 -39.1259 -39.0980 -39.0980 -20.9948 -20.9948 -20.9881 -20.9881 -11.0017 -11.0017 -10.9805 -10.9805 -10.5784 -10.5784 -10.5737 -10.5737 -5.8471 -5.8471 -5.6811 -5.6811 -5.2284 -5.2284 -5.0238 -5.0238 -4.5069 -4.5069 -4.4551 -4.4551 0.2320 0.2320 0.4636 0.4636 0.5062 0.5062 0.5728 0.5728 1.0845 1.0845 1.1002 1.1002 1.7963 1.7963 1.8771 1.8771 1.9509 1.9509 2.0872 2.0872 2.3294 2.3294 2.3737 2.3737 3.1187 3.1187 3.1599 3.1599 3.3135 3.3135 3.3607 3.3607 3.4111 3.4111 4.8621 4.8621 6.9879 6.9879 8.1245 8.1245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0184 0.0184 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1707-0.4435 ( 16985 PWs) bands (ev): -67.9894 -67.9894 -40.0843 -40.0843 -39.1259 -39.1259 -39.0980 -39.0980 -21.0080 -21.0080 -20.9988 -20.9988 -10.8671 -10.8671 -10.8083 -10.8083 -10.4010 -10.4010 -10.3716 -10.3716 -6.2038 -6.2038 -6.1318 -6.1318 -5.4409 -5.4409 -5.2685 -5.2685 -5.0775 -5.0775 -4.8896 -4.8896 0.2046 0.2046 0.6166 0.6166 1.0446 1.0446 1.0739 1.0739 1.4668 1.4668 1.5514 1.5514 1.8449 1.8449 1.8671 1.8671 2.0113 2.0113 2.2175 2.2175 3.0307 3.0307 3.0842 3.0842 3.1199 3.1199 3.1618 3.1618 3.3402 3.3402 3.3639 3.3639 3.4064 3.4064 4.5410 4.5410 7.2251 7.2251 8.4148 8.4148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0026 0.0026 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1707-0.1023 ( 17019 PWs) bands (ev): -67.9902 -67.9902 -40.0844 -40.0844 -39.1261 -39.1261 -39.0980 -39.0980 -21.0166 -21.0166 -21.0058 -21.0058 -10.7299 -10.7299 -10.6225 -10.6225 -10.3446 -10.3446 -10.2755 -10.2755 -6.3504 -6.3504 -6.2847 -6.2847 -5.7179 -5.7179 -5.6771 -5.6771 -5.3024 -5.3024 -5.1150 -5.1150 0.1954 0.1954 0.7262 0.7262 1.2772 1.2772 1.3504 1.3504 1.4398 1.4398 1.5547 1.5547 2.0463 2.0463 2.0790 2.0790 2.8005 2.8005 2.8432 2.8432 3.0784 3.0784 3.1118 3.1118 3.1879 3.1879 3.1951 3.1951 3.3407 3.3407 3.3689 3.3689 3.4305 3.4305 4.2494 4.2494 7.7805 7.7805 8.2126 8.2126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.9912 0.9912 0.0025 0.0025 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0922 0.4776 ( 16992 PWs) bands (ev): -67.9896 -67.9896 -40.0844 -40.0844 -39.1259 -39.1259 -39.0980 -39.0980 -21.0073 -21.0073 -20.9992 -20.9992 -10.8299 -10.8299 -10.7563 -10.7563 -10.4756 -10.4756 -10.4233 -10.4233 -6.0870 -6.0870 -5.9473 -5.9473 -5.3956 -5.3956 -5.3640 -5.3640 -5.1965 -5.1965 -5.0325 -5.0325 0.2511 0.2511 0.5794 0.5794 0.8965 0.8965 0.9570 0.9570 1.6430 1.6430 1.7353 1.7353 1.8524 1.8524 2.0580 2.0580 2.4066 2.4066 2.4859 2.4859 2.5581 2.5581 2.6237 2.6237 3.1215 3.1215 3.1317 3.1317 3.3276 3.3276 3.3487 3.3487 3.4189 3.4189 4.6180 4.6180 7.5000 7.5000 7.9334 7.9334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0066 0.0066 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0922 0.8187 ( 17001 PWs) bands (ev): -67.9897 -67.9897 -40.0844 -40.0844 -39.1259 -39.1259 -39.0981 -39.0981 -20.9918 -20.9918 -20.9854 -20.9854 -11.0041 -11.0041 -10.9798 -10.9798 -10.6666 -10.6666 -10.6523 -10.6523 -5.7138 -5.7138 -5.5492 -5.5492 -4.9535 -4.9535 -4.7849 -4.7849 -4.6361 -4.6361 -4.6173 -4.6173 0.2033 0.2033 0.3730 0.3730 0.4312 0.4312 0.4602 0.4602 1.3681 1.3681 1.4454 1.4454 1.5422 1.5422 1.5675 1.5675 1.9897 1.9897 2.0258 2.0258 2.1017 2.1017 2.1437 2.1437 3.1135 3.1135 3.1656 3.1656 3.3147 3.3147 3.3612 3.3612 3.4027 3.4027 4.8844 4.8844 7.2655 7.2655 7.6771 7.6771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0169 0.0169 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0922 1.1599 ( 17043 PWs) bands (ev): -67.9906 -67.9906 -40.0845 -40.0845 -39.1260 -39.1260 -39.0983 -39.0983 -20.9839 -20.9839 -20.9781 -20.9781 -11.0861 -11.0861 -11.0833 -11.0833 -10.7578 -10.7578 -10.7548 -10.7548 -5.5693 -5.5693 -5.4777 -5.4777 -4.5878 -4.5878 -4.5602 -4.5602 -4.2338 -4.2338 -4.2224 -4.2224 0.0160 0.0160 0.1950 0.1950 0.3584 0.3584 0.4043 0.4043 0.8735 0.8735 0.9138 0.9138 1.0740 1.0740 1.0827 1.0827 1.9138 1.9138 1.9743 1.9743 2.2561 2.2561 2.3343 2.3343 3.1052 3.1052 3.1820 3.1820 3.3228 3.3228 3.3483 3.3483 3.3955 3.3955 4.9633 4.9633 7.3631 7.3631 7.5179 7.5179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0094 0.0094 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0922 1.5010 ( 17001 PWs) bands (ev): -67.9897 -67.9897 -40.0844 -40.0844 -39.1259 -39.1259 -39.0981 -39.0981 -20.9893 -20.9893 -20.9832 -20.9832 -11.0304 -11.0304 -11.0131 -11.0131 -10.6951 -10.6951 -10.6863 -10.6863 -5.6656 -5.6656 -5.5184 -5.5184 -4.8566 -4.8566 -4.7103 -4.7103 -4.5159 -4.5159 -4.5007 -4.5007 0.1591 0.1591 0.3332 0.3332 0.3786 0.3786 0.4267 0.4267 1.2288 1.2288 1.2813 1.2813 1.4025 1.4025 1.4293 1.4293 1.9645 1.9645 2.0056 2.0056 2.1458 2.1458 2.1896 2.1896 3.1120 3.1120 3.1716 3.1716 3.3157 3.3157 3.3631 3.3631 3.3978 3.3978 4.9149 4.9149 7.2694 7.2694 7.6286 7.6286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0157 0.0157 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0922-0.5458 ( 16998 PWs) bands (ev): -67.9897 -67.9897 -40.0844 -40.0844 -39.1259 -39.1259 -39.0980 -39.0980 -21.0041 -21.0041 -20.9964 -20.9964 -10.8672 -10.8672 -10.8047 -10.8047 -10.5169 -10.5169 -10.4731 -10.4731 -6.0008 -6.0008 -5.8414 -5.8414 -5.2964 -5.2964 -5.2368 -5.2368 -5.1239 -5.1239 -4.9834 -4.9834 0.2490 0.2490 0.5452 0.5452 0.7719 0.7719 0.8470 0.8470 1.6975 1.6975 1.7717 1.7717 1.8279 1.8279 2.0223 2.0223 2.2221 2.2221 2.3353 2.3353 2.3868 2.3868 2.4583 2.4583 3.1231 3.1231 3.1360 3.1360 3.3232 3.3232 3.3471 3.3471 3.4179 3.4179 4.6817 4.6817 7.4248 7.4248 7.8880 7.8880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0091 0.0091 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0922-0.2047 ( 16997 PWs) bands (ev): -67.9898 -67.9898 -40.0844 -40.0844 -39.1259 -39.1259 -39.0980 -39.0980 -21.0173 -21.0173 -21.0078 -21.0078 -10.7052 -10.7052 -10.5923 -10.5923 -10.3350 -10.3350 -10.2528 -10.2528 -6.3816 -6.3816 -6.3185 -6.3185 -5.7878 -5.7878 -5.7493 -5.7493 -5.3053 -5.3053 -5.1410 -5.1410 0.2578 0.2578 0.6967 0.6967 1.3049 1.3049 1.3761 1.3761 1.4568 1.4568 1.5644 1.5644 1.9048 1.9048 2.1566 2.1566 2.9851 2.9851 3.0069 3.0069 3.0923 3.0923 3.1162 3.1162 3.1635 3.1635 3.1837 3.1837 3.3454 3.3454 3.3672 3.3672 3.4189 3.4189 4.3788 4.3788 7.8540 7.8540 8.0460 8.0460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9962 0.9962 0.0018 0.0018 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0922 0.1365 ( 17001 PWs) bands (ev): -67.9899 -67.9899 -40.0844 -40.0844 -39.1259 -39.1259 -39.0980 -39.0980 -21.0187 -21.0187 -21.0091 -21.0091 -10.6865 -10.6865 -10.5673 -10.5673 -10.3136 -10.3136 -10.2266 -10.2266 -6.4247 -6.4247 -6.3752 -6.3752 -5.8449 -5.8449 -5.8040 -5.8040 -5.3151 -5.3151 -5.1523 -5.1523 0.2590 0.2590 0.7146 0.7146 1.3610 1.3610 1.4305 1.4305 1.4514 1.4514 1.5407 1.5407 1.9068 1.9068 2.1698 2.1698 3.0651 3.0651 3.0743 3.0743 3.1004 3.1004 3.1316 3.1316 3.2330 3.2330 3.2622 3.2622 3.3509 3.3509 3.3752 3.3752 3.4181 3.4181 4.3377 4.3377 7.9359 7.9359 8.0583 8.0583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8743 0.8743 0.4487 0.4487 0.0012 0.0012 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3552 0.7164 ( 17003 PWs) bands (ev): -67.9898 -67.9898 -40.0844 -40.0844 -39.1259 -39.1259 -39.0980 -39.0980 -20.9965 -20.9965 -20.9910 -20.9910 -10.9770 -10.9770 -10.9586 -10.9586 -10.5452 -10.5452 -10.5271 -10.5271 -5.9183 -5.9183 -5.7705 -5.7705 -5.2781 -5.2781 -5.0898 -5.0898 -4.5984 -4.5984 -4.5250 -4.5250 0.3306 0.3306 0.4302 0.4302 0.5578 0.5578 0.6675 0.6675 1.1706 1.1706 1.2136 1.2136 1.7445 1.7445 1.8372 1.8372 1.9344 1.9344 2.0914 2.0914 2.5001 2.5001 2.5280 2.5280 3.1205 3.1205 3.1614 3.1614 3.2885 3.2885 3.3529 3.3529 3.4234 3.4234 4.9260 4.9260 7.0299 7.0299 8.1306 8.1306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.1050 0.1050 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3552 1.0575 ( 17011 PWs) bands (ev): -67.9899 -67.9899 -40.0844 -40.0844 -39.1259 -39.1259 -39.0981 -39.0981 -20.9880 -20.9880 -20.9821 -20.9821 -11.0459 -11.0459 -11.0370 -11.0370 -10.6998 -10.6998 -10.6968 -10.6968 -5.6518 -5.6518 -5.5110 -5.5110 -4.8757 -4.8757 -4.7196 -4.7196 -4.3928 -4.3928 -4.3625 -4.3625 0.1408 0.1408 0.3181 0.3181 0.3635 0.3635 0.4167 0.4167 0.9977 0.9977 1.0186 1.0186 1.4841 1.4841 1.5097 1.5097 1.9506 1.9506 2.0123 2.0123 2.1602 2.1602 2.2087 2.2087 3.1108 3.1108 3.1748 3.1748 3.3111 3.3111 3.3629 3.3629 3.3987 3.3987 4.9415 4.9415 7.2042 7.2042 7.6935 7.6935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0218 0.0218 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3552 1.3987 ( 17012 PWs) bands (ev): -67.9899 -67.9899 -40.0844 -40.0844 -39.1260 -39.1260 -39.0981 -39.0981 -20.9891 -20.9891 -20.9833 -20.9833 -11.0378 -11.0378 -11.0315 -11.0315 -10.6784 -10.6784 -10.6748 -10.6748 -5.6825 -5.6825 -5.5294 -5.5294 -4.9721 -4.9721 -4.7935 -4.7935 -4.3834 -4.3834 -4.3580 -4.3580 0.1796 0.1796 0.3482 0.3482 0.3812 0.3812 0.4210 0.4210 0.9623 0.9623 0.9838 0.9838 1.6175 1.6175 1.6596 1.6596 1.9699 1.9699 2.0403 2.0403 2.1318 2.1318 2.1734 2.1734 3.1117 3.1117 3.1733 3.1733 3.3051 3.3051 3.3627 3.3627 3.4035 3.4035 4.9455 4.9455 7.1429 7.1429 7.7840 7.7840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0335 0.0335 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3552 1.7398 ( 17002 PWs) bands (ev): -67.9898 -67.9898 -40.0844 -40.0844 -39.1259 -39.1259 -39.0980 -39.0980 -20.9989 -20.9989 -20.9934 -20.9934 -10.9528 -10.9528 -10.9278 -10.9278 -10.5069 -10.5069 -10.4842 -10.4842 -5.9946 -5.9946 -5.8674 -5.8674 -5.3174 -5.3174 -5.1453 -5.1453 -4.7069 -4.7069 -4.6102 -4.6102 0.3358 0.3358 0.4494 0.4494 0.6603 0.6603 0.7686 0.7686 1.2861 1.2861 1.3472 1.3472 1.6982 1.6982 1.7772 1.7772 1.9251 1.9251 2.1157 2.1157 2.6614 2.6614 2.6911 2.6911 3.1242 3.1242 3.1576 3.1576 3.2882 3.2882 3.3506 3.3506 3.4249 3.4249 4.9040 4.9040 7.0480 7.0480 8.1899 8.1899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.1076 0.1076 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3552-0.3070 ( 17008 PWs) bands (ev): -67.9900 -67.9900 -40.0844 -40.0844 -39.1259 -39.1259 -39.0981 -39.0981 -21.0106 -21.0106 -21.0043 -21.0043 -10.7964 -10.7964 -10.7281 -10.7281 -10.3660 -10.3660 -10.3114 -10.3114 -6.2933 -6.2933 -6.2423 -6.2423 -5.5450 -5.5450 -5.4188 -5.4188 -5.2313 -5.2313 -5.0363 -5.0363 0.3439 0.3439 0.5726 0.5726 1.2381 1.2381 1.2917 1.2917 1.3905 1.3905 1.4354 1.4354 1.7003 1.7003 2.1731 2.1731 2.3167 2.3167 2.3901 2.3901 3.0971 3.0971 3.1256 3.1256 3.2078 3.2078 3.2319 3.2319 3.3003 3.3003 3.3761 3.3761 3.4100 3.4100 4.7155 4.7155 7.3741 7.3741 8.2143 8.2143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9779 0.9779 0.8828 0.8828 0.0470 0.0470 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3552 0.0341 ( 16975 PWs) bands (ev): -67.9893 -67.9893 -40.0843 -40.0843 -39.1258 -39.1258 -39.0980 -39.0980 -21.0150 -21.0150 -21.0083 -21.0083 -10.7152 -10.7152 -10.6119 -10.6119 -10.3519 -10.3519 -10.2671 -10.2671 -6.3531 -6.3531 -6.2840 -6.2840 -5.7518 -5.7518 -5.7059 -5.7059 -5.2842 -5.2842 -5.1461 -5.1461 0.3482 0.3482 0.6313 0.6313 1.2719 1.2719 1.3221 1.3221 1.4841 1.4841 1.5574 1.5574 1.6965 1.6965 2.2662 2.2662 2.9092 2.9092 2.9383 2.9383 3.0877 3.0877 3.1038 3.1038 3.1301 3.1301 3.1620 3.1620 3.3224 3.3224 3.3641 3.3641 3.4159 3.4159 4.6092 4.6092 7.7378 7.7378 7.9497 7.9497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9992 0.9992 0.0096 0.0096 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3552 0.3753 ( 17007 PWs) bands (ev): -67.9900 -67.9900 -40.0844 -40.0844 -39.1259 -39.1259 -39.0981 -39.0981 -21.0086 -21.0086 -21.0025 -21.0025 -10.8286 -10.8286 -10.7705 -10.7705 -10.3830 -10.3830 -10.3364 -10.3364 -6.2537 -6.2537 -6.1962 -6.1962 -5.4836 -5.4836 -5.3335 -5.3335 -5.1743 -5.1743 -4.9722 -4.9722 0.3423 0.3423 0.5480 0.5480 1.1320 1.1320 1.1978 1.1978 1.4341 1.4341 1.4809 1.4809 1.6851 1.6851 2.0531 2.0531 2.1898 2.1898 2.2685 2.2685 3.0776 3.0776 3.1312 3.1312 3.1626 3.1626 3.1949 3.1949 3.2957 3.2957 3.3683 3.3683 3.4139 3.4139 4.7571 4.7571 7.2854 7.2854 8.2453 8.2453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9992 0.9992 0.9913 0.9913 0.0649 0.0649 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6967-0.2388 ( 16985 PWs) bands (ev): -67.9894 -67.9894 -40.0843 -40.0843 -39.1259 -39.1259 -39.0980 -39.0980 -20.9973 -20.9973 -20.9902 -20.9902 -10.9818 -10.9818 -10.9541 -10.9541 -10.5401 -10.5401 -10.5318 -10.5318 -5.9200 -5.9200 -5.7693 -5.7693 -5.2814 -5.2814 -5.0862 -5.0862 -4.5981 -4.5981 -4.5254 -4.5254 0.2282 0.2282 0.5055 0.5055 0.5778 0.5778 0.6614 0.6614 1.1935 1.1935 1.2034 1.2034 1.7951 1.7951 1.8331 1.8331 1.9201 1.9201 2.0958 2.0958 2.4955 2.4955 2.5363 2.5363 3.1226 3.1226 3.1532 3.1532 3.3195 3.3195 3.3648 3.3648 3.4056 3.4056 4.8119 4.8119 6.9926 6.9926 8.2115 8.2115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0119 0.0119 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6967 0.1023 ( 16991 PWs) bands (ev): -67.9895 -67.9895 -40.0843 -40.0843 -39.1259 -39.1259 -39.0980 -39.0980 -20.9967 -20.9967 -20.9891 -20.9891 -10.9649 -10.9649 -10.9271 -10.9271 -10.5973 -10.5973 -10.5809 -10.5809 -5.8298 -5.8298 -5.6501 -5.6501 -5.1716 -5.1716 -4.9649 -4.9649 -4.7857 -4.7857 -4.6845 -4.6845 0.1948 0.1948 0.4901 0.4901 0.5307 0.5307 0.5973 0.5973 1.4549 1.4549 1.4916 1.4916 1.8068 1.8068 1.8644 1.8644 1.9695 1.9695 2.0930 2.0930 2.1679 2.1679 2.2619 2.2619 3.1194 3.1194 3.1499 3.1499 3.3300 3.3300 3.3665 3.3665 3.4007 3.4007 4.7619 4.7619 7.1565 7.1565 7.9385 7.9385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0055 0.0055 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6967 0.4435 ( 16989 PWs) bands (ev): -67.9895 -67.9895 -40.0843 -40.0843 -39.1259 -39.1259 -39.0980 -39.0980 -20.9989 -20.9989 -20.9929 -20.9929 -10.9941 -10.9941 -10.9821 -10.9821 -10.4403 -10.4403 -10.4340 -10.4340 -6.1010 -6.1010 -6.0224 -6.0224 -5.3366 -5.3366 -5.1991 -5.1991 -4.4265 -4.4265 -4.4134 -4.4134 0.3050 0.3050 0.5143 0.5143 0.7325 0.7325 0.8032 0.8032 0.9919 0.9919 1.0290 1.0290 1.5734 1.5734 1.6337 1.6337 1.8685 1.8685 2.1349 2.1349 2.9269 2.9269 2.9661 2.9661 3.1430 3.1430 3.1598 3.1598 3.2979 3.2979 3.3620 3.3620 3.4136 3.4136 4.9099 4.9099 6.8084 6.8084 8.6422 8.6422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9993 0.9993 0.0558 0.0558 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6967 0.7846 ( 17004 PWs) bands (ev): -67.9899 -67.9899 -40.0844 -40.0844 -39.1259 -39.1259 -39.0981 -39.0981 -21.0025 -21.0025 -20.9984 -20.9984 -10.9341 -10.9341 -10.9146 -10.9146 -10.3817 -10.3817 -10.3576 -10.3576 -6.2247 -6.2247 -6.1955 -6.1955 -5.3701 -5.3701 -5.2680 -5.2680 -4.7221 -4.7221 -4.6214 -4.6214 0.3877 0.3877 0.4769 0.4769 1.0425 1.0425 1.1531 1.1531 1.2513 1.2513 1.2964 1.2964 1.3535 1.3535 1.4808 1.4808 1.8405 1.8405 2.2197 2.2197 3.0760 3.0760 3.1555 3.1555 3.1950 3.1950 3.2383 3.2383 3.2764 3.2764 3.3769 3.3769 3.4106 3.4106 4.9515 4.9515 6.9263 6.9263 8.5536 8.5536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9913 0.9913 0.8244 0.8244 0.2225 0.2225 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6967-1.2622 ( 16984 PWs) bands (ev): -67.9894 -67.9894 -40.0843 -40.0843 -39.1259 -39.1259 -39.0979 -39.0979 -21.0049 -21.0049 -21.0014 -21.0014 -10.8298 -10.8298 -10.7686 -10.7686 -10.4751 -10.4751 -10.4145 -10.4145 -6.0944 -6.0944 -5.9671 -5.9671 -5.4141 -5.4141 -5.3165 -5.3165 -5.1894 -5.1894 -5.0218 -5.0218 0.4210 0.4210 0.4894 0.4894 0.8683 0.8683 0.9832 0.9832 1.5249 1.5249 1.6557 1.6557 1.7085 1.7085 2.1957 2.1957 2.3274 2.3274 2.3638 2.3638 2.6774 2.6774 2.7073 2.7073 3.1238 3.1238 3.1501 3.1501 3.2815 3.2815 3.3336 3.3336 3.4416 3.4416 4.8821 4.8821 7.4960 7.4960 7.8451 7.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.1643 0.1643 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6967-0.9211 ( 16988 PWs) bands (ev): -67.9895 -67.9895 -40.0843 -40.0843 -39.1259 -39.1259 -39.0980 -39.0980 -21.0038 -21.0038 -21.0001 -21.0001 -10.8876 -10.8876 -10.8527 -10.8527 -10.4120 -10.4120 -10.3754 -10.3754 -6.1880 -6.1880 -6.1220 -6.1220 -5.3964 -5.3964 -5.2635 -5.2635 -4.9560 -4.9560 -4.8034 -4.8034 0.4110 0.4110 0.4731 0.4731 0.9606 0.9606 1.0697 1.0697 1.4426 1.4426 1.4817 1.4817 1.5434 1.5434 1.7224 1.7224 1.9465 1.9465 2.2517 2.2517 3.0264 3.0264 3.0710 3.0710 3.1477 3.1477 3.1689 3.1689 3.2773 3.2773 3.3575 3.3575 3.4244 3.4244 4.9215 4.9215 7.1206 7.1206 8.2847 8.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9987 0.9987 0.2112 0.2112 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6967-0.5799 ( 16996 PWs) bands (ev): -67.9896 -67.9896 -40.0844 -40.0844 -39.1259 -39.1259 -39.0980 -39.0980 -21.0003 -21.0003 -20.9951 -20.9951 -10.9809 -10.9809 -10.9754 -10.9754 -10.3944 -10.3944 -10.3823 -10.3823 -6.1884 -6.1884 -6.1506 -6.1506 -5.3480 -5.3480 -5.2413 -5.2413 -4.4681 -4.4681 -4.4347 -4.4347 0.3456 0.3456 0.5031 0.5031 0.8554 0.8554 0.9212 0.9212 1.0750 1.0750 1.1232 1.1232 1.3915 1.3915 1.4811 1.4811 1.8423 1.8423 2.1686 2.1686 3.0544 3.0544 3.1473 3.1473 3.1613 3.1613 3.2068 3.2068 3.2856 3.2856 3.3696 3.3696 3.4122 3.4122 4.9525 4.9525 6.7851 6.7851 8.7548 8.7548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9993 0.9993 0.9794 0.9794 0.1269 0.1269 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4337 0.0000 ( 17013 PWs) bands (ev): -67.9900 -67.9900 -40.0844 -40.0844 -39.1260 -39.1260 -39.0981 -39.0981 -21.0082 -21.0082 -20.9983 -20.9983 -10.8331 -10.8331 -10.7538 -10.7538 -10.4717 -10.4717 -10.4263 -10.4263 -6.0887 -6.0887 -5.9460 -5.9460 -5.3935 -5.3935 -5.3678 -5.3678 -5.2007 -5.2007 -5.0267 -5.0267 0.1721 0.1721 0.6428 0.6428 0.9161 0.9161 0.9420 0.9420 1.6333 1.6333 1.7505 1.7505 1.9442 1.9442 2.0328 2.0328 2.4035 2.4035 2.5025 2.5025 2.5569 2.5569 2.6313 2.6313 3.1066 3.1066 3.1286 3.1286 3.3483 3.3483 3.3673 3.3673 3.4050 3.4050 4.4327 4.4327 7.4886 7.4886 8.0498 8.0498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0014 0.0014 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4337 0.3411 ( 16999 PWs) bands (ev): -67.9897 -67.9897 -40.0844 -40.0844 -39.1259 -39.1259 -39.0980 -39.0980 -21.0056 -21.0056 -20.9969 -20.9969 -10.9205 -10.9205 -10.8766 -10.8766 -10.3855 -10.3855 -10.3709 -10.3709 -6.2138 -6.2138 -6.1654 -6.1654 -5.4031 -5.4031 -5.2471 -5.2471 -4.8375 -4.8375 -4.7104 -4.7104 0.2038 0.2038 0.6007 0.6007 1.0567 1.0567 1.0809 1.0809 1.3374 1.3374 1.4124 1.4124 1.5533 1.5533 1.6295 1.6295 1.9322 1.9322 2.1900 2.1900 3.0674 3.0674 3.1225 3.1225 3.1573 3.1573 3.2074 3.2074 3.3516 3.3516 3.3589 3.3589 3.3953 3.3953 4.6159 4.6159 7.0296 7.0296 8.6526 8.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9785 0.9785 0.0011 0.0011 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4337 0.6823 ( 16979 PWs) bands (ev): -67.9892 -67.9892 -40.0843 -40.0843 -39.1259 -39.1259 -39.0979 -39.0979 -20.9998 -20.9998 -20.9937 -20.9937 -10.9922 -10.9922 -10.9794 -10.9794 -10.4130 -10.4130 -10.4064 -10.4064 -6.1511 -6.1511 -6.0937 -6.0937 -5.3454 -5.3454 -5.2204 -5.2204 -4.4282 -4.4282 -4.4165 -4.4165 0.2963 0.2963 0.5388 0.5388 0.7958 0.7958 0.8545 0.8545 1.0123 1.0123 1.0629 1.0629 1.4862 1.4862 1.5558 1.5558 1.8433 1.8433 2.1659 2.1659 3.0130 3.0130 3.0690 3.0690 3.1566 3.1566 3.1733 3.1733 3.3086 3.3086 3.3594 3.3594 3.4109 3.4109 4.8977 4.8977 6.7884 6.7884 8.7545 8.7545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9982 0.9982 0.0261 0.0261 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4337 1.0234 ( 17005 PWs) bands (ev): -67.9898 -67.9898 -40.0844 -40.0844 -39.1260 -39.1260 -39.0981 -39.0981 -20.9952 -20.9952 -20.9913 -20.9913 -10.9646 -10.9646 -10.9475 -10.9475 -10.5809 -10.5809 -10.5520 -10.5520 -5.8639 -5.8639 -5.7019 -5.7019 -5.2310 -5.2310 -5.0348 -5.0348 -4.6911 -4.6911 -4.5997 -4.5997 0.3563 0.3563 0.4419 0.4419 0.4967 0.4967 0.6376 0.6376 1.2463 1.2463 1.3584 1.3584 1.6721 1.6721 1.8823 1.8823 1.9387 1.9387 2.1565 2.1565 2.3495 2.3495 2.3596 2.3596 3.1175 3.1175 3.1700 3.1700 3.2863 3.2863 3.3200 3.3200 3.4538 3.4538 4.9788 4.9788 7.1599 7.1599 7.9497 7.9497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.1215 0.1215 0.0115 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3415 0.4776 ( 16975 PWs) bands (ev): -67.9892 -67.9892 -40.0843 -40.0843 -39.1258 -39.1258 -39.0979 -39.0979 -21.0029 -21.0029 -20.9962 -20.9962 -10.9595 -10.9595 -10.9346 -10.9346 -10.3734 -10.3734 -10.3620 -10.3620 -6.2232 -6.2232 -6.2052 -6.2052 -5.3724 -5.3724 -5.2522 -5.2522 -4.6188 -4.6188 -4.5420 -4.5420 0.2962 0.2962 0.5176 0.5176 1.0410 1.0410 1.0889 1.0889 1.2039 1.2039 1.2618 1.2618 1.3044 1.3044 1.4354 1.4354 1.9541 1.9541 2.1068 2.1068 3.0785 3.0785 3.1455 3.1455 3.2275 3.2275 3.2390 3.2390 3.2922 3.2922 3.3777 3.3777 3.4137 3.4137 4.8415 4.8415 6.8533 6.8533 8.7738 8.7738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9123 0.9123 0.8172 0.8172 0.0821 0.0821 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3415 0.8187 ( 16986 PWs) bands (ev): -67.9894 -67.9894 -40.0843 -40.0843 -39.1259 -39.1259 -39.0980 -39.0980 -20.9979 -20.9979 -20.9923 -20.9923 -10.9901 -10.9901 -10.9805 -10.9805 -10.4739 -10.4739 -10.4639 -10.4639 -6.0420 -6.0420 -5.9406 -5.9406 -5.3238 -5.3238 -5.1724 -5.1724 -4.4609 -4.4609 -4.4272 -4.4272 0.3444 0.3444 0.4555 0.4555 0.6654 0.6654 0.7576 0.7576 1.0188 1.0188 1.0394 1.0394 1.6499 1.6499 1.7101 1.7101 1.9077 1.9077 2.0910 2.0910 2.8047 2.8047 2.8375 2.8375 3.1306 3.1306 3.1602 3.1602 3.2837 3.2837 3.3659 3.3659 3.4163 3.4163 4.9409 4.9409 6.8578 6.8578 8.4708 8.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9993 0.1431 0.1431 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3415 1.1599 ( 17002 PWs) bands (ev): -67.9897 -67.9897 -40.0844 -40.0844 -39.1259 -39.1259 -39.0981 -39.0981 -20.9955 -20.9955 -20.9900 -20.9900 -10.9553 -10.9553 -10.9237 -10.9237 -10.6172 -10.6172 -10.5874 -10.5874 -5.8057 -5.8057 -5.6296 -5.6296 -5.1048 -5.1048 -4.9222 -4.9222 -4.8398 -4.8398 -4.7665 -4.7665 0.3070 0.3070 0.4183 0.4183 0.4851 0.4851 0.5930 0.5930 1.4931 1.4931 1.6632 1.6632 1.7376 1.7376 1.8279 1.8279 1.9995 1.9995 2.0311 2.0311 2.1079 2.1079 2.1808 2.1808 3.1169 3.1169 3.1620 3.1620 3.2993 3.2993 3.3335 3.3335 3.4340 3.4340 4.9018 4.9018 7.3771 7.3771 7.6665 7.6665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0505 0.0505 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3415 1.5010 ( 16999 PWs) bands (ev): -67.9897 -67.9897 -40.0844 -40.0844 -39.1259 -39.1259 -39.0980 -39.0980 -20.9971 -20.9971 -20.9916 -20.9916 -10.9848 -10.9848 -10.9714 -10.9714 -10.5096 -10.5096 -10.4959 -10.4959 -5.9792 -5.9792 -5.8539 -5.8539 -5.3064 -5.3064 -5.1361 -5.1361 -4.5195 -4.5195 -4.4657 -4.4657 0.3394 0.3394 0.4410 0.4410 0.6067 0.6067 0.7115 0.7115 1.0780 1.0780 1.1068 1.1068 1.7095 1.7095 1.7795 1.7795 1.9143 1.9143 2.0904 2.0904 2.6605 2.6605 2.6876 2.6876 3.1246 3.1246 3.1609 3.1609 3.2852 3.2852 3.3595 3.3595 3.4193 3.4193 4.9355 4.9355 6.9335 6.9335 8.3037 8.3037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.1306 0.1306 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3415-0.5458 ( 16981 PWs) bands (ev): -67.9893 -67.9893 -40.0843 -40.0843 -39.1259 -39.1259 -39.0980 -39.0980 -21.0018 -21.0018 -20.9955 -20.9955 -10.9748 -10.9748 -10.9555 -10.9555 -10.3781 -10.3781 -10.3700 -10.3700 -6.2119 -6.2119 -6.1894 -6.1894 -5.3622 -5.3622 -5.2464 -5.2464 -4.5324 -4.5324 -4.4782 -4.4782 0.3103 0.3103 0.5075 0.5075 0.9589 0.9589 0.9890 0.9890 1.1688 1.1688 1.1893 1.1893 1.3299 1.3299 1.4312 1.4312 1.9412 1.9412 2.1034 2.1034 3.0718 3.0718 3.1489 3.1489 3.2103 3.2103 3.2278 3.2278 3.2878 3.2878 3.3770 3.3770 3.4139 3.4139 4.8788 4.8788 6.8040 6.8040 8.8197 8.8197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9736 0.9736 0.9108 0.9108 0.1104 0.1104 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3415-0.2047 ( 17003 PWs) bands (ev): -67.9898 -67.9898 -40.0844 -40.0844 -39.1260 -39.1260 -39.0980 -39.0980 -21.0064 -21.0064 -20.9986 -20.9986 -10.8696 -10.8696 -10.8152 -10.8152 -10.4289 -10.4289 -10.3942 -10.3942 -6.1567 -6.1567 -6.0665 -6.0665 -5.4193 -5.4193 -5.2501 -5.2501 -5.0734 -5.0734 -4.8889 -4.8889 0.2588 0.2588 0.5633 0.5633 0.9515 0.9515 1.0112 1.0112 1.5281 1.5281 1.6113 1.6113 1.7724 1.7724 1.8781 1.8781 2.0603 2.0603 2.1702 2.1702 2.9381 2.9381 2.9809 2.9809 3.1301 3.1301 3.1403 3.1403 3.3150 3.3150 3.3588 3.3588 3.4138 3.4138 4.6740 4.6740 7.2296 7.2296 8.2581 8.2582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.0165 0.0165 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3415 0.1365 ( 16994 PWs) bands (ev): -67.9896 -67.9896 -40.0844 -40.0844 -39.1259 -39.1259 -39.0980 -39.0980 -21.0069 -21.0069 -20.9989 -20.9989 -10.8492 -10.8492 -10.7859 -10.7859 -10.4513 -10.4513 -10.4086 -10.4086 -6.1230 -6.1230 -6.0101 -6.0101 -5.4246 -5.4246 -5.2617 -5.2617 -5.1655 -5.1655 -4.9623 -4.9623 0.2545 0.2545 0.5719 0.5719 0.9213 0.9213 0.9816 0.9816 1.5916 1.5916 1.6786 1.6786 1.8241 1.8241 2.0098 2.0098 2.1378 2.1378 2.2591 2.2591 2.8151 2.8151 2.8567 2.8567 3.1259 3.1259 3.1340 3.1340 3.3214 3.3214 3.3541 3.3541 3.4162 3.4162 4.6439 4.6439 7.3468 7.3468 8.1115 8.1115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0103 0.0103 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0785 0.7164 ( 17003 PWs) bands (ev): -67.9898 -67.9898 -40.0844 -40.0844 -39.1259 -39.1259 -39.0980 -39.0980 -20.9965 -20.9965 -20.9910 -20.9910 -10.9770 -10.9770 -10.9586 -10.9586 -10.5452 -10.5452 -10.5271 -10.5271 -5.9183 -5.9183 -5.7705 -5.7705 -5.2781 -5.2781 -5.0898 -5.0898 -4.5984 -4.5984 -4.5250 -4.5250 0.3306 0.3306 0.4302 0.4302 0.5578 0.5578 0.6675 0.6675 1.1706 1.1706 1.2136 1.2136 1.7445 1.7445 1.8372 1.8372 1.9344 1.9344 2.0914 2.0914 2.5001 2.5001 2.5280 2.5280 3.1205 3.1205 3.1614 3.1614 3.2885 3.2885 3.3529 3.3529 3.4234 3.4234 4.9260 4.9260 7.0299 7.0299 8.1306 8.1306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.1050 0.1050 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0785 1.0575 ( 17011 PWs) bands (ev): -67.9899 -67.9899 -40.0844 -40.0844 -39.1259 -39.1259 -39.0981 -39.0981 -20.9880 -20.9880 -20.9821 -20.9821 -11.0459 -11.0459 -11.0370 -11.0370 -10.6998 -10.6998 -10.6968 -10.6968 -5.6518 -5.6518 -5.5110 -5.5110 -4.8757 -4.8757 -4.7196 -4.7196 -4.3928 -4.3928 -4.3625 -4.3625 0.1408 0.1408 0.3181 0.3181 0.3635 0.3635 0.4167 0.4167 0.9977 0.9977 1.0186 1.0186 1.4841 1.4841 1.5097 1.5097 1.9506 1.9506 2.0123 2.0123 2.1602 2.1602 2.2087 2.2087 3.1108 3.1108 3.1748 3.1748 3.3111 3.3111 3.3629 3.3629 3.3987 3.3987 4.9415 4.9415 7.2042 7.2042 7.6935 7.6935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0218 0.0218 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0785 1.3987 ( 17012 PWs) bands (ev): -67.9899 -67.9899 -40.0844 -40.0844 -39.1260 -39.1260 -39.0981 -39.0981 -20.9891 -20.9891 -20.9833 -20.9833 -11.0378 -11.0378 -11.0315 -11.0315 -10.6784 -10.6784 -10.6748 -10.6748 -5.6825 -5.6825 -5.5294 -5.5294 -4.9721 -4.9721 -4.7935 -4.7935 -4.3834 -4.3834 -4.3580 -4.3580 0.1796 0.1796 0.3482 0.3482 0.3812 0.3812 0.4210 0.4210 0.9623 0.9623 0.9838 0.9838 1.6175 1.6175 1.6596 1.6596 1.9699 1.9699 2.0403 2.0403 2.1318 2.1318 2.1734 2.1734 3.1117 3.1117 3.1733 3.1733 3.3051 3.3051 3.3627 3.3627 3.4035 3.4035 4.9455 4.9455 7.1429 7.1429 7.7840 7.7840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0335 0.0335 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0785 1.7398 ( 17002 PWs) bands (ev): -67.9898 -67.9898 -40.0844 -40.0844 -39.1259 -39.1259 -39.0980 -39.0980 -20.9989 -20.9989 -20.9934 -20.9934 -10.9528 -10.9528 -10.9278 -10.9278 -10.5069 -10.5069 -10.4842 -10.4842 -5.9946 -5.9946 -5.8674 -5.8674 -5.3174 -5.3174 -5.1453 -5.1453 -4.7069 -4.7069 -4.6102 -4.6102 0.3358 0.3358 0.4494 0.4494 0.6603 0.6603 0.7686 0.7686 1.2861 1.2861 1.3472 1.3472 1.6982 1.6982 1.7772 1.7772 1.9251 1.9251 2.1157 2.1157 2.6614 2.6614 2.6911 2.6911 3.1242 3.1242 3.1576 3.1576 3.2882 3.2882 3.3506 3.3506 3.4249 3.4249 4.9040 4.9040 7.0480 7.0480 8.1899 8.1899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.1076 0.1076 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0785-0.3070 ( 17008 PWs) bands (ev): -67.9900 -67.9900 -40.0844 -40.0844 -39.1259 -39.1259 -39.0981 -39.0981 -21.0106 -21.0106 -21.0043 -21.0043 -10.7964 -10.7964 -10.7281 -10.7281 -10.3660 -10.3660 -10.3114 -10.3114 -6.2933 -6.2933 -6.2423 -6.2423 -5.5450 -5.5450 -5.4188 -5.4188 -5.2313 -5.2313 -5.0363 -5.0363 0.3439 0.3439 0.5726 0.5726 1.2381 1.2381 1.2917 1.2917 1.3905 1.3905 1.4354 1.4354 1.7003 1.7003 2.1731 2.1731 2.3167 2.3167 2.3901 2.3901 3.0971 3.0971 3.1256 3.1256 3.2078 3.2078 3.2319 3.2319 3.3003 3.3003 3.3761 3.3761 3.4100 3.4100 4.7155 4.7155 7.3741 7.3741 8.2143 8.2143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9779 0.9779 0.8828 0.8828 0.0470 0.0470 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0785 0.0341 ( 16975 PWs) bands (ev): -67.9893 -67.9893 -40.0843 -40.0843 -39.1258 -39.1258 -39.0980 -39.0980 -21.0150 -21.0150 -21.0083 -21.0083 -10.7152 -10.7152 -10.6119 -10.6119 -10.3519 -10.3519 -10.2671 -10.2671 -6.3531 -6.3531 -6.2840 -6.2840 -5.7518 -5.7518 -5.7059 -5.7059 -5.2842 -5.2842 -5.1461 -5.1461 0.3482 0.3482 0.6313 0.6313 1.2719 1.2719 1.3221 1.3221 1.4841 1.4841 1.5574 1.5574 1.6965 1.6965 2.2662 2.2662 2.9092 2.9092 2.9383 2.9383 3.0877 3.0877 3.1038 3.1038 3.1301 3.1301 3.1620 3.1620 3.3224 3.3224 3.3641 3.3641 3.4159 3.4159 4.6092 4.6092 7.7378 7.7378 7.9497 7.9497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9992 0.9992 0.0096 0.0096 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0785 0.3753 ( 17007 PWs) bands (ev): -67.9900 -67.9900 -40.0844 -40.0844 -39.1259 -39.1259 -39.0981 -39.0981 -21.0086 -21.0086 -21.0025 -21.0025 -10.8286 -10.8286 -10.7705 -10.7705 -10.3830 -10.3830 -10.3364 -10.3364 -6.2537 -6.2537 -6.1962 -6.1962 -5.4836 -5.4836 -5.3335 -5.3335 -5.1743 -5.1743 -4.9722 -4.9722 0.3423 0.3423 0.5480 0.5480 1.1320 1.1320 1.1978 1.1978 1.4341 1.4341 1.4809 1.4809 1.6851 1.6851 2.0531 2.0531 2.1898 2.1898 2.2685 2.2685 3.0776 3.0776 3.1312 3.1312 3.1626 3.1626 3.1949 3.1949 3.2957 3.2957 3.3683 3.3683 3.4139 3.4139 4.7571 4.7571 7.2854 7.2854 8.2453 8.2453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9992 0.9992 0.9913 0.9913 0.0649 0.0649 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1845 0.9552 ( 17030 PWs) bands (ev): -67.9903 -67.9903 -40.0845 -40.0845 -39.1260 -39.1260 -39.0982 -39.0982 -20.9869 -20.9869 -20.9816 -20.9816 -11.0478 -11.0478 -11.0448 -11.0448 -10.7241 -10.7241 -10.7091 -10.7091 -5.6246 -5.6246 -5.5012 -5.5012 -4.7648 -4.7648 -4.6478 -4.6478 -4.4128 -4.4128 -4.3943 -4.3943 0.1235 0.1235 0.2943 0.2943 0.3356 0.3356 0.4274 0.4274 1.0606 1.0606 1.1687 1.1687 1.2855 1.2855 1.2975 1.2975 1.8535 1.8535 2.0446 2.0446 2.1875 2.1875 2.2535 2.2535 3.1081 3.1081 3.1797 3.1797 3.3005 3.3005 3.3266 3.3266 3.4418 3.4418 4.9720 4.9720 7.3355 7.3355 7.5549 7.5549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0464 0.0464 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1845 1.2963 ( 17035 PWs) bands (ev): -67.9904 -67.9904 -40.0845 -40.0845 -39.1260 -39.1260 -39.0983 -39.0983 -20.9844 -20.9844 -20.9787 -20.9787 -11.0807 -11.0807 -11.0757 -11.0757 -10.7542 -10.7542 -10.7451 -10.7451 -5.5784 -5.5784 -5.4811 -5.4811 -4.6250 -4.6250 -4.5702 -4.5702 -4.2654 -4.2654 -4.2527 -4.2527 0.0333 0.0333 0.2145 0.2145 0.3254 0.3254 0.4383 0.4383 0.8981 0.8981 0.9679 0.9679 1.1135 1.1135 1.1185 1.1185 1.8572 1.8572 2.0247 2.0247 2.2442 2.2442 2.3194 2.3194 3.1062 3.1062 3.1819 3.1819 3.3056 3.3056 3.3357 3.3357 3.4317 3.4317 4.9657 4.9657 7.2633 7.2633 7.6179 7.6179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0323 0.0323 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1845 1.6375 ( 17020 PWs) bands (ev): -67.9902 -67.9902 -40.0844 -40.0844 -39.1260 -39.1260 -39.0981 -39.0981 -20.9935 -20.9935 -20.9891 -20.9891 -10.9689 -10.9689 -10.9455 -10.9455 -10.6396 -10.6396 -10.6080 -10.6080 -5.7683 -5.7683 -5.5986 -5.5986 -5.0468 -5.0468 -4.8732 -4.8732 -4.7694 -4.7694 -4.7319 -4.7319 0.3477 0.3477 0.3730 0.3730 0.4421 0.4421 0.5477 0.5477 1.3955 1.3955 1.6424 1.6424 1.6883 1.6883 1.7186 1.7186 1.9311 1.9311 2.0226 2.0226 2.0869 2.0869 2.2050 2.2050 3.1139 3.1139 3.1703 3.1703 3.2890 3.2890 3.3164 3.3164 3.4536 3.4536 4.9635 4.9635 7.4934 7.4934 7.5200 7.5200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.1022 0.1022 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1845 1.9786 ( 16976 PWs) bands (ev): -67.9893 -67.9893 -40.0843 -40.0843 -39.1259 -39.1259 -39.0979 -39.0979 -21.0078 -21.0078 -21.0043 -21.0043 -10.7885 -10.7885 -10.7131 -10.7131 -10.4417 -10.4417 -10.3698 -10.3698 -6.1698 -6.1698 -6.0554 -6.0554 -5.5134 -5.5134 -5.4726 -5.4726 -5.2276 -5.2276 -5.0863 -5.0863 0.4280 0.4280 0.5234 0.5234 0.9842 0.9842 1.0868 1.0868 1.5241 1.5241 1.6159 1.6159 1.6664 1.6664 2.2790 2.2790 2.5848 2.5848 2.6236 2.6236 2.7344 2.7344 2.7732 2.7732 3.1239 3.1239 3.1442 3.1442 3.2829 3.2829 3.3408 3.3408 3.4366 3.4366 4.8472 4.8472 7.6204 7.6204 7.8001 7.8001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.1509 0.1509 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1845-0.0682 ( 16973 PWs) bands (ev): -67.9894 -67.9894 -40.0843 -40.0843 -39.1258 -39.1258 -39.0979 -39.0979 -21.0166 -21.0166 -21.0128 -21.0128 -10.6695 -10.6695 -10.5555 -10.5555 -10.3070 -10.3070 -10.2059 -10.2059 -6.4510 -6.4510 -6.4105 -6.4105 -5.8871 -5.8871 -5.8302 -5.8302 -5.2835 -5.2835 -5.1952 -5.1952 0.4488 0.4488 0.6312 0.6312 1.4141 1.4141 1.4364 1.4364 1.4493 1.4493 1.4915 1.4915 1.5244 1.5244 2.4132 2.4132 3.0944 3.0944 3.1105 3.1105 3.1269 3.1269 3.1357 3.1357 3.2619 3.2619 3.2857 3.2857 3.3185 3.3185 3.3884 3.3884 3.4268 3.4268 4.7147 4.7147 7.8017 7.8017 7.8707 7.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.4531 0.4531 0.1266 0.1266 0.0128 0.0128 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1845 0.2729 ( 16978 PWs) bands (ev): -67.9894 -67.9894 -40.0843 -40.0843 -39.1259 -39.1259 -39.0979 -39.0979 -21.0125 -21.0125 -21.0090 -21.0090 -10.7247 -10.7247 -10.6292 -10.6292 -10.3700 -10.3700 -10.2828 -10.2828 -6.3218 -6.3218 -6.2447 -6.2447 -5.7174 -5.7174 -5.6679 -5.6679 -5.2655 -5.2655 -5.1495 -5.1495 0.4393 0.4393 0.5807 0.5807 1.2077 1.2077 1.2808 1.2808 1.5087 1.5087 1.5254 1.5254 1.5802 1.5802 2.3530 2.3530 2.8706 2.8706 2.8973 2.8973 3.0258 3.0258 3.0502 3.0502 3.1170 3.1170 3.1493 3.1493 3.2853 3.2853 3.3643 3.3643 3.4221 3.4221 4.7821 4.7821 7.7154 7.7154 7.8540 7.8540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.1292 0.1292 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1845 0.6140 ( 16983 PWs) bands (ev): -67.9893 -67.9893 -40.0843 -40.0843 -39.1258 -39.1258 -39.0980 -39.0980 -20.9991 -20.9991 -20.9953 -20.9953 -10.8993 -10.8993 -10.8567 -10.8567 -10.5640 -10.5640 -10.5173 -10.5173 -5.9140 -5.9140 -5.7460 -5.7460 -5.2108 -5.2108 -5.1049 -5.1049 -5.0198 -5.0198 -4.9236 -4.9236 0.4039 0.4039 0.4282 0.4282 0.6197 0.6197 0.7532 0.7532 1.5066 1.5066 1.7623 1.7623 1.8193 1.8193 2.0403 2.0403 2.0873 2.0873 2.1481 2.1481 2.2586 2.2586 2.3176 2.3176 3.1191 3.1191 3.1620 3.1620 3.2836 3.2836 3.3213 3.3213 3.4532 3.4532 4.9317 4.9317 7.5166 7.5166 7.6481 7.6481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.1441 0.1441 0.0104 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8674 0.0000 ( 17004 PWs) bands (ev): -67.9897 -67.9897 -40.0844 -40.0844 -39.1259 -39.1259 -39.0981 -39.0981 -20.9874 -20.9874 -20.9810 -20.9810 -11.0550 -11.0550 -11.0379 -11.0379 -10.7178 -10.7178 -10.7151 -10.7151 -5.6288 -5.6288 -5.4971 -5.4971 -4.7653 -4.7653 -4.6474 -4.6474 -4.4075 -4.4075 -4.3996 -4.3996 0.0912 0.0912 0.2855 0.2855 0.3240 0.3240 0.4677 0.4677 1.1078 1.1078 1.1374 1.1374 1.2748 1.2748 1.3050 1.3050 1.8701 1.8701 2.0668 2.0668 2.1882 2.1882 2.2366 2.2366 3.1101 3.1101 3.1742 3.1742 3.3174 3.3174 3.3433 3.3433 3.4314 3.4314 4.9083 4.9083 7.1342 7.1342 7.7444 7.7444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0138 0.0138 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8674 0.3411 ( 17018 PWs) bands (ev): -67.9901 -67.9901 -40.0844 -40.0844 -39.1260 -39.1260 -39.0981 -39.0981 -20.9920 -20.9920 -20.9868 -20.9868 -11.0107 -11.0107 -11.0088 -11.0088 -10.6217 -10.6217 -10.6066 -10.6066 -5.7798 -5.7798 -5.6118 -5.6118 -5.1571 -5.1571 -4.9537 -4.9537 -4.4386 -4.4386 -4.4027 -4.4027 0.2758 0.2758 0.3766 0.3766 0.4710 0.4710 0.5004 0.5004 0.9835 0.9835 1.0384 1.0384 1.6911 1.6911 1.9009 1.9009 1.9820 1.9820 2.1154 2.1154 2.1885 2.1885 2.2279 2.2279 3.1147 3.1147 3.1724 3.1724 3.3008 3.3008 3.3272 3.3272 3.4435 3.4435 4.9604 4.9604 7.0368 7.0368 8.0021 8.0021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0454 0.0454 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8674 0.6823 ( 16977 PWs) bands (ev): -67.9892 -67.9892 -40.0843 -40.0843 -39.1258 -39.1258 -39.0979 -39.0979 -21.0023 -21.0023 -20.9997 -20.9997 -10.8906 -10.8906 -10.8576 -10.8576 -10.4391 -10.4391 -10.4000 -10.4000 -6.1396 -6.1396 -6.0550 -6.0550 -5.3814 -5.3814 -5.2422 -5.2422 -4.9526 -4.9526 -4.8015 -4.8015 0.4256 0.4256 0.4695 0.4695 0.8711 0.8711 0.9979 0.9979 1.4263 1.4263 1.5335 1.5335 1.5873 1.5873 1.7351 1.7351 1.9395 1.9395 2.2690 2.2690 2.9454 2.9454 2.9588 2.9588 3.1377 3.1377 3.1625 3.1625 3.2747 3.2747 3.3451 3.3451 3.4345 3.4345 4.9555 4.9555 7.1534 7.1534 8.1998 8.1998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9992 0.9992 0.2446 0.2446 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8674 1.0234 ( 16978 PWs) bands (ev): -67.9894 -67.9894 -40.0843 -40.0843 -39.1258 -39.1258 -39.0980 -39.0980 -21.0106 -21.0106 -21.0101 -21.0101 -10.7390 -10.7390 -10.6557 -10.6557 -10.3554 -10.3554 -10.2764 -10.2764 -6.3392 -6.3392 -6.2836 -6.2836 -5.6733 -5.6733 -5.6045 -5.6045 -5.2592 -5.2592 -5.1302 -5.1302 0.4826 0.4826 0.5559 0.5559 1.2604 1.2604 1.3574 1.3574 1.4094 1.4094 1.4585 1.4585 1.5088 1.5088 2.3762 2.3762 2.6523 2.6523 2.6890 2.6890 3.1080 3.1080 3.1235 3.1235 3.1976 3.1976 3.2418 3.2418 3.2687 3.2687 3.3817 3.3817 3.4170 3.4170 4.8500 4.8500 7.5567 7.5567 8.0006 8.0614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9895 0.9895 0.7841 0.7841 0.3348 0.3348 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6044 0.2388 ( 16985 PWs) bands (ev): -67.9894 -67.9894 -40.0843 -40.0843 -39.1259 -39.1259 -39.0980 -39.0980 -20.9973 -20.9973 -20.9902 -20.9902 -10.9818 -10.9818 -10.9541 -10.9541 -10.5401 -10.5401 -10.5318 -10.5318 -5.9200 -5.9200 -5.7693 -5.7693 -5.2814 -5.2814 -5.0862 -5.0862 -4.5981 -4.5981 -4.5254 -4.5254 0.2282 0.2282 0.5055 0.5055 0.5778 0.5778 0.6614 0.6614 1.1935 1.1935 1.2034 1.2034 1.7951 1.7951 1.8331 1.8331 1.9201 1.9201 2.0958 2.0958 2.4955 2.4955 2.5363 2.5363 3.1226 3.1226 3.1532 3.1532 3.3195 3.3195 3.3648 3.3648 3.4056 3.4056 4.8119 4.8119 6.9926 6.9926 8.2115 8.2115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0119 0.0119 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6044 0.5799 ( 16996 PWs) bands (ev): -67.9896 -67.9896 -40.0844 -40.0844 -39.1259 -39.1259 -39.0980 -39.0980 -21.0003 -21.0003 -20.9951 -20.9951 -10.9809 -10.9809 -10.9754 -10.9754 -10.3944 -10.3944 -10.3823 -10.3823 -6.1884 -6.1884 -6.1506 -6.1506 -5.3480 -5.3480 -5.2413 -5.2413 -4.4681 -4.4681 -4.4347 -4.4347 0.3456 0.3456 0.5031 0.5031 0.8554 0.8554 0.9212 0.9212 1.0750 1.0750 1.1232 1.1232 1.3915 1.3915 1.4811 1.4811 1.8423 1.8423 2.1686 2.1686 3.0544 3.0544 3.1473 3.1473 3.1613 3.1613 3.2068 3.2068 3.2856 3.2856 3.3696 3.3696 3.4122 3.4122 4.9525 4.9525 6.7851 6.7851 8.7548 8.7548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9993 0.9993 0.9794 0.9794 0.1269 0.1269 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6044 0.9211 ( 16988 PWs) bands (ev): -67.9895 -67.9895 -40.0843 -40.0843 -39.1259 -39.1259 -39.0980 -39.0980 -21.0038 -21.0038 -21.0001 -21.0001 -10.8876 -10.8876 -10.8527 -10.8527 -10.4120 -10.4120 -10.3754 -10.3754 -6.1880 -6.1880 -6.1220 -6.1220 -5.3964 -5.3964 -5.2635 -5.2635 -4.9560 -4.9560 -4.8034 -4.8034 0.4110 0.4110 0.4731 0.4731 0.9606 0.9606 1.0697 1.0697 1.4426 1.4426 1.4817 1.4817 1.5434 1.5434 1.7224 1.7224 1.9465 1.9465 2.2517 2.2517 3.0264 3.0264 3.0710 3.0710 3.1477 3.1477 3.1689 3.1689 3.2773 3.2773 3.3575 3.3575 3.4244 3.4244 4.9215 4.9215 7.1206 7.1206 8.2847 8.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9987 0.9987 0.2112 0.2112 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6044 1.2622 ( 16984 PWs) bands (ev): -67.9894 -67.9894 -40.0843 -40.0843 -39.1259 -39.1259 -39.0979 -39.0979 -21.0049 -21.0049 -21.0014 -21.0014 -10.8298 -10.8298 -10.7686 -10.7686 -10.4751 -10.4751 -10.4145 -10.4145 -6.0944 -6.0944 -5.9671 -5.9671 -5.4141 -5.4141 -5.3165 -5.3165 -5.1894 -5.1894 -5.0218 -5.0218 0.4210 0.4210 0.4894 0.4894 0.8683 0.8683 0.9832 0.9832 1.5249 1.5249 1.6557 1.6557 1.7085 1.7085 2.1957 2.1957 2.3274 2.3274 2.3638 2.3638 2.6774 2.6774 2.7073 2.7073 3.1238 3.1238 3.1501 3.1501 3.2815 3.2815 3.3336 3.3336 3.4416 3.4416 4.8821 4.8821 7.4960 7.4960 7.8451 7.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.1643 0.1643 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6044-0.7846 ( 17004 PWs) bands (ev): -67.9899 -67.9899 -40.0844 -40.0844 -39.1259 -39.1259 -39.0981 -39.0981 -21.0025 -21.0025 -20.9984 -20.9984 -10.9341 -10.9341 -10.9146 -10.9146 -10.3817 -10.3817 -10.3576 -10.3576 -6.2247 -6.2247 -6.1955 -6.1955 -5.3701 -5.3701 -5.2680 -5.2680 -4.7221 -4.7221 -4.6214 -4.6214 0.3877 0.3877 0.4769 0.4769 1.0425 1.0425 1.1531 1.1531 1.2513 1.2513 1.2964 1.2964 1.3535 1.3535 1.4808 1.4808 1.8405 1.8405 2.2197 2.2197 3.0760 3.0760 3.1555 3.1555 3.1950 3.1950 3.2383 3.2383 3.2764 3.2764 3.3769 3.3769 3.4106 3.4106 4.9515 4.9515 6.9263 6.9263 8.5536 8.5536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9913 0.9913 0.8244 0.8244 0.2225 0.2225 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6044-0.4435 ( 16989 PWs) bands (ev): -67.9895 -67.9895 -40.0843 -40.0843 -39.1259 -39.1259 -39.0980 -39.0980 -20.9989 -20.9989 -20.9929 -20.9929 -10.9941 -10.9941 -10.9821 -10.9821 -10.4403 -10.4403 -10.4340 -10.4340 -6.1010 -6.1010 -6.0224 -6.0224 -5.3366 -5.3366 -5.1991 -5.1991 -4.4265 -4.4265 -4.4134 -4.4134 0.3050 0.3050 0.5143 0.5143 0.7325 0.7325 0.8032 0.8032 0.9919 0.9919 1.0290 1.0290 1.5734 1.5734 1.6337 1.6337 1.8685 1.8685 2.1349 2.1349 2.9269 2.9269 2.9661 2.9661 3.1430 3.1430 3.1598 3.1598 3.2979 3.2979 3.3620 3.3620 3.4136 3.4136 4.9099 4.9099 6.8084 6.8084 8.6422 8.6422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9993 0.9993 0.0559 0.0559 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6044-0.1023 ( 16991 PWs) bands (ev): -67.9895 -67.9895 -40.0843 -40.0843 -39.1259 -39.1259 -39.0980 -39.0980 -20.9967 -20.9967 -20.9891 -20.9891 -10.9649 -10.9649 -10.9271 -10.9271 -10.5973 -10.5973 -10.5809 -10.5809 -5.8298 -5.8298 -5.6501 -5.6501 -5.1716 -5.1716 -4.9649 -4.9649 -4.7857 -4.7857 -4.6845 -4.6845 0.1948 0.1948 0.4901 0.4901 0.5307 0.5307 0.5973 0.5973 1.4549 1.4549 1.4916 1.4916 1.8068 1.8068 1.8644 1.8644 1.9695 1.9695 2.0930 2.0930 2.1679 2.1679 2.2619 2.2619 3.1194 3.1194 3.1499 3.1499 3.3300 3.3300 3.3665 3.3665 3.4007 3.4007 4.7619 4.7619 7.1565 7.1565 7.9385 7.9385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0055 0.0055 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.2594 ev ! total energy = -427.82643411 Ry Harris-Foulkes estimate = -427.82643411 Ry estimated scf accuracy < 4.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -183.62522594 Ry hartree contribution = 111.08842730 Ry xc contribution = -102.26816393 Ry ewald contribution = -253.02078270 Ry smearing contrib. (-TS) = -0.00068885 Ry convergence has been achieved in 30 iterations Writing output data file Rb2CrCl4.save init_run : 19.21s CPU 19.40s WALL ( 1 calls) electrons : 1326.82s CPU 1336.85s WALL ( 1 calls) Called by init_run: wfcinit : 18.73s CPU 18.85s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 1087.69s CPU 1095.55s WALL ( 30 calls) sum_band : 235.12s CPU 237.18s WALL ( 30 calls) v_of_rho : 0.45s CPU 0.47s WALL ( 31 calls) v_h : 0.04s CPU 0.04s WALL ( 31 calls) v_xc : 0.41s CPU 0.43s WALL ( 31 calls) newd : 3.28s CPU 3.32s WALL ( 31 calls) mix_rho : 0.25s CPU 0.25s WALL ( 30 calls) Called by c_bands: init_us_2 : 3.13s CPU 2.97s WALL ( 5002 calls) cegterg : 1046.74s CPU 1053.57s WALL ( 2460 calls) Called by sum_band: sum_band:bec : 16.37s CPU 16.30s WALL ( 2460 calls) addusdens : 1.62s CPU 1.63s WALL ( 30 calls) Called by *egterg: h_psi : 921.28s CPU 927.86s WALL ( 6915 calls) s_psi : 21.79s CPU 21.84s WALL ( 6915 calls) g_psi : 0.64s CPU 0.60s WALL ( 4373 calls) cdiaghg : 68.74s CPU 68.85s WALL ( 6833 calls) cegterg:over : 15.41s CPU 15.28s WALL ( 4373 calls) cegterg:upda : 11.01s CPU 11.09s WALL ( 4373 calls) cegterg:last : 6.02s CPU 6.18s WALL ( 2460 calls) cdiaghg:chol : 3.15s CPU 3.23s WALL ( 6833 calls) cdiaghg:inve : 1.66s CPU 1.83s WALL ( 6833 calls) cdiaghg:para : 3.96s CPU 3.72s WALL ( 13666 calls) Called by h_psi: h_psi:vloc : 869.50s CPU 875.95s WALL ( 6915 calls) h_psi:vnl : 50.60s CPU 50.56s WALL ( 6915 calls) add_vuspsi : 26.52s CPU 26.31s WALL ( 6915 calls) General routines calbec : 34.92s CPU 35.18s WALL ( 9375 calls) fft : 0.62s CPU 0.66s WALL ( 585 calls) fftw : 1018.67s CPU 1026.26s WALL ( 1877844 calls) Parallel routines fft_scatter : 399.15s CPU 401.28s WALL ( 1878429 calls) PWSCF : 22m45.58s CPU 23m 2.24s WALL This run was terminated on: 9:24:22 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=