Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:43:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 110 80 24 2859 1775 296 Max 111 81 25 2860 1798 298 Sum 3975 2897 875 102939 64157 10697 bravais-lattice index = 14 lattice parameter (alat) = 21.6865 a.u. unit-cell volume = 1342.7719 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 274.0000 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)= 21.686495 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.921931 celldm(5)= 0.921931 celldm(6)= 0.921931 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.921931 0.387355 0.000000 ) a(3) = ( 0.921931 0.185810 0.339880 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.380069 -1.411352 ) b(2) = ( 0.000000 2.581613 -1.411352 ) b(3) = ( 0.000000 0.000000 2.942217 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Br 7.00 79.90400 Br( 1.00) Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.4903695), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.9807390), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -1.4711085), wk = 0.0046296 k( 5) = ( 0.0000000 0.4302689 -0.2352253), wk = 0.0092593 k( 6) = ( 0.0000000 0.4302689 0.2551442), wk = 0.0092593 k( 7) = ( 0.0000000 0.4302689 0.7455137), wk = 0.0092593 k( 8) = ( 0.0000000 0.4302689 -1.7063338), wk = 0.0092593 k( 9) = ( 0.0000000 0.4302689 -1.2159643), wk = 0.0092593 k( 10) = ( 0.0000000 0.4302689 -0.7255948), wk = 0.0092593 k( 11) = ( 0.0000000 0.8605378 -0.4704506), wk = 0.0092593 k( 12) = ( 0.0000000 0.8605378 0.0199189), wk = 0.0092593 k( 13) = ( 0.0000000 0.8605378 0.5102884), wk = 0.0092593 k( 14) = ( 0.0000000 0.8605378 -1.9415591), wk = 0.0092593 k( 15) = ( 0.0000000 0.8605378 -1.4511896), wk = 0.0092593 k( 16) = ( 0.0000000 0.8605378 -0.9608201), wk = 0.0092593 k( 17) = ( 0.0000000 -1.2908066 0.7056759), wk = 0.0046296 k( 18) = ( 0.0000000 -1.2908066 1.1960454), wk = 0.0092593 k( 19) = ( 0.0000000 -1.2908066 1.6864149), wk = 0.0092593 k( 20) = ( 0.0000000 -1.2908066 -0.7654326), wk = 0.0046296 k( 21) = ( 0.1666667 -0.3966781 -0.2352253), wk = 0.0092593 k( 22) = ( 0.1666667 -0.3966781 0.2551442), wk = 0.0092593 k( 23) = ( 0.1666667 -0.3966781 0.7455137), wk = 0.0092593 k( 24) = ( 0.1666667 -0.3966781 -1.7063338), wk = 0.0092593 k( 25) = ( 0.1666667 -0.3966781 -1.2159643), wk = 0.0092593 k( 26) = ( 0.1666667 -0.3966781 -0.7255948), wk = 0.0092593 k( 27) = ( 0.1666667 0.0335908 -0.4704506), wk = 0.0092593 k( 28) = ( 0.1666667 0.0335908 0.0199189), wk = 0.0092593 k( 29) = ( 0.1666667 0.0335908 0.5102884), wk = 0.0092593 k( 30) = ( 0.1666667 0.0335908 -1.9415591), wk = 0.0092593 k( 31) = ( 0.1666667 0.0335908 -1.4511896), wk = 0.0092593 k( 32) = ( 0.1666667 0.0335908 -0.9608201), wk = 0.0092593 k( 33) = ( 0.1666667 0.4638596 -0.7056759), wk = 0.0092593 k( 34) = ( 0.1666667 0.4638596 -0.2153064), wk = 0.0092593 k( 35) = ( 0.1666667 0.4638596 0.2750631), wk = 0.0092593 k( 36) = ( 0.1666667 0.4638596 -2.1767844), wk = 0.0092593 k( 37) = ( 0.1666667 0.4638596 -1.6864149), wk = 0.0092593 k( 38) = ( 0.1666667 0.4638596 -1.1960454), wk = 0.0092593 k( 39) = ( 0.1666667 -1.6874848 0.4704506), wk = 0.0092593 k( 40) = ( 0.1666667 -1.6874848 0.9608201), wk = 0.0092593 k( 41) = ( 0.1666667 -1.6874848 1.4511896), wk = 0.0092593 k( 42) = ( 0.1666667 -1.6874848 -1.0006579), wk = 0.0092593 k( 43) = ( 0.1666667 -1.6874848 -0.5102884), wk = 0.0092593 k( 44) = ( 0.1666667 -1.6874848 -0.0199189), wk = 0.0092593 k( 45) = ( 0.1666667 -1.2572159 0.2352253), wk = 0.0092593 k( 46) = ( 0.1666667 -1.2572159 0.7255948), wk = 0.0092593 k( 47) = ( 0.1666667 -1.2572159 1.2159643), wk = 0.0092593 k( 48) = ( 0.1666667 -1.2572159 -1.2358832), wk = 0.0092593 k( 49) = ( 0.1666667 -1.2572159 -0.7455137), wk = 0.0092593 k( 50) = ( 0.1666667 -1.2572159 -0.2551442), wk = 0.0092593 k( 51) = ( 0.1666667 -0.8269470 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.8269470 0.4903695), wk = 0.0092593 k( 53) = ( 0.1666667 -0.8269470 0.9807390), wk = 0.0092593 k( 54) = ( 0.1666667 -0.8269470 -1.4711085), wk = 0.0092593 k( 55) = ( 0.1666667 -0.8269470 -0.9807390), wk = 0.0092593 k( 56) = ( 0.1666667 -0.8269470 -0.4903695), wk = 0.0092593 k( 57) = ( 0.3333333 -0.7933562 -0.4704506), wk = 0.0092593 k( 58) = ( 0.3333333 -0.7933562 0.0199189), wk = 0.0092593 k( 59) = ( 0.3333333 -0.7933562 0.5102884), wk = 0.0092593 k( 60) = ( 0.3333333 -0.7933562 -1.9415591), wk = 0.0092593 k( 61) = ( 0.3333333 -0.7933562 -1.4511896), wk = 0.0092593 k( 62) = ( 0.3333333 -0.7933562 -0.9608201), wk = 0.0092593 k( 63) = ( 0.3333333 -0.3630874 -0.7056759), wk = 0.0092593 k( 64) = ( 0.3333333 -0.3630874 -0.2153064), wk = 0.0092593 k( 65) = ( 0.3333333 -0.3630874 0.2750631), wk = 0.0092593 k( 66) = ( 0.3333333 -0.3630874 -2.1767844), wk = 0.0092593 k( 67) = ( 0.3333333 -0.3630874 -1.6864149), wk = 0.0092593 k( 68) = ( 0.3333333 -0.3630874 -1.1960454), wk = 0.0092593 k( 69) = ( 0.3333333 0.0671815 -0.9409012), wk = 0.0092593 k( 70) = ( 0.3333333 0.0671815 -0.4505317), wk = 0.0092593 k( 71) = ( 0.3333333 0.0671815 0.0398378), wk = 0.0092593 k( 72) = ( 0.3333333 0.0671815 -2.4120097), wk = 0.0092593 k( 73) = ( 0.3333333 0.0671815 -1.9216402), wk = 0.0092593 k( 74) = ( 0.3333333 0.0671815 -1.4312707), wk = 0.0092593 k( 75) = ( 0.3333333 -2.0841629 0.2352253), wk = 0.0092593 k( 76) = ( 0.3333333 -2.0841629 0.7255948), wk = 0.0092593 k( 77) = ( 0.3333333 -2.0841629 1.2159643), wk = 0.0092593 k( 78) = ( 0.3333333 -2.0841629 -1.2358832), wk = 0.0092593 k( 79) = ( 0.3333333 -2.0841629 -0.7455137), wk = 0.0092593 k( 80) = ( 0.3333333 -2.0841629 -0.2551442), wk = 0.0092593 k( 81) = ( 0.3333333 -1.6538940 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -1.6538940 0.4903695), wk = 0.0092593 k( 83) = ( 0.3333333 -1.6538940 0.9807390), wk = 0.0092593 k( 84) = ( 0.3333333 -1.6538940 -1.4711085), wk = 0.0092593 k( 85) = ( 0.3333333 -1.6538940 -0.9807390), wk = 0.0092593 k( 86) = ( 0.3333333 -1.6538940 -0.4903695), wk = 0.0092593 k( 87) = ( 0.3333333 -1.2236251 -0.2352253), wk = 0.0092593 k( 88) = ( 0.3333333 -1.2236251 0.2551442), wk = 0.0092593 k( 89) = ( 0.3333333 -1.2236251 0.7455137), wk = 0.0092593 k( 90) = ( 0.3333333 -1.2236251 -1.7063338), wk = 0.0092593 k( 91) = ( 0.3333333 -1.2236251 -1.2159643), wk = 0.0092593 k( 92) = ( 0.3333333 -1.2236251 -0.7255948), wk = 0.0092593 k( 93) = ( -0.5000000 1.1900344 0.7056759), wk = 0.0046296 k( 94) = ( -0.5000000 1.1900344 1.1960454), wk = 0.0092593 k( 95) = ( -0.5000000 1.1900344 1.6864149), wk = 0.0092593 k( 96) = ( -0.5000000 1.1900344 -0.7654326), wk = 0.0046296 k( 97) = ( -0.5000000 1.6203032 0.4704506), wk = 0.0092593 k( 98) = ( -0.5000000 1.6203032 0.9608201), wk = 0.0092593 k( 99) = ( -0.5000000 1.6203032 1.4511896), wk = 0.0092593 k( 100) = ( -0.5000000 1.6203032 -1.0006579), wk = 0.0092593 k( 101) = ( -0.5000000 1.6203032 -0.5102884), wk = 0.0092593 k( 102) = ( -0.5000000 1.6203032 -0.0199189), wk = 0.0092593 k( 103) = ( -0.5000000 2.0505721 0.2352253), wk = 0.0092593 k( 104) = ( -0.5000000 2.0505721 0.7255948), wk = 0.0092593 k( 105) = ( -0.5000000 2.0505721 1.2159643), wk = 0.0092593 k( 106) = ( -0.5000000 2.0505721 -1.2358832), wk = 0.0092593 k( 107) = ( -0.5000000 2.0505721 -0.7455137), wk = 0.0092593 k( 108) = ( -0.5000000 2.0505721 -0.2551442), wk = 0.0092593 k( 109) = ( -0.5000000 -0.1007723 1.4113518), wk = 0.0046296 k( 110) = ( -0.5000000 -0.1007723 1.9017213), wk = 0.0092593 k( 111) = ( -0.5000000 -0.1007723 2.3920908), wk = 0.0092593 k( 112) = ( -0.5000000 -0.1007723 -0.0597567), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0092593 k( 26) = ( 0.1666667 0.0000000 -0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 k( 28) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 29) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 30) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 33) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 35) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 36) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 k( 38) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 k( 57) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0092593 k( 62) = ( 0.3333333 0.0000000 -0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 64) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 65) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 66) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 67) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 k( 68) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 k( 69) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 70) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 71) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 72) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 73) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 74) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 k( 93) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0046296 k( 94) = ( -0.5000000 -0.0000000 0.1666667), wk = 0.0092593 k( 95) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0092593 k( 96) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0046296 k( 97) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0092593 k( 98) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 99) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 100) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 101) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 102) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 103) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 104) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 105) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 106) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 107) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 k( 108) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 102939 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 64157 G-vectors FFT dimensions: ( 100, 100, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 468, 58) NL pseudopotentials 0.59 Mb ( 234, 164) Each V/rho on FFT grid 0.88 Mb ( 57600) Each G-vector array 0.02 Mb ( 2860) G-vector shells 0.02 Mb ( 2349) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.66 Mb ( 468, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 7.03 Mb ( 57600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.98484, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 29.0 secs per-process dynamical memory: 110.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.5 total cpu time spent up to now is 119.2 secs total energy = -295.92592541 Ry Harris-Foulkes estimate = -296.87569824 Ry estimated scf accuracy < 1.18834047 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-03, avg # of iterations = 10.1 total cpu time spent up to now is 233.9 secs total energy = -293.11656720 Ry Harris-Foulkes estimate = -301.34206705 Ry estimated scf accuracy < 56.01874694 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-03, avg # of iterations = 9.5 total cpu time spent up to now is 346.0 secs total energy = -296.70097939 Ry Harris-Foulkes estimate = -296.89534876 Ry estimated scf accuracy < 0.53686922 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 4.8 total cpu time spent up to now is 413.7 secs total energy = -296.72184299 Ry Harris-Foulkes estimate = -296.76206934 Ry estimated scf accuracy < 0.24484702 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-04, avg # of iterations = 9.1 total cpu time spent up to now is 494.8 secs total energy = -296.72799382 Ry Harris-Foulkes estimate = -296.73749079 Ry estimated scf accuracy < 0.10184040 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 5.9 total cpu time spent up to now is 563.5 secs total energy = -296.72868564 Ry Harris-Foulkes estimate = -296.73223390 Ry estimated scf accuracy < 0.03857112 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 8.04E-05, avg # of iterations = 7.4 total cpu time spent up to now is 640.3 secs total energy = -296.72746965 Ry Harris-Foulkes estimate = -296.73179994 Ry estimated scf accuracy < 0.02540280 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.29E-05, avg # of iterations = 7.5 total cpu time spent up to now is 713.1 secs total energy = -296.72936917 Ry Harris-Foulkes estimate = -296.73267512 Ry estimated scf accuracy < 0.05257411 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-05, avg # of iterations = 1.2 total cpu time spent up to now is 771.7 secs total energy = -296.73027754 Ry Harris-Foulkes estimate = -296.73061270 Ry estimated scf accuracy < 0.00159654 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.33E-06, avg # of iterations = 9.0 total cpu time spent up to now is 880.8 secs total energy = -296.73063282 Ry Harris-Foulkes estimate = -296.73119016 Ry estimated scf accuracy < 0.00572279 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 2.5 total cpu time spent up to now is 941.8 secs total energy = -296.73105441 Ry Harris-Foulkes estimate = -296.73116003 Ry estimated scf accuracy < 0.00286039 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.5 total cpu time spent up to now is 1000.7 secs total energy = -296.73094941 Ry Harris-Foulkes estimate = -296.73107926 Ry estimated scf accuracy < 0.00120005 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-06, avg # of iterations = 1.3 total cpu time spent up to now is 1059.2 secs total energy = -296.73101150 Ry Harris-Foulkes estimate = -296.73106626 Ry estimated scf accuracy < 0.00106371 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-06, avg # of iterations = 1.1 total cpu time spent up to now is 1117.6 secs total energy = -296.73103908 Ry Harris-Foulkes estimate = -296.73104065 Ry estimated scf accuracy < 0.00000663 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 6.0 total cpu time spent up to now is 1205.4 secs total energy = -296.73104241 Ry Harris-Foulkes estimate = -296.73104316 Ry estimated scf accuracy < 0.00000431 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-09, avg # of iterations = 1.1 total cpu time spent up to now is 1264.2 secs total energy = -296.73104150 Ry Harris-Foulkes estimate = -296.73104255 Ry estimated scf accuracy < 0.00000462 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-09, avg # of iterations = 3.6 total cpu time spent up to now is 1329.2 secs total energy = -296.73104162 Ry Harris-Foulkes estimate = -296.73104194 Ry estimated scf accuracy < 0.00000462 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-09, avg # of iterations = 1.1 total cpu time spent up to now is 1387.6 secs total energy = -296.73104182 Ry Harris-Foulkes estimate = -296.73104183 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-11, avg # of iterations = 6.3 total cpu time spent up to now is 1500.1 secs total energy = -296.73104195 Ry Harris-Foulkes estimate = -296.73104196 Ry estimated scf accuracy < 0.00000016 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-11, avg # of iterations = 1.4 total cpu time spent up to now is 1559.2 secs total energy = -296.73104193 Ry Harris-Foulkes estimate = -296.73104195 Ry estimated scf accuracy < 0.00000011 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-11, avg # of iterations = 3.9 total cpu time spent up to now is 1624.1 secs total energy = -296.73104190 Ry Harris-Foulkes estimate = -296.73104193 Ry estimated scf accuracy < 0.00000007 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1718.0 secs total energy = -296.73104193 Ry Harris-Foulkes estimate = -296.73104193 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1776.4 secs total energy = -296.73104191 Ry Harris-Foulkes estimate = -296.73104193 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-11, avg # of iterations = 4.7 total cpu time spent up to now is 1861.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8069 PWs) bands (ev): -37.6199 -37.6199 -35.6004 -35.6004 -35.5967 -35.5967 -18.8630 -18.8630 -18.4914 -18.4914 -18.4764 -18.4764 -16.8602 -16.8602 -16.8383 -16.8383 -16.5028 -16.5028 -16.4747 -16.4747 -16.4465 -16.4465 -16.4379 -16.4379 -11.4643 -11.4643 -11.3437 -11.3437 -0.9645 -0.9645 -0.1800 -0.1800 0.3787 0.3787 0.4627 0.4627 0.7155 0.7155 0.8494 0.8494 1.0347 1.0347 4.5202 4.5202 5.1344 5.1344 6.1546 6.1546 6.1719 6.1719 6.5058 6.5058 6.6013 6.6013 6.8277 6.8277 6.8290 6.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4904 ( 8027 PWs) bands (ev): -37.6196 -37.6196 -35.5999 -35.5999 -35.5966 -35.5966 -18.8654 -18.8654 -18.4961 -18.4961 -18.4760 -18.4760 -16.8603 -16.8603 -16.8414 -16.8414 -16.5023 -16.5023 -16.4780 -16.4780 -16.4492 -16.4492 -16.4421 -16.4421 -11.4317 -11.4317 -11.3375 -11.3375 -0.7890 -0.7890 -0.1985 -0.1985 0.1392 0.1392 0.4702 0.4702 0.5749 0.5749 0.7602 0.7602 0.8949 0.8949 4.6491 4.6491 5.2927 5.2927 5.9218 5.9218 6.0922 6.0922 6.5348 6.5348 6.6888 6.6888 6.9360 6.9360 7.0516 7.0516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9835 0.9835 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.9807 ( 8003 PWs) bands (ev): -37.6190 -37.6190 -35.5987 -35.5987 -35.5966 -35.5966 -18.8702 -18.8702 -18.5058 -18.5058 -18.4748 -18.4748 -16.8602 -16.8602 -16.8486 -16.8486 -16.5005 -16.5005 -16.4860 -16.4860 -16.4549 -16.4549 -16.4494 -16.4494 -11.3657 -11.3657 -11.3250 -11.3250 -0.4132 -0.4132 -0.3649 -0.3649 -0.1631 -0.1631 0.3164 0.3164 0.4700 0.4700 0.5981 0.5981 0.7489 0.7489 4.5009 4.5009 5.0608 5.0608 5.9767 5.9767 6.0178 6.0178 6.7062 6.7062 7.1255 7.1255 7.1344 7.1344 7.4083 7.4083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5137 0.5137 0.0488 0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.4711 ( 7990 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8728 -18.8728 -18.5107 -18.5107 -18.4740 -18.4740 -16.8591 -16.8591 -16.8532 -16.8532 -16.4978 -16.4978 -16.4920 -16.4920 -16.4580 -16.4580 -16.4523 -16.4523 -11.3323 -11.3323 -11.3188 -11.3188 -0.5620 -0.5620 -0.3501 -0.3501 -0.0314 -0.0314 0.3310 0.3310 0.3533 0.3533 0.6067 0.6067 0.6099 0.6099 4.0861 4.0861 5.3074 5.3074 5.8898 5.8898 5.9224 5.9224 6.9469 6.9469 7.0479 7.0479 7.3115 7.3115 7.5302 7.5303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9828 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4303-0.2352 ( 8027 PWs) bands (ev): -37.6196 -37.6196 -35.5999 -35.5999 -35.5966 -35.5966 -18.8654 -18.8654 -18.4961 -18.4961 -18.4760 -18.4760 -16.8603 -16.8603 -16.8414 -16.8414 -16.5023 -16.5023 -16.4780 -16.4780 -16.4492 -16.4492 -16.4421 -16.4421 -11.4317 -11.4317 -11.3375 -11.3375 -0.7890 -0.7890 -0.1985 -0.1985 0.1392 0.1392 0.4702 0.4702 0.5749 0.5749 0.7602 0.7602 0.8949 0.8949 4.6491 4.6491 5.2927 5.2927 5.9218 5.9218 6.0922 6.0922 6.5348 6.5348 6.6888 6.6888 6.9360 6.9360 7.0516 7.0516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9835 0.9835 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4303 0.2551 ( 8036 PWs) bands (ev): -37.6196 -37.6196 -35.5999 -35.5999 -35.5966 -35.5966 -18.8654 -18.8654 -18.4961 -18.4961 -18.4761 -18.4761 -16.8603 -16.8603 -16.8414 -16.8414 -16.5023 -16.5023 -16.4780 -16.4780 -16.4492 -16.4492 -16.4421 -16.4421 -11.4317 -11.4317 -11.3375 -11.3375 -0.7852 -0.7852 -0.2143 -0.2143 0.1555 0.1555 0.4607 0.4607 0.5804 0.5804 0.7588 0.7588 0.8975 0.8975 4.6243 4.6243 5.3181 5.3181 5.9240 5.9240 6.0929 6.0929 6.5075 6.5075 6.7588 6.7588 6.9037 6.9037 7.0401 7.0401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9807 0.9807 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4303 0.7455 ( 8029 PWs) bands (ev): -37.6192 -37.6192 -35.5991 -35.5991 -35.5966 -35.5966 -18.8690 -18.8690 -18.5032 -18.5032 -18.4754 -18.4754 -16.8603 -16.8603 -16.8466 -16.8466 -16.5011 -16.5011 -16.4835 -16.4835 -16.4534 -16.4534 -16.4481 -16.4481 -11.3823 -11.3823 -11.3282 -11.3282 -0.5029 -0.5029 -0.2874 -0.2874 -0.0584 -0.0584 0.3271 0.3271 0.4556 0.4556 0.5971 0.5971 0.7707 0.7707 4.8230 4.8230 4.9330 4.9330 5.7682 5.7682 6.4209 6.4209 6.6072 6.6072 6.6593 6.6593 7.2408 7.2408 7.4383 7.4384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4303-1.7063 ( 8014 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8593 -16.8593 -16.8530 -16.8530 -16.4984 -16.4984 -16.4903 -16.4903 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4402 -0.4402 -0.3001 -0.3001 -0.0510 -0.0510 0.2360 0.2360 0.3479 0.3479 0.4680 0.4680 0.6024 0.6024 4.3159 4.3159 5.3075 5.3075 5.4243 5.4243 6.2618 6.2618 6.9397 6.9397 7.1903 7.1903 7.4259 7.4259 7.6042 7.6042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4303-1.2160 ( 8015 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8593 -16.8593 -16.8529 -16.8529 -16.4984 -16.4984 -16.4903 -16.4903 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4533 -0.4533 -0.2657 -0.2657 -0.0769 -0.0769 0.2322 0.2322 0.3477 0.3477 0.4755 0.4755 0.6040 0.6040 4.3128 4.3128 5.3155 5.3155 5.4225 5.4225 6.2624 6.2624 6.9352 6.9352 7.2282 7.2282 7.3780 7.3780 7.5721 7.5721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4303-0.7256 ( 8031 PWs) bands (ev): -37.6192 -37.6192 -35.5991 -35.5991 -35.5966 -35.5966 -18.8690 -18.8690 -18.5032 -18.5032 -18.4754 -18.4754 -16.8604 -16.8604 -16.8466 -16.8466 -16.5011 -16.5011 -16.4835 -16.4835 -16.4534 -16.4534 -16.4481 -16.4481 -11.3824 -11.3824 -11.3281 -11.3281 -0.4999 -0.4999 -0.2831 -0.2831 -0.0776 -0.0776 0.3451 0.3451 0.4506 0.4506 0.6019 0.6019 0.7658 0.7658 4.8158 4.8158 4.9352 4.9352 5.7696 5.7696 6.4248 6.4248 6.6071 6.6071 6.6420 6.6420 7.2894 7.2894 7.4598 7.4598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8605-0.4705 ( 8003 PWs) bands (ev): -37.6190 -37.6190 -35.5987 -35.5987 -35.5966 -35.5966 -18.8702 -18.8702 -18.5058 -18.5058 -18.4748 -18.4748 -16.8602 -16.8602 -16.8486 -16.8486 -16.5005 -16.5005 -16.4860 -16.4860 -16.4549 -16.4549 -16.4494 -16.4494 -11.3657 -11.3657 -11.3250 -11.3250 -0.4132 -0.4132 -0.3649 -0.3649 -0.1631 -0.1631 0.3164 0.3164 0.4700 0.4700 0.5981 0.5981 0.7489 0.7489 4.5009 4.5009 5.0608 5.0608 5.9767 5.9767 6.0178 6.0178 6.7062 6.7062 7.1255 7.1255 7.1344 7.1344 7.4083 7.4083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5137 0.5137 0.0488 0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8605 0.0199 ( 8029 PWs) bands (ev): -37.6192 -37.6192 -35.5991 -35.5991 -35.5966 -35.5966 -18.8690 -18.8690 -18.5032 -18.5032 -18.4754 -18.4754 -16.8603 -16.8603 -16.8466 -16.8466 -16.5011 -16.5011 -16.4835 -16.4835 -16.4534 -16.4534 -16.4481 -16.4481 -11.3823 -11.3823 -11.3282 -11.3282 -0.5029 -0.5029 -0.2874 -0.2874 -0.0584 -0.0584 0.3271 0.3271 0.4556 0.4556 0.5971 0.5971 0.7707 0.7707 4.8230 4.8230 4.9330 4.9330 5.7682 5.7682 6.4209 6.4209 6.6072 6.6072 6.6593 6.6593 7.2408 7.2409 7.4380 7.4381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8605 0.5103 ( 7998 PWs) bands (ev): -37.6190 -37.6190 -35.5987 -35.5987 -35.5966 -35.5966 -18.8702 -18.8702 -18.5058 -18.5058 -18.4748 -18.4748 -16.8601 -16.8601 -16.8486 -16.8486 -16.5004 -16.5004 -16.4860 -16.4860 -16.4549 -16.4549 -16.4494 -16.4494 -11.3657 -11.3657 -11.3251 -11.3251 -0.4665 -0.4665 -0.3373 -0.3373 -0.1007 -0.1007 0.2761 0.2761 0.4765 0.4765 0.5897 0.5897 0.7528 0.7528 4.4799 4.4799 5.0675 5.0675 5.9770 5.9770 5.9887 5.9887 6.8440 6.8440 7.0445 7.0445 7.2998 7.2998 7.4835 7.4953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5076 0.5076 0.3036 0.3036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8605-1.9416 ( 8016 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8592 -16.8592 -16.8530 -16.8530 -16.4983 -16.4983 -16.4904 -16.4904 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4687 -0.4687 -0.2648 -0.2648 -0.0422 -0.0422 0.2258 0.2258 0.3440 0.3440 0.4647 0.4647 0.6045 0.6045 4.2957 4.2957 5.3342 5.3342 5.4008 5.4008 6.2869 6.2869 6.9933 6.9933 7.2321 7.2321 7.4259 7.4259 7.5407 7.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8605-1.4512 ( 8002 PWs) bands (ev): -37.6186 -37.6186 -35.5972 -35.5972 -35.5972 -35.5972 -18.8738 -18.8738 -18.5120 -18.5120 -18.4751 -18.4751 -16.8571 -16.8571 -16.8568 -16.8568 -16.4970 -16.4970 -16.4920 -16.4920 -16.4604 -16.4604 -16.4560 -16.4560 -11.3163 -11.3163 -11.3151 -11.3151 -0.3226 -0.3226 -0.2499 -0.2499 -0.0241 -0.0241 0.0880 0.0880 0.2123 0.2123 0.4597 0.4597 0.5069 0.5069 4.6337 4.6337 4.6456 4.6456 5.4717 5.4717 6.8232 6.8232 6.9617 6.9617 6.9894 6.9894 7.5964 7.5965 7.7571 7.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8605-0.9608 ( 8015 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8593 -16.8593 -16.8529 -16.8529 -16.4984 -16.4984 -16.4903 -16.4903 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4533 -0.4533 -0.2657 -0.2657 -0.0769 -0.0769 0.2322 0.2322 0.3477 0.3477 0.4755 0.4755 0.6040 0.6040 4.3128 4.3128 5.3155 5.3155 5.4225 5.4225 6.2624 6.2624 6.9352 6.9352 7.2282 7.2282 7.3780 7.3780 7.5720 7.5721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.2908 0.7057 ( 7990 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8728 -18.8728 -18.5107 -18.5107 -18.4740 -18.4740 -16.8591 -16.8591 -16.8532 -16.8532 -16.4978 -16.4978 -16.4920 -16.4920 -16.4580 -16.4580 -16.4523 -16.4523 -11.3323 -11.3323 -11.3188 -11.3188 -0.5620 -0.5620 -0.3501 -0.3501 -0.0314 -0.0314 0.3310 0.3310 0.3533 0.3533 0.6067 0.6067 0.6099 0.6099 4.0861 4.0861 5.3074 5.3074 5.8898 5.8898 5.9224 5.9224 6.9469 6.9469 7.0479 7.0479 7.3115 7.3115 7.5303 7.5303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9828 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.2908 1.1960 ( 8014 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8593 -16.8593 -16.8530 -16.8530 -16.4984 -16.4984 -16.4903 -16.4903 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4402 -0.4402 -0.3001 -0.3001 -0.0510 -0.0510 0.2360 0.2360 0.3479 0.3479 0.4680 0.4680 0.6024 0.6024 4.3159 4.3159 5.3075 5.3075 5.4243 5.4243 6.2618 6.2618 6.9397 6.9397 7.1903 7.1903 7.4259 7.4259 7.6042 7.6042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.2908 1.6864 ( 8016 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8592 -16.8592 -16.8530 -16.8530 -16.4983 -16.4983 -16.4904 -16.4904 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4687 -0.4687 -0.2648 -0.2648 -0.0422 -0.0422 0.2258 0.2258 0.3440 0.3440 0.4647 0.4647 0.6045 0.6045 4.2957 4.2957 5.3342 5.3342 5.4008 5.4008 6.2869 6.2869 6.9933 6.9933 7.2321 7.2321 7.4259 7.4259 7.5407 7.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.2908-0.7654 ( 8022 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8728 -18.8728 -18.5107 -18.5107 -18.4740 -18.4740 -16.8590 -16.8590 -16.8534 -16.8534 -16.4977 -16.4977 -16.4922 -16.4922 -16.4580 -16.4580 -16.4524 -16.4524 -11.3322 -11.3322 -11.3188 -11.3188 -0.5922 -0.5922 -0.3037 -0.3037 -0.0344 -0.0344 0.3279 0.3279 0.3446 0.3446 0.6008 0.6008 0.6157 0.6157 4.0490 4.0490 5.3772 5.3772 5.8268 5.8268 5.9223 5.9223 6.9853 6.9853 7.2287 7.2287 7.2392 7.2392 7.4835 7.4835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9829 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3967-0.2352 ( 8027 PWs) bands (ev): -37.6196 -37.6196 -35.5999 -35.5999 -35.5966 -35.5966 -18.8654 -18.8654 -18.4961 -18.4961 -18.4760 -18.4760 -16.8603 -16.8603 -16.8414 -16.8414 -16.5023 -16.5023 -16.4780 -16.4780 -16.4492 -16.4492 -16.4421 -16.4421 -11.4317 -11.4317 -11.3375 -11.3375 -0.7890 -0.7890 -0.1985 -0.1985 0.1392 0.1392 0.4702 0.4702 0.5749 0.5749 0.7602 0.7602 0.8949 0.8949 4.6491 4.6491 5.2927 5.2927 5.9218 5.9218 6.0922 6.0922 6.5348 6.5348 6.6888 6.6888 6.9360 6.9360 7.0516 7.0516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9835 0.9835 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3967 0.2551 ( 8036 PWs) bands (ev): -37.6196 -37.6196 -35.5999 -35.5999 -35.5966 -35.5966 -18.8654 -18.8654 -18.4961 -18.4961 -18.4761 -18.4761 -16.8603 -16.8603 -16.8414 -16.8414 -16.5023 -16.5023 -16.4780 -16.4780 -16.4492 -16.4492 -16.4421 -16.4421 -11.4317 -11.4317 -11.3375 -11.3375 -0.7852 -0.7852 -0.2143 -0.2143 0.1555 0.1555 0.4607 0.4607 0.5804 0.5804 0.7588 0.7588 0.8975 0.8975 4.6243 4.6243 5.3181 5.3181 5.9240 5.9240 6.0929 6.0929 6.5075 6.5075 6.7588 6.7588 6.9037 6.9037 7.0401 7.0401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9807 0.9807 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3967 0.7455 ( 8029 PWs) bands (ev): -37.6192 -37.6192 -35.5991 -35.5991 -35.5966 -35.5966 -18.8690 -18.8690 -18.5032 -18.5032 -18.4754 -18.4754 -16.8603 -16.8603 -16.8466 -16.8466 -16.5011 -16.5011 -16.4835 -16.4835 -16.4534 -16.4534 -16.4481 -16.4481 -11.3823 -11.3823 -11.3282 -11.3282 -0.5029 -0.5029 -0.2874 -0.2874 -0.0584 -0.0584 0.3271 0.3271 0.4556 0.4556 0.5971 0.5971 0.7707 0.7707 4.8230 4.8230 4.9330 4.9330 5.7682 5.7682 6.4209 6.4209 6.6072 6.6072 6.6593 6.6593 7.2408 7.2408 7.4381 7.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3967-1.7063 ( 8014 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8593 -16.8593 -16.8530 -16.8530 -16.4984 -16.4984 -16.4903 -16.4903 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4402 -0.4402 -0.3001 -0.3001 -0.0510 -0.0510 0.2360 0.2360 0.3479 0.3479 0.4680 0.4680 0.6024 0.6024 4.3159 4.3159 5.3075 5.3075 5.4243 5.4243 6.2618 6.2618 6.9397 6.9397 7.1903 7.1903 7.4259 7.4259 7.6042 7.6043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3967-1.2160 ( 8015 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8593 -16.8593 -16.8529 -16.8529 -16.4984 -16.4984 -16.4903 -16.4903 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4533 -0.4533 -0.2657 -0.2657 -0.0769 -0.0769 0.2322 0.2322 0.3477 0.3477 0.4755 0.4755 0.6040 0.6040 4.3128 4.3128 5.3155 5.3155 5.4225 5.4225 6.2624 6.2624 6.9352 6.9352 7.2282 7.2282 7.3780 7.3780 7.5720 7.5721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3967-0.7256 ( 8031 PWs) bands (ev): -37.6192 -37.6192 -35.5991 -35.5991 -35.5966 -35.5966 -18.8690 -18.8690 -18.5032 -18.5032 -18.4754 -18.4754 -16.8604 -16.8604 -16.8466 -16.8466 -16.5011 -16.5011 -16.4835 -16.4835 -16.4534 -16.4534 -16.4481 -16.4481 -11.3824 -11.3824 -11.3281 -11.3281 -0.4999 -0.4999 -0.2831 -0.2831 -0.0776 -0.0776 0.3451 0.3451 0.4506 0.4506 0.6019 0.6019 0.7658 0.7658 4.8158 4.8158 4.9352 4.9352 5.7696 5.7696 6.4248 6.4248 6.6071 6.6071 6.6420 6.6420 7.2894 7.2894 7.4598 7.4598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0336-0.4705 ( 8036 PWs) bands (ev): -37.6196 -37.6196 -35.5999 -35.5999 -35.5966 -35.5966 -18.8654 -18.8654 -18.4961 -18.4961 -18.4761 -18.4761 -16.8603 -16.8603 -16.8414 -16.8414 -16.5023 -16.5023 -16.4780 -16.4780 -16.4492 -16.4492 -16.4421 -16.4421 -11.4317 -11.4317 -11.3375 -11.3375 -0.7852 -0.7852 -0.2143 -0.2143 0.1555 0.1555 0.4607 0.4607 0.5804 0.5804 0.7588 0.7588 0.8975 0.8975 4.6243 4.6243 5.3181 5.3181 5.9240 5.9240 6.0929 6.0929 6.5075 6.5075 6.7588 6.7588 6.9037 6.9037 7.0401 7.0401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9807 0.9807 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0336 0.0199 ( 8051 PWs) bands (ev): -37.6199 -37.6199 -35.6004 -35.6004 -35.5967 -35.5967 -18.8630 -18.8630 -18.4913 -18.4913 -18.4764 -18.4764 -16.8601 -16.8601 -16.8383 -16.8383 -16.5028 -16.5028 -16.4748 -16.4748 -16.4465 -16.4465 -16.4378 -16.4378 -11.4642 -11.4642 -11.3438 -11.3438 -0.9441 -0.9441 -0.2499 -0.2499 0.4179 0.4179 0.4665 0.4665 0.7152 0.7152 0.8727 0.8727 1.0352 1.0352 4.3646 4.3646 5.2994 5.2994 6.1462 6.1462 6.1625 6.1625 6.4403 6.4403 6.6994 6.6994 6.8336 6.8336 6.8350 6.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0336 0.5103 ( 8027 PWs) bands (ev): -37.6196 -37.6196 -35.5999 -35.5999 -35.5966 -35.5966 -18.8654 -18.8654 -18.4961 -18.4961 -18.4760 -18.4760 -16.8603 -16.8603 -16.8415 -16.8415 -16.5022 -16.5022 -16.4781 -16.4781 -16.4492 -16.4492 -16.4421 -16.4421 -11.4316 -11.4316 -11.3376 -11.3376 -0.7666 -0.7666 -0.2647 -0.2647 0.1803 0.1803 0.4519 0.4519 0.5864 0.5864 0.7682 0.7682 0.9047 0.9047 4.5651 4.5651 5.3853 5.3853 5.9287 5.9287 6.0879 6.0879 6.5739 6.5739 6.6364 6.6364 6.9536 6.9536 7.0582 7.0582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9729 0.9729 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0336-1.9416 ( 8017 PWs) bands (ev): -37.6190 -37.6190 -35.5988 -35.5988 -35.5966 -35.5966 -18.8703 -18.8703 -18.5058 -18.5058 -18.4748 -18.4748 -16.8601 -16.8601 -16.8486 -16.8486 -16.5004 -16.5004 -16.4861 -16.4861 -16.4549 -16.4549 -16.4494 -16.4494 -11.3657 -11.3657 -11.3251 -11.3251 -0.4319 -0.4319 -0.3683 -0.3683 -0.1164 -0.1164 0.2872 0.2872 0.4752 0.4752 0.5916 0.5916 0.7520 0.7520 4.5150 4.5150 5.0700 5.0700 5.9773 5.9773 6.0093 6.0093 6.6660 6.6660 7.0845 7.0845 7.2002 7.2002 7.3548 7.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5026 0.5026 0.0874 0.0874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0336-1.4512 ( 8022 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8728 -18.8728 -18.5107 -18.5107 -18.4740 -18.4740 -16.8591 -16.8591 -16.8533 -16.8533 -16.4978 -16.4978 -16.4921 -16.4921 -16.4580 -16.4580 -16.4523 -16.4523 -11.3323 -11.3323 -11.3188 -11.3188 -0.5706 -0.5706 -0.3375 -0.3375 -0.0324 -0.0324 0.3322 0.3322 0.3495 0.3495 0.6051 0.6051 0.6114 0.6114 4.0767 4.0767 5.3239 5.3239 5.8732 5.8732 5.9224 5.9224 6.9732 6.9732 7.0808 7.0808 7.2899 7.2899 7.5137 7.5137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9828 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0336-0.9608 ( 7994 PWs) bands (ev): -37.6190 -37.6190 -35.5987 -35.5987 -35.5966 -35.5966 -18.8702 -18.8702 -18.5058 -18.5058 -18.4748 -18.4748 -16.8602 -16.8602 -16.8485 -16.8485 -16.5005 -16.5005 -16.4860 -16.4860 -16.4549 -16.4549 -16.4494 -16.4494 -11.3657 -11.3657 -11.3250 -11.3250 -0.4391 -0.4391 -0.3400 -0.3400 -0.1571 -0.1571 0.3119 0.3119 0.4707 0.4707 0.5971 0.5971 0.7493 0.7493 4.4835 4.4835 5.0596 5.0596 5.9766 5.9766 6.0071 6.0071 6.7895 6.7895 7.0759 7.0759 7.2239 7.2239 7.4743 7.4864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5162 0.5162 0.1012 0.1012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4639-0.7057 ( 8029 PWs) bands (ev): -37.6192 -37.6192 -35.5991 -35.5991 -35.5966 -35.5966 -18.8690 -18.8690 -18.5032 -18.5032 -18.4754 -18.4754 -16.8603 -16.8603 -16.8466 -16.8466 -16.5011 -16.5011 -16.4835 -16.4835 -16.4534 -16.4534 -16.4481 -16.4481 -11.3823 -11.3823 -11.3282 -11.3282 -0.5029 -0.5029 -0.2874 -0.2874 -0.0584 -0.0584 0.3271 0.3271 0.4556 0.4556 0.5971 0.5971 0.7707 0.7707 4.8230 4.8230 4.9330 4.9330 5.7682 5.7682 6.4209 6.4209 6.6072 6.6072 6.6593 6.6593 7.2408 7.2408 7.4384 7.4385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4639-0.2153 ( 8027 PWs) bands (ev): -37.6196 -37.6196 -35.5999 -35.5999 -35.5966 -35.5966 -18.8654 -18.8654 -18.4961 -18.4961 -18.4760 -18.4760 -16.8603 -16.8603 -16.8415 -16.8415 -16.5022 -16.5022 -16.4781 -16.4781 -16.4492 -16.4492 -16.4421 -16.4421 -11.4316 -11.4316 -11.3376 -11.3376 -0.7666 -0.7666 -0.2647 -0.2647 0.1803 0.1803 0.4519 0.4519 0.5864 0.5864 0.7682 0.7682 0.9047 0.9047 4.5651 4.5651 5.3853 5.3853 5.9287 5.9287 6.0879 6.0879 6.5739 6.5739 6.6364 6.6364 6.9536 6.9536 7.0582 7.0582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9729 0.9729 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4639 0.2751 ( 8027 PWs) bands (ev): -37.6196 -37.6196 -35.5999 -35.5999 -35.5966 -35.5966 -18.8654 -18.8654 -18.4961 -18.4961 -18.4760 -18.4760 -16.8602 -16.8602 -16.8415 -16.8415 -16.5022 -16.5022 -16.4781 -16.4781 -16.4492 -16.4492 -16.4421 -16.4421 -11.4315 -11.4315 -11.3377 -11.3377 -0.7575 -0.7575 -0.2913 -0.2913 0.2082 0.2082 0.4341 0.4341 0.5944 0.5944 0.7653 0.7653 0.9101 0.9101 4.5266 4.5266 5.4249 5.4249 5.9304 5.9304 6.0892 6.0892 6.5075 6.5075 6.8131 6.8131 6.8658 6.8659 7.0355 7.0355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9695 0.9695 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4639-2.1768 ( 8021 PWs) bands (ev): -37.6192 -37.6192 -35.5991 -35.5991 -35.5966 -35.5966 -18.8690 -18.8690 -18.5032 -18.5032 -18.4754 -18.4754 -16.8602 -16.8602 -16.8467 -16.8467 -16.5010 -16.5010 -16.4836 -16.4836 -16.4534 -16.4534 -16.4481 -16.4481 -11.3822 -11.3822 -11.3282 -11.3282 -0.5086 -0.5086 -0.2944 -0.2944 -0.0175 -0.0175 0.2893 0.2893 0.4632 0.4632 0.5886 0.5886 0.7796 0.7796 4.8388 4.8388 4.9273 4.9273 5.7656 5.7656 6.4147 6.4147 6.6106 6.6106 6.6927 6.6927 7.1396 7.1396 7.4122 7.4122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4639-1.6864 ( 7997 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8592 -16.8592 -16.8530 -16.8530 -16.4983 -16.4983 -16.4904 -16.4904 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4429 -0.4429 -0.3113 -0.3113 -0.0247 -0.0247 0.2354 0.2354 0.3457 0.3457 0.4585 0.4585 0.6019 0.6019 4.3089 4.3089 5.3121 5.3121 5.4147 5.4147 6.2742 6.2742 6.9768 6.9768 7.1652 7.1652 7.4931 7.4931 7.5947 7.5947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4639-1.1960 ( 8017 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8593 -16.8593 -16.8530 -16.8530 -16.4984 -16.4984 -16.4903 -16.4903 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4661 -0.4661 -0.2481 -0.2481 -0.0744 -0.0744 0.2276 0.2276 0.3460 0.3460 0.4737 0.4737 0.6050 0.6050 4.3026 4.3026 5.3291 5.3291 5.4104 5.4104 6.2753 6.2753 6.9595 6.9595 7.2609 7.2609 7.3706 7.3706 7.5313 7.5314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.6875 0.4705 ( 8014 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8593 -16.8593 -16.8530 -16.8530 -16.4984 -16.4984 -16.4903 -16.4903 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4402 -0.4402 -0.3001 -0.3001 -0.0510 -0.0510 0.2360 0.2360 0.3479 0.3479 0.4680 0.4680 0.6024 0.6024 4.3159 4.3159 5.3075 5.3075 5.4243 5.4243 6.2618 6.2618 6.9397 6.9397 7.1903 7.1903 7.4259 7.4259 7.6042 7.6042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.6875 0.9608 ( 8017 PWs) bands (ev): -37.6190 -37.6190 -35.5988 -35.5988 -35.5966 -35.5966 -18.8703 -18.8703 -18.5058 -18.5058 -18.4748 -18.4748 -16.8601 -16.8601 -16.8486 -16.8486 -16.5004 -16.5004 -16.4861 -16.4861 -16.4549 -16.4549 -16.4494 -16.4494 -11.3657 -11.3657 -11.3251 -11.3251 -0.4319 -0.4319 -0.3683 -0.3683 -0.1164 -0.1164 0.2872 0.2872 0.4752 0.4752 0.5916 0.5916 0.7520 0.7520 4.5150 4.5150 5.0700 5.0700 5.9773 5.9773 6.0093 6.0093 6.6660 6.6660 7.0845 7.0845 7.2002 7.2002 7.3548 7.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5025 0.5025 0.0874 0.0874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.6875 1.4512 ( 8021 PWs) bands (ev): -37.6192 -37.6192 -35.5991 -35.5991 -35.5966 -35.5966 -18.8690 -18.8690 -18.5032 -18.5032 -18.4754 -18.4754 -16.8602 -16.8602 -16.8467 -16.8467 -16.5010 -16.5010 -16.4836 -16.4836 -16.4534 -16.4534 -16.4481 -16.4481 -11.3822 -11.3822 -11.3282 -11.3282 -0.5086 -0.5086 -0.2944 -0.2944 -0.0175 -0.0175 0.2893 0.2893 0.4632 0.4632 0.5886 0.5886 0.7796 0.7796 4.8388 4.8388 4.9273 4.9273 5.7656 5.7656 6.4147 6.4147 6.6106 6.6106 6.6927 6.6927 7.1396 7.1396 7.4122 7.4122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.6875-1.0007 ( 8012 PWs) bands (ev): -37.6190 -37.6190 -35.5988 -35.5988 -35.5966 -35.5966 -18.8703 -18.8703 -18.5058 -18.5058 -18.4748 -18.4748 -16.8601 -16.8601 -16.8487 -16.8487 -16.5003 -16.5003 -16.4861 -16.4861 -16.4549 -16.4549 -16.4494 -16.4494 -11.3656 -11.3656 -11.3251 -11.3251 -0.4772 -0.4772 -0.3447 -0.3447 -0.0492 -0.0492 0.2387 0.2387 0.4809 0.4809 0.5838 0.5838 0.7555 0.7555 4.4933 4.4933 5.0768 5.0768 5.9776 5.9776 5.9813 5.9813 6.7896 6.7896 7.0547 7.0547 7.2986 7.2986 7.4623 7.4795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4960 0.4960 0.4302 0.4302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.6875-0.5103 ( 8005 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8592 -16.8592 -16.8530 -16.8530 -16.4983 -16.4983 -16.4905 -16.4905 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4586 -0.4586 -0.2929 -0.2929 -0.0189 -0.0189 0.2296 0.2296 0.3436 0.3436 0.4570 0.4570 0.6029 0.6029 4.2988 4.2988 5.3251 5.3251 5.4034 5.4034 6.2863 6.2863 7.0082 7.0082 7.1760 7.1760 7.5032 7.5032 7.5692 7.5693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.6875-0.0199 ( 8020 PWs) bands (ev): -37.6186 -37.6186 -35.5972 -35.5972 -35.5972 -35.5972 -18.8738 -18.8738 -18.5120 -18.5120 -18.4751 -18.4751 -16.8571 -16.8571 -16.8568 -16.8568 -16.4970 -16.4970 -16.4920 -16.4920 -16.4604 -16.4604 -16.4560 -16.4560 -11.3163 -11.3163 -11.3151 -11.3151 -0.3226 -0.3226 -0.2499 -0.2499 -0.0241 -0.0241 0.0880 0.0880 0.2123 0.2123 0.4597 0.4597 0.5069 0.5069 4.6337 4.6337 4.6456 4.6456 5.4717 5.4717 6.8232 6.8232 6.9617 6.9617 6.9894 6.9894 7.5969 7.5969 7.7541 7.7541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.2572 0.2352 ( 8015 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8593 -16.8593 -16.8529 -16.8529 -16.4984 -16.4984 -16.4903 -16.4903 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4533 -0.4533 -0.2657 -0.2657 -0.0769 -0.0769 0.2322 0.2322 0.3477 0.3477 0.4755 0.4755 0.6040 0.6040 4.3128 4.3128 5.3155 5.3155 5.4225 5.4225 6.2624 6.2624 6.9352 6.9352 7.2282 7.2282 7.3780 7.3780 7.5721 7.5721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.2572 0.7256 ( 8022 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8728 -18.8728 -18.5107 -18.5107 -18.4740 -18.4740 -16.8591 -16.8591 -16.8533 -16.8533 -16.4978 -16.4978 -16.4921 -16.4921 -16.4580 -16.4580 -16.4523 -16.4523 -11.3323 -11.3323 -11.3188 -11.3188 -0.5706 -0.5706 -0.3375 -0.3375 -0.0323 -0.0323 0.3322 0.3322 0.3495 0.3495 0.6051 0.6051 0.6114 0.6114 4.0767 4.0767 5.3239 5.3239 5.8732 5.8732 5.9224 5.9224 6.9732 6.9732 7.0808 7.0808 7.2899 7.2899 7.5137 7.5137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9828 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.2572 1.2160 ( 7997 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8592 -16.8592 -16.8530 -16.8530 -16.4983 -16.4983 -16.4904 -16.4904 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4429 -0.4429 -0.3113 -0.3113 -0.0247 -0.0247 0.2354 0.2354 0.3457 0.3457 0.4585 0.4585 0.6019 0.6019 4.3089 4.3089 5.3121 5.3121 5.4147 5.4147 6.2742 6.2742 6.9768 6.9768 7.1652 7.1652 7.4931 7.4932 7.5947 7.5947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.2572-1.2359 ( 8005 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8592 -16.8592 -16.8530 -16.8530 -16.4983 -16.4983 -16.4905 -16.4905 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4586 -0.4586 -0.2929 -0.2929 -0.0189 -0.0189 0.2296 0.2296 0.3436 0.3436 0.4570 0.4570 0.6029 0.6029 4.2988 4.2988 5.3251 5.3251 5.4034 5.4034 6.2863 6.2863 7.0082 7.0082 7.1760 7.1760 7.5031 7.5032 7.5692 7.5693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.2572-0.7455 ( 8023 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8728 -18.8728 -18.5107 -18.5107 -18.4740 -18.4740 -16.8590 -16.8590 -16.8534 -16.8534 -16.4977 -16.4977 -16.4922 -16.4922 -16.4580 -16.4580 -16.4524 -16.4524 -11.3322 -11.3322 -11.3188 -11.3188 -0.5855 -0.5855 -0.3144 -0.3144 -0.0339 -0.0339 0.3311 0.3311 0.3447 0.3447 0.6022 0.6022 0.6143 0.6143 4.0581 4.0581 5.3588 5.3588 5.8418 5.8418 5.9223 5.9223 6.9944 6.9944 7.1607 7.1607 7.2612 7.2612 7.4916 7.4917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9829 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.2572-0.2551 ( 8017 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8593 -16.8593 -16.8530 -16.8530 -16.4984 -16.4984 -16.4903 -16.4903 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4661 -0.4661 -0.2481 -0.2481 -0.0744 -0.0744 0.2276 0.2276 0.3460 0.3460 0.4737 0.4737 0.6050 0.6050 4.3026 4.3026 5.3291 5.3291 5.4104 5.4104 6.2753 6.2753 6.9595 6.9595 7.2609 7.2609 7.3706 7.3706 7.5313 7.5313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8269-0.0000 ( 8031 PWs) bands (ev): -37.6192 -37.6192 -35.5991 -35.5991 -35.5966 -35.5966 -18.8690 -18.8690 -18.5032 -18.5032 -18.4754 -18.4754 -16.8604 -16.8604 -16.8466 -16.8466 -16.5011 -16.5011 -16.4835 -16.4835 -16.4534 -16.4534 -16.4481 -16.4481 -11.3824 -11.3824 -11.3281 -11.3281 -0.4999 -0.4999 -0.2831 -0.2831 -0.0776 -0.0776 0.3451 0.3451 0.4506 0.4506 0.6019 0.6019 0.7658 0.7658 4.8158 4.8158 4.9352 4.9352 5.7696 5.7696 6.4248 6.4248 6.6071 6.6071 6.6420 6.6420 7.2894 7.2894 7.4598 7.4598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8269 0.4904 ( 7994 PWs) bands (ev): -37.6190 -37.6190 -35.5987 -35.5987 -35.5966 -35.5966 -18.8702 -18.8702 -18.5058 -18.5058 -18.4748 -18.4748 -16.8602 -16.8602 -16.8485 -16.8485 -16.5005 -16.5005 -16.4860 -16.4860 -16.4549 -16.4549 -16.4494 -16.4494 -11.3657 -11.3657 -11.3250 -11.3250 -0.4391 -0.4391 -0.3400 -0.3400 -0.1571 -0.1571 0.3119 0.3119 0.4707 0.4707 0.5971 0.5971 0.7493 0.7493 4.4835 4.4835 5.0596 5.0596 5.9766 5.9766 6.0071 6.0071 6.7895 6.7895 7.0759 7.0759 7.2239 7.2239 7.4742 7.4863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5162 0.5162 0.1012 0.1012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8269 0.9807 ( 8017 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8593 -16.8593 -16.8530 -16.8530 -16.4984 -16.4984 -16.4903 -16.4903 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4661 -0.4661 -0.2481 -0.2481 -0.0744 -0.0744 0.2276 0.2276 0.3460 0.3460 0.4737 0.4737 0.6050 0.6050 4.3026 4.3026 5.3291 5.3291 5.4104 5.4104 6.2753 6.2753 6.9595 6.9595 7.2609 7.2609 7.3706 7.3706 7.5313 7.5313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8269-1.4711 ( 8020 PWs) bands (ev): -37.6186 -37.6186 -35.5972 -35.5972 -35.5972 -35.5972 -18.8738 -18.8738 -18.5120 -18.5120 -18.4751 -18.4751 -16.8571 -16.8571 -16.8568 -16.8568 -16.4970 -16.4970 -16.4920 -16.4920 -16.4604 -16.4604 -16.4560 -16.4560 -11.3163 -11.3163 -11.3151 -11.3151 -0.3226 -0.3226 -0.2499 -0.2499 -0.0241 -0.0241 0.0880 0.0880 0.2123 0.2123 0.4597 0.4597 0.5069 0.5069 4.6337 4.6337 4.6456 4.6456 5.4717 5.4717 6.8232 6.8232 6.9617 6.9617 6.9894 6.9894 7.5968 7.5969 7.7541 7.7541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8269-0.9807 ( 8017 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8593 -16.8593 -16.8530 -16.8530 -16.4984 -16.4984 -16.4903 -16.4903 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4661 -0.4661 -0.2481 -0.2481 -0.0744 -0.0744 0.2276 0.2276 0.3460 0.3460 0.4737 0.4737 0.6050 0.6050 4.3026 4.3026 5.3291 5.3291 5.4104 5.4104 6.2753 6.2753 6.9595 6.9595 7.2609 7.2609 7.3706 7.3706 7.5313 7.5313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8269-0.4904 ( 7994 PWs) bands (ev): -37.6190 -37.6190 -35.5987 -35.5987 -35.5966 -35.5966 -18.8702 -18.8702 -18.5058 -18.5058 -18.4748 -18.4748 -16.8602 -16.8602 -16.8485 -16.8485 -16.5005 -16.5005 -16.4860 -16.4860 -16.4549 -16.4549 -16.4494 -16.4494 -11.3657 -11.3657 -11.3250 -11.3250 -0.4391 -0.4391 -0.3400 -0.3400 -0.1571 -0.1571 0.3119 0.3119 0.4707 0.4707 0.5971 0.5971 0.7493 0.7493 4.4835 4.4835 5.0596 5.0596 5.9766 5.9766 6.0071 6.0071 6.7895 6.7895 7.0759 7.0759 7.2239 7.2239 7.4740 7.4745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5162 0.5162 0.1012 0.1012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7934-0.4705 ( 8003 PWs) bands (ev): -37.6190 -37.6190 -35.5987 -35.5987 -35.5966 -35.5966 -18.8702 -18.8702 -18.5058 -18.5058 -18.4748 -18.4748 -16.8602 -16.8602 -16.8486 -16.8486 -16.5005 -16.5005 -16.4860 -16.4860 -16.4549 -16.4549 -16.4494 -16.4494 -11.3657 -11.3657 -11.3250 -11.3250 -0.4132 -0.4132 -0.3649 -0.3649 -0.1631 -0.1631 0.3164 0.3164 0.4700 0.4700 0.5981 0.5981 0.7489 0.7489 4.5009 4.5009 5.0608 5.0608 5.9767 5.9767 6.0178 6.0178 6.7062 6.7062 7.1255 7.1255 7.1344 7.1344 7.4083 7.4083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5137 0.5137 0.0488 0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7934 0.0199 ( 8029 PWs) bands (ev): -37.6192 -37.6192 -35.5991 -35.5991 -35.5966 -35.5966 -18.8690 -18.8690 -18.5032 -18.5032 -18.4754 -18.4754 -16.8603 -16.8603 -16.8466 -16.8466 -16.5011 -16.5011 -16.4835 -16.4835 -16.4534 -16.4534 -16.4481 -16.4481 -11.3823 -11.3823 -11.3282 -11.3282 -0.5029 -0.5029 -0.2874 -0.2874 -0.0584 -0.0584 0.3271 0.3271 0.4556 0.4556 0.5971 0.5971 0.7707 0.7707 4.8230 4.8230 4.9330 4.9330 5.7682 5.7682 6.4209 6.4209 6.6072 6.6072 6.6593 6.6593 7.2409 7.2409 7.4380 7.4381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7934 0.5103 ( 7998 PWs) bands (ev): -37.6190 -37.6190 -35.5987 -35.5987 -35.5966 -35.5966 -18.8702 -18.8702 -18.5058 -18.5058 -18.4748 -18.4748 -16.8601 -16.8601 -16.8486 -16.8486 -16.5004 -16.5004 -16.4860 -16.4860 -16.4549 -16.4549 -16.4494 -16.4494 -11.3657 -11.3657 -11.3251 -11.3251 -0.4665 -0.4665 -0.3373 -0.3373 -0.1007 -0.1007 0.2761 0.2761 0.4765 0.4765 0.5897 0.5897 0.7528 0.7528 4.4799 4.4799 5.0675 5.0675 5.9770 5.9770 5.9887 5.9887 6.8440 6.8440 7.0445 7.0445 7.2998 7.2998 7.4835 7.4952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5075 0.5075 0.3036 0.3036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7934-1.9416 ( 8016 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8592 -16.8592 -16.8530 -16.8530 -16.4983 -16.4983 -16.4904 -16.4904 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4687 -0.4687 -0.2648 -0.2648 -0.0422 -0.0422 0.2258 0.2258 0.3440 0.3440 0.4647 0.4647 0.6045 0.6045 4.2957 4.2957 5.3342 5.3342 5.4008 5.4008 6.2869 6.2869 6.9933 6.9933 7.2321 7.2321 7.4259 7.4259 7.5408 7.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7934-1.4512 ( 8002 PWs) bands (ev): -37.6186 -37.6186 -35.5972 -35.5972 -35.5972 -35.5972 -18.8738 -18.8738 -18.5120 -18.5120 -18.4751 -18.4751 -16.8571 -16.8571 -16.8568 -16.8568 -16.4970 -16.4970 -16.4920 -16.4920 -16.4604 -16.4604 -16.4560 -16.4560 -11.3163 -11.3163 -11.3151 -11.3151 -0.3226 -0.3226 -0.2499 -0.2499 -0.0241 -0.0241 0.0880 0.0880 0.2123 0.2123 0.4597 0.4597 0.5069 0.5069 4.6337 4.6337 4.6456 4.6456 5.4717 5.4717 6.8232 6.8232 6.9617 6.9617 6.9894 6.9894 7.5964 7.5964 7.7571 7.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7934-0.9608 ( 8015 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8593 -16.8593 -16.8529 -16.8529 -16.4984 -16.4984 -16.4903 -16.4903 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4533 -0.4533 -0.2657 -0.2657 -0.0769 -0.0769 0.2322 0.2322 0.3477 0.3477 0.4755 0.4755 0.6040 0.6040 4.3128 4.3128 5.3155 5.3155 5.4225 5.4225 6.2624 6.2624 6.9352 6.9352 7.2282 7.2282 7.3780 7.3780 7.5720 7.5721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3631-0.7057 ( 8029 PWs) bands (ev): -37.6192 -37.6192 -35.5991 -35.5991 -35.5966 -35.5966 -18.8690 -18.8690 -18.5032 -18.5032 -18.4754 -18.4754 -16.8603 -16.8603 -16.8466 -16.8466 -16.5011 -16.5011 -16.4835 -16.4835 -16.4534 -16.4534 -16.4481 -16.4481 -11.3823 -11.3823 -11.3282 -11.3282 -0.5029 -0.5029 -0.2874 -0.2874 -0.0584 -0.0584 0.3271 0.3271 0.4556 0.4556 0.5971 0.5971 0.7707 0.7707 4.8230 4.8230 4.9330 4.9330 5.7682 5.7682 6.4209 6.4209 6.6072 6.6072 6.6593 6.6593 7.2408 7.2409 7.4380 7.4381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3631-0.2153 ( 8027 PWs) bands (ev): -37.6196 -37.6196 -35.5999 -35.5999 -35.5966 -35.5966 -18.8654 -18.8654 -18.4961 -18.4961 -18.4760 -18.4760 -16.8603 -16.8603 -16.8415 -16.8415 -16.5022 -16.5022 -16.4781 -16.4781 -16.4492 -16.4492 -16.4421 -16.4421 -11.4316 -11.4316 -11.3376 -11.3376 -0.7666 -0.7666 -0.2647 -0.2647 0.1803 0.1803 0.4519 0.4519 0.5864 0.5864 0.7682 0.7682 0.9047 0.9047 4.5651 4.5651 5.3853 5.3853 5.9287 5.9287 6.0879 6.0879 6.5739 6.5739 6.6364 6.6364 6.9536 6.9536 7.0582 7.0582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9729 0.9729 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3631 0.2751 ( 8027 PWs) bands (ev): -37.6196 -37.6196 -35.5999 -35.5999 -35.5966 -35.5966 -18.8654 -18.8654 -18.4961 -18.4961 -18.4760 -18.4760 -16.8602 -16.8602 -16.8415 -16.8415 -16.5022 -16.5022 -16.4781 -16.4781 -16.4492 -16.4492 -16.4421 -16.4421 -11.4315 -11.4315 -11.3377 -11.3377 -0.7575 -0.7575 -0.2913 -0.2913 0.2082 0.2082 0.4341 0.4341 0.5944 0.5944 0.7653 0.7653 0.9101 0.9101 4.5266 4.5266 5.4249 5.4249 5.9304 5.9304 6.0892 6.0892 6.5075 6.5075 6.8131 6.8131 6.8659 6.8659 7.0355 7.0355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9695 0.9695 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3631-2.1768 ( 8021 PWs) bands (ev): -37.6192 -37.6192 -35.5991 -35.5991 -35.5966 -35.5966 -18.8690 -18.8690 -18.5032 -18.5032 -18.4754 -18.4754 -16.8602 -16.8602 -16.8467 -16.8467 -16.5010 -16.5010 -16.4836 -16.4836 -16.4534 -16.4534 -16.4481 -16.4481 -11.3822 -11.3822 -11.3282 -11.3282 -0.5086 -0.5086 -0.2944 -0.2944 -0.0175 -0.0175 0.2893 0.2893 0.4632 0.4632 0.5886 0.5886 0.7796 0.7796 4.8388 4.8388 4.9273 4.9273 5.7656 5.7656 6.4147 6.4147 6.6106 6.6106 6.6927 6.6927 7.1396 7.1396 7.4122 7.4122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3631-1.6864 ( 7997 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8592 -16.8592 -16.8530 -16.8530 -16.4983 -16.4983 -16.4904 -16.4904 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4429 -0.4429 -0.3113 -0.3113 -0.0247 -0.0247 0.2354 0.2354 0.3457 0.3457 0.4585 0.4585 0.6019 0.6019 4.3089 4.3089 5.3121 5.3121 5.4147 5.4147 6.2742 6.2742 6.9768 6.9768 7.1652 7.1652 7.4931 7.4932 7.5947 7.5947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3631-1.1960 ( 8017 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8593 -16.8593 -16.8530 -16.8530 -16.4984 -16.4984 -16.4903 -16.4903 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4661 -0.4661 -0.2481 -0.2481 -0.0744 -0.0744 0.2276 0.2276 0.3460 0.3460 0.4737 0.4737 0.6050 0.6050 4.3026 4.3026 5.3291 5.3291 5.4104 5.4104 6.2753 6.2753 6.9595 6.9595 7.2609 7.2609 7.3706 7.3706 7.5313 7.5313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0672-0.9409 ( 7998 PWs) bands (ev): -37.6190 -37.6190 -35.5987 -35.5987 -35.5966 -35.5966 -18.8702 -18.8702 -18.5058 -18.5058 -18.4748 -18.4748 -16.8601 -16.8601 -16.8486 -16.8486 -16.5004 -16.5004 -16.4860 -16.4860 -16.4549 -16.4549 -16.4494 -16.4494 -11.3657 -11.3657 -11.3251 -11.3251 -0.4665 -0.4665 -0.3373 -0.3373 -0.1007 -0.1007 0.2761 0.2761 0.4765 0.4765 0.5897 0.5897 0.7528 0.7528 4.4799 4.4799 5.0675 5.0675 5.9770 5.9770 5.9887 5.9887 6.8440 6.8440 7.0445 7.0445 7.2998 7.2998 7.4835 7.4953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5076 0.5076 0.3036 0.3036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0672-0.4505 ( 8027 PWs) bands (ev): -37.6196 -37.6196 -35.5999 -35.5999 -35.5966 -35.5966 -18.8654 -18.8654 -18.4961 -18.4961 -18.4760 -18.4760 -16.8602 -16.8602 -16.8415 -16.8415 -16.5022 -16.5022 -16.4781 -16.4781 -16.4492 -16.4492 -16.4421 -16.4421 -11.4315 -11.4315 -11.3377 -11.3377 -0.7575 -0.7575 -0.2913 -0.2913 0.2082 0.2082 0.4341 0.4341 0.5944 0.5944 0.7653 0.7653 0.9101 0.9101 4.5266 4.5266 5.4249 5.4249 5.9304 5.9304 6.0892 6.0892 6.5075 6.5075 6.8131 6.8131 6.8658 6.8659 7.0355 7.0355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9695 0.9695 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0672 0.0398 ( 8043 PWs) bands (ev): -37.6199 -37.6199 -35.6004 -35.6004 -35.5967 -35.5967 -18.8630 -18.8630 -18.4913 -18.4913 -18.4764 -18.4764 -16.8600 -16.8600 -16.8384 -16.8384 -16.5027 -16.5027 -16.4749 -16.4749 -16.4465 -16.4465 -16.4378 -16.4378 -11.4639 -11.4639 -11.3440 -11.3440 -0.8944 -0.8944 -0.3771 -0.3771 0.4483 0.4483 0.4954 0.4954 0.7145 0.7145 0.9255 0.9255 1.0361 1.0361 4.1522 4.1522 5.5280 5.5280 6.1299 6.1299 6.1445 6.1445 6.3840 6.3840 6.8281 6.8281 6.8447 6.8447 6.8559 6.8559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0672-2.4120 ( 8041 PWs) bands (ev): -37.6196 -37.6196 -35.5999 -35.5999 -35.5966 -35.5966 -18.8654 -18.8654 -18.4961 -18.4961 -18.4761 -18.4761 -16.8602 -16.8602 -16.8416 -16.8416 -16.5022 -16.5022 -16.4782 -16.4782 -16.4492 -16.4492 -16.4421 -16.4421 -11.4314 -11.4314 -11.3377 -11.3377 -0.7345 -0.7345 -0.3392 -0.3392 0.2269 0.2269 0.4266 0.4266 0.5978 0.5978 0.7741 0.7741 0.9185 0.9185 4.4796 4.4796 5.4760 5.4760 5.9408 5.9408 6.0843 6.0843 6.5882 6.5882 6.6603 6.6603 6.9196 6.9196 7.0530 7.0530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9367 0.9367 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0672-1.9216 ( 8019 PWs) bands (ev): -37.6190 -37.6190 -35.5988 -35.5988 -35.5966 -35.5966 -18.8703 -18.8703 -18.5058 -18.5058 -18.4748 -18.4748 -16.8600 -16.8600 -16.8487 -16.8487 -16.5003 -16.5003 -16.4862 -16.4862 -16.4549 -16.4549 -16.4494 -16.4494 -11.3656 -11.3656 -11.3251 -11.3251 -0.4646 -0.4646 -0.3552 -0.3552 -0.0594 -0.0594 0.2462 0.2462 0.4803 0.4803 0.5847 0.5847 0.7552 0.7552 4.5110 4.5110 5.0780 5.0780 5.9778 5.9778 5.9912 5.9912 6.7002 6.7002 7.0686 7.0686 7.2711 7.2711 7.3742 7.3742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4934 0.4934 0.2665 0.2665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0672-1.4313 ( 8023 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8728 -18.8728 -18.5107 -18.5107 -18.4740 -18.4740 -16.8590 -16.8590 -16.8534 -16.8534 -16.4977 -16.4977 -16.4922 -16.4922 -16.4580 -16.4580 -16.4524 -16.4524 -11.3322 -11.3322 -11.3188 -11.3188 -0.5855 -0.5855 -0.3144 -0.3144 -0.0339 -0.0339 0.3311 0.3311 0.3447 0.3447 0.6022 0.6022 0.6143 0.6143 4.0581 4.0581 5.3588 5.3588 5.8418 5.8418 5.9223 5.9223 6.9944 6.9944 7.1607 7.1607 7.2612 7.2612 7.4916 7.4917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9829 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.0842 0.2352 ( 8016 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8592 -16.8592 -16.8530 -16.8530 -16.4983 -16.4983 -16.4904 -16.4904 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4687 -0.4687 -0.2648 -0.2648 -0.0422 -0.0422 0.2258 0.2258 0.3440 0.3440 0.4647 0.4647 0.6045 0.6045 4.2957 4.2957 5.3342 5.3342 5.4008 5.4008 6.2869 6.2869 6.9933 6.9933 7.2321 7.2322 7.4259 7.4259 7.5407 7.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.0842 0.7256 ( 8021 PWs) bands (ev): -37.6192 -37.6192 -35.5991 -35.5991 -35.5966 -35.5966 -18.8690 -18.8690 -18.5032 -18.5032 -18.4754 -18.4754 -16.8602 -16.8602 -16.8467 -16.8467 -16.5010 -16.5010 -16.4836 -16.4836 -16.4534 -16.4534 -16.4481 -16.4481 -11.3822 -11.3822 -11.3282 -11.3282 -0.5086 -0.5086 -0.2944 -0.2944 -0.0175 -0.0175 0.2893 0.2893 0.4632 0.4632 0.5886 0.5886 0.7796 0.7796 4.8388 4.8388 4.9273 4.9273 5.7656 5.7656 6.4147 6.4147 6.6106 6.6106 6.6927 6.6927 7.1396 7.1396 7.4122 7.4122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.0842 1.2160 ( 8041 PWs) bands (ev): -37.6196 -37.6196 -35.5999 -35.5999 -35.5966 -35.5966 -18.8654 -18.8654 -18.4961 -18.4961 -18.4761 -18.4761 -16.8602 -16.8602 -16.8416 -16.8416 -16.5022 -16.5022 -16.4782 -16.4782 -16.4492 -16.4492 -16.4421 -16.4421 -11.4314 -11.4314 -11.3377 -11.3377 -0.7345 -0.7345 -0.3392 -0.3392 0.2269 0.2269 0.4266 0.4266 0.5978 0.5978 0.7741 0.7741 0.9185 0.9185 4.4796 4.4796 5.4760 5.4760 5.9408 5.9408 6.0843 6.0843 6.5882 6.5882 6.6603 6.6603 6.9196 6.9196 7.0530 7.0530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9367 0.9367 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.0842-1.2359 ( 8027 PWs) bands (ev): -37.6196 -37.6196 -35.5999 -35.5999 -35.5966 -35.5966 -18.8654 -18.8654 -18.4961 -18.4961 -18.4760 -18.4760 -16.8602 -16.8602 -16.8416 -16.8416 -16.5021 -16.5021 -16.4782 -16.4782 -16.4492 -16.4492 -16.4421 -16.4421 -11.4314 -11.4314 -11.3378 -11.3378 -0.7287 -0.7287 -0.3521 -0.3521 0.2406 0.2406 0.4170 0.4170 0.6009 0.6009 0.7727 0.7727 0.9213 0.9213 4.4633 4.4633 5.4928 5.4928 5.9398 5.9398 6.0849 6.0849 6.5440 6.5440 6.7764 6.7764 6.8600 6.8600 7.0419 7.0419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9408 0.9408 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.0842-0.7455 ( 8000 PWs) bands (ev): -37.6192 -37.6192 -35.5991 -35.5991 -35.5966 -35.5966 -18.8690 -18.8690 -18.5032 -18.5032 -18.4753 -18.4753 -16.8602 -16.8602 -16.8467 -16.8467 -16.5009 -16.5009 -16.4836 -16.4836 -16.4534 -16.4534 -16.4481 -16.4481 -11.3822 -11.3822 -11.3283 -11.3283 -0.5113 -0.5113 -0.2973 -0.2973 0.0055 0.0055 0.2679 0.2679 0.4663 0.4663 0.5848 0.5848 0.7837 0.7837 4.8477 4.8477 4.9234 4.9234 5.7644 5.7644 6.4124 6.4124 6.6136 6.6136 6.7096 6.7096 7.0903 7.0903 7.4057 7.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.0842-0.2551 ( 8005 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8592 -16.8592 -16.8530 -16.8530 -16.4983 -16.4983 -16.4905 -16.4905 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4586 -0.4586 -0.2929 -0.2929 -0.0189 -0.0189 0.2296 0.2296 0.3436 0.3436 0.4570 0.4570 0.6029 0.6029 4.2988 4.2988 5.3251 5.3251 5.4034 5.4034 6.2863 6.2863 7.0082 7.0082 7.1760 7.1760 7.5032 7.5032 7.5692 7.5692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.6539 0.0000 ( 8002 PWs) bands (ev): -37.6186 -37.6186 -35.5972 -35.5972 -35.5972 -35.5972 -18.8738 -18.8738 -18.5120 -18.5120 -18.4751 -18.4751 -16.8571 -16.8571 -16.8568 -16.8568 -16.4970 -16.4970 -16.4920 -16.4920 -16.4604 -16.4604 -16.4560 -16.4560 -11.3163 -11.3163 -11.3151 -11.3151 -0.3226 -0.3226 -0.2499 -0.2499 -0.0241 -0.0241 0.0880 0.0880 0.2123 0.2123 0.4597 0.4597 0.5069 0.5069 4.6337 4.6337 4.6456 4.6456 5.4717 5.4717 6.8232 6.8232 6.9617 6.9617 6.9894 6.9894 7.5964 7.5964 7.7571 7.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.6539 0.4904 ( 7997 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8592 -16.8592 -16.8530 -16.8530 -16.4983 -16.4983 -16.4904 -16.4904 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4429 -0.4429 -0.3113 -0.3113 -0.0247 -0.0247 0.2354 0.2354 0.3457 0.3457 0.4585 0.4585 0.6019 0.6019 4.3089 4.3089 5.3121 5.3121 5.4147 5.4147 6.2742 6.2742 6.9768 6.9768 7.1652 7.1652 7.4931 7.4931 7.5947 7.5947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.6539 0.9807 ( 8019 PWs) bands (ev): -37.6190 -37.6190 -35.5988 -35.5988 -35.5966 -35.5966 -18.8703 -18.8703 -18.5058 -18.5058 -18.4748 -18.4748 -16.8600 -16.8600 -16.8487 -16.8487 -16.5003 -16.5003 -16.4862 -16.4862 -16.4549 -16.4549 -16.4494 -16.4494 -11.3656 -11.3656 -11.3251 -11.3251 -0.4646 -0.4646 -0.3552 -0.3552 -0.0594 -0.0594 0.2462 0.2462 0.4803 0.4803 0.5847 0.5847 0.7552 0.7552 4.5110 4.5110 5.0780 5.0780 5.9778 5.9778 5.9912 5.9912 6.7002 6.7002 7.0686 7.0686 7.2711 7.2711 7.3741 7.3742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4934 0.4934 0.2665 0.2665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.6539-1.4711 ( 8000 PWs) bands (ev): -37.6192 -37.6192 -35.5991 -35.5991 -35.5966 -35.5966 -18.8690 -18.8690 -18.5032 -18.5032 -18.4753 -18.4753 -16.8602 -16.8602 -16.8467 -16.8467 -16.5009 -16.5009 -16.4836 -16.4836 -16.4534 -16.4534 -16.4481 -16.4481 -11.3822 -11.3822 -11.3283 -11.3283 -0.5113 -0.5113 -0.2973 -0.2973 0.0055 0.0055 0.2679 0.2679 0.4663 0.4663 0.5848 0.5848 0.7837 0.7837 4.8477 4.8477 4.9234 4.9234 5.7644 5.7644 6.4124 6.4124 6.6136 6.6136 6.7096 6.7096 7.0903 7.0903 7.4057 7.4057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.6539-0.9807 ( 8019 PWs) bands (ev): -37.6190 -37.6190 -35.5988 -35.5988 -35.5966 -35.5966 -18.8703 -18.8703 -18.5058 -18.5058 -18.4748 -18.4748 -16.8600 -16.8600 -16.8487 -16.8487 -16.5003 -16.5003 -16.4862 -16.4862 -16.4549 -16.4549 -16.4494 -16.4494 -11.3656 -11.3656 -11.3251 -11.3251 -0.4646 -0.4646 -0.3552 -0.3552 -0.0594 -0.0594 0.2462 0.2462 0.4803 0.4803 0.5847 0.5847 0.7552 0.7552 4.5110 4.5110 5.0780 5.0780 5.9778 5.9778 5.9912 5.9912 6.7002 6.7002 7.0686 7.0686 7.2711 7.2711 7.3741 7.3742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4934 0.4934 0.2665 0.2665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.6539-0.4904 ( 7997 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8592 -16.8592 -16.8530 -16.8530 -16.4983 -16.4983 -16.4904 -16.4904 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4429 -0.4429 -0.3113 -0.3113 -0.0247 -0.0247 0.2354 0.2354 0.3457 0.3457 0.4585 0.4585 0.6019 0.6019 4.3089 4.3089 5.3121 5.3121 5.4147 5.4147 6.2742 6.2742 6.9768 6.9768 7.1652 7.1652 7.4931 7.4932 7.5947 7.5948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.2236-0.2352 ( 8015 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8593 -16.8593 -16.8529 -16.8529 -16.4984 -16.4984 -16.4903 -16.4903 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4533 -0.4533 -0.2657 -0.2657 -0.0769 -0.0769 0.2322 0.2322 0.3477 0.3477 0.4755 0.4755 0.6040 0.6040 4.3128 4.3128 5.3155 5.3155 5.4225 5.4225 6.2624 6.2624 6.9352 6.9352 7.2282 7.2282 7.3780 7.3780 7.5720 7.5721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.2236 0.2551 ( 8017 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8593 -16.8593 -16.8530 -16.8530 -16.4984 -16.4984 -16.4903 -16.4903 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4661 -0.4661 -0.2481 -0.2481 -0.0744 -0.0744 0.2276 0.2276 0.3460 0.3460 0.4737 0.4737 0.6050 0.6050 4.3026 4.3026 5.3291 5.3291 5.4104 5.4104 6.2753 6.2753 6.9595 6.9595 7.2609 7.2609 7.3706 7.3706 7.5313 7.5313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.2236 0.7455 ( 8023 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8728 -18.8728 -18.5107 -18.5107 -18.4740 -18.4740 -16.8590 -16.8590 -16.8534 -16.8534 -16.4977 -16.4977 -16.4922 -16.4922 -16.4580 -16.4580 -16.4524 -16.4524 -11.3322 -11.3322 -11.3188 -11.3188 -0.5855 -0.5855 -0.3144 -0.3144 -0.0339 -0.0339 0.3311 0.3311 0.3447 0.3447 0.6022 0.6022 0.6143 0.6143 4.0581 4.0581 5.3588 5.3588 5.8418 5.8418 5.9223 5.9223 6.9944 6.9944 7.1607 7.1607 7.2612 7.2612 7.4916 7.4917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9829 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.2236-1.7063 ( 8005 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8592 -16.8592 -16.8530 -16.8530 -16.4983 -16.4983 -16.4905 -16.4905 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4586 -0.4586 -0.2929 -0.2929 -0.0189 -0.0189 0.2296 0.2296 0.3436 0.3436 0.4570 0.4570 0.6029 0.6029 4.2988 4.2988 5.3251 5.3251 5.4034 5.4034 6.2863 6.2863 7.0082 7.0082 7.1760 7.1760 7.5031 7.5031 7.5692 7.5693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.2236-1.2160 ( 7997 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8592 -16.8592 -16.8530 -16.8530 -16.4983 -16.4983 -16.4904 -16.4904 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4429 -0.4429 -0.3113 -0.3113 -0.0247 -0.0247 0.2354 0.2354 0.3457 0.3457 0.4585 0.4585 0.6019 0.6019 4.3089 4.3089 5.3121 5.3121 5.4147 5.4147 6.2742 6.2742 6.9768 6.9768 7.1652 7.1652 7.4931 7.4932 7.5947 7.5947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.2236-0.7256 ( 8022 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8728 -18.8728 -18.5107 -18.5107 -18.4740 -18.4740 -16.8591 -16.8591 -16.8533 -16.8533 -16.4978 -16.4978 -16.4921 -16.4921 -16.4580 -16.4580 -16.4523 -16.4523 -11.3323 -11.3323 -11.3188 -11.3188 -0.5706 -0.5706 -0.3375 -0.3375 -0.0324 -0.0324 0.3322 0.3322 0.3495 0.3495 0.6051 0.6051 0.6114 0.6114 4.0767 4.0767 5.3239 5.3239 5.8732 5.8732 5.9224 5.9224 6.9732 6.9732 7.0808 7.0808 7.2899 7.2899 7.5137 7.5137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9828 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1900 0.7057 ( 7990 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8728 -18.8728 -18.5107 -18.5107 -18.4740 -18.4740 -16.8591 -16.8591 -16.8532 -16.8532 -16.4978 -16.4978 -16.4920 -16.4920 -16.4580 -16.4580 -16.4523 -16.4523 -11.3323 -11.3323 -11.3188 -11.3188 -0.5620 -0.5620 -0.3501 -0.3501 -0.0314 -0.0314 0.3310 0.3310 0.3533 0.3533 0.6067 0.6067 0.6099 0.6099 4.0861 4.0861 5.3074 5.3074 5.8898 5.8898 5.9224 5.9224 6.9469 6.9469 7.0479 7.0479 7.3115 7.3115 7.5303 7.5303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9828 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1900 1.1960 ( 8014 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8593 -16.8593 -16.8530 -16.8530 -16.4984 -16.4984 -16.4903 -16.4903 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4402 -0.4402 -0.3001 -0.3001 -0.0510 -0.0510 0.2360 0.2360 0.3479 0.3479 0.4680 0.4680 0.6024 0.6024 4.3159 4.3159 5.3075 5.3075 5.4243 5.4243 6.2618 6.2618 6.9397 6.9397 7.1903 7.1903 7.4259 7.4259 7.6042 7.6042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1900 1.6864 ( 8016 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8592 -16.8592 -16.8530 -16.8530 -16.4983 -16.4983 -16.4904 -16.4904 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4687 -0.4687 -0.2648 -0.2648 -0.0422 -0.0422 0.2258 0.2258 0.3440 0.3440 0.4647 0.4647 0.6045 0.6045 4.2957 4.2957 5.3342 5.3342 5.4008 5.4008 6.2869 6.2869 6.9933 6.9933 7.2321 7.2321 7.4259 7.4259 7.5407 7.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1900-0.7654 ( 8022 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8728 -18.8728 -18.5107 -18.5107 -18.4740 -18.4740 -16.8590 -16.8590 -16.8534 -16.8534 -16.4977 -16.4977 -16.4922 -16.4922 -16.4580 -16.4580 -16.4524 -16.4524 -11.3322 -11.3322 -11.3188 -11.3188 -0.5922 -0.5922 -0.3037 -0.3037 -0.0344 -0.0344 0.3279 0.3279 0.3446 0.3446 0.6008 0.6008 0.6157 0.6157 4.0490 4.0490 5.3772 5.3772 5.8268 5.8268 5.9223 5.9223 6.9853 6.9853 7.2287 7.2287 7.2392 7.2392 7.4835 7.4835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9829 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6203 0.4705 ( 8014 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8593 -16.8593 -16.8530 -16.8530 -16.4984 -16.4984 -16.4903 -16.4903 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4402 -0.4402 -0.3001 -0.3001 -0.0510 -0.0510 0.2360 0.2360 0.3479 0.3479 0.4680 0.4680 0.6024 0.6024 4.3159 4.3159 5.3075 5.3075 5.4243 5.4243 6.2618 6.2618 6.9397 6.9397 7.1903 7.1903 7.4259 7.4259 7.6042 7.6042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6203 0.9608 ( 8017 PWs) bands (ev): -37.6190 -37.6190 -35.5988 -35.5988 -35.5966 -35.5966 -18.8703 -18.8703 -18.5058 -18.5058 -18.4748 -18.4748 -16.8601 -16.8601 -16.8486 -16.8486 -16.5004 -16.5004 -16.4861 -16.4861 -16.4549 -16.4549 -16.4494 -16.4494 -11.3657 -11.3657 -11.3251 -11.3251 -0.4319 -0.4319 -0.3683 -0.3683 -0.1164 -0.1164 0.2872 0.2872 0.4752 0.4752 0.5916 0.5916 0.7520 0.7520 4.5150 4.5150 5.0700 5.0700 5.9773 5.9773 6.0093 6.0093 6.6660 6.6660 7.0845 7.0845 7.2002 7.2002 7.3548 7.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5026 0.5026 0.0874 0.0874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6203 1.4512 ( 8021 PWs) bands (ev): -37.6192 -37.6192 -35.5991 -35.5991 -35.5966 -35.5966 -18.8690 -18.8690 -18.5032 -18.5032 -18.4754 -18.4754 -16.8602 -16.8602 -16.8467 -16.8467 -16.5010 -16.5010 -16.4836 -16.4836 -16.4534 -16.4534 -16.4481 -16.4481 -11.3822 -11.3822 -11.3282 -11.3282 -0.5086 -0.5086 -0.2944 -0.2944 -0.0175 -0.0175 0.2893 0.2893 0.4632 0.4632 0.5886 0.5886 0.7796 0.7796 4.8388 4.8388 4.9273 4.9273 5.7656 5.7656 6.4147 6.4147 6.6106 6.6106 6.6927 6.6927 7.1396 7.1396 7.4122 7.4123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6203-1.0007 ( 8012 PWs) bands (ev): -37.6190 -37.6190 -35.5988 -35.5988 -35.5966 -35.5966 -18.8703 -18.8703 -18.5058 -18.5058 -18.4748 -18.4748 -16.8601 -16.8601 -16.8487 -16.8487 -16.5003 -16.5003 -16.4861 -16.4861 -16.4549 -16.4549 -16.4494 -16.4494 -11.3656 -11.3656 -11.3251 -11.3251 -0.4772 -0.4772 -0.3447 -0.3447 -0.0492 -0.0492 0.2387 0.2387 0.4809 0.4809 0.5838 0.5838 0.7555 0.7555 4.4933 4.4933 5.0768 5.0768 5.9776 5.9776 5.9813 5.9813 6.7896 6.7896 7.0547 7.0547 7.2986 7.2986 7.4622 7.4622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4960 0.4960 0.4302 0.4302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6203-0.5103 ( 8005 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8592 -16.8592 -16.8530 -16.8530 -16.4983 -16.4983 -16.4905 -16.4905 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4586 -0.4586 -0.2929 -0.2929 -0.0189 -0.0189 0.2296 0.2296 0.3436 0.3436 0.4570 0.4570 0.6029 0.6029 4.2988 4.2988 5.3251 5.3251 5.4034 5.4034 6.2863 6.2863 7.0082 7.0082 7.1760 7.1760 7.5031 7.5032 7.5692 7.5693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6203-0.0199 ( 8020 PWs) bands (ev): -37.6186 -37.6186 -35.5972 -35.5972 -35.5972 -35.5972 -18.8738 -18.8738 -18.5120 -18.5120 -18.4751 -18.4751 -16.8571 -16.8571 -16.8568 -16.8568 -16.4970 -16.4970 -16.4920 -16.4920 -16.4604 -16.4604 -16.4560 -16.4560 -11.3163 -11.3163 -11.3151 -11.3151 -0.3226 -0.3226 -0.2499 -0.2499 -0.0241 -0.0241 0.0880 0.0880 0.2123 0.2123 0.4597 0.4597 0.5069 0.5069 4.6337 4.6337 4.6456 4.6456 5.4717 5.4717 6.8232 6.8232 6.9617 6.9617 6.9894 6.9894 7.5968 7.5969 7.7541 7.7541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.0506 0.2352 ( 8016 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8592 -16.8592 -16.8530 -16.8530 -16.4983 -16.4983 -16.4904 -16.4904 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4687 -0.4687 -0.2648 -0.2648 -0.0422 -0.0422 0.2258 0.2258 0.3440 0.3440 0.4647 0.4647 0.6045 0.6045 4.2957 4.2957 5.3342 5.3342 5.4008 5.4008 6.2869 6.2869 6.9933 6.9933 7.2321 7.2321 7.4259 7.4259 7.5407 7.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.0506 0.7256 ( 8021 PWs) bands (ev): -37.6192 -37.6192 -35.5991 -35.5991 -35.5966 -35.5966 -18.8690 -18.8690 -18.5032 -18.5032 -18.4754 -18.4754 -16.8602 -16.8602 -16.8467 -16.8467 -16.5010 -16.5010 -16.4836 -16.4836 -16.4534 -16.4534 -16.4481 -16.4481 -11.3822 -11.3822 -11.3282 -11.3282 -0.5086 -0.5086 -0.2944 -0.2944 -0.0175 -0.0175 0.2893 0.2893 0.4632 0.4632 0.5886 0.5886 0.7796 0.7796 4.8388 4.8388 4.9273 4.9273 5.7656 5.7656 6.4147 6.4147 6.6106 6.6106 6.6927 6.6927 7.1396 7.1396 7.4122 7.4123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.0506 1.2160 ( 8041 PWs) bands (ev): -37.6196 -37.6196 -35.5999 -35.5999 -35.5966 -35.5966 -18.8654 -18.8654 -18.4961 -18.4961 -18.4761 -18.4761 -16.8602 -16.8602 -16.8416 -16.8416 -16.5022 -16.5022 -16.4782 -16.4782 -16.4492 -16.4492 -16.4421 -16.4421 -11.4314 -11.4314 -11.3377 -11.3377 -0.7345 -0.7345 -0.3392 -0.3392 0.2269 0.2269 0.4266 0.4266 0.5978 0.5978 0.7741 0.7741 0.9185 0.9185 4.4796 4.4796 5.4760 5.4760 5.9408 5.9408 6.0843 6.0843 6.5882 6.5882 6.6603 6.6603 6.9196 6.9196 7.0530 7.0530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9367 0.9367 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.0506-1.2359 ( 8027 PWs) bands (ev): -37.6196 -37.6196 -35.5999 -35.5999 -35.5966 -35.5966 -18.8654 -18.8654 -18.4961 -18.4961 -18.4760 -18.4760 -16.8602 -16.8602 -16.8416 -16.8416 -16.5021 -16.5021 -16.4782 -16.4782 -16.4492 -16.4492 -16.4421 -16.4421 -11.4314 -11.4314 -11.3378 -11.3378 -0.7287 -0.7287 -0.3521 -0.3521 0.2406 0.2406 0.4170 0.4170 0.6009 0.6009 0.7727 0.7727 0.9213 0.9213 4.4633 4.4633 5.4928 5.4928 5.9398 5.9398 6.0849 6.0849 6.5440 6.5440 6.7764 6.7764 6.8600 6.8600 7.0419 7.0419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9408 0.9408 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.0506-0.7455 ( 8000 PWs) bands (ev): -37.6192 -37.6192 -35.5991 -35.5991 -35.5966 -35.5966 -18.8690 -18.8690 -18.5032 -18.5032 -18.4753 -18.4753 -16.8602 -16.8602 -16.8467 -16.8467 -16.5009 -16.5009 -16.4836 -16.4836 -16.4534 -16.4534 -16.4481 -16.4481 -11.3822 -11.3822 -11.3283 -11.3283 -0.5113 -0.5113 -0.2973 -0.2973 0.0055 0.0055 0.2679 0.2679 0.4663 0.4663 0.5848 0.5848 0.7837 0.7837 4.8477 4.8477 4.9234 4.9234 5.7644 5.7644 6.4124 6.4124 6.6136 6.6136 6.7096 6.7096 7.0903 7.0903 7.4058 7.4058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.0506-0.2551 ( 8005 PWs) bands (ev): -37.6187 -37.6187 -35.5980 -35.5980 -35.5968 -35.5968 -18.8727 -18.8727 -18.5102 -18.5102 -18.4747 -18.4747 -16.8592 -16.8592 -16.8530 -16.8530 -16.4983 -16.4983 -16.4905 -16.4905 -16.4583 -16.4583 -16.4534 -16.4534 -11.3324 -11.3324 -11.3188 -11.3188 -0.4586 -0.4586 -0.2929 -0.2929 -0.0189 -0.0189 0.2296 0.2296 0.3436 0.3436 0.4570 0.4570 0.6029 0.6029 4.2988 4.2988 5.3251 5.3251 5.4034 5.4034 6.2863 6.2863 7.0082 7.0082 7.1760 7.1760 7.5032 7.5032 7.5692 7.5693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1008 1.4114 ( 8022 PWs) bands (ev): -37.6188 -37.6188 -35.5980 -35.5980 -35.5968 -35.5968 -18.8728 -18.8728 -18.5107 -18.5107 -18.4740 -18.4740 -16.8590 -16.8590 -16.8534 -16.8534 -16.4977 -16.4977 -16.4922 -16.4922 -16.4580 -16.4580 -16.4524 -16.4524 -11.3322 -11.3322 -11.3188 -11.3188 -0.5922 -0.5922 -0.3037 -0.3037 -0.0344 -0.0344 0.3279 0.3279 0.3446 0.3446 0.6008 0.6008 0.6157 0.6157 4.0490 4.0490 5.3772 5.3772 5.8268 5.8268 5.9223 5.9223 6.9853 6.9853 7.2287 7.2287 7.2392 7.2392 7.4835 7.4835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9829 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1008 1.9017 ( 8012 PWs) bands (ev): -37.6190 -37.6190 -35.5988 -35.5988 -35.5966 -35.5966 -18.8703 -18.8703 -18.5058 -18.5058 -18.4748 -18.4748 -16.8601 -16.8601 -16.8487 -16.8487 -16.5003 -16.5003 -16.4861 -16.4861 -16.4549 -16.4549 -16.4494 -16.4494 -11.3656 -11.3656 -11.3251 -11.3251 -0.4772 -0.4772 -0.3447 -0.3447 -0.0492 -0.0492 0.2387 0.2387 0.4809 0.4809 0.5838 0.5838 0.7555 0.7555 4.4933 4.4933 5.0768 5.0768 5.9776 5.9776 5.9813 5.9813 6.7896 6.7896 7.0547 7.0547 7.2986 7.2986 7.4623 7.4794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4960 0.4960 0.4302 0.4302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1008 2.3921 ( 8027 PWs) bands (ev): -37.6196 -37.6196 -35.5999 -35.5999 -35.5966 -35.5966 -18.8654 -18.8654 -18.4961 -18.4961 -18.4760 -18.4760 -16.8602 -16.8602 -16.8416 -16.8416 -16.5021 -16.5021 -16.4782 -16.4782 -16.4492 -16.4492 -16.4421 -16.4421 -11.4314 -11.4314 -11.3378 -11.3378 -0.7287 -0.7287 -0.3521 -0.3521 0.2406 0.2406 0.4170 0.4170 0.6009 0.6009 0.7727 0.7727 0.9213 0.9213 4.4633 4.4633 5.4928 5.4928 5.9398 5.9398 6.0849 6.0849 6.5440 6.5440 6.7764 6.7764 6.8600 6.8600 7.0419 7.0419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9408 0.9408 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1008-0.0598 ( 8052 PWs) bands (ev): -37.6199 -37.6199 -35.6004 -35.6004 -35.5967 -35.5967 -18.8630 -18.8630 -18.4913 -18.4913 -18.4764 -18.4764 -16.8600 -16.8600 -16.8385 -16.8385 -16.5026 -16.5026 -16.4750 -16.4750 -16.4465 -16.4465 -16.4378 -16.4378 -11.4638 -11.4638 -11.3441 -11.3441 -0.8620 -0.8620 -0.4416 -0.4416 0.4508 0.4508 0.5140 0.5140 0.7142 0.7142 0.9545 0.9545 1.0365 1.0365 4.0665 4.0665 5.6197 5.6197 6.1221 6.1221 6.1359 6.1359 6.3668 6.3668 6.8461 6.8461 6.8500 6.8500 6.9134 6.9134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9774 ev ! total energy = -296.73104192 Ry Harris-Foulkes estimate = -296.73104192 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.84999404 Ry hartree contribution = 68.98259973 Ry xc contribution = -59.72033640 Ry ewald contribution = -187.14286442 Ry smearing contrib. (-TS) = -0.00044678 Ry convergence has been achieved in 24 iterations Writing output data file Ca3SiBr2.save init_run : 26.18s CPU 26.66s WALL ( 1 calls) electrons : 1811.26s CPU 1832.84s WALL ( 1 calls) Called by init_run: wfcinit : 25.44s CPU 25.63s WALL ( 1 calls) potinit : 0.12s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 1424.21s CPU 1444.10s WALL ( 24 calls) sum_band : 382.28s CPU 383.32s WALL ( 24 calls) v_of_rho : 0.90s CPU 0.90s WALL ( 25 calls) v_h : 0.06s CPU 0.07s WALL ( 25 calls) v_xc : 0.84s CPU 0.83s WALL ( 25 calls) newd : 2.94s CPU 2.97s WALL ( 25 calls) mix_rho : 0.43s CPU 0.44s WALL ( 24 calls) Called by c_bands: init_us_2 : 2.22s CPU 2.32s WALL ( 5488 calls) cegterg : 1398.14s CPU 1403.77s WALL ( 2688 calls) Called by sum_band: sum_band:bec : 12.14s CPU 12.17s WALL ( 2688 calls) addusdens : 2.46s CPU 2.45s WALL ( 24 calls) Called by *egterg: h_psi : 1237.33s CPU 1241.30s WALL ( 15720 calls) s_psi : 16.78s CPU 16.78s WALL ( 15720 calls) g_psi : 0.68s CPU 0.75s WALL ( 12920 calls) cdiaghg : 109.53s CPU 110.33s WALL ( 15608 calls) cegterg:over : 18.11s CPU 18.62s WALL ( 12920 calls) cegterg:upda : 18.33s CPU 18.75s WALL ( 12920 calls) cegterg:last : 6.08s CPU 6.05s WALL ( 3009 calls) cdiaghg:chol : 6.42s CPU 6.50s WALL ( 15608 calls) cdiaghg:inve : 4.32s CPU 4.14s WALL ( 15608 calls) cdiaghg:para : 6.76s CPU 6.90s WALL ( 31216 calls) Called by h_psi: h_psi:vloc : 1194.76s CPU 1198.66s WALL ( 15720 calls) h_psi:vnl : 40.94s CPU 41.10s WALL ( 15720 calls) add_vuspsi : 19.30s CPU 19.42s WALL ( 15720 calls) General routines calbec : 28.75s CPU 28.84s WALL ( 18408 calls) fft : 1.42s CPU 1.44s WALL ( 759 calls) ffts : 0.19s CPU 0.20s WALL ( 196 calls) fftw : 1311.43s CPU 1315.90s WALL ( 2004108 calls) interpolate : 0.65s CPU 0.65s WALL ( 196 calls) Parallel routines fft_scatter : 225.41s CPU 226.18s WALL ( 2005063 calls) PWSCF : 30m47.71s CPU 31m23.54s WALL This run was terminated on: 16:15:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=