Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:22:56 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 34 10 1555 771 128 Max 54 35 11 1559 789 131 Sum 1941 1229 371 56043 28109 4645 bravais-lattice index = 14 lattice parameter (alat) = 9.5080 a.u. unit-cell volume = 589.4196 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.508020 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.519858 celldm(5)= 0.519858 celldm(6)= 0.519858 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.519858 0.854253 0.000000 ) a(3) = ( 0.519858 0.292192 0.802727 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.608553 -0.426102 ) b(2) = ( 0.000000 1.170614 -0.426102 ) b(3) = ( 0.000000 0.000000 1.245753 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Al 3.00 26.98150 Al( 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 0.2076255), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4152510), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6228765), wk = 0.0046296 k( 5) = ( 0.0000000 0.1951023 -0.0710170), wk = 0.0092593 k( 6) = ( 0.0000000 0.1951023 0.1366085), wk = 0.0092593 k( 7) = ( 0.0000000 0.1951023 0.3442339), wk = 0.0092593 k( 8) = ( 0.0000000 0.1951023 -0.6938935), wk = 0.0092593 k( 9) = ( 0.0000000 0.1951023 -0.4862680), wk = 0.0092593 k( 10) = ( 0.0000000 0.1951023 -0.2786425), wk = 0.0092593 k( 11) = ( 0.0000000 0.3902047 -0.1420341), wk = 0.0092593 k( 12) = ( 0.0000000 0.3902047 0.0655914), wk = 0.0092593 k( 13) = ( 0.0000000 0.3902047 0.2732169), wk = 0.0092593 k( 14) = ( 0.0000000 0.3902047 -0.7649105), wk = 0.0092593 k( 15) = ( 0.0000000 0.3902047 -0.5572850), wk = 0.0092593 k( 16) = ( 0.0000000 0.3902047 -0.3496596), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5853070 0.2130511), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5853070 0.4206766), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5853070 0.6283021), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5853070 -0.4098254), wk = 0.0046296 k( 21) = ( 0.1666667 -0.1014256 -0.0710170), wk = 0.0092593 k( 22) = ( 0.1666667 -0.1014256 0.1366085), wk = 0.0092593 k( 23) = ( 0.1666667 -0.1014256 0.3442339), wk = 0.0092593 k( 24) = ( 0.1666667 -0.1014256 -0.6938935), wk = 0.0092593 k( 25) = ( 0.1666667 -0.1014256 -0.4862680), wk = 0.0092593 k( 26) = ( 0.1666667 -0.1014256 -0.2786425), wk = 0.0092593 k( 27) = ( 0.1666667 0.0936768 -0.1420341), wk = 0.0092593 k( 28) = ( 0.1666667 0.0936768 0.0655914), wk = 0.0092593 k( 29) = ( 0.1666667 0.0936768 0.2732169), wk = 0.0092593 k( 30) = ( 0.1666667 0.0936768 -0.7649105), wk = 0.0092593 k( 31) = ( 0.1666667 0.0936768 -0.5572850), wk = 0.0092593 k( 32) = ( 0.1666667 0.0936768 -0.3496596), wk = 0.0092593 k( 33) = ( 0.1666667 0.2887791 -0.2130511), wk = 0.0092593 k( 34) = ( 0.1666667 0.2887791 -0.0054256), wk = 0.0092593 k( 35) = ( 0.1666667 0.2887791 0.2021999), wk = 0.0092593 k( 36) = ( 0.1666667 0.2887791 -0.8359276), wk = 0.0092593 k( 37) = ( 0.1666667 0.2887791 -0.6283021), wk = 0.0092593 k( 38) = ( 0.1666667 0.2887791 -0.4206766), wk = 0.0092593 k( 39) = ( 0.1666667 -0.6867326 0.1420341), wk = 0.0092593 k( 40) = ( 0.1666667 -0.6867326 0.3496596), wk = 0.0092593 k( 41) = ( 0.1666667 -0.6867326 0.5572850), wk = 0.0092593 k( 42) = ( 0.1666667 -0.6867326 -0.4808424), wk = 0.0092593 k( 43) = ( 0.1666667 -0.6867326 -0.2732169), wk = 0.0092593 k( 44) = ( 0.1666667 -0.6867326 -0.0655914), wk = 0.0092593 k( 45) = ( 0.1666667 -0.4916302 0.0710170), wk = 0.0092593 k( 46) = ( 0.1666667 -0.4916302 0.2786425), wk = 0.0092593 k( 47) = ( 0.1666667 -0.4916302 0.4862680), wk = 0.0092593 k( 48) = ( 0.1666667 -0.4916302 -0.5518594), wk = 0.0092593 k( 49) = ( 0.1666667 -0.4916302 -0.3442339), wk = 0.0092593 k( 50) = ( 0.1666667 -0.4916302 -0.1366085), wk = 0.0092593 k( 51) = ( 0.1666667 -0.2965279 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.2965279 0.2076255), wk = 0.0092593 k( 53) = ( 0.1666667 -0.2965279 0.4152510), wk = 0.0092593 k( 54) = ( 0.1666667 -0.2965279 -0.6228765), wk = 0.0092593 k( 55) = ( 0.1666667 -0.2965279 -0.4152510), wk = 0.0092593 k( 56) = ( 0.1666667 -0.2965279 -0.2076255), wk = 0.0092593 k( 57) = ( 0.3333333 -0.2028511 -0.1420341), wk = 0.0092593 k( 58) = ( 0.3333333 -0.2028511 0.0655914), wk = 0.0092593 k( 59) = ( 0.3333333 -0.2028511 0.2732169), wk = 0.0092593 k( 60) = ( 0.3333333 -0.2028511 -0.7649105), wk = 0.0092593 k( 61) = ( 0.3333333 -0.2028511 -0.5572850), wk = 0.0092593 k( 62) = ( 0.3333333 -0.2028511 -0.3496596), wk = 0.0092593 k( 63) = ( 0.3333333 -0.0077488 -0.2130511), wk = 0.0092593 k( 64) = ( 0.3333333 -0.0077488 -0.0054256), wk = 0.0092593 k( 65) = ( 0.3333333 -0.0077488 0.2021999), wk = 0.0092593 k( 66) = ( 0.3333333 -0.0077488 -0.8359276), wk = 0.0092593 k( 67) = ( 0.3333333 -0.0077488 -0.6283021), wk = 0.0092593 k( 68) = ( 0.3333333 -0.0077488 -0.4206766), wk = 0.0092593 k( 69) = ( 0.3333333 0.1873535 -0.2840681), wk = 0.0092593 k( 70) = ( 0.3333333 0.1873535 -0.0764426), wk = 0.0092593 k( 71) = ( 0.3333333 0.1873535 0.1311828), wk = 0.0092593 k( 72) = ( 0.3333333 0.1873535 -0.9069446), wk = 0.0092593 k( 73) = ( 0.3333333 0.1873535 -0.6993191), wk = 0.0092593 k( 74) = ( 0.3333333 0.1873535 -0.4916936), wk = 0.0092593 k( 75) = ( 0.3333333 -0.7881581 0.0710170), wk = 0.0092593 k( 76) = ( 0.3333333 -0.7881581 0.2786425), wk = 0.0092593 k( 77) = ( 0.3333333 -0.7881581 0.4862680), wk = 0.0092593 k( 78) = ( 0.3333333 -0.7881581 -0.5518594), wk = 0.0092593 k( 79) = ( 0.3333333 -0.7881581 -0.3442339), wk = 0.0092593 k( 80) = ( 0.3333333 -0.7881581 -0.1366085), wk = 0.0092593 k( 81) = ( 0.3333333 -0.5930558 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.5930558 0.2076255), wk = 0.0092593 k( 83) = ( 0.3333333 -0.5930558 0.4152510), wk = 0.0092593 k( 84) = ( 0.3333333 -0.5930558 -0.6228765), wk = 0.0092593 k( 85) = ( 0.3333333 -0.5930558 -0.4152510), wk = 0.0092593 k( 86) = ( 0.3333333 -0.5930558 -0.2076255), wk = 0.0092593 k( 87) = ( 0.3333333 -0.3979535 -0.0710170), wk = 0.0092593 k( 88) = ( 0.3333333 -0.3979535 0.1366085), wk = 0.0092593 k( 89) = ( 0.3333333 -0.3979535 0.3442339), wk = 0.0092593 k( 90) = ( 0.3333333 -0.3979535 -0.6938935), wk = 0.0092593 k( 91) = ( 0.3333333 -0.3979535 -0.4862680), wk = 0.0092593 k( 92) = ( 0.3333333 -0.3979535 -0.2786425), wk = 0.0092593 k( 93) = ( -0.5000000 0.3042767 0.2130511), wk = 0.0046296 k( 94) = ( -0.5000000 0.3042767 0.4206766), wk = 0.0092593 k( 95) = ( -0.5000000 0.3042767 0.6283021), wk = 0.0092593 k( 96) = ( -0.5000000 0.3042767 -0.4098254), wk = 0.0046296 k( 97) = ( -0.5000000 0.4993790 0.1420341), wk = 0.0092593 k( 98) = ( -0.5000000 0.4993790 0.3496596), wk = 0.0092593 k( 99) = ( -0.5000000 0.4993790 0.5572850), wk = 0.0092593 k( 100) = ( -0.5000000 0.4993790 -0.4808424), wk = 0.0092593 k( 101) = ( -0.5000000 0.4993790 -0.2732169), wk = 0.0092593 k( 102) = ( -0.5000000 0.4993790 -0.0655914), wk = 0.0092593 k( 103) = ( -0.5000000 0.6944814 0.0710170), wk = 0.0092593 k( 104) = ( -0.5000000 0.6944814 0.2786425), wk = 0.0092593 k( 105) = ( -0.5000000 0.6944814 0.4862680), wk = 0.0092593 k( 106) = ( -0.5000000 0.6944814 -0.5518594), wk = 0.0092593 k( 107) = ( -0.5000000 0.6944814 -0.3442339), wk = 0.0092593 k( 108) = ( -0.5000000 0.6944814 -0.1366085), wk = 0.0092593 k( 109) = ( -0.5000000 -0.2810303 0.4261022), wk = 0.0046296 k( 110) = ( -0.5000000 -0.2810303 0.6337277), wk = 0.0092593 k( 111) = ( -0.5000000 -0.2810303 0.8413532), wk = 0.0092593 k( 112) = ( -0.5000000 -0.2810303 -0.1967743), 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: 56043 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 28109 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 216, 58) NL pseudopotentials 0.25 Mb ( 108, 152) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1559) G-vector shells 0.01 Mb ( 1271) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 216, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.27 Mb ( 152, 2, 58) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.99547, renormalised to 48.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 44.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 21.4 secs total energy = -303.10550209 Ry Harris-Foulkes estimate = -303.68719469 Ry estimated scf accuracy < 0.84658218 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 2.2 total cpu time spent up to now is 36.3 secs total energy = -303.34549245 Ry Harris-Foulkes estimate = -303.60816614 Ry estimated scf accuracy < 0.50598473 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 2.2 total cpu time spent up to now is 50.2 secs total energy = -303.45051669 Ry Harris-Foulkes estimate = -303.45005240 Ry estimated scf accuracy < 0.00332735 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-06, avg # of iterations = 5.3 total cpu time spent up to now is 70.5 secs total energy = -303.45131247 Ry Harris-Foulkes estimate = -303.45135286 Ry estimated scf accuracy < 0.00010841 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 2.1 total cpu time spent up to now is 82.4 secs total energy = -303.45131895 Ry Harris-Foulkes estimate = -303.45132107 Ry estimated scf accuracy < 0.00001083 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 2.0 total cpu time spent up to now is 97.0 secs total energy = -303.45132115 Ry Harris-Foulkes estimate = -303.45132169 Ry estimated scf accuracy < 0.00000088 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 2.0 total cpu time spent up to now is 111.5 secs total energy = -303.45132137 Ry Harris-Foulkes estimate = -303.45132139 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-11, avg # of iterations = 2.1 total cpu time spent up to now is 124.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3539 PWs) bands (ev): -20.8606 -20.8606 -19.6499 -19.6499 -19.6366 -19.6366 -19.6352 -19.6352 -19.2610 -19.2610 -19.2610 -19.2610 -5.9245 -5.9245 -3.6200 -3.6200 -3.6128 -3.6128 -3.4493 -3.4493 -2.1344 -2.1344 -2.0679 -2.0679 -2.0463 -2.0463 -1.4141 -1.4141 -1.4102 -1.4102 -0.1417 -0.1417 0.1789 0.1789 0.1895 0.1895 0.3085 0.3085 0.3568 0.3568 0.3727 0.3727 0.5856 0.5856 0.9313 0.9313 0.9540 0.9540 9.0117 9.0117 14.1867 14.1867 14.1893 14.1893 15.1960 15.1960 15.3285 15.3285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2076 ( 3539 PWs) bands (ev): -20.7869 -20.7869 -19.7296 -19.7296 -19.6243 -19.6243 -19.6145 -19.6145 -19.2894 -19.2894 -19.2885 -19.2885 -5.7490 -5.7490 -3.7385 -3.7385 -3.4712 -3.4712 -3.3559 -3.3559 -2.0238 -2.0238 -1.9924 -1.9924 -1.9002 -1.9002 -1.5287 -1.5287 -1.5213 -1.5213 -0.1969 -0.1969 -0.0276 -0.0276 0.0442 0.0442 0.2255 0.2255 0.2975 0.2975 0.3442 0.3442 0.6086 0.6086 0.8716 0.8716 0.9007 0.9007 9.4515 9.4515 14.1762 14.1762 14.3076 14.3076 14.7729 14.7729 15.4205 15.4206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4153 ( 3527 PWs) bands (ev): -20.5805 -20.5805 -19.9720 -19.9720 -19.5584 -19.5584 -19.5539 -19.5539 -19.3640 -19.3640 -19.3620 -19.3620 -5.2802 -5.2802 -4.1162 -4.1162 -3.0786 -3.0786 -3.0444 -3.0444 -2.0186 -2.0186 -1.9342 -1.9342 -1.8084 -1.8084 -1.4854 -1.4854 -1.4354 -1.4354 -0.7160 -0.7160 -0.4561 -0.4561 -0.4007 -0.4007 0.3012 0.3012 0.3603 0.3603 0.3723 0.3723 0.5496 0.5496 0.7097 0.7097 0.7617 0.7617 10.5525 10.5525 13.3689 13.3689 14.3839 14.3839 14.7855 14.7855 15.9953 15.9954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6229 ( 3516 PWs) bands (ev): -20.2852 -20.2852 -20.2851 -20.2851 -19.4815 -19.4815 -19.4814 -19.4814 -19.4431 -19.4431 -19.4431 -19.4431 -4.6739 -4.6739 -4.6739 -4.6739 -2.6840 -2.6840 -2.6840 -2.6840 -2.3459 -2.3459 -2.3459 -2.3459 -1.3963 -1.3963 -1.3962 -1.3962 -0.9629 -0.9629 -0.9628 -0.9628 -0.8997 -0.8997 -0.8997 -0.8997 0.3848 0.3848 0.3848 0.3848 0.4892 0.4892 0.4892 0.4892 0.6088 0.6088 0.6088 0.6088 11.9479 11.9479 11.9479 11.9479 14.7388 14.7388 14.7388 14.7388 16.6648 16.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1951-0.0710 ( 3539 PWs) bands (ev): -20.7869 -20.7869 -19.7296 -19.7296 -19.6243 -19.6243 -19.6145 -19.6145 -19.2894 -19.2894 -19.2885 -19.2885 -5.7490 -5.7490 -3.7385 -3.7385 -3.4712 -3.4712 -3.3559 -3.3559 -2.0238 -2.0238 -1.9924 -1.9924 -1.9002 -1.9002 -1.5287 -1.5287 -1.5213 -1.5213 -0.1969 -0.1969 -0.0276 -0.0276 0.0442 0.0442 0.2255 0.2255 0.2975 0.2975 0.3442 0.3442 0.6086 0.6086 0.8716 0.8716 0.9007 0.9007 9.4515 9.4515 14.1762 14.1762 14.3076 14.3076 14.7729 14.7729 15.4205 15.4206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1951 0.1366 ( 3524 PWs) bands (ev): -20.7645 -20.7645 -19.6742 -19.6742 -19.6561 -19.6561 -19.6504 -19.6504 -19.3459 -19.3459 -19.2518 -19.2518 -5.6873 -5.6873 -3.5716 -3.5716 -3.5291 -3.5291 -3.4095 -3.4095 -2.1296 -2.1296 -1.8852 -1.8852 -1.8051 -1.8051 -1.6907 -1.6907 -1.4224 -1.4224 -0.1769 -0.1769 -0.0792 -0.0792 0.0693 0.0693 0.1011 0.1011 0.2796 0.2796 0.3147 0.3147 0.5840 0.5840 0.8143 0.8143 0.9038 0.9038 9.5856 9.5856 14.1918 14.1918 14.3383 14.3383 15.1643 15.1643 15.2817 15.2817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1951 0.3442 ( 3516 PWs) bands (ev): -20.6078 -20.6078 -19.8557 -19.8557 -19.6434 -19.6434 -19.5660 -19.5660 -19.4454 -19.4454 -19.2727 -19.2727 -5.3195 -5.3195 -3.8532 -3.8532 -3.2553 -3.2553 -3.1247 -3.1247 -2.0828 -2.0828 -2.0427 -2.0427 -1.7289 -1.7289 -1.4675 -1.4675 -1.3926 -1.3926 -0.6777 -0.6777 -0.3735 -0.3735 -0.0862 -0.0862 0.1515 0.1515 0.2157 0.2157 0.3048 0.3048 0.5143 0.5143 0.6398 0.6398 0.8300 0.8300 10.4421 10.4421 13.9503 13.9503 14.4128 14.4128 14.6881 14.6881 15.3514 15.3514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1951-0.6939 ( 3517 PWs) bands (ev): -20.3510 -20.3510 -20.1412 -20.1412 -19.5811 -19.5811 -19.5575 -19.5575 -19.4557 -19.4557 -19.3427 -19.3427 -4.7649 -4.7649 -4.3598 -4.3598 -2.8774 -2.8774 -2.7177 -2.7177 -2.4431 -2.4431 -2.0942 -2.0942 -1.7696 -1.7696 -1.3567 -1.3567 -0.9771 -0.9771 -0.9027 -0.9027 -0.8516 -0.8516 -0.4151 -0.4151 0.1876 0.1876 0.2742 0.2742 0.3614 0.3614 0.4528 0.4528 0.5203 0.5203 0.6756 0.6756 11.7048 11.7048 12.6701 12.6701 14.4477 14.4477 14.7639 14.7639 15.7898 15.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1951-0.4863 ( 3519 PWs) bands (ev): -20.4376 -20.4376 -20.0573 -20.0573 -19.6447 -19.6447 -19.4821 -19.4821 -19.4435 -19.4435 -19.3546 -19.3546 -4.9621 -4.9621 -4.2093 -4.2093 -3.1101 -3.1101 -2.7011 -2.7011 -2.3330 -2.3330 -1.9940 -1.9940 -1.7816 -1.7816 -1.3653 -1.3653 -1.2553 -1.2553 -0.9432 -0.9432 -0.4840 -0.4840 -0.3653 -0.3653 0.1601 0.1601 0.1849 0.1849 0.4583 0.4583 0.4885 0.4885 0.5642 0.5642 0.6887 0.6887 11.2838 11.2838 13.0806 13.0806 14.2579 14.2579 14.6512 14.6512 16.1664 16.1664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1951-0.2786 ( 3529 PWs) bands (ev): -20.6700 -20.6700 -19.8215 -19.8215 -19.6688 -19.6688 -19.5446 -19.5446 -19.3734 -19.3734 -19.2935 -19.2935 -5.4806 -5.4806 -3.8445 -3.8445 -3.4139 -3.4139 -3.1211 -3.1211 -2.0073 -2.0073 -1.8465 -1.8465 -1.8141 -1.8141 -1.6861 -1.6861 -1.4286 -1.4286 -0.6073 -0.6073 -0.1596 -0.1596 -0.0015 -0.0015 0.1397 0.1397 0.1925 0.1925 0.3610 0.3610 0.5716 0.5716 0.7557 0.7557 0.8461 0.8461 10.1061 10.1061 14.0545 14.0545 14.3654 14.3654 14.4376 14.4376 15.5164 15.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3902-0.1420 ( 3527 PWs) bands (ev): -20.5805 -20.5805 -19.9720 -19.9720 -19.5584 -19.5584 -19.5539 -19.5539 -19.3640 -19.3640 -19.3620 -19.3620 -5.2802 -5.2802 -4.1162 -4.1162 -3.0786 -3.0786 -3.0444 -3.0444 -2.0186 -2.0186 -1.9342 -1.9342 -1.8084 -1.8084 -1.4854 -1.4854 -1.4354 -1.4354 -0.7160 -0.7160 -0.4561 -0.4561 -0.4007 -0.4007 0.3012 0.3012 0.3603 0.3603 0.3723 0.3723 0.5496 0.5496 0.7097 0.7097 0.7617 0.7617 10.5525 10.5525 13.3689 13.3689 14.3839 14.3839 14.7855 14.7855 15.9954 15.9954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3902 0.0656 ( 3516 PWs) bands (ev): -20.6078 -20.6078 -19.8557 -19.8557 -19.6434 -19.6434 -19.5660 -19.5660 -19.4454 -19.4454 -19.2727 -19.2727 -5.3195 -5.3195 -3.8532 -3.8532 -3.2553 -3.2553 -3.1247 -3.1247 -2.0828 -2.0828 -2.0427 -2.0427 -1.7289 -1.7289 -1.4675 -1.4675 -1.3926 -1.3926 -0.6777 -0.6777 -0.3735 -0.3735 -0.0862 -0.0862 0.1515 0.1515 0.2157 0.2157 0.3048 0.3048 0.5143 0.5143 0.6398 0.6398 0.8300 0.8300 10.4421 10.4421 13.9503 13.9503 14.4128 14.4128 14.6881 14.6881 15.3514 15.3514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3902 0.2732 ( 3515 PWs) bands (ev): -20.5191 -20.5191 -19.7347 -19.7347 -19.6825 -19.6825 -19.6791 -19.6791 -19.5702 -19.5702 -19.2346 -19.2346 -5.1024 -5.1024 -3.4332 -3.4332 -3.3326 -3.3326 -3.2614 -3.2614 -2.3598 -2.3598 -2.1931 -2.1931 -1.4607 -1.4607 -1.2993 -1.2993 -1.2191 -1.2191 -0.8222 -0.8222 -0.3451 -0.3451 -0.2026 -0.2026 -0.1497 -0.1497 0.2349 0.2349 0.2899 0.2899 0.3528 0.3528 0.4035 0.4035 0.8834 0.8834 10.9731 10.9731 14.0310 14.0310 14.6174 14.6174 15.1030 15.1030 15.1497 15.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3902-0.7649 ( 3512 PWs) bands (ev): -20.3469 -20.3469 -19.9438 -19.9438 -19.6862 -19.6862 -19.6634 -19.6634 -19.5507 -19.5507 -19.2578 -19.2578 -4.7226 -4.7226 -3.8445 -3.8445 -3.0860 -3.0860 -2.8894 -2.8894 -2.6332 -2.6332 -2.1230 -2.1230 -1.7091 -1.7091 -1.3329 -1.3329 -0.8392 -0.8392 -0.7930 -0.7930 -0.5959 -0.5959 -0.2701 -0.2701 -0.0439 -0.0439 0.0790 0.0790 0.1398 0.1398 0.2511 0.2511 0.3385 0.3385 0.8239 0.8239 11.9494 11.9494 13.5855 13.5855 13.8594 13.8594 14.7890 14.7890 15.2481 15.2481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3902-0.5573 ( 3516 PWs) bands (ev): -20.2078 -20.2078 -20.1669 -20.1669 -19.7238 -19.7238 -19.5901 -19.5901 -19.4267 -19.4267 -19.3335 -19.3335 -4.4304 -4.4304 -4.3627 -4.3627 -3.0539 -3.0539 -2.7492 -2.7492 -2.3388 -2.3388 -2.1150 -2.1150 -1.8077 -1.8077 -1.6596 -1.6596 -1.0438 -1.0438 -0.4921 -0.4921 -0.4167 -0.4167 -0.2370 -0.2370 -0.2241 -0.2241 -0.0508 -0.0508 0.2104 0.2104 0.4105 0.4105 0.4709 0.4709 0.6670 0.6670 12.4229 12.4229 12.9691 12.9691 13.4755 13.4755 14.7500 14.7500 15.7114 15.7114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3902-0.3497 ( 3519 PWs) bands (ev): -20.4376 -20.4376 -20.0573 -20.0573 -19.6447 -19.6447 -19.4821 -19.4821 -19.4435 -19.4435 -19.3546 -19.3546 -4.9621 -4.9621 -4.2093 -4.2093 -3.1101 -3.1101 -2.7011 -2.7011 -2.3330 -2.3330 -1.9940 -1.9940 -1.7816 -1.7816 -1.3653 -1.3653 -1.2553 -1.2553 -0.9432 -0.9432 -0.4840 -0.4840 -0.3653 -0.3653 0.1601 0.1601 0.1849 0.1849 0.4583 0.4583 0.4885 0.4885 0.5642 0.5642 0.6887 0.6887 11.2838 11.2838 13.0806 13.0806 14.2579 14.2579 14.6512 14.6512 16.1664 16.1664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5853 0.2131 ( 3516 PWs) bands (ev): -20.2852 -20.2852 -20.2851 -20.2851 -19.4815 -19.4815 -19.4814 -19.4814 -19.4431 -19.4431 -19.4431 -19.4431 -4.6739 -4.6739 -4.6739 -4.6739 -2.6840 -2.6840 -2.6840 -2.6840 -2.3459 -2.3459 -2.3459 -2.3459 -1.3963 -1.3963 -1.3962 -1.3962 -0.9629 -0.9629 -0.9628 -0.9628 -0.8997 -0.8997 -0.8997 -0.8997 0.3848 0.3848 0.3848 0.3848 0.4892 0.4892 0.4892 0.4892 0.6088 0.6088 0.6088 0.6088 11.9479 11.9479 11.9479 11.9479 14.7388 14.7388 14.7388 14.7388 16.6648 16.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5853 0.4207 ( 3517 PWs) bands (ev): -20.3510 -20.3510 -20.1412 -20.1412 -19.5811 -19.5811 -19.5575 -19.5575 -19.4557 -19.4557 -19.3427 -19.3427 -4.7649 -4.7649 -4.3598 -4.3598 -2.8774 -2.8774 -2.7177 -2.7177 -2.4431 -2.4431 -2.0942 -2.0942 -1.7696 -1.7696 -1.3567 -1.3567 -0.9771 -0.9771 -0.9027 -0.9027 -0.8516 -0.8516 -0.4151 -0.4151 0.1876 0.1876 0.2742 0.2742 0.3614 0.3614 0.4528 0.4528 0.5203 0.5203 0.6756 0.6756 11.7048 11.7048 12.6701 12.6701 14.4477 14.4477 14.7639 14.7639 15.7898 15.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5853 0.6283 ( 3512 PWs) bands (ev): -20.3469 -20.3469 -19.9438 -19.9438 -19.6862 -19.6862 -19.6634 -19.6634 -19.5507 -19.5507 -19.2578 -19.2578 -4.7226 -4.7226 -3.8445 -3.8445 -3.0860 -3.0860 -2.8894 -2.8894 -2.6332 -2.6332 -2.1230 -2.1230 -1.7091 -1.7091 -1.3329 -1.3329 -0.8392 -0.8392 -0.7930 -0.7930 -0.5959 -0.5959 -0.2701 -0.2701 -0.0439 -0.0439 0.0790 0.0790 0.1398 0.1398 0.2511 0.2511 0.3385 0.3385 0.8239 0.8239 11.9494 11.9494 13.5855 13.5855 13.8594 13.8594 14.7890 14.7890 15.2481 15.2481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5853-0.4098 ( 3502 PWs) bands (ev): -20.3287 -20.3287 -19.7651 -19.7651 -19.7510 -19.7510 -19.6946 -19.6946 -19.6926 -19.6926 -19.2264 -19.2264 -4.6853 -4.6853 -3.3063 -3.3063 -3.2440 -3.2440 -3.1652 -3.1652 -2.7581 -2.7581 -2.2436 -2.2436 -1.4791 -1.4791 -1.2972 -1.2972 -0.7784 -0.7784 -0.5945 -0.5945 -0.5212 -0.5212 -0.4475 -0.4475 -0.1340 -0.1340 -0.1237 -0.1237 -0.0619 -0.0619 0.2883 0.2883 0.3185 0.3185 0.8886 0.8886 12.3328 12.3328 13.1155 13.1155 14.7461 14.7461 14.8963 14.8963 15.0698 15.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1014-0.0710 ( 3539 PWs) bands (ev): -20.7869 -20.7869 -19.7296 -19.7296 -19.6243 -19.6243 -19.6144 -19.6144 -19.2893 -19.2893 -19.2886 -19.2886 -5.7490 -5.7490 -3.7385 -3.7385 -3.4712 -3.4712 -3.3559 -3.3559 -2.0238 -2.0238 -1.9924 -1.9924 -1.9002 -1.9002 -1.5287 -1.5287 -1.5213 -1.5213 -0.1969 -0.1969 -0.0276 -0.0276 0.0442 0.0442 0.2255 0.2255 0.2975 0.2975 0.3442 0.3442 0.6086 0.6086 0.8715 0.8715 0.9007 0.9007 9.4515 9.4515 14.1762 14.1762 14.3076 14.3076 14.7729 14.7729 15.4205 15.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1014 0.1366 ( 3524 PWs) bands (ev): -20.7645 -20.7645 -19.6742 -19.6742 -19.6561 -19.6561 -19.6504 -19.6504 -19.3458 -19.3458 -19.2518 -19.2518 -5.6873 -5.6873 -3.5716 -3.5716 -3.5291 -3.5291 -3.4095 -3.4095 -2.1297 -2.1297 -1.8851 -1.8851 -1.8051 -1.8051 -1.6907 -1.6907 -1.4224 -1.4224 -0.1769 -0.1769 -0.0792 -0.0792 0.0693 0.0693 0.1012 0.1012 0.2796 0.2796 0.3147 0.3147 0.5840 0.5840 0.8143 0.8143 0.9037 0.9037 9.5856 9.5856 14.1918 14.1918 14.3383 14.3383 15.1643 15.1643 15.2817 15.2817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1014 0.3442 ( 3516 PWs) bands (ev): -20.6078 -20.6078 -19.8557 -19.8557 -19.6435 -19.6435 -19.5659 -19.5659 -19.4454 -19.4454 -19.2727 -19.2727 -5.3195 -5.3195 -3.8532 -3.8532 -3.2553 -3.2553 -3.1247 -3.1247 -2.0828 -2.0828 -2.0427 -2.0427 -1.7289 -1.7289 -1.4675 -1.4675 -1.3926 -1.3926 -0.6777 -0.6777 -0.3735 -0.3735 -0.0862 -0.0862 0.1515 0.1515 0.2157 0.2157 0.3048 0.3048 0.5143 0.5143 0.6398 0.6398 0.8299 0.8299 10.4421 10.4421 13.9503 13.9503 14.4128 14.4128 14.6881 14.6881 15.3514 15.3514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1014-0.6939 ( 3517 PWs) bands (ev): -20.3510 -20.3510 -20.1412 -20.1412 -19.5812 -19.5812 -19.5574 -19.5574 -19.4557 -19.4557 -19.3428 -19.3428 -4.7649 -4.7649 -4.3598 -4.3598 -2.8774 -2.8774 -2.7177 -2.7177 -2.4430 -2.4430 -2.0942 -2.0942 -1.7696 -1.7696 -1.3567 -1.3567 -0.9771 -0.9771 -0.9027 -0.9027 -0.8516 -0.8516 -0.4151 -0.4151 0.1877 0.1877 0.2742 0.2742 0.3614 0.3614 0.4527 0.4527 0.5203 0.5203 0.6756 0.6756 11.7048 11.7048 12.6701 12.6701 14.4477 14.4477 14.7639 14.7639 15.7898 15.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1014-0.4863 ( 3519 PWs) bands (ev): -20.4376 -20.4376 -20.0573 -20.0573 -19.6446 -19.6446 -19.4821 -19.4821 -19.4436 -19.4436 -19.3545 -19.3545 -4.9621 -4.9621 -4.2094 -4.2094 -3.1100 -3.1100 -2.7011 -2.7011 -2.3331 -2.3331 -1.9940 -1.9940 -1.7816 -1.7816 -1.3652 -1.3652 -1.2553 -1.2553 -0.9432 -0.9432 -0.4840 -0.4840 -0.3653 -0.3653 0.1601 0.1601 0.1849 0.1849 0.4583 0.4583 0.4885 0.4885 0.5642 0.5642 0.6887 0.6887 11.2838 11.2838 13.0806 13.0806 14.2579 14.2579 14.6512 14.6512 16.1664 16.1664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1014-0.2786 ( 3529 PWs) bands (ev): -20.6700 -20.6700 -19.8215 -19.8215 -19.6687 -19.6687 -19.5446 -19.5446 -19.3734 -19.3734 -19.2934 -19.2934 -5.4806 -5.4806 -3.8445 -3.8445 -3.4139 -3.4139 -3.1211 -3.1211 -2.0073 -2.0073 -1.8466 -1.8466 -1.8141 -1.8141 -1.6861 -1.6861 -1.4286 -1.4286 -0.6074 -0.6074 -0.1596 -0.1596 -0.0015 -0.0015 0.1397 0.1397 0.1925 0.1925 0.3610 0.3610 0.5716 0.5716 0.7557 0.7557 0.8461 0.8461 10.1061 10.1061 14.0545 14.0545 14.3654 14.3654 14.4376 14.4376 15.5164 15.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0937-0.1420 ( 3524 PWs) bands (ev): -20.7645 -20.7645 -19.6742 -19.6742 -19.6561 -19.6561 -19.6504 -19.6504 -19.3458 -19.3458 -19.2518 -19.2518 -5.6873 -5.6873 -3.5716 -3.5716 -3.5291 -3.5291 -3.4095 -3.4095 -2.1297 -2.1297 -1.8851 -1.8851 -1.8051 -1.8051 -1.6907 -1.6907 -1.4224 -1.4224 -0.1769 -0.1769 -0.0792 -0.0792 0.0693 0.0693 0.1012 0.1012 0.2796 0.2796 0.3147 0.3147 0.5840 0.5840 0.8143 0.8143 0.9037 0.9037 9.5856 9.5856 14.1918 14.1918 14.3383 14.3383 15.1643 15.1643 15.2817 15.2817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0937 0.0656 ( 3536 PWs) bands (ev): -20.7885 -20.7885 -19.7420 -19.7420 -19.6137 -19.6137 -19.6123 -19.6123 -19.2885 -19.2885 -19.2884 -19.2884 -5.7307 -5.7307 -3.5847 -3.5847 -3.4831 -3.4831 -3.4747 -3.4747 -2.0636 -2.0636 -1.9647 -1.9647 -1.9368 -1.9368 -1.5182 -1.5182 -1.5081 -1.5081 -0.0819 -0.0819 0.0210 0.0210 0.0255 0.0255 0.0536 0.0536 0.3381 0.3381 0.3669 0.3669 0.5520 0.5520 0.8462 0.8462 0.8695 0.8695 9.4339 9.4339 14.0175 14.0175 14.3987 14.3987 15.0637 15.0637 15.5907 15.5907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0937 0.2732 ( 3519 PWs) bands (ev): -20.6729 -20.6729 -19.8288 -19.8288 -19.6675 -19.6675 -19.5380 -19.5380 -19.3738 -19.3738 -19.2909 -19.2909 -5.4498 -5.4498 -3.7898 -3.7898 -3.3790 -3.3790 -3.1620 -3.1620 -1.9922 -1.9922 -1.8761 -1.8761 -1.8210 -1.8210 -1.7571 -1.7571 -1.3983 -1.3983 -0.5351 -0.5351 -0.1223 -0.1223 -0.0125 -0.0125 0.0697 0.0697 0.1713 0.1713 0.3433 0.3433 0.5605 0.5605 0.7468 0.7468 0.7683 0.7683 10.0754 10.0754 14.0580 14.0580 14.4949 14.4949 14.5245 14.5245 15.5620 15.5620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0937-0.7649 ( 3513 PWs) bands (ev): -20.4407 -20.4407 -20.0576 -20.0576 -19.6465 -19.6465 -19.4812 -19.4812 -19.4444 -19.4444 -19.3494 -19.3494 -4.9314 -4.9314 -4.2164 -4.2164 -3.0591 -3.0591 -2.6799 -2.6799 -2.3422 -2.3422 -2.0368 -2.0368 -1.7681 -1.7681 -1.4355 -1.4355 -1.1728 -1.1728 -0.9748 -0.9748 -0.4792 -0.4792 -0.3988 -0.3988 0.1695 0.1695 0.2254 0.2254 0.3741 0.3741 0.4782 0.4782 0.5983 0.5983 0.6270 0.6270 11.2488 11.2488 13.1762 13.1762 14.3384 14.3384 14.7285 14.7285 15.7831 15.7831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0937-0.5573 ( 3511 PWs) bands (ev): -20.3495 -20.3495 -20.1432 -20.1432 -19.5828 -19.5828 -19.5543 -19.5543 -19.4581 -19.4581 -19.3412 -19.3412 -4.7816 -4.7816 -4.3383 -4.3383 -2.8911 -2.8911 -2.6511 -2.6511 -2.5757 -2.5757 -1.9965 -1.9965 -1.7665 -1.7665 -1.3238 -1.3238 -1.0678 -1.0678 -0.8634 -0.8634 -0.8507 -0.8507 -0.4293 -0.4293 0.2515 0.2515 0.3205 0.3205 0.3415 0.3415 0.4046 0.4046 0.4331 0.4331 0.7237 0.7237 11.7504 11.7504 12.6352 12.6352 14.3642 14.3642 14.8603 14.8603 15.6704 15.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0937-0.3497 ( 3524 PWs) bands (ev): -20.6066 -20.6066 -19.8555 -19.8555 -19.6398 -19.6398 -19.5698 -19.5698 -19.4459 -19.4459 -19.2734 -19.2734 -5.3326 -5.3326 -3.8453 -3.8453 -3.3119 -3.3119 -3.0983 -3.0983 -2.1396 -2.1396 -1.9937 -1.9937 -1.6302 -1.6302 -1.5585 -1.5585 -1.3514 -1.3514 -0.6798 -0.6798 -0.4469 -0.4469 -0.0245 -0.0245 0.1922 0.1922 0.2211 0.2211 0.2970 0.2970 0.4870 0.4870 0.6325 0.6325 0.8634 0.8634 10.4601 10.4601 13.9779 13.9779 14.1389 14.1389 14.7925 14.7925 15.6455 15.6455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2888-0.2131 ( 3516 PWs) bands (ev): -20.6078 -20.6078 -19.8557 -19.8557 -19.6435 -19.6435 -19.5659 -19.5659 -19.4454 -19.4454 -19.2727 -19.2727 -5.3195 -5.3195 -3.8532 -3.8532 -3.2553 -3.2553 -3.1247 -3.1247 -2.0828 -2.0828 -2.0427 -2.0427 -1.7289 -1.7289 -1.4675 -1.4675 -1.3926 -1.3926 -0.6777 -0.6777 -0.3735 -0.3735 -0.0862 -0.0862 0.1515 0.1515 0.2157 0.2157 0.3048 0.3048 0.5143 0.5143 0.6398 0.6398 0.8299 0.8299 10.4421 10.4421 13.9503 13.9503 14.4128 14.4128 14.6881 14.6881 15.3514 15.3514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2888-0.0054 ( 3519 PWs) bands (ev): -20.6729 -20.6729 -19.8288 -19.8288 -19.6675 -19.6675 -19.5380 -19.5380 -19.3738 -19.3738 -19.2909 -19.2909 -5.4498 -5.4498 -3.7898 -3.7898 -3.3790 -3.3790 -3.1620 -3.1620 -1.9922 -1.9922 -1.8761 -1.8761 -1.8210 -1.8210 -1.7571 -1.7571 -1.3983 -1.3983 -0.5351 -0.5351 -0.1223 -0.1223 -0.0125 -0.0125 0.0697 0.0697 0.1713 0.1713 0.3433 0.3433 0.5605 0.5605 0.7468 0.7468 0.7683 0.7683 10.0754 10.0754 14.0580 14.0580 14.4949 14.4949 14.5245 14.5245 15.5620 15.5620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2888 0.2022 ( 3529 PWs) bands (ev): -20.6106 -20.6106 -19.8659 -19.8659 -19.6369 -19.6369 -19.5615 -19.5615 -19.4448 -19.4448 -19.2717 -19.2717 -5.2890 -5.2890 -3.7379 -3.7379 -3.3263 -3.3263 -3.1324 -3.1324 -2.1417 -2.1417 -2.0069 -2.0069 -1.7413 -1.7413 -1.5327 -1.5327 -1.3306 -1.3306 -0.6214 -0.6214 -0.3257 -0.3257 -0.0591 -0.0591 0.0318 0.0318 0.1385 0.1385 0.3344 0.3344 0.4875 0.4875 0.6306 0.6306 0.7841 0.7841 10.4135 10.4135 13.7580 13.7580 14.5299 14.5299 15.0437 15.0437 15.5306 15.5306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2888-0.8359 ( 3517 PWs) bands (ev): -20.4351 -20.4351 -19.9681 -19.9681 -19.6948 -19.6948 -19.5637 -19.5637 -19.4764 -19.4764 -19.2916 -19.2916 -4.8878 -4.8878 -3.9399 -3.9399 -3.2016 -3.2016 -2.7558 -2.7558 -2.4581 -2.4581 -1.9970 -1.9970 -1.8344 -1.8344 -1.3386 -1.3386 -1.1111 -1.1111 -0.9141 -0.9141 -0.4123 -0.4123 -0.2010 -0.2010 -0.0611 -0.0611 0.1295 0.1295 0.2405 0.2405 0.3915 0.3915 0.4799 0.4799 0.7224 0.7224 11.3383 11.3383 13.7980 13.7980 14.0591 14.0591 14.4627 14.4627 15.9152 15.9152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2888-0.6283 ( 3510 PWs) bands (ev): -20.1912 -20.1912 -20.1889 -20.1889 -19.6699 -19.6699 -19.6602 -19.6602 -19.3812 -19.3812 -19.3573 -19.3573 -4.4055 -4.4055 -4.3713 -4.3713 -2.9357 -2.9357 -2.8892 -2.8892 -2.3282 -2.3282 -2.0904 -2.0904 -1.7605 -1.7605 -1.6998 -1.6998 -0.8303 -0.8303 -0.8096 -0.8096 -0.4041 -0.4041 -0.3956 -0.3956 -0.0117 -0.0117 0.0316 0.0316 0.1887 0.1887 0.2922 0.2922 0.5491 0.5491 0.6142 0.6142 12.5758 12.5758 12.6616 12.6616 14.0117 14.0117 14.2649 14.2649 15.8801 15.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2888-0.4207 ( 3514 PWs) bands (ev): -20.4310 -20.4310 -19.9638 -19.9638 -19.6957 -19.6957 -19.5650 -19.5650 -19.4802 -19.4802 -19.2937 -19.2937 -4.9285 -4.9285 -3.9679 -3.9679 -3.2277 -3.2277 -2.7614 -2.7614 -2.4496 -2.4496 -2.0044 -2.0044 -1.7828 -1.7828 -1.2727 -1.2727 -1.2093 -1.2093 -0.9044 -0.9044 -0.4477 -0.4477 -0.2056 -0.2056 0.0821 0.0821 0.1265 0.1265 0.3355 0.3355 0.3500 0.3500 0.4284 0.4284 0.7813 0.7813 11.3851 11.3851 13.7911 13.7911 13.9250 13.9250 14.3890 14.3890 15.8074 15.8075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6867 0.1420 ( 3517 PWs) bands (ev): -20.3510 -20.3510 -20.1412 -20.1412 -19.5812 -19.5812 -19.5574 -19.5574 -19.4557 -19.4557 -19.3428 -19.3428 -4.7649 -4.7649 -4.3598 -4.3598 -2.8774 -2.8774 -2.7177 -2.7177 -2.4430 -2.4430 -2.0942 -2.0942 -1.7696 -1.7696 -1.3567 -1.3567 -0.9771 -0.9771 -0.9027 -0.9027 -0.8516 -0.8516 -0.4151 -0.4151 0.1877 0.1877 0.2742 0.2742 0.3614 0.3614 0.4527 0.4527 0.5203 0.5203 0.6756 0.6756 11.7048 11.7048 12.6701 12.6701 14.4477 14.4477 14.7639 14.7639 15.7898 15.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6867 0.3497 ( 3513 PWs) bands (ev): -20.4407 -20.4407 -20.0576 -20.0576 -19.6465 -19.6465 -19.4812 -19.4812 -19.4444 -19.4444 -19.3494 -19.3494 -4.9314 -4.9314 -4.2164 -4.2164 -3.0591 -3.0591 -2.6799 -2.6799 -2.3422 -2.3422 -2.0368 -2.0368 -1.7681 -1.7681 -1.4355 -1.4355 -1.1728 -1.1728 -0.9748 -0.9748 -0.4792 -0.4792 -0.3988 -0.3988 0.1695 0.1695 0.2254 0.2254 0.3741 0.3741 0.4782 0.4782 0.5983 0.5983 0.6270 0.6270 11.2488 11.2488 13.1762 13.1762 14.3384 14.3384 14.7285 14.7285 15.7831 15.7831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6867 0.5573 ( 3517 PWs) bands (ev): -20.4351 -20.4351 -19.9681 -19.9681 -19.6948 -19.6948 -19.5637 -19.5637 -19.4764 -19.4764 -19.2916 -19.2916 -4.8878 -4.8878 -3.9399 -3.9399 -3.2016 -3.2016 -2.7558 -2.7558 -2.4581 -2.4581 -1.9970 -1.9970 -1.8344 -1.8344 -1.3386 -1.3386 -1.1111 -1.1111 -0.9141 -0.9141 -0.4123 -0.4123 -0.2010 -0.2010 -0.0611 -0.0611 0.1295 0.1295 0.2405 0.2405 0.3915 0.3915 0.4799 0.4799 0.7224 0.7224 11.3383 11.3383 13.7980 13.7980 14.0591 14.0591 14.4627 14.4627 15.9151 15.9152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6867-0.4808 ( 3523 PWs) bands (ev): -20.3493 -20.3493 -19.9500 -19.9500 -19.6851 -19.6851 -19.6608 -19.6608 -19.5468 -19.5468 -19.2570 -19.2570 -4.7019 -4.7019 -3.7764 -3.7764 -3.1526 -3.1526 -2.8080 -2.8080 -2.7107 -2.7107 -2.1144 -2.1144 -1.6937 -1.6937 -1.2956 -1.2956 -0.9345 -0.9345 -0.7049 -0.7049 -0.5688 -0.5688 -0.2661 -0.2661 -0.2176 -0.2176 0.0746 0.0746 0.1742 0.1742 0.2481 0.2481 0.3280 0.3280 0.8081 0.8081 11.9300 11.9300 13.6536 13.6536 13.7723 13.7723 14.9972 14.9972 15.1802 15.1802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6867-0.2732 ( 3504 PWs) bands (ev): -20.2449 -20.2449 -20.0219 -20.0219 -19.7369 -19.7369 -19.7082 -19.7082 -19.4607 -19.4607 -19.2858 -19.2858 -4.4948 -4.4948 -3.9724 -3.9724 -3.1175 -3.1175 -2.9239 -2.9239 -2.4761 -2.4761 -2.0330 -2.0330 -1.8477 -1.8477 -1.5600 -1.5600 -0.7143 -0.7143 -0.6424 -0.6424 -0.3992 -0.3992 -0.3226 -0.3226 -0.2452 -0.2452 -0.0275 -0.0275 0.1274 0.1274 0.1988 0.1988 0.3490 0.3490 0.7512 0.7512 12.6931 12.6931 13.3125 13.3125 13.6880 13.6880 13.9382 13.9382 15.9794 15.9794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6867-0.0656 ( 3516 PWs) bands (ev): -20.1888 -20.1888 -20.1887 -20.1887 -19.6653 -19.6653 -19.6652 -19.6652 -19.3704 -19.3704 -19.3703 -19.3703 -4.3984 -4.3984 -4.3975 -4.3975 -2.9269 -2.9269 -2.9221 -2.9221 -2.2149 -2.2149 -2.2018 -2.2018 -1.7357 -1.7357 -1.7296 -1.7296 -0.8303 -0.8303 -0.8257 -0.8257 -0.3463 -0.3463 -0.3411 -0.3411 -0.0432 -0.0432 -0.0427 -0.0427 0.2744 0.2744 0.2848 0.2848 0.5868 0.5868 0.5873 0.5873 12.6055 12.6055 12.6067 12.6067 14.1095 14.1095 14.1097 14.1097 16.2560 16.2587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4916 0.0710 ( 3519 PWs) bands (ev): -20.4376 -20.4376 -20.0573 -20.0573 -19.6446 -19.6446 -19.4821 -19.4821 -19.4436 -19.4436 -19.3545 -19.3545 -4.9621 -4.9621 -4.2094 -4.2094 -3.1101 -3.1101 -2.7011 -2.7011 -2.3331 -2.3331 -1.9940 -1.9940 -1.7816 -1.7816 -1.3652 -1.3652 -1.2553 -1.2553 -0.9432 -0.9432 -0.4840 -0.4840 -0.3653 -0.3653 0.1601 0.1601 0.1849 0.1849 0.4583 0.4583 0.4885 0.4885 0.5642 0.5642 0.6887 0.6887 11.2838 11.2838 13.0806 13.0806 14.2579 14.2579 14.6512 14.6512 16.1664 16.1664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4916 0.2786 ( 3511 PWs) bands (ev): -20.3495 -20.3495 -20.1432 -20.1432 -19.5828 -19.5828 -19.5543 -19.5543 -19.4581 -19.4581 -19.3412 -19.3412 -4.7816 -4.7816 -4.3383 -4.3383 -2.8911 -2.8911 -2.6511 -2.6511 -2.5757 -2.5757 -1.9965 -1.9965 -1.7665 -1.7665 -1.3238 -1.3238 -1.0678 -1.0678 -0.8634 -0.8634 -0.8507 -0.8507 -0.4293 -0.4293 0.2515 0.2515 0.3205 0.3205 0.3415 0.3415 0.4046 0.4046 0.4331 0.4331 0.7237 0.7237 11.7504 11.7504 12.6352 12.6352 14.3642 14.3642 14.8603 14.8603 15.6704 15.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4916 0.4863 ( 3510 PWs) bands (ev): -20.1912 -20.1912 -20.1889 -20.1889 -19.6699 -19.6699 -19.6602 -19.6602 -19.3812 -19.3812 -19.3573 -19.3573 -4.4055 -4.4055 -4.3713 -4.3713 -2.9357 -2.9357 -2.8892 -2.8892 -2.3282 -2.3282 -2.0904 -2.0904 -1.7605 -1.7605 -1.6998 -1.6998 -0.8303 -0.8303 -0.8096 -0.8096 -0.4041 -0.4041 -0.3956 -0.3956 -0.0117 -0.0117 0.0316 0.0316 0.1887 0.1887 0.2922 0.2922 0.5491 0.5491 0.6142 0.6142 12.5758 12.5758 12.6616 12.6616 14.0117 14.0117 14.2649 14.2649 15.8801 15.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4916-0.5519 ( 3504 PWs) bands (ev): -20.2449 -20.2449 -20.0219 -20.0219 -19.7369 -19.7369 -19.7082 -19.7082 -19.4607 -19.4607 -19.2858 -19.2858 -4.4948 -4.4948 -3.9724 -3.9724 -3.1175 -3.1175 -2.9239 -2.9239 -2.4761 -2.4761 -2.0330 -2.0330 -1.8477 -1.8477 -1.5600 -1.5600 -0.7143 -0.7143 -0.6424 -0.6424 -0.3992 -0.3992 -0.3226 -0.3226 -0.2452 -0.2452 -0.0275 -0.0275 0.1274 0.1274 0.1988 0.1988 0.3490 0.3490 0.7512 0.7512 12.6931 12.6931 13.3125 13.3125 13.6880 13.6880 13.9382 13.9382 15.9794 15.9794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4916-0.3442 ( 3500 PWs) bands (ev): -20.3460 -20.3460 -19.9461 -19.9461 -19.6863 -19.6863 -19.6629 -19.6629 -19.5498 -19.5498 -19.2576 -19.2576 -4.7336 -4.7336 -3.8140 -3.8140 -3.1405 -3.1405 -2.8131 -2.8131 -2.7014 -2.7014 -2.1216 -2.1216 -1.6508 -1.6508 -1.3018 -1.3018 -0.9114 -0.9114 -0.7461 -0.7461 -0.6977 -0.6977 -0.1851 -0.1851 0.0557 0.0557 0.0761 0.0761 0.1212 0.1212 0.1476 0.1476 0.3246 0.3246 0.8386 0.8386 11.9886 11.9886 13.6654 13.6654 13.7048 13.7048 14.9133 14.9133 15.0570 15.0570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4916-0.1366 ( 3514 PWs) bands (ev): -20.4310 -20.4310 -19.9638 -19.9638 -19.6957 -19.6957 -19.5651 -19.5651 -19.4802 -19.4802 -19.2937 -19.2937 -4.9285 -4.9285 -3.9679 -3.9679 -3.2276 -3.2276 -2.7615 -2.7615 -2.4496 -2.4496 -2.0043 -2.0043 -1.7827 -1.7827 -1.2727 -1.2727 -1.2093 -1.2093 -0.9045 -0.9045 -0.4476 -0.4476 -0.2057 -0.2057 0.0822 0.0822 0.1265 0.1265 0.3355 0.3355 0.3499 0.3499 0.4284 0.4284 0.7814 0.7814 11.3851 11.3851 13.7911 13.7911 13.9250 13.9250 14.3890 14.3890 15.8074 15.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2965-0.0000 ( 3529 PWs) bands (ev): -20.6700 -20.6700 -19.8215 -19.8215 -19.6687 -19.6687 -19.5446 -19.5446 -19.3734 -19.3734 -19.2934 -19.2934 -5.4806 -5.4806 -3.8445 -3.8445 -3.4139 -3.4139 -3.1211 -3.1211 -2.0073 -2.0073 -1.8466 -1.8466 -1.8141 -1.8141 -1.6861 -1.6861 -1.4286 -1.4286 -0.6074 -0.6074 -0.1596 -0.1596 -0.0015 -0.0015 0.1397 0.1397 0.1925 0.1925 0.3610 0.3610 0.5716 0.5716 0.7557 0.7557 0.8461 0.8461 10.1061 10.1061 14.0545 14.0545 14.3654 14.3654 14.4376 14.4376 15.5164 15.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2965 0.2076 ( 3524 PWs) bands (ev): -20.6066 -20.6066 -19.8555 -19.8555 -19.6398 -19.6398 -19.5698 -19.5698 -19.4459 -19.4459 -19.2734 -19.2734 -5.3326 -5.3326 -3.8453 -3.8453 -3.3119 -3.3119 -3.0983 -3.0983 -2.1396 -2.1396 -1.9937 -1.9937 -1.6302 -1.6302 -1.5585 -1.5585 -1.3514 -1.3514 -0.6798 -0.6798 -0.4469 -0.4469 -0.0245 -0.0245 0.1922 0.1922 0.2211 0.2211 0.2970 0.2970 0.4870 0.4870 0.6325 0.6325 0.8634 0.8634 10.4601 10.4601 13.9779 13.9779 14.1389 14.1389 14.7925 14.7925 15.6455 15.6455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2965 0.4153 ( 3514 PWs) bands (ev): -20.4310 -20.4310 -19.9638 -19.9638 -19.6957 -19.6957 -19.5650 -19.5650 -19.4802 -19.4802 -19.2937 -19.2937 -4.9285 -4.9285 -3.9679 -3.9679 -3.2277 -3.2277 -2.7614 -2.7614 -2.4496 -2.4496 -2.0044 -2.0044 -1.7828 -1.7828 -1.2727 -1.2727 -1.2093 -1.2093 -0.9044 -0.9044 -0.4477 -0.4477 -0.2056 -0.2056 0.0821 0.0821 0.1265 0.1265 0.3355 0.3355 0.3500 0.3500 0.4284 0.4284 0.7813 0.7813 11.3851 11.3851 13.7911 13.7911 13.9250 13.9250 14.3890 14.3890 15.8074 15.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2965-0.6229 ( 3516 PWs) bands (ev): -20.1888 -20.1888 -20.1887 -20.1887 -19.6653 -19.6653 -19.6652 -19.6652 -19.3704 -19.3704 -19.3703 -19.3703 -4.3984 -4.3984 -4.3975 -4.3975 -2.9269 -2.9269 -2.9221 -2.9221 -2.2149 -2.2149 -2.2018 -2.2018 -1.7357 -1.7357 -1.7296 -1.7296 -0.8303 -0.8303 -0.8257 -0.8257 -0.3463 -0.3463 -0.3411 -0.3411 -0.0432 -0.0432 -0.0427 -0.0427 0.2744 0.2744 0.2848 0.2848 0.5868 0.5868 0.5873 0.5873 12.6055 12.6055 12.6067 12.6067 14.1095 14.1095 14.1097 14.1097 16.2559 16.2604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2965-0.4153 ( 3514 PWs) bands (ev): -20.4310 -20.4310 -19.9638 -19.9638 -19.6956 -19.6956 -19.5651 -19.5651 -19.4802 -19.4802 -19.2937 -19.2937 -4.9285 -4.9285 -3.9679 -3.9679 -3.2276 -3.2276 -2.7615 -2.7615 -2.4496 -2.4496 -2.0043 -2.0043 -1.7827 -1.7827 -1.2727 -1.2727 -1.2093 -1.2093 -0.9045 -0.9045 -0.4476 -0.4476 -0.2057 -0.2057 0.0822 0.0822 0.1265 0.1265 0.3355 0.3355 0.3499 0.3499 0.4284 0.4284 0.7814 0.7814 11.3851 11.3851 13.7911 13.7911 13.9250 13.9250 14.3890 14.3890 15.8074 15.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2965-0.2076 ( 3524 PWs) bands (ev): -20.6066 -20.6066 -19.8555 -19.8555 -19.6397 -19.6397 -19.5699 -19.5699 -19.4460 -19.4460 -19.2733 -19.2733 -5.3326 -5.3326 -3.8453 -3.8453 -3.3119 -3.3119 -3.0983 -3.0983 -2.1396 -2.1396 -1.9937 -1.9937 -1.6302 -1.6302 -1.5585 -1.5585 -1.3514 -1.3514 -0.6798 -0.6798 -0.4469 -0.4469 -0.0244 -0.0244 0.1922 0.1922 0.2211 0.2211 0.2970 0.2970 0.4870 0.4870 0.6325 0.6325 0.8634 0.8634 10.4601 10.4601 13.9779 13.9779 14.1389 14.1389 14.7925 14.7925 15.6455 15.6455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2029-0.1420 ( 3527 PWs) bands (ev): -20.5805 -20.5805 -19.9720 -19.9720 -19.5585 -19.5585 -19.5539 -19.5539 -19.3639 -19.3639 -19.3621 -19.3621 -5.2802 -5.2802 -4.1162 -4.1162 -3.0786 -3.0786 -3.0444 -3.0444 -2.0187 -2.0187 -1.9341 -1.9341 -1.8084 -1.8084 -1.4854 -1.4854 -1.4355 -1.4355 -0.7160 -0.7160 -0.4561 -0.4561 -0.4007 -0.4007 0.3012 0.3012 0.3603 0.3603 0.3723 0.3723 0.5496 0.5496 0.7096 0.7096 0.7617 0.7617 10.5525 10.5525 13.3689 13.3689 14.3839 14.3839 14.7855 14.7855 15.9953 15.9954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2029 0.0656 ( 3516 PWs) bands (ev): -20.6078 -20.6078 -19.8557 -19.8557 -19.6435 -19.6435 -19.5659 -19.5659 -19.4454 -19.4454 -19.2727 -19.2727 -5.3195 -5.3195 -3.8532 -3.8532 -3.2553 -3.2553 -3.1247 -3.1247 -2.0828 -2.0828 -2.0427 -2.0427 -1.7289 -1.7289 -1.4675 -1.4675 -1.3926 -1.3926 -0.6777 -0.6777 -0.3734 -0.3734 -0.0862 -0.0862 0.1515 0.1515 0.2157 0.2157 0.3048 0.3048 0.5143 0.5143 0.6398 0.6398 0.8299 0.8299 10.4421 10.4421 13.9503 13.9503 14.4128 14.4128 14.6881 14.6881 15.3514 15.3514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2029 0.2732 ( 3515 PWs) bands (ev): -20.5191 -20.5191 -19.7346 -19.7346 -19.6825 -19.6825 -19.6792 -19.6792 -19.5701 -19.5701 -19.2346 -19.2346 -5.1024 -5.1024 -3.4332 -3.4332 -3.3326 -3.3326 -3.2614 -3.2614 -2.3597 -2.3597 -2.1931 -2.1931 -1.4607 -1.4607 -1.2992 -1.2992 -1.2190 -1.2190 -0.8222 -0.8222 -0.3451 -0.3451 -0.2025 -0.2025 -0.1497 -0.1497 0.2348 0.2348 0.2899 0.2899 0.3528 0.3528 0.4035 0.4035 0.8833 0.8833 10.9731 10.9731 14.0310 14.0310 14.6174 14.6174 15.1030 15.1030 15.1497 15.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2029-0.7649 ( 3512 PWs) bands (ev): -20.3470 -20.3470 -19.9438 -19.9438 -19.6861 -19.6861 -19.6635 -19.6635 -19.5507 -19.5507 -19.2579 -19.2579 -4.7227 -4.7227 -3.8444 -3.8444 -3.0860 -3.0860 -2.8894 -2.8894 -2.6331 -2.6331 -2.1230 -2.1230 -1.7092 -1.7092 -1.3329 -1.3329 -0.8392 -0.8392 -0.7930 -0.7930 -0.5959 -0.5959 -0.2701 -0.2701 -0.0439 -0.0439 0.0790 0.0790 0.1398 0.1398 0.2511 0.2511 0.3384 0.3384 0.8239 0.8239 11.9494 11.9494 13.5855 13.5855 13.8594 13.8594 14.7890 14.7890 15.2481 15.2481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2029-0.5573 ( 3516 PWs) bands (ev): -20.2078 -20.2078 -20.1669 -20.1669 -19.7237 -19.7237 -19.5901 -19.5901 -19.4267 -19.4267 -19.3335 -19.3335 -4.4303 -4.4303 -4.3627 -4.3627 -3.0538 -3.0538 -2.7493 -2.7493 -2.3388 -2.3388 -2.1150 -2.1150 -1.8077 -1.8077 -1.6596 -1.6596 -1.0438 -1.0438 -0.4921 -0.4921 -0.4168 -0.4168 -0.2370 -0.2370 -0.2241 -0.2241 -0.0508 -0.0508 0.2104 0.2104 0.4105 0.4105 0.4709 0.4709 0.6670 0.6670 12.4229 12.4229 12.9691 12.9691 13.4755 13.4755 14.7500 14.7500 15.7114 15.7114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2029-0.3497 ( 3519 PWs) bands (ev): -20.4376 -20.4376 -20.0573 -20.0573 -19.6446 -19.6446 -19.4821 -19.4821 -19.4436 -19.4436 -19.3545 -19.3545 -4.9621 -4.9621 -4.2094 -4.2094 -3.1100 -3.1100 -2.7011 -2.7011 -2.3331 -2.3331 -1.9940 -1.9940 -1.7816 -1.7816 -1.3652 -1.3652 -1.2553 -1.2553 -0.9432 -0.9432 -0.4840 -0.4840 -0.3653 -0.3653 0.1601 0.1601 0.1849 0.1849 0.4583 0.4583 0.4885 0.4885 0.5641 0.5641 0.6887 0.6887 11.2838 11.2838 13.0806 13.0806 14.2579 14.2579 14.6512 14.6512 16.1664 16.1664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0077-0.2131 ( 3516 PWs) bands (ev): -20.6078 -20.6078 -19.8557 -19.8557 -19.6435 -19.6435 -19.5659 -19.5659 -19.4454 -19.4454 -19.2727 -19.2727 -5.3195 -5.3195 -3.8532 -3.8532 -3.2553 -3.2553 -3.1247 -3.1247 -2.0828 -2.0828 -2.0427 -2.0427 -1.7289 -1.7289 -1.4675 -1.4675 -1.3926 -1.3926 -0.6777 -0.6777 -0.3734 -0.3734 -0.0862 -0.0862 0.1515 0.1515 0.2157 0.2157 0.3048 0.3048 0.5143 0.5143 0.6398 0.6398 0.8299 0.8299 10.4421 10.4421 13.9503 13.9503 14.4128 14.4128 14.6881 14.6881 15.3514 15.3514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0077-0.0054 ( 3519 PWs) bands (ev): -20.6729 -20.6729 -19.8288 -19.8288 -19.6676 -19.6676 -19.5379 -19.5379 -19.3738 -19.3738 -19.2909 -19.2909 -5.4498 -5.4498 -3.7898 -3.7898 -3.3791 -3.3791 -3.1620 -3.1620 -1.9922 -1.9922 -1.8760 -1.8760 -1.8210 -1.8210 -1.7571 -1.7571 -1.3983 -1.3983 -0.5351 -0.5351 -0.1223 -0.1223 -0.0126 -0.0126 0.0697 0.0697 0.1713 0.1713 0.3433 0.3433 0.5606 0.5606 0.7467 0.7467 0.7683 0.7683 10.0754 10.0754 14.0580 14.0580 14.4949 14.4949 14.5245 14.5245 15.5620 15.5620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0077 0.2022 ( 3529 PWs) bands (ev): -20.6106 -20.6106 -19.8659 -19.8659 -19.6369 -19.6369 -19.5614 -19.5614 -19.4447 -19.4447 -19.2718 -19.2718 -5.2890 -5.2890 -3.7379 -3.7379 -3.3264 -3.3264 -3.1323 -3.1323 -2.1417 -2.1417 -2.0069 -2.0069 -1.7413 -1.7413 -1.5327 -1.5327 -1.3306 -1.3306 -0.6214 -0.6214 -0.3257 -0.3257 -0.0591 -0.0591 0.0317 0.0317 0.1385 0.1385 0.3343 0.3343 0.4875 0.4875 0.6306 0.6306 0.7840 0.7840 10.4135 10.4135 13.7580 13.7580 14.5299 14.5299 15.0437 15.0437 15.5306 15.5306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0077-0.8359 ( 3517 PWs) bands (ev): -20.4351 -20.4351 -19.9680 -19.9680 -19.6948 -19.6948 -19.5637 -19.5637 -19.4764 -19.4764 -19.2916 -19.2916 -4.8878 -4.8878 -3.9399 -3.9399 -3.2016 -3.2016 -2.7558 -2.7558 -2.4581 -2.4581 -1.9970 -1.9970 -1.8345 -1.8345 -1.3386 -1.3386 -1.1111 -1.1111 -0.9141 -0.9141 -0.4123 -0.4123 -0.2010 -0.2010 -0.0611 -0.0611 0.1295 0.1295 0.2404 0.2404 0.3915 0.3915 0.4799 0.4799 0.7223 0.7223 11.3383 11.3383 13.7980 13.7980 14.0591 14.0591 14.4627 14.4627 15.9152 15.9152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0077-0.6283 ( 3510 PWs) bands (ev): -20.1913 -20.1913 -20.1889 -20.1889 -19.6699 -19.6699 -19.6602 -19.6602 -19.3812 -19.3812 -19.3573 -19.3573 -4.4055 -4.4055 -4.3713 -4.3713 -2.9357 -2.9357 -2.8892 -2.8892 -2.3282 -2.3282 -2.0904 -2.0904 -1.7605 -1.7605 -1.6998 -1.6998 -0.8302 -0.8302 -0.8096 -0.8096 -0.4042 -0.4042 -0.3956 -0.3956 -0.0117 -0.0117 0.0316 0.0316 0.1887 0.1887 0.2922 0.2922 0.5491 0.5491 0.6142 0.6142 12.5758 12.5758 12.6616 12.6616 14.0117 14.0117 14.2649 14.2649 15.8801 15.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0077-0.4207 ( 3514 PWs) bands (ev): -20.4310 -20.4310 -19.9638 -19.9638 -19.6956 -19.6956 -19.5650 -19.5650 -19.4802 -19.4802 -19.2937 -19.2937 -4.9285 -4.9285 -3.9679 -3.9679 -3.2276 -3.2276 -2.7615 -2.7615 -2.4496 -2.4496 -2.0044 -2.0044 -1.7827 -1.7827 -1.2727 -1.2727 -1.2093 -1.2093 -0.9045 -0.9045 -0.4476 -0.4476 -0.2056 -0.2056 0.0822 0.0822 0.1264 0.1264 0.3355 0.3355 0.3499 0.3499 0.4284 0.4284 0.7813 0.7813 11.3851 11.3851 13.7911 13.7911 13.9250 13.9250 14.3890 14.3890 15.8074 15.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1874-0.2841 ( 3515 PWs) bands (ev): -20.5191 -20.5191 -19.7346 -19.7346 -19.6825 -19.6825 -19.6792 -19.6792 -19.5701 -19.5701 -19.2346 -19.2346 -5.1024 -5.1024 -3.4332 -3.4332 -3.3326 -3.3326 -3.2614 -3.2614 -2.3597 -2.3597 -2.1931 -2.1931 -1.4607 -1.4607 -1.2992 -1.2992 -1.2190 -1.2190 -0.8222 -0.8222 -0.3451 -0.3451 -0.2025 -0.2025 -0.1497 -0.1497 0.2348 0.2348 0.2899 0.2899 0.3528 0.3528 0.4035 0.4035 0.8833 0.8833 10.9731 10.9731 14.0310 14.0310 14.6174 14.6174 15.1030 15.1030 15.1497 15.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1874-0.0764 ( 3529 PWs) bands (ev): -20.6106 -20.6106 -19.8659 -19.8659 -19.6369 -19.6369 -19.5614 -19.5614 -19.4447 -19.4447 -19.2718 -19.2718 -5.2890 -5.2890 -3.7379 -3.7379 -3.3264 -3.3264 -3.1323 -3.1323 -2.1417 -2.1417 -2.0069 -2.0069 -1.7413 -1.7413 -1.5327 -1.5327 -1.3306 -1.3306 -0.6214 -0.6214 -0.3257 -0.3257 -0.0591 -0.0591 0.0317 0.0317 0.1385 0.1385 0.3343 0.3343 0.4875 0.4875 0.6306 0.6306 0.7840 0.7840 10.4135 10.4135 13.7580 13.7580 14.5299 14.5299 15.0437 15.0437 15.5306 15.5306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1874 0.1312 ( 3507 PWs) bands (ev): -20.5862 -20.5862 -19.9842 -19.9842 -19.5494 -19.5494 -19.5482 -19.5482 -19.3618 -19.3618 -19.3614 -19.3614 -5.2167 -5.2167 -3.9728 -3.9728 -3.1017 -3.1017 -3.0912 -3.0912 -2.0553 -2.0553 -2.0310 -2.0310 -1.8232 -1.8232 -1.4262 -1.4262 -1.4194 -1.4194 -0.6622 -0.6622 -0.3801 -0.3801 -0.3763 -0.3763 0.0778 0.0778 0.3853 0.3853 0.4136 0.4136 0.4458 0.4458 0.6564 0.6564 0.6817 0.6817 10.4895 10.4895 13.1139 13.1139 14.9033 14.9033 15.2330 15.2330 16.2449 16.2451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1874-0.9069 ( 3520 PWs) bands (ev): -20.4446 -20.4446 -20.0665 -20.0665 -19.6397 -19.6397 -19.4792 -19.4792 -19.4389 -19.4389 -19.3511 -19.3511 -4.8870 -4.8870 -4.1165 -4.1165 -3.1161 -3.1161 -2.6743 -2.6743 -2.3746 -2.3746 -2.0892 -2.0892 -1.7429 -1.7429 -1.4241 -1.4241 -1.1676 -1.1676 -0.9484 -0.9484 -0.4392 -0.4392 -0.3291 -0.3291 0.0086 0.0086 0.1329 0.1329 0.4056 0.4056 0.4735 0.4735 0.5643 0.5643 0.5854 0.5854 11.2066 11.2066 12.9570 12.9570 14.6585 14.6585 14.9758 14.9758 16.1691 16.1691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1874-0.6993 ( 3535 PWs) bands (ev): -20.2137 -20.2137 -20.1694 -20.1694 -19.7226 -19.7226 -19.5901 -19.5901 -19.4217 -19.4217 -19.3313 -19.3313 -4.3715 -4.3715 -4.3492 -4.3492 -3.0231 -3.0231 -2.7644 -2.7644 -2.3950 -2.3950 -2.0757 -2.0757 -1.7904 -1.7904 -1.6136 -1.6136 -1.1057 -1.1057 -0.4594 -0.4594 -0.4160 -0.4160 -0.3263 -0.3263 -0.1540 -0.1540 -0.1308 -0.1308 0.2043 0.2043 0.3557 0.3557 0.4200 0.4200 0.6771 0.6771 12.3669 12.3669 13.0152 13.0152 13.5392 13.5392 14.9592 14.9592 15.5415 15.5415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1874-0.4917 ( 3500 PWs) bands (ev): -20.3460 -20.3460 -19.9460 -19.9460 -19.6862 -19.6862 -19.6630 -19.6630 -19.5498 -19.5498 -19.2577 -19.2577 -4.7336 -4.7336 -3.8140 -3.8140 -3.1405 -3.1405 -2.8131 -2.8131 -2.7013 -2.7013 -2.1217 -2.1217 -1.6508 -1.6508 -1.3018 -1.3018 -0.9114 -0.9114 -0.7460 -0.7460 -0.6977 -0.6977 -0.1850 -0.1850 0.0557 0.0557 0.0761 0.0761 0.1212 0.1212 0.1475 0.1475 0.3246 0.3246 0.8385 0.8385 11.9886 11.9886 13.6654 13.6654 13.7048 13.7048 14.9133 14.9133 15.0570 15.0570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7882 0.0710 ( 3512 PWs) bands (ev): -20.3470 -20.3470 -19.9438 -19.9438 -19.6861 -19.6861 -19.6635 -19.6635 -19.5507 -19.5507 -19.2579 -19.2579 -4.7227 -4.7227 -3.8444 -3.8444 -3.0860 -3.0860 -2.8894 -2.8894 -2.6331 -2.6331 -2.1230 -2.1230 -1.7092 -1.7092 -1.3329 -1.3329 -0.8392 -0.8392 -0.7930 -0.7930 -0.5959 -0.5959 -0.2701 -0.2701 -0.0439 -0.0439 0.0790 0.0790 0.1398 0.1398 0.2511 0.2511 0.3384 0.3384 0.8239 0.8239 11.9494 11.9494 13.5855 13.5855 13.8594 13.8594 14.7890 14.7890 15.2481 15.2481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7882 0.2786 ( 3517 PWs) bands (ev): -20.4351 -20.4351 -19.9680 -19.9680 -19.6948 -19.6948 -19.5637 -19.5637 -19.4764 -19.4764 -19.2916 -19.2916 -4.8878 -4.8878 -3.9399 -3.9399 -3.2016 -3.2016 -2.7558 -2.7558 -2.4581 -2.4581 -1.9970 -1.9970 -1.8345 -1.8345 -1.3386 -1.3386 -1.1111 -1.1111 -0.9141 -0.9141 -0.4123 -0.4123 -0.2010 -0.2010 -0.0611 -0.0611 0.1295 0.1295 0.2404 0.2404 0.3915 0.3915 0.4799 0.4799 0.7223 0.7223 11.3383 11.3383 13.7980 13.7980 14.0591 14.0591 14.4627 14.4627 15.9151 15.9152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7882 0.4863 ( 3520 PWs) bands (ev): -20.4446 -20.4446 -20.0665 -20.0665 -19.6397 -19.6397 -19.4792 -19.4792 -19.4389 -19.4389 -19.3511 -19.3511 -4.8870 -4.8870 -4.1165 -4.1165 -3.1161 -3.1161 -2.6743 -2.6743 -2.3746 -2.3746 -2.0892 -2.0892 -1.7429 -1.7429 -1.4241 -1.4241 -1.1676 -1.1676 -0.9484 -0.9484 -0.4392 -0.4392 -0.3291 -0.3291 0.0086 0.0086 0.1329 0.1329 0.4056 0.4056 0.4735 0.4735 0.5643 0.5643 0.5854 0.5854 11.2066 11.2066 12.9570 12.9570 14.6585 14.6585 14.9758 14.9758 16.1691 16.1691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7882-0.5519 ( 3527 PWs) bands (ev): -20.3577 -20.3577 -20.1512 -20.1512 -19.5753 -19.5753 -19.5538 -19.5538 -19.4506 -19.4506 -19.3411 -19.3411 -4.6934 -4.6934 -4.2501 -4.2501 -2.9117 -2.9117 -2.6186 -2.6186 -2.5995 -2.5995 -2.1308 -2.1308 -1.7429 -1.7429 -1.2924 -1.2924 -1.0468 -1.0468 -0.8421 -0.8421 -0.8322 -0.8322 -0.3871 -0.3871 0.0864 0.0864 0.1056 0.1056 0.4017 0.4017 0.4149 0.4149 0.4808 0.4808 0.6226 0.6226 11.6359 11.6359 12.5304 12.5304 14.7742 14.7742 15.1641 15.1641 15.9495 15.9495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7882-0.3442 ( 3508 PWs) bands (ev): -20.1948 -20.1948 -20.1947 -20.1947 -19.6626 -19.6626 -19.6624 -19.6624 -19.3671 -19.3671 -19.3671 -19.3671 -4.3420 -4.3420 -4.3409 -4.3409 -2.9315 -2.9315 -2.9293 -2.9293 -2.2225 -2.2225 -2.2171 -2.2171 -1.7148 -1.7148 -1.7141 -1.7141 -0.8166 -0.8166 -0.8153 -0.8153 -0.3319 -0.3319 -0.3309 -0.3309 -0.1596 -0.1596 -0.1510 -0.1510 0.2750 0.2750 0.2798 0.2798 0.5561 0.5561 0.5614 0.5614 12.5507 12.5507 12.5510 12.5510 14.2745 14.2745 14.2765 14.2765 16.4087 16.4118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7882-0.1366 ( 3504 PWs) bands (ev): -20.2450 -20.2450 -20.0218 -20.0218 -19.7368 -19.7368 -19.7083 -19.7083 -19.4607 -19.4607 -19.2859 -19.2859 -4.4948 -4.4948 -3.9723 -3.9723 -3.1176 -3.1176 -2.9238 -2.9238 -2.4760 -2.4760 -2.0331 -2.0331 -1.8477 -1.8477 -1.5600 -1.5600 -0.7143 -0.7143 -0.6424 -0.6424 -0.3991 -0.3991 -0.3226 -0.3226 -0.2452 -0.2452 -0.0275 -0.0275 0.1273 0.1273 0.1988 0.1988 0.3490 0.3490 0.7512 0.7512 12.6931 12.6931 13.3125 13.3125 13.6880 13.6880 13.9382 13.9382 15.9794 15.9794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5931 0.0000 ( 3516 PWs) bands (ev): -20.2078 -20.2078 -20.1669 -20.1669 -19.7237 -19.7237 -19.5901 -19.5901 -19.4267 -19.4267 -19.3335 -19.3335 -4.4303 -4.4303 -4.3627 -4.3627 -3.0538 -3.0538 -2.7493 -2.7493 -2.3388 -2.3388 -2.1150 -2.1150 -1.8077 -1.8077 -1.6596 -1.6596 -1.0438 -1.0438 -0.4921 -0.4921 -0.4168 -0.4168 -0.2370 -0.2370 -0.2241 -0.2241 -0.0508 -0.0508 0.2104 0.2104 0.4105 0.4105 0.4709 0.4709 0.6670 0.6670 12.4229 12.4229 12.9691 12.9691 13.4755 13.4755 14.7500 14.7500 15.7114 15.7114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5931 0.2076 ( 3510 PWs) bands (ev): -20.1913 -20.1913 -20.1889 -20.1889 -19.6699 -19.6699 -19.6602 -19.6602 -19.3812 -19.3812 -19.3573 -19.3573 -4.4055 -4.4055 -4.3713 -4.3713 -2.9357 -2.9357 -2.8892 -2.8892 -2.3282 -2.3282 -2.0904 -2.0904 -1.7605 -1.7605 -1.6998 -1.6998 -0.8302 -0.8302 -0.8096 -0.8096 -0.4042 -0.4042 -0.3956 -0.3956 -0.0117 -0.0117 0.0316 0.0316 0.1887 0.1887 0.2922 0.2922 0.5491 0.5491 0.6142 0.6142 12.5758 12.5758 12.6616 12.6616 14.0117 14.0117 14.2649 14.2649 15.8801 15.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5931 0.4153 ( 3535 PWs) bands (ev): -20.2137 -20.2137 -20.1694 -20.1694 -19.7226 -19.7226 -19.5901 -19.5901 -19.4217 -19.4217 -19.3313 -19.3313 -4.3715 -4.3715 -4.3492 -4.3492 -3.0231 -3.0231 -2.7644 -2.7644 -2.3950 -2.3950 -2.0757 -2.0757 -1.7904 -1.7904 -1.6136 -1.6136 -1.1057 -1.1057 -0.4594 -0.4594 -0.4160 -0.4160 -0.3263 -0.3263 -0.1540 -0.1540 -0.1308 -0.1308 0.2043 0.2043 0.3557 0.3557 0.4200 0.4200 0.6771 0.6771 12.3669 12.3669 13.0152 13.0152 13.5392 13.5392 14.9592 14.9592 15.5415 15.5415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5931-0.6229 ( 3508 PWs) bands (ev): -20.1948 -20.1948 -20.1947 -20.1947 -19.6626 -19.6626 -19.6624 -19.6624 -19.3671 -19.3671 -19.3671 -19.3671 -4.3420 -4.3420 -4.3409 -4.3409 -2.9315 -2.9315 -2.9293 -2.9293 -2.2225 -2.2225 -2.2171 -2.2171 -1.7148 -1.7148 -1.7141 -1.7141 -0.8166 -0.8166 -0.8153 -0.8153 -0.3319 -0.3319 -0.3309 -0.3309 -0.1596 -0.1596 -0.1510 -0.1510 0.2750 0.2750 0.2798 0.2798 0.5561 0.5561 0.5614 0.5614 12.5507 12.5507 12.5510 12.5510 14.2745 14.2745 14.2765 14.2765 16.4077 16.4101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5931-0.4153 ( 3535 PWs) bands (ev): -20.2137 -20.2137 -20.1694 -20.1694 -19.7227 -19.7227 -19.5901 -19.5901 -19.4217 -19.4217 -19.3313 -19.3313 -4.3715 -4.3715 -4.3491 -4.3491 -3.0232 -3.0232 -2.7644 -2.7644 -2.3951 -2.3951 -2.0757 -2.0757 -1.7904 -1.7904 -1.6136 -1.6136 -1.1057 -1.1057 -0.4595 -0.4595 -0.4160 -0.4160 -0.3263 -0.3263 -0.1539 -0.1539 -0.1308 -0.1308 0.2043 0.2043 0.3557 0.3557 0.4200 0.4200 0.6772 0.6772 12.3669 12.3669 13.0152 13.0152 13.5392 13.5392 14.9592 14.9592 15.5415 15.5415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5931-0.2076 ( 3510 PWs) bands (ev): -20.1913 -20.1913 -20.1889 -20.1889 -19.6699 -19.6699 -19.6602 -19.6602 -19.3812 -19.3812 -19.3573 -19.3573 -4.4055 -4.4055 -4.3713 -4.3713 -2.9357 -2.9357 -2.8892 -2.8892 -2.3282 -2.3282 -2.0903 -2.0903 -1.7605 -1.7605 -1.6998 -1.6998 -0.8303 -0.8303 -0.8096 -0.8096 -0.4041 -0.4041 -0.3956 -0.3956 -0.0117 -0.0117 0.0316 0.0316 0.1887 0.1887 0.2922 0.2922 0.5491 0.5491 0.6142 0.6142 12.5758 12.5758 12.6616 12.6616 14.0117 14.0117 14.2649 14.2649 15.8801 15.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3980-0.0710 ( 3519 PWs) bands (ev): -20.4376 -20.4376 -20.0573 -20.0573 -19.6446 -19.6446 -19.4821 -19.4821 -19.4436 -19.4436 -19.3545 -19.3545 -4.9621 -4.9621 -4.2094 -4.2094 -3.1101 -3.1101 -2.7011 -2.7011 -2.3331 -2.3331 -1.9940 -1.9940 -1.7816 -1.7816 -1.3652 -1.3652 -1.2553 -1.2553 -0.9432 -0.9432 -0.4840 -0.4840 -0.3653 -0.3653 0.1601 0.1601 0.1849 0.1849 0.4583 0.4583 0.4885 0.4885 0.5641 0.5641 0.6887 0.6887 11.2838 11.2838 13.0806 13.0806 14.2579 14.2579 14.6512 14.6512 16.1664 16.1664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3980 0.1366 ( 3514 PWs) bands (ev): -20.4310 -20.4310 -19.9638 -19.9638 -19.6957 -19.6957 -19.5650 -19.5650 -19.4802 -19.4802 -19.2937 -19.2937 -4.9285 -4.9285 -3.9679 -3.9679 -3.2276 -3.2276 -2.7615 -2.7615 -2.4496 -2.4496 -2.0044 -2.0044 -1.7827 -1.7827 -1.2727 -1.2727 -1.2093 -1.2093 -0.9044 -0.9044 -0.4476 -0.4476 -0.2056 -0.2056 0.0822 0.0822 0.1264 0.1264 0.3355 0.3355 0.3499 0.3499 0.4284 0.4284 0.7813 0.7813 11.3851 11.3851 13.7911 13.7911 13.9250 13.9250 14.3890 14.3890 15.8074 15.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3980 0.3442 ( 3500 PWs) bands (ev): -20.3460 -20.3460 -19.9460 -19.9460 -19.6862 -19.6862 -19.6630 -19.6630 -19.5498 -19.5498 -19.2577 -19.2577 -4.7336 -4.7336 -3.8140 -3.8140 -3.1405 -3.1405 -2.8131 -2.8131 -2.7013 -2.7013 -2.1217 -2.1217 -1.6508 -1.6508 -1.3018 -1.3018 -0.9114 -0.9114 -0.7460 -0.7460 -0.6977 -0.6977 -0.1850 -0.1850 0.0557 0.0557 0.0761 0.0761 0.1212 0.1212 0.1475 0.1475 0.3246 0.3246 0.8385 0.8385 11.9886 11.9886 13.6654 13.6654 13.7048 13.7048 14.9133 14.9133 15.0570 15.0570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3980-0.6939 ( 3504 PWs) bands (ev): -20.2450 -20.2450 -20.0218 -20.0218 -19.7368 -19.7368 -19.7083 -19.7083 -19.4607 -19.4607 -19.2859 -19.2859 -4.4948 -4.4948 -3.9723 -3.9723 -3.1176 -3.1176 -2.9238 -2.9238 -2.4760 -2.4760 -2.0331 -2.0331 -1.8477 -1.8477 -1.5600 -1.5600 -0.7143 -0.7143 -0.6424 -0.6424 -0.3991 -0.3991 -0.3226 -0.3226 -0.2452 -0.2452 -0.0275 -0.0275 0.1273 0.1273 0.1988 0.1988 0.3490 0.3490 0.7512 0.7512 12.6931 12.6931 13.3125 13.3125 13.6880 13.6880 13.9382 13.9382 15.9793 15.9794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3980-0.4863 ( 3510 PWs) bands (ev): -20.1913 -20.1913 -20.1889 -20.1889 -19.6699 -19.6699 -19.6602 -19.6602 -19.3812 -19.3812 -19.3573 -19.3573 -4.4055 -4.4055 -4.3713 -4.3713 -2.9357 -2.9357 -2.8892 -2.8892 -2.3282 -2.3282 -2.0903 -2.0903 -1.7605 -1.7605 -1.6998 -1.6998 -0.8303 -0.8303 -0.8096 -0.8096 -0.4041 -0.4041 -0.3956 -0.3956 -0.0117 -0.0117 0.0316 0.0316 0.1887 0.1887 0.2922 0.2922 0.5491 0.5491 0.6142 0.6142 12.5758 12.5758 12.6616 12.6616 14.0117 14.0117 14.2649 14.2649 15.8801 15.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3980-0.2786 ( 3511 PWs) bands (ev): -20.3495 -20.3495 -20.1432 -20.1432 -19.5828 -19.5828 -19.5544 -19.5544 -19.4582 -19.4582 -19.3411 -19.3411 -4.7816 -4.7816 -4.3383 -4.3383 -2.8911 -2.8911 -2.6511 -2.6511 -2.5758 -2.5758 -1.9965 -1.9965 -1.7665 -1.7665 -1.3238 -1.3238 -1.0678 -1.0678 -0.8634 -0.8634 -0.8507 -0.8507 -0.4293 -0.4293 0.2515 0.2515 0.3205 0.3205 0.3415 0.3415 0.4046 0.4046 0.4331 0.4331 0.7237 0.7237 11.7504 11.7504 12.6352 12.6352 14.3642 14.3642 14.8603 14.8603 15.6704 15.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3043 0.2131 ( 3516 PWs) bands (ev): -20.2851 -20.2851 -20.2851 -20.2851 -19.4814 -19.4814 -19.4814 -19.4814 -19.4431 -19.4431 -19.4431 -19.4431 -4.6739 -4.6739 -4.6739 -4.6739 -2.6840 -2.6840 -2.6840 -2.6840 -2.3459 -2.3459 -2.3459 -2.3459 -1.3963 -1.3963 -1.3963 -1.3963 -0.9628 -0.9628 -0.9628 -0.9628 -0.8997 -0.8997 -0.8997 -0.8997 0.3848 0.3848 0.3848 0.3848 0.4892 0.4892 0.4892 0.4892 0.6088 0.6088 0.6088 0.6088 11.9479 11.9479 11.9479 11.9479 14.7388 14.7388 14.7388 14.7388 16.6648 16.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3043 0.4207 ( 3517 PWs) bands (ev): -20.3510 -20.3510 -20.1412 -20.1412 -19.5812 -19.5812 -19.5574 -19.5574 -19.4557 -19.4557 -19.3428 -19.3428 -4.7649 -4.7649 -4.3598 -4.3598 -2.8774 -2.8774 -2.7177 -2.7177 -2.4430 -2.4430 -2.0942 -2.0942 -1.7696 -1.7696 -1.3567 -1.3567 -0.9771 -0.9771 -0.9027 -0.9027 -0.8516 -0.8516 -0.4151 -0.4151 0.1877 0.1877 0.2742 0.2742 0.3614 0.3614 0.4528 0.4528 0.5203 0.5203 0.6756 0.6756 11.7048 11.7048 12.6701 12.6701 14.4477 14.4477 14.7639 14.7639 15.7898 15.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3043 0.6283 ( 3512 PWs) bands (ev): -20.3470 -20.3470 -19.9438 -19.9438 -19.6861 -19.6861 -19.6635 -19.6635 -19.5507 -19.5507 -19.2579 -19.2579 -4.7227 -4.7227 -3.8445 -3.8445 -3.0860 -3.0860 -2.8894 -2.8894 -2.6331 -2.6331 -2.1230 -2.1230 -1.7092 -1.7092 -1.3329 -1.3329 -0.8392 -0.8392 -0.7930 -0.7930 -0.5959 -0.5959 -0.2701 -0.2701 -0.0439 -0.0439 0.0791 0.0791 0.1398 0.1398 0.2511 0.2511 0.3384 0.3384 0.8239 0.8239 11.9494 11.9494 13.5855 13.5855 13.8594 13.8594 14.7890 14.7890 15.2481 15.2481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3043-0.4098 ( 3502 PWs) bands (ev): -20.3288 -20.3288 -19.7650 -19.7650 -19.7509 -19.7509 -19.6947 -19.6947 -19.6927 -19.6927 -19.2265 -19.2265 -4.6854 -4.6854 -3.3062 -3.3062 -3.2440 -3.2440 -3.1652 -3.1652 -2.7580 -2.7580 -2.2437 -2.2437 -1.4791 -1.4791 -1.2972 -1.2972 -0.7783 -0.7783 -0.5944 -0.5944 -0.5212 -0.5212 -0.4475 -0.4475 -0.1340 -0.1340 -0.1237 -0.1237 -0.0619 -0.0619 0.2883 0.2883 0.3184 0.3184 0.8886 0.8886 12.3329 12.3329 13.1155 13.1155 14.7461 14.7461 14.8963 14.8963 15.0698 15.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4994 0.1420 ( 3517 PWs) bands (ev): -20.3510 -20.3510 -20.1412 -20.1412 -19.5812 -19.5812 -19.5574 -19.5574 -19.4557 -19.4557 -19.3428 -19.3428 -4.7649 -4.7649 -4.3598 -4.3598 -2.8774 -2.8774 -2.7177 -2.7177 -2.4430 -2.4430 -2.0942 -2.0942 -1.7696 -1.7696 -1.3567 -1.3567 -0.9771 -0.9771 -0.9027 -0.9027 -0.8516 -0.8516 -0.4151 -0.4151 0.1877 0.1877 0.2742 0.2742 0.3614 0.3614 0.4528 0.4528 0.5203 0.5203 0.6756 0.6756 11.7048 11.7048 12.6701 12.6701 14.4477 14.4477 14.7639 14.7639 15.7898 15.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4994 0.3497 ( 3513 PWs) bands (ev): -20.4407 -20.4407 -20.0575 -20.0575 -19.6466 -19.6466 -19.4811 -19.4811 -19.4444 -19.4444 -19.3494 -19.3494 -4.9314 -4.9314 -4.2164 -4.2164 -3.0592 -3.0592 -2.6799 -2.6799 -2.3422 -2.3422 -2.0368 -2.0368 -1.7681 -1.7681 -1.4355 -1.4355 -1.1728 -1.1728 -0.9748 -0.9748 -0.4792 -0.4792 -0.3988 -0.3988 0.1695 0.1695 0.2254 0.2254 0.3742 0.3742 0.4783 0.4783 0.5983 0.5983 0.6270 0.6270 11.2488 11.2488 13.1762 13.1762 14.3384 14.3384 14.7285 14.7285 15.7831 15.7831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4994 0.5573 ( 3517 PWs) bands (ev): -20.4351 -20.4351 -19.9680 -19.9680 -19.6949 -19.6949 -19.5637 -19.5637 -19.4763 -19.4763 -19.2916 -19.2916 -4.8878 -4.8878 -3.9399 -3.9399 -3.2016 -3.2016 -2.7557 -2.7557 -2.4581 -2.4581 -1.9970 -1.9970 -1.8345 -1.8345 -1.3386 -1.3386 -1.1111 -1.1111 -0.9140 -0.9140 -0.4124 -0.4124 -0.2010 -0.2010 -0.0612 -0.0612 0.1295 0.1295 0.2404 0.2404 0.3916 0.3916 0.4799 0.4799 0.7223 0.7223 11.3383 11.3383 13.7980 13.7980 14.0591 14.0591 14.4627 14.4627 15.9152 15.9152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4994-0.4808 ( 3523 PWs) bands (ev): -20.3493 -20.3493 -19.9500 -19.9500 -19.6851 -19.6851 -19.6609 -19.6609 -19.5468 -19.5468 -19.2570 -19.2570 -4.7020 -4.7020 -3.7764 -3.7764 -3.1527 -3.1527 -2.8080 -2.8080 -2.7106 -2.7106 -2.1144 -2.1144 -1.6937 -1.6937 -1.2956 -1.2956 -0.9344 -0.9344 -0.7049 -0.7049 -0.5687 -0.5687 -0.2660 -0.2660 -0.2176 -0.2176 0.0746 0.0746 0.1742 0.1742 0.2481 0.2481 0.3280 0.3280 0.8080 0.8080 11.9300 11.9300 13.6536 13.6536 13.7723 13.7723 14.9972 14.9972 15.1802 15.1802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4994-0.2732 ( 3504 PWs) bands (ev): -20.2450 -20.2450 -20.0218 -20.0218 -19.7368 -19.7368 -19.7082 -19.7082 -19.4607 -19.4607 -19.2859 -19.2859 -4.4948 -4.4948 -3.9723 -3.9723 -3.1175 -3.1175 -2.9238 -2.9238 -2.4761 -2.4761 -2.0331 -2.0331 -1.8477 -1.8477 -1.5601 -1.5601 -0.7143 -0.7143 -0.6423 -0.6423 -0.3991 -0.3991 -0.3226 -0.3226 -0.2451 -0.2451 -0.0275 -0.0275 0.1274 0.1274 0.1987 0.1987 0.3490 0.3490 0.7512 0.7512 12.6931 12.6931 13.3125 13.3125 13.6880 13.6880 13.9382 13.9382 15.9794 15.9794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4994-0.0656 ( 3516 PWs) bands (ev): -20.1888 -20.1888 -20.1888 -20.1888 -19.6653 -19.6653 -19.6651 -19.6651 -19.3704 -19.3704 -19.3703 -19.3703 -4.3984 -4.3984 -4.3975 -4.3975 -2.9269 -2.9269 -2.9221 -2.9221 -2.2149 -2.2149 -2.2018 -2.2018 -1.7357 -1.7357 -1.7296 -1.7296 -0.8303 -0.8303 -0.8257 -0.8257 -0.3463 -0.3463 -0.3411 -0.3411 -0.0431 -0.0431 -0.0426 -0.0426 0.2744 0.2744 0.2847 0.2847 0.5868 0.5868 0.5872 0.5872 12.6055 12.6055 12.6067 12.6067 14.1095 14.1095 14.1097 14.1097 16.2554 16.2598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6945 0.0710 ( 3512 PWs) bands (ev): -20.3470 -20.3470 -19.9438 -19.9438 -19.6861 -19.6861 -19.6635 -19.6635 -19.5507 -19.5507 -19.2579 -19.2579 -4.7227 -4.7227 -3.8445 -3.8445 -3.0860 -3.0860 -2.8894 -2.8894 -2.6331 -2.6331 -2.1230 -2.1230 -1.7091 -1.7091 -1.3329 -1.3329 -0.8392 -0.8392 -0.7930 -0.7930 -0.5959 -0.5959 -0.2701 -0.2701 -0.0439 -0.0439 0.0791 0.0791 0.1398 0.1398 0.2511 0.2511 0.3384 0.3384 0.8239 0.8239 11.9494 11.9494 13.5855 13.5855 13.8594 13.8594 14.7890 14.7890 15.2481 15.2481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6945 0.2786 ( 3517 PWs) bands (ev): -20.4351 -20.4351 -19.9680 -19.9680 -19.6949 -19.6949 -19.5637 -19.5637 -19.4763 -19.4763 -19.2916 -19.2916 -4.8878 -4.8878 -3.9399 -3.9399 -3.2016 -3.2016 -2.7557 -2.7557 -2.4581 -2.4581 -1.9970 -1.9970 -1.8345 -1.8345 -1.3386 -1.3386 -1.1111 -1.1111 -0.9140 -0.9140 -0.4124 -0.4124 -0.2010 -0.2010 -0.0612 -0.0612 0.1295 0.1295 0.2404 0.2404 0.3916 0.3916 0.4799 0.4799 0.7223 0.7223 11.3383 11.3383 13.7980 13.7980 14.0591 14.0591 14.4627 14.4627 15.9152 15.9152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6945 0.4863 ( 3520 PWs) bands (ev): -20.4446 -20.4446 -20.0664 -20.0664 -19.6398 -19.6398 -19.4791 -19.4791 -19.4389 -19.4389 -19.3511 -19.3511 -4.8870 -4.8870 -4.1165 -4.1165 -3.1162 -3.1162 -2.6742 -2.6742 -2.3745 -2.3745 -2.0892 -2.0892 -1.7429 -1.7429 -1.4241 -1.4241 -1.1676 -1.1676 -0.9484 -0.9484 -0.4393 -0.4393 -0.3291 -0.3291 0.0086 0.0086 0.1329 0.1329 0.4057 0.4057 0.4735 0.4735 0.5643 0.5643 0.5854 0.5854 11.2066 11.2066 12.9570 12.9570 14.6585 14.6585 14.9758 14.9758 16.1691 16.1691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6945-0.5519 ( 3527 PWs) bands (ev): -20.3577 -20.3577 -20.1511 -20.1511 -19.5753 -19.5753 -19.5537 -19.5537 -19.4506 -19.4506 -19.3411 -19.3411 -4.6934 -4.6934 -4.2501 -4.2501 -2.9117 -2.9117 -2.6186 -2.6186 -2.5995 -2.5995 -2.1309 -2.1309 -1.7429 -1.7429 -1.2924 -1.2924 -1.0468 -1.0468 -0.8421 -0.8421 -0.8322 -0.8322 -0.3872 -0.3872 0.0864 0.0864 0.1056 0.1056 0.4018 0.4018 0.4149 0.4149 0.4808 0.4808 0.6225 0.6225 11.6359 11.6359 12.5304 12.5304 14.7742 14.7742 15.1641 15.1641 15.9495 15.9495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6945-0.3442 ( 3508 PWs) bands (ev): -20.1948 -20.1948 -20.1948 -20.1948 -19.6625 -19.6625 -19.6624 -19.6624 -19.3672 -19.3672 -19.3671 -19.3671 -4.3420 -4.3420 -4.3409 -4.3409 -2.9315 -2.9315 -2.9293 -2.9293 -2.2225 -2.2225 -2.2171 -2.2171 -1.7148 -1.7148 -1.7142 -1.7142 -0.8166 -0.8166 -0.8153 -0.8153 -0.3319 -0.3319 -0.3309 -0.3309 -0.1596 -0.1596 -0.1510 -0.1510 0.2749 0.2749 0.2798 0.2798 0.5561 0.5561 0.5614 0.5614 12.5507 12.5507 12.5510 12.5510 14.2745 14.2745 14.2765 14.2765 16.4065 16.4111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6945-0.1366 ( 3504 PWs) bands (ev): -20.2450 -20.2450 -20.0219 -20.0219 -19.7368 -19.7368 -19.7082 -19.7082 -19.4607 -19.4607 -19.2859 -19.2859 -4.4948 -4.4948 -3.9723 -3.9723 -3.1175 -3.1175 -2.9238 -2.9238 -2.4761 -2.4761 -2.0331 -2.0331 -1.8477 -1.8477 -1.5601 -1.5601 -0.7143 -0.7143 -0.6423 -0.6423 -0.3991 -0.3991 -0.3226 -0.3226 -0.2451 -0.2451 -0.0275 -0.0275 0.1274 0.1274 0.1987 0.1987 0.3490 0.3490 0.7512 0.7512 12.6931 12.6931 13.3125 13.3125 13.6880 13.6880 13.9382 13.9382 15.9794 15.9794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2810 0.4261 ( 3502 PWs) bands (ev): -20.3288 -20.3288 -19.7650 -19.7650 -19.7509 -19.7509 -19.6947 -19.6947 -19.6927 -19.6927 -19.2265 -19.2265 -4.6854 -4.6854 -3.3062 -3.3062 -3.2440 -3.2440 -3.1652 -3.1652 -2.7580 -2.7580 -2.2437 -2.2437 -1.4791 -1.4791 -1.2972 -1.2972 -0.7783 -0.7783 -0.5944 -0.5944 -0.5212 -0.5212 -0.4475 -0.4475 -0.1340 -0.1340 -0.1237 -0.1237 -0.0619 -0.0619 0.2883 0.2883 0.3184 0.3184 0.8886 0.8886 12.3329 12.3329 13.1155 13.1155 14.7461 14.7461 14.8963 14.8963 15.0698 15.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2810 0.6337 ( 3523 PWs) bands (ev): -20.3493 -20.3493 -19.9500 -19.9500 -19.6851 -19.6851 -19.6609 -19.6609 -19.5468 -19.5468 -19.2570 -19.2570 -4.7020 -4.7020 -3.7764 -3.7764 -3.1527 -3.1527 -2.8080 -2.8080 -2.7106 -2.7106 -2.1144 -2.1144 -1.6937 -1.6937 -1.2956 -1.2956 -0.9344 -0.9344 -0.7049 -0.7049 -0.5687 -0.5687 -0.2660 -0.2660 -0.2176 -0.2176 0.0746 0.0746 0.1742 0.1742 0.2481 0.2481 0.3280 0.3280 0.8080 0.8080 11.9300 11.9300 13.6536 13.6536 13.7723 13.7723 14.9972 14.9972 15.1802 15.1802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2810 0.8414 ( 3527 PWs) bands (ev): -20.3577 -20.3577 -20.1511 -20.1511 -19.5753 -19.5753 -19.5537 -19.5537 -19.4506 -19.4506 -19.3411 -19.3411 -4.6934 -4.6934 -4.2501 -4.2501 -2.9117 -2.9117 -2.6186 -2.6186 -2.5995 -2.5995 -2.1308 -2.1308 -1.7429 -1.7429 -1.2924 -1.2924 -1.0468 -1.0468 -0.8421 -0.8421 -0.8322 -0.8322 -0.3872 -0.3872 0.0864 0.0864 0.1056 0.1056 0.4018 0.4018 0.4149 0.4149 0.4808 0.4808 0.6225 0.6225 11.6359 11.6359 12.5304 12.5304 14.7742 14.7742 15.1641 15.1641 15.9495 15.9496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2810-0.1968 ( 3516 PWs) bands (ev): -20.2950 -20.2950 -20.2950 -20.2950 -19.4579 -19.4579 -19.4579 -19.4579 -19.4571 -19.4571 -19.4571 -19.4571 -4.5612 -4.5612 -4.5612 -4.5612 -2.5682 -2.5682 -2.5682 -2.5682 -2.5536 -2.5536 -2.5536 -2.5536 -1.3541 -1.3541 -1.3541 -1.3541 -0.9177 -0.9177 -0.9177 -0.9177 -0.9162 -0.9162 -0.9162 -0.9162 0.2741 0.2741 0.2741 0.2741 0.4869 0.4869 0.4869 0.4869 0.5142 0.5142 0.5142 0.5142 11.8150 11.8150 11.8150 11.8150 15.3006 15.3006 15.3006 15.3006 17.0206 17.0207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5640 ev ! total energy = -303.45132137 Ry Harris-Foulkes estimate = -303.45132137 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -152.23820687 Ry hartree contribution = 105.13509539 Ry xc contribution = -63.60785015 Ry ewald contribution = -192.74035974 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file AlF3.save init_run : 4.26s CPU 4.40s WALL ( 1 calls) electrons : 116.57s CPU 118.44s WALL ( 1 calls) Called by init_run: wfcinit : 4.05s CPU 4.13s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 100.54s CPU 102.19s WALL ( 8 calls) sum_band : 15.60s CPU 15.78s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.03s WALL ( 9 calls) newd : 0.38s CPU 0.40s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.21s WALL ( 1904 calls) cegterg : 97.57s CPU 98.86s WALL ( 896 calls) Called by sum_band: sum_band:bec : 2.39s CPU 2.41s WALL ( 896 calls) addusdens : 0.22s CPU 0.23s WALL ( 8 calls) Called by *egterg: h_psi : 69.70s CPU 70.63s WALL ( 3502 calls) s_psi : 3.00s CPU 3.09s WALL ( 3502 calls) g_psi : 0.12s CPU 0.11s WALL ( 2494 calls) cdiaghg : 20.87s CPU 21.29s WALL ( 3390 calls) cegterg:over : 2.72s CPU 2.62s WALL ( 2494 calls) cegterg:upda : 2.01s CPU 1.94s WALL ( 2494 calls) cegterg:last : 0.67s CPU 0.74s WALL ( 896 calls) cdiaghg:chol : 1.14s CPU 1.25s WALL ( 3390 calls) cdiaghg:inve : 0.76s CPU 0.77s WALL ( 3390 calls) cdiaghg:para : 1.29s CPU 1.28s WALL ( 6780 calls) Called by h_psi: h_psi:vloc : 61.80s CPU 62.67s WALL ( 3502 calls) h_psi:vnl : 7.76s CPU 7.80s WALL ( 3502 calls) add_vuspsi : 3.81s CPU 3.78s WALL ( 3502 calls) General routines calbec : 5.10s CPU 5.17s WALL ( 4398 calls) fft : 0.09s CPU 0.09s WALL ( 263 calls) ffts : 0.01s CPU 0.02s WALL ( 68 calls) fftw : 68.68s CPU 69.66s WALL ( 687032 calls) interpolate : 0.03s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 21.83s CPU 22.62s WALL ( 687363 calls) PWSCF : 2m 7.51s CPU 2m12.53s WALL This run was terminated on: 19:25: 9 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=