Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:56: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 74 43 14 1879 824 157 Max 75 44 15 1881 842 160 Sum 2697 1567 507 67703 30013 5701 bravais-lattice index = 14 lattice parameter (alat) = 10.2983 a.u. unit-cell volume = 687.0123 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 10.298296 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.624923 celldm(5)= -0.551733 celldm(6)= 0.176656 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.176656 0.984273 0.000000 ) a(3) = ( -0.551733 -0.535884 0.639077 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.179479 0.712831 ) b(2) = ( 0.000000 1.015979 0.851926 ) b(3) = ( 0.000000 0.000000 1.564757 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 148 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1955947), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.3911894), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.5867840), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.7823787), wk = 0.0034722 k( 6) = ( 0.0000000 0.1693298 0.1419877), wk = 0.0069444 k( 7) = ( 0.0000000 0.1693298 0.3375824), wk = 0.0069444 k( 8) = ( 0.0000000 0.1693298 0.5331771), wk = 0.0069444 k( 9) = ( 0.0000000 0.1693298 0.7287717), wk = 0.0069444 k( 10) = ( 0.0000000 0.1693298 -0.6403910), wk = 0.0069444 k( 11) = ( 0.0000000 0.1693298 -0.4447963), wk = 0.0069444 k( 12) = ( 0.0000000 0.1693298 -0.2492016), wk = 0.0069444 k( 13) = ( 0.0000000 0.1693298 -0.0536070), wk = 0.0069444 k( 14) = ( 0.0000000 0.3386595 0.2839754), wk = 0.0069444 k( 15) = ( 0.0000000 0.3386595 0.4795701), wk = 0.0069444 k( 16) = ( 0.0000000 0.3386595 0.6751648), wk = 0.0069444 k( 17) = ( 0.0000000 0.3386595 0.8707595), wk = 0.0069444 k( 18) = ( 0.0000000 0.3386595 -0.4984033), wk = 0.0069444 k( 19) = ( 0.0000000 0.3386595 -0.3028086), wk = 0.0069444 k( 20) = ( 0.0000000 0.3386595 -0.1072139), wk = 0.0069444 k( 21) = ( 0.0000000 0.3386595 0.0883808), wk = 0.0069444 k( 22) = ( 0.0000000 -0.5079893 -0.4259632), wk = 0.0034722 k( 23) = ( 0.0000000 -0.5079893 -0.2303685), wk = 0.0069444 k( 24) = ( 0.0000000 -0.5079893 -0.0347738), wk = 0.0069444 k( 25) = ( 0.0000000 -0.5079893 0.1608209), wk = 0.0069444 k( 26) = ( 0.0000000 -0.5079893 -1.2083419), wk = 0.0034722 k( 27) = ( 0.1666667 -0.0299131 0.1188052), wk = 0.0069444 k( 28) = ( 0.1666667 -0.0299131 0.3143999), wk = 0.0069444 k( 29) = ( 0.1666667 -0.0299131 0.5099945), wk = 0.0069444 k( 30) = ( 0.1666667 -0.0299131 0.7055892), wk = 0.0069444 k( 31) = ( 0.1666667 -0.0299131 -0.6635735), wk = 0.0069444 k( 32) = ( 0.1666667 -0.0299131 -0.4679788), wk = 0.0069444 k( 33) = ( 0.1666667 -0.0299131 -0.2723842), wk = 0.0069444 k( 34) = ( 0.1666667 -0.0299131 -0.0767895), wk = 0.0069444 k( 35) = ( 0.1666667 0.1394167 0.2607929), wk = 0.0069444 k( 36) = ( 0.1666667 0.1394167 0.4563876), wk = 0.0069444 k( 37) = ( 0.1666667 0.1394167 0.6519823), wk = 0.0069444 k( 38) = ( 0.1666667 0.1394167 0.8475769), wk = 0.0069444 k( 39) = ( 0.1666667 0.1394167 -0.5215858), wk = 0.0069444 k( 40) = ( 0.1666667 0.1394167 -0.3259911), wk = 0.0069444 k( 41) = ( 0.1666667 0.1394167 -0.1303965), wk = 0.0069444 k( 42) = ( 0.1666667 0.1394167 0.0651982), wk = 0.0069444 k( 43) = ( 0.1666667 0.3087464 0.4027806), wk = 0.0069444 k( 44) = ( 0.1666667 0.3087464 0.5983753), wk = 0.0069444 k( 45) = ( 0.1666667 0.3087464 0.7939700), wk = 0.0069444 k( 46) = ( 0.1666667 0.3087464 0.9895647), wk = 0.0069444 k( 47) = ( 0.1666667 0.3087464 -0.3795981), wk = 0.0069444 k( 48) = ( 0.1666667 0.3087464 -0.1840034), wk = 0.0069444 k( 49) = ( 0.1666667 0.3087464 0.0115913), wk = 0.0069444 k( 50) = ( 0.1666667 0.3087464 0.2071859), wk = 0.0069444 k( 51) = ( 0.1666667 -0.5379024 -0.3071580), wk = 0.0069444 k( 52) = ( 0.1666667 -0.5379024 -0.1115633), wk = 0.0069444 k( 53) = ( 0.1666667 -0.5379024 0.0840314), wk = 0.0069444 k( 54) = ( 0.1666667 -0.5379024 0.2796260), wk = 0.0069444 k( 55) = ( 0.1666667 -0.5379024 -1.0895367), wk = 0.0069444 k( 56) = ( 0.1666667 -0.5379024 -0.8939420), wk = 0.0069444 k( 57) = ( 0.1666667 -0.5379024 -0.6983473), wk = 0.0069444 k( 58) = ( 0.1666667 -0.5379024 -0.5027527), wk = 0.0069444 k( 59) = ( 0.1666667 -0.3685727 -0.1651703), wk = 0.0069444 k( 60) = ( 0.1666667 -0.3685727 0.0304244), wk = 0.0069444 k( 61) = ( 0.1666667 -0.3685727 0.2260191), wk = 0.0069444 k( 62) = ( 0.1666667 -0.3685727 0.4216138), wk = 0.0069444 k( 63) = ( 0.1666667 -0.3685727 -0.9475490), wk = 0.0069444 k( 64) = ( 0.1666667 -0.3685727 -0.7519543), wk = 0.0069444 k( 65) = ( 0.1666667 -0.3685727 -0.5563596), wk = 0.0069444 k( 66) = ( 0.1666667 -0.3685727 -0.3607649), wk = 0.0069444 k( 67) = ( 0.1666667 -0.1992429 -0.0231825), wk = 0.0069444 k( 68) = ( 0.1666667 -0.1992429 0.1724121), wk = 0.0069444 k( 69) = ( 0.1666667 -0.1992429 0.3680068), wk = 0.0069444 k( 70) = ( 0.1666667 -0.1992429 0.5636015), wk = 0.0069444 k( 71) = ( 0.1666667 -0.1992429 -0.8055612), wk = 0.0069444 k( 72) = ( 0.1666667 -0.1992429 -0.6099666), wk = 0.0069444 k( 73) = ( 0.1666667 -0.1992429 -0.4143719), wk = 0.0069444 k( 74) = ( 0.1666667 -0.1992429 -0.2187772), wk = 0.0069444 k( 75) = ( 0.3333333 -0.0598262 0.2376104), wk = 0.0069444 k( 76) = ( 0.3333333 -0.0598262 0.4332050), wk = 0.0069444 k( 77) = ( 0.3333333 -0.0598262 0.6287997), wk = 0.0069444 k( 78) = ( 0.3333333 -0.0598262 0.8243944), wk = 0.0069444 k( 79) = ( 0.3333333 -0.0598262 -0.5447683), wk = 0.0069444 k( 80) = ( 0.3333333 -0.0598262 -0.3491737), wk = 0.0069444 k( 81) = ( 0.3333333 -0.0598262 -0.1535790), wk = 0.0069444 k( 82) = ( 0.3333333 -0.0598262 0.0420157), wk = 0.0069444 k( 83) = ( 0.3333333 0.1095035 0.3795981), wk = 0.0069444 k( 84) = ( 0.3333333 0.1095035 0.5751928), wk = 0.0069444 k( 85) = ( 0.3333333 0.1095035 0.7707874), wk = 0.0069444 k( 86) = ( 0.3333333 0.1095035 0.9663821), wk = 0.0069444 k( 87) = ( 0.3333333 0.1095035 -0.4027806), wk = 0.0069444 k( 88) = ( 0.3333333 0.1095035 -0.2071859), wk = 0.0069444 k( 89) = ( 0.3333333 0.1095035 -0.0115913), wk = 0.0069444 k( 90) = ( 0.3333333 0.1095035 0.1840034), wk = 0.0069444 k( 91) = ( 0.3333333 0.2788333 0.5215858), wk = 0.0069444 k( 92) = ( 0.3333333 0.2788333 0.7171805), wk = 0.0069444 k( 93) = ( 0.3333333 0.2788333 0.9127752), wk = 0.0069444 k( 94) = ( 0.3333333 0.2788333 1.1083698), wk = 0.0069444 k( 95) = ( 0.3333333 0.2788333 -0.2607929), wk = 0.0069444 k( 96) = ( 0.3333333 0.2788333 -0.0651982), wk = 0.0069444 k( 97) = ( 0.3333333 0.2788333 0.1303965), wk = 0.0069444 k( 98) = ( 0.3333333 0.2788333 0.3259911), wk = 0.0069444 k( 99) = ( 0.3333333 -0.5678156 -0.1883528), wk = 0.0069444 k( 100) = ( 0.3333333 -0.5678156 0.0072419), wk = 0.0069444 k( 101) = ( 0.3333333 -0.5678156 0.2028366), wk = 0.0069444 k( 102) = ( 0.3333333 -0.5678156 0.3984312), wk = 0.0069444 k( 103) = ( 0.3333333 -0.5678156 -0.9707315), wk = 0.0069444 k( 104) = ( 0.3333333 -0.5678156 -0.7751368), wk = 0.0069444 k( 105) = ( 0.3333333 -0.5678156 -0.5795422), wk = 0.0069444 k( 106) = ( 0.3333333 -0.5678156 -0.3839475), wk = 0.0069444 k( 107) = ( 0.3333333 -0.3984858 -0.0463651), wk = 0.0069444 k( 108) = ( 0.3333333 -0.3984858 0.1492296), wk = 0.0069444 k( 109) = ( 0.3333333 -0.3984858 0.3448243), wk = 0.0069444 k( 110) = ( 0.3333333 -0.3984858 0.5404190), wk = 0.0069444 k( 111) = ( 0.3333333 -0.3984858 -0.8287438), wk = 0.0069444 k( 112) = ( 0.3333333 -0.3984858 -0.6331491), wk = 0.0069444 k( 113) = ( 0.3333333 -0.3984858 -0.4375544), wk = 0.0069444 k( 114) = ( 0.3333333 -0.3984858 -0.2419598), wk = 0.0069444 k( 115) = ( 0.3333333 -0.2291560 0.0956226), wk = 0.0069444 k( 116) = ( 0.3333333 -0.2291560 0.2912173), wk = 0.0069444 k( 117) = ( 0.3333333 -0.2291560 0.4868120), wk = 0.0069444 k( 118) = ( 0.3333333 -0.2291560 0.6824067), wk = 0.0069444 k( 119) = ( 0.3333333 -0.2291560 -0.6867561), wk = 0.0069444 k( 120) = ( 0.3333333 -0.2291560 -0.4911614), wk = 0.0069444 k( 121) = ( 0.3333333 -0.2291560 -0.2955667), wk = 0.0069444 k( 122) = ( 0.3333333 -0.2291560 -0.0999720), wk = 0.0069444 k( 123) = ( -0.5000000 0.0897394 -0.3564155), wk = 0.0034722 k( 124) = ( -0.5000000 0.0897394 -0.1608209), wk = 0.0069444 k( 125) = ( -0.5000000 0.0897394 0.0347738), wk = 0.0069444 k( 126) = ( -0.5000000 0.0897394 0.2303685), wk = 0.0069444 k( 127) = ( -0.5000000 0.0897394 -1.1387942), wk = 0.0034722 k( 128) = ( -0.5000000 0.2590691 -0.2144278), wk = 0.0069444 k( 129) = ( -0.5000000 0.2590691 -0.0188331), wk = 0.0069444 k( 130) = ( -0.5000000 0.2590691 0.1767615), wk = 0.0069444 k( 131) = ( -0.5000000 0.2590691 0.3723562), wk = 0.0069444 k( 132) = ( -0.5000000 0.2590691 -0.9968065), wk = 0.0069444 k( 133) = ( -0.5000000 0.2590691 -0.8012119), wk = 0.0069444 k( 134) = ( -0.5000000 0.2590691 -0.6056172), wk = 0.0069444 k( 135) = ( -0.5000000 0.2590691 -0.4100225), wk = 0.0069444 k( 136) = ( -0.5000000 0.4283989 -0.0724401), wk = 0.0069444 k( 137) = ( -0.5000000 0.4283989 0.1231546), wk = 0.0069444 k( 138) = ( -0.5000000 0.4283989 0.3187493), wk = 0.0069444 k( 139) = ( -0.5000000 0.4283989 0.5143439), wk = 0.0069444 k( 140) = ( -0.5000000 0.4283989 -0.8548188), wk = 0.0069444 k( 141) = ( -0.5000000 0.4283989 -0.6592241), wk = 0.0069444 k( 142) = ( -0.5000000 0.4283989 -0.4636295), wk = 0.0069444 k( 143) = ( -0.5000000 0.4283989 -0.2680348), wk = 0.0069444 k( 144) = ( -0.5000000 -0.4182500 -0.7823787), wk = 0.0034722 k( 145) = ( -0.5000000 -0.4182500 -0.5867840), wk = 0.0069444 k( 146) = ( -0.5000000 -0.4182500 -0.3911894), wk = 0.0069444 k( 147) = ( -0.5000000 -0.4182500 -0.1955947), wk = 0.0069444 k( 148) = ( -0.5000000 -0.4182500 -1.5647574), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034722 k( 6) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0069444 k( 7) = ( 0.0000000 0.1666667 0.1250000), wk = 0.0069444 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0069444 k( 9) = ( 0.0000000 0.1666667 0.3750000), wk = 0.0069444 k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0069444 k( 11) = ( 0.0000000 0.1666667 -0.3750000), wk = 0.0069444 k( 12) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0069444 k( 13) = ( 0.0000000 0.1666667 -0.1250000), wk = 0.0069444 k( 14) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0069444 k( 15) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0069444 k( 16) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0069444 k( 17) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0069444 k( 18) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0069444 k( 19) = ( 0.0000000 0.3333333 -0.3750000), wk = 0.0069444 k( 20) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0069444 k( 21) = ( 0.0000000 0.3333333 -0.1250000), wk = 0.0069444 k( 22) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0034722 k( 23) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0069444 k( 24) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0069444 k( 25) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0069444 k( 26) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0034722 k( 27) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0069444 k( 28) = ( 0.1666667 0.0000000 0.1250000), wk = 0.0069444 k( 29) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0069444 k( 30) = ( 0.1666667 0.0000000 0.3750000), wk = 0.0069444 k( 31) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0069444 k( 32) = ( 0.1666667 0.0000000 -0.3750000), wk = 0.0069444 k( 33) = ( 0.1666667 0.0000000 -0.2500000), wk = 0.0069444 k( 34) = ( 0.1666667 0.0000000 -0.1250000), wk = 0.0069444 k( 35) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0069444 k( 36) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0069444 k( 37) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0069444 k( 38) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0069444 k( 39) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0069444 k( 40) = ( 0.1666667 0.1666667 -0.3750000), wk = 0.0069444 k( 41) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0069444 k( 42) = ( 0.1666667 0.1666667 -0.1250000), wk = 0.0069444 k( 43) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0069444 k( 44) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0069444 k( 45) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0069444 k( 46) = ( 0.1666667 0.3333333 0.3750000), wk = 0.0069444 k( 47) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0069444 k( 48) = ( 0.1666667 0.3333333 -0.3750000), wk = 0.0069444 k( 49) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0069444 k( 50) = ( 0.1666667 0.3333333 -0.1250000), wk = 0.0069444 k( 51) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0069444 k( 52) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0069444 k( 53) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0069444 k( 54) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0069444 k( 55) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0069444 k( 56) = ( 0.1666667 -0.5000000 -0.3750000), wk = 0.0069444 k( 57) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0069444 k( 58) = ( 0.1666667 -0.5000000 -0.1250000), wk = 0.0069444 k( 59) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0069444 k( 60) = ( 0.1666667 -0.3333333 0.1250000), wk = 0.0069444 k( 61) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0069444 k( 62) = ( 0.1666667 -0.3333333 0.3750000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0069444 k( 64) = ( 0.1666667 -0.3333333 -0.3750000), wk = 0.0069444 k( 65) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0069444 k( 66) = ( 0.1666667 -0.3333333 -0.1250000), wk = 0.0069444 k( 67) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0069444 k( 68) = ( 0.1666667 -0.1666667 0.1250000), wk = 0.0069444 k( 69) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0069444 k( 70) = ( 0.1666667 -0.1666667 0.3750000), wk = 0.0069444 k( 71) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0069444 k( 72) = ( 0.1666667 -0.1666667 -0.3750000), wk = 0.0069444 k( 73) = ( 0.1666667 -0.1666667 -0.2500000), wk = 0.0069444 k( 74) = ( 0.1666667 -0.1666667 -0.1250000), wk = 0.0069444 k( 75) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0069444 k( 76) = ( 0.3333333 0.0000000 0.1250000), wk = 0.0069444 k( 77) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0069444 k( 78) = ( 0.3333333 0.0000000 0.3750000), wk = 0.0069444 k( 79) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0069444 k( 80) = ( 0.3333333 0.0000000 -0.3750000), wk = 0.0069444 k( 81) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0069444 k( 82) = ( 0.3333333 0.0000000 -0.1250000), wk = 0.0069444 k( 83) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0069444 k( 84) = ( 0.3333333 0.1666667 0.1250000), wk = 0.0069444 k( 85) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0069444 k( 86) = ( 0.3333333 0.1666667 0.3750000), wk = 0.0069444 k( 87) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0069444 k( 88) = ( 0.3333333 0.1666667 -0.3750000), wk = 0.0069444 k( 89) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0069444 k( 90) = ( 0.3333333 0.1666667 -0.1250000), wk = 0.0069444 k( 91) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0069444 k( 92) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0069444 k( 93) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 k( 94) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0069444 k( 95) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0069444 k( 96) = ( 0.3333333 0.3333333 -0.3750000), wk = 0.0069444 k( 97) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0069444 k( 98) = ( 0.3333333 0.3333333 -0.1250000), wk = 0.0069444 k( 99) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0069444 k( 100) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0069444 k( 101) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0069444 k( 102) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0069444 k( 103) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0069444 k( 104) = ( 0.3333333 -0.5000000 -0.3750000), wk = 0.0069444 k( 105) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0069444 k( 106) = ( 0.3333333 -0.5000000 -0.1250000), wk = 0.0069444 k( 107) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0069444 k( 108) = ( 0.3333333 -0.3333333 0.1250000), wk = 0.0069444 k( 109) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0069444 k( 110) = ( 0.3333333 -0.3333333 0.3750000), wk = 0.0069444 k( 111) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0069444 k( 112) = ( 0.3333333 -0.3333333 -0.3750000), wk = 0.0069444 k( 113) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0069444 k( 114) = ( 0.3333333 -0.3333333 -0.1250000), wk = 0.0069444 k( 115) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0069444 k( 116) = ( 0.3333333 -0.1666667 0.1250000), wk = 0.0069444 k( 117) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0069444 k( 118) = ( 0.3333333 -0.1666667 0.3750000), wk = 0.0069444 k( 119) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0069444 k( 120) = ( 0.3333333 -0.1666667 -0.3750000), wk = 0.0069444 k( 121) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0069444 k( 122) = ( 0.3333333 -0.1666667 -0.1250000), wk = 0.0069444 k( 123) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0034722 k( 124) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0069444 k( 125) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0069444 k( 126) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0069444 k( 127) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0034722 k( 128) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0069444 k( 129) = ( -0.5000000 0.1666667 0.1250000), wk = 0.0069444 k( 130) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0069444 k( 131) = ( -0.5000000 0.1666667 0.3750000), wk = 0.0069444 k( 132) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0069444 k( 133) = ( -0.5000000 0.1666667 -0.3750000), wk = 0.0069444 k( 134) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0069444 k( 135) = ( -0.5000000 0.1666667 -0.1250000), wk = 0.0069444 k( 136) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0069444 k( 137) = ( -0.5000000 0.3333333 0.1250000), wk = 0.0069444 k( 138) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0069444 k( 139) = ( -0.5000000 0.3333333 0.3750000), wk = 0.0069444 k( 140) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0069444 k( 141) = ( -0.5000000 0.3333333 -0.3750000), wk = 0.0069444 k( 142) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0069444 k( 143) = ( -0.5000000 0.3333333 -0.1250000), wk = 0.0069444 k( 144) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0034722 k( 145) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0069444 k( 146) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0069444 k( 147) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0069444 k( 148) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0034722 Dense grid: 67703 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 30013 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 214, 40) NL pseudopotentials 0.20 Mb ( 107, 124) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1881) G-vector shells 0.01 Mb ( 1734) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 214, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.15 Mb ( 124, 2, 40) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 31.99889, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 43.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 20.1 secs total energy = -151.81542897 Ry Harris-Foulkes estimate = -152.95750443 Ry estimated scf accuracy < 1.55454479 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.0 total cpu time spent up to now is 38.9 secs total energy = -152.16770903 Ry Harris-Foulkes estimate = -153.47026230 Ry estimated scf accuracy < 3.11030627 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 2.7 total cpu time spent up to now is 50.8 secs total energy = -152.20727118 Ry Harris-Foulkes estimate = -152.45317503 Ry estimated scf accuracy < 0.37191282 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 4.0 total cpu time spent up to now is 70.5 secs total energy = -152.61158449 Ry Harris-Foulkes estimate = -153.05014114 Ry estimated scf accuracy < 1.28097189 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 2.5 total cpu time spent up to now is 82.3 secs total energy = -152.63950583 Ry Harris-Foulkes estimate = -152.68792061 Ry estimated scf accuracy < 0.27557396 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-04, avg # of iterations = 3.1 total cpu time spent up to now is 97.5 secs total energy = -152.72177446 Ry Harris-Foulkes estimate = -152.72054558 Ry estimated scf accuracy < 0.01063304 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 3.6 total cpu time spent up to now is 112.2 secs total energy = -152.72294187 Ry Harris-Foulkes estimate = -152.72351089 Ry estimated scf accuracy < 0.01224359 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 1.1 total cpu time spent up to now is 122.7 secs total energy = -152.72142602 Ry Harris-Foulkes estimate = -152.72304861 Ry estimated scf accuracy < 0.01076910 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 1.0 total cpu time spent up to now is 133.2 secs total energy = -152.72097419 Ry Harris-Foulkes estimate = -152.72161217 Ry estimated scf accuracy < 0.00639302 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 1.1 total cpu time spent up to now is 143.8 secs total energy = -152.72037791 Ry Harris-Foulkes estimate = -152.72112050 Ry estimated scf accuracy < 0.00406493 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 2.0 total cpu time spent up to now is 155.0 secs total energy = -152.72143436 Ry Harris-Foulkes estimate = -152.72056547 Ry estimated scf accuracy < 0.00174192 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-06, avg # of iterations = 2.4 total cpu time spent up to now is 166.7 secs total energy = -152.72014243 Ry Harris-Foulkes estimate = -152.72157765 Ry estimated scf accuracy < 0.00418908 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-06, avg # of iterations = 3.2 total cpu time spent up to now is 179.3 secs total energy = -152.72012356 Ry Harris-Foulkes estimate = -152.72048386 Ry estimated scf accuracy < 0.00066098 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 4.4 total cpu time spent up to now is 198.9 secs total energy = -152.72056551 Ry Harris-Foulkes estimate = -152.72072084 Ry estimated scf accuracy < 0.00053967 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 1.0 total cpu time spent up to now is 209.3 secs total energy = -152.72055194 Ry Harris-Foulkes estimate = -152.72058556 Ry estimated scf accuracy < 0.00019083 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-07, avg # of iterations = 3.0 total cpu time spent up to now is 223.9 secs total energy = -152.72059982 Ry Harris-Foulkes estimate = -152.72059027 Ry estimated scf accuracy < 0.00001984 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-08, avg # of iterations = 2.2 total cpu time spent up to now is 235.4 secs total energy = -152.72059066 Ry Harris-Foulkes estimate = -152.72060176 Ry estimated scf accuracy < 0.00004988 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-08, avg # of iterations = 1.1 total cpu time spent up to now is 245.9 secs total energy = -152.72057387 Ry Harris-Foulkes estimate = -152.72059200 Ry estimated scf accuracy < 0.00002450 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-08, avg # of iterations = 4.0 total cpu time spent up to now is 266.1 secs total energy = -152.72056999 Ry Harris-Foulkes estimate = -152.72062577 Ry estimated scf accuracy < 0.00016313 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-08, avg # of iterations = 3.0 total cpu time spent up to now is 282.9 secs total energy = -152.72058629 Ry Harris-Foulkes estimate = -152.72058764 Ry estimated scf accuracy < 0.00000751 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 1.0 total cpu time spent up to now is 293.4 secs total energy = -152.72058452 Ry Harris-Foulkes estimate = -152.72058644 Ry estimated scf accuracy < 0.00000402 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 3.3 total cpu time spent up to now is 309.1 secs total energy = -152.72058578 Ry Harris-Foulkes estimate = -152.72058608 Ry estimated scf accuracy < 0.00000061 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 2.8 total cpu time spent up to now is 321.6 secs total energy = -152.72058591 Ry Harris-Foulkes estimate = -152.72058592 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 4.3 total cpu time spent up to now is 341.2 secs total energy = -152.72058596 Ry Harris-Foulkes estimate = -152.72058598 Ry estimated scf accuracy < 0.00000002 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-11, avg # of iterations = 3.4 total cpu time spent up to now is 357.2 secs total energy = -152.72058598 Ry Harris-Foulkes estimate = -152.72058598 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-11, avg # of iterations = 1.0 total cpu time spent up to now is 367.6 secs total energy = -152.72058597 Ry Harris-Foulkes estimate = -152.72058598 Ry estimated scf accuracy < 0.00000002 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-11, avg # of iterations = 3.2 total cpu time spent up to now is 381.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3739 PWs) bands (ev): -17.6413 -17.6413 -16.6066 -16.6066 -16.0414 -16.0414 -15.9447 -15.9447 -5.8642 -5.8642 -4.6253 -4.6253 -3.5685 -3.5685 -2.9236 -2.9236 -2.8794 -2.8794 -1.6888 -1.6888 -1.5793 -1.5793 -1.4887 -1.4887 -0.9231 -0.9231 -0.3811 -0.3811 -0.3279 -0.3279 -0.0423 -0.0423 3.0810 3.0810 6.5382 6.5382 6.7964 6.7964 7.4371 7.4371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1956 ( 3742 PWs) bands (ev): -17.5962 -17.5962 -16.6447 -16.6447 -16.0512 -16.0512 -15.9547 -15.9547 -5.8042 -5.8042 -4.6427 -4.6427 -3.5264 -3.5264 -3.0097 -3.0097 -2.9689 -2.9689 -1.8681 -1.8681 -1.4701 -1.4701 -1.4286 -1.4286 -0.7961 -0.7961 -0.4344 -0.4344 -0.3978 -0.3978 -0.0109 -0.0109 3.4545 3.4545 6.6643 6.6643 6.7293 6.7293 7.4251 7.4251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3912 ( 3735 PWs) bands (ev): -17.4710 -17.4710 -16.7507 -16.7507 -16.0712 -16.0712 -15.9841 -15.9841 -5.6554 -5.6554 -4.7399 -4.7399 -3.3804 -3.3804 -3.1782 -3.1782 -3.1654 -3.1654 -2.2292 -2.2292 -1.2584 -1.2584 -1.2131 -1.2131 -0.6197 -0.6197 -0.4969 -0.4969 -0.4680 -0.4680 0.0477 0.0477 4.2756 4.2756 6.4796 6.4796 6.9481 6.9481 7.2545 7.2545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5868 ( 3740 PWs) bands (ev): -17.2922 -17.2922 -16.9066 -16.9066 -16.0806 -16.0806 -16.0262 -16.0262 -5.4591 -5.4591 -4.9518 -4.9518 -3.4123 -3.4123 -3.3650 -3.3650 -3.0408 -3.0408 -2.4954 -2.4954 -1.0329 -1.0329 -0.9467 -0.9467 -0.7496 -0.7496 -0.5948 -0.5948 -0.2122 -0.2122 0.0708 0.0708 5.0977 5.0977 6.0665 6.0665 6.9278 6.9278 7.1432 7.1432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7824 ( 3768 PWs) bands (ev): -17.0941 -17.0941 -17.0941 -17.0941 -16.0645 -16.0645 -16.0644 -16.0644 -5.2174 -5.2174 -5.2174 -5.2174 -3.4715 -3.4715 -3.4715 -3.4715 -2.7314 -2.7314 -2.7314 -2.7314 -0.8711 -0.8711 -0.8711 -0.8711 -0.7397 -0.7397 -0.7397 -0.7397 -0.0080 -0.0080 -0.0080 -0.0080 5.6394 5.6394 5.6394 5.6394 6.9799 6.9799 6.9799 6.9799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1693 0.1420 ( 3746 PWs) bands (ev): -17.6140 -17.6140 -16.6063 -16.6063 -16.0573 -16.0573 -15.9640 -15.9640 -5.8648 -5.8648 -4.6318 -4.6318 -3.5863 -3.5863 -2.9293 -2.9293 -2.8531 -2.8531 -1.7107 -1.7107 -1.6327 -1.6327 -1.5131 -1.5131 -0.8087 -0.8087 -0.5972 -0.5972 -0.3530 -0.3530 0.0774 0.0774 3.4336 3.4336 6.6545 6.6545 6.8172 6.8172 7.3307 7.3307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1693 0.3376 ( 3734 PWs) bands (ev): -17.5476 -17.5476 -16.6418 -16.6418 -16.0822 -16.0822 -15.9873 -15.9873 -5.7972 -5.7972 -4.6629 -4.6629 -3.5692 -3.5692 -3.0736 -3.0736 -2.9115 -2.9115 -1.8899 -1.8899 -1.5796 -1.5796 -1.4277 -1.4277 -0.7835 -0.7835 -0.5596 -0.5596 -0.4038 -0.4038 0.1825 0.1825 3.9931 3.9931 6.7435 6.7435 6.8447 6.8447 7.2422 7.2422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1693 0.5332 ( 3743 PWs) bands (ev): -17.4210 -17.4210 -16.7507 -16.7507 -16.0943 -16.0943 -16.0213 -16.0213 -5.6580 -5.6580 -4.7863 -4.7863 -3.4747 -3.4747 -3.2229 -3.2229 -3.1120 -3.1120 -2.1458 -2.1458 -1.3171 -1.3171 -1.1321 -1.1321 -0.8727 -0.8727 -0.5458 -0.5458 -0.2882 -0.2882 0.1983 0.1983 4.6940 4.6940 6.4528 6.4528 6.9171 6.9171 7.1091 7.1091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1693 0.7288 ( 3745 PWs) bands (ev): -17.2605 -17.2605 -16.9190 -16.9190 -16.0782 -16.0782 -16.0528 -16.0528 -5.4471 -5.4471 -4.9944 -4.9944 -3.5381 -3.5381 -3.3182 -3.3182 -3.0123 -3.0123 -2.4009 -2.4009 -1.0147 -1.0147 -0.9204 -0.9204 -0.7865 -0.7865 -0.6887 -0.6887 -0.1250 -0.1250 0.0942 0.0942 5.2375 5.2375 6.0590 6.0590 6.8931 6.8931 7.0581 7.0581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1693-0.6404 ( 3742 PWs) bands (ev): -17.1240 -17.1240 -17.0868 -17.0868 -16.0680 -16.0680 -16.0375 -16.0375 -5.2265 -5.2265 -5.1617 -5.1617 -3.5121 -3.5121 -3.3615 -3.3615 -2.8011 -2.8011 -2.7304 -2.7304 -0.9437 -0.9437 -0.8418 -0.8418 -0.7402 -0.7402 -0.5831 -0.5831 -0.1366 -0.1366 -0.0678 -0.0678 5.6131 5.6131 5.6688 5.6688 6.8850 6.8850 7.2365 7.2365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1693-0.4448 ( 3739 PWs) bands (ev): -17.3312 -17.3312 -16.9141 -16.9141 -16.0612 -16.0612 -15.9946 -15.9946 -5.4504 -5.4504 -4.8757 -4.8757 -3.3815 -3.3815 -3.2507 -3.2507 -3.0725 -3.0725 -2.6036 -2.6036 -1.0282 -1.0282 -0.9539 -0.9539 -0.6214 -0.6214 -0.5347 -0.5347 -0.3389 -0.3389 -0.1175 -0.1175 4.8707 4.8707 6.1314 6.1314 7.1270 7.1270 7.2158 7.2158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1693-0.2492 ( 3734 PWs) bands (ev): -17.5005 -17.5005 -16.7598 -16.7598 -16.0463 -16.0463 -15.9657 -15.9657 -5.6639 -5.6639 -4.6988 -4.6988 -3.3849 -3.3849 -3.1553 -3.1553 -3.0706 -3.0706 -2.2616 -2.2616 -1.1856 -1.1856 -1.1528 -1.1528 -0.7768 -0.7768 -0.4675 -0.4675 -0.3616 -0.3616 -0.1381 -0.1381 4.0092 4.0092 6.5033 6.5033 6.8549 6.8549 7.4161 7.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1693-0.0536 ( 3739 PWs) bands (ev): -17.5998 -17.5998 -16.6491 -16.6491 -16.0420 -16.0420 -15.9562 -15.9562 -5.8216 -5.8216 -4.6423 -4.6423 -3.5075 -3.5075 -2.9944 -2.9944 -2.9356 -2.9356 -1.8684 -1.8684 -1.4239 -1.4239 -1.3684 -1.3684 -0.9119 -0.9119 -0.4344 -0.4344 -0.3548 -0.3548 -0.0618 -0.0618 3.4141 3.4141 6.6290 6.6290 6.7236 6.7236 7.3893 7.3893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3387 0.2840 ( 3728 PWs) bands (ev): -17.5565 -17.5565 -16.6046 -16.6046 -16.0957 -16.0957 -16.0005 -16.0005 -5.8646 -5.8646 -4.6318 -4.6318 -3.6188 -3.6188 -3.0154 -3.0154 -2.7147 -2.7147 -1.7811 -1.7811 -1.7650 -1.7650 -1.5835 -1.5835 -0.8764 -0.8764 -0.5911 -0.5911 -0.3462 -0.3462 0.2527 0.2527 4.1033 4.1033 6.8007 6.8007 6.8590 6.8590 7.1472 7.1472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3387 0.4796 ( 3745 PWs) bands (ev): -17.4998 -17.4998 -16.6424 -16.6424 -16.1106 -16.1106 -16.0187 -16.0187 -5.8070 -5.8070 -4.6662 -4.6662 -3.5853 -3.5853 -3.1457 -3.1457 -2.8284 -2.8284 -1.8847 -1.8847 -1.6776 -1.6776 -1.4801 -1.4801 -0.8652 -0.8652 -0.4892 -0.4892 -0.3665 -0.3665 0.2832 0.2832 4.4979 4.4979 6.7208 6.7208 6.8101 6.8101 7.1745 7.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3387 0.6752 ( 3740 PWs) bands (ev): -17.4013 -17.4013 -16.7599 -16.7599 -16.0948 -16.0948 -16.0371 -16.0371 -5.6701 -5.6701 -4.7919 -4.7919 -3.5093 -3.5093 -3.1943 -3.1943 -3.0914 -3.0914 -2.0899 -2.0899 -1.3314 -1.3314 -1.1501 -1.1501 -0.7993 -0.7993 -0.6469 -0.6469 -0.2347 -0.2347 0.1859 0.1859 4.8448 4.8448 6.4768 6.4768 6.7518 6.7518 7.1552 7.1552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3387 0.8708 ( 3733 PWs) bands (ev): -17.2697 -17.2697 -16.9390 -16.9390 -16.0589 -16.0589 -16.0432 -16.0432 -5.4283 -5.4283 -4.9748 -4.9748 -3.5147 -3.5147 -3.2710 -3.2710 -3.0052 -3.0052 -2.4189 -2.4189 -0.9909 -0.9909 -0.8926 -0.8926 -0.7654 -0.7654 -0.6790 -0.6790 -0.2072 -0.2072 -0.0152 -0.0152 5.1945 5.1945 6.1251 6.1251 6.8907 6.8907 7.1650 7.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3387-0.4984 ( 3734 PWs) bands (ev): -17.1462 -17.1462 -17.1097 -17.1097 -16.0451 -16.0451 -16.0139 -16.0139 -5.1846 -5.1846 -5.1157 -5.1157 -3.4381 -3.4381 -3.3195 -3.3195 -2.8457 -2.8457 -2.7681 -2.7681 -0.8779 -0.8779 -0.8600 -0.8600 -0.6445 -0.6445 -0.6060 -0.6060 -0.2596 -0.2596 -0.2450 -0.2450 5.5742 5.5742 5.6819 5.6819 7.0757 7.0757 7.3732 7.3732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3387-0.3028 ( 3739 PWs) bands (ev): -17.3395 -17.3395 -16.9340 -16.9340 -16.0369 -16.0369 -15.9909 -15.9909 -5.4305 -5.4305 -4.8562 -4.8562 -3.3995 -3.3995 -3.2006 -3.2006 -3.0068 -3.0068 -2.6230 -2.6230 -0.9567 -0.9567 -0.9177 -0.9177 -0.6661 -0.6661 -0.5047 -0.5047 -0.4192 -0.4192 -0.2618 -0.2618 4.8272 4.8272 6.1760 6.1760 7.1429 7.1429 7.3435 7.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3387-0.1072 ( 3735 PWs) bands (ev): -17.4826 -17.4826 -16.7696 -16.7696 -16.0407 -16.0407 -15.9849 -15.9849 -5.6760 -5.6760 -4.7245 -4.7245 -3.4184 -3.4184 -3.0783 -3.0783 -3.0455 -3.0455 -2.2416 -2.2416 -1.1455 -1.1455 -1.0947 -1.0947 -0.8406 -0.8406 -0.5614 -0.5614 -0.3734 -0.3734 -0.1103 -0.1103 4.1767 4.1767 6.5143 6.5143 6.8474 6.8474 7.3155 7.3155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3387 0.0884 ( 3738 PWs) bands (ev): -17.5553 -17.5553 -16.6507 -16.6507 -16.0644 -16.0644 -15.9889 -15.9889 -5.8321 -5.8321 -4.6624 -4.6624 -3.5254 -3.5254 -3.0250 -3.0250 -2.8685 -2.8685 -1.8922 -1.8922 -1.5234 -1.5234 -1.3255 -1.3255 -0.8350 -0.8350 -0.7163 -0.7163 -0.3118 -0.3118 0.1041 0.1041 3.9125 3.9125 6.7315 6.7315 6.7612 6.7612 7.1944 7.1944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5080-0.4260 ( 3736 PWs) bands (ev): -17.5261 -17.5261 -16.6032 -16.6032 -16.1186 -16.1186 -16.0175 -16.0175 -5.8639 -5.8639 -4.6249 -4.6249 -3.6309 -3.6309 -3.0588 -3.0588 -2.6370 -2.6370 -1.8616 -1.8616 -1.8002 -1.8002 -1.7093 -1.7093 -0.8252 -0.8252 -0.4610 -0.4610 -0.4170 -0.4170 0.3132 0.3132 4.4608 4.4608 6.6839 6.6839 6.8794 6.8794 7.1992 7.1992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5080-0.2304 ( 3738 PWs) bands (ev): -17.5039 -17.5039 -16.6469 -16.6469 -16.1025 -16.1025 -16.0184 -16.0184 -5.8246 -5.8246 -4.6663 -4.6663 -3.5605 -3.5605 -3.1212 -3.1212 -2.8103 -2.8103 -1.8874 -1.8874 -1.6578 -1.6578 -1.4503 -1.4503 -0.8253 -0.8253 -0.6250 -0.6250 -0.3025 -0.3025 0.2491 0.2491 4.4542 4.4542 6.7151 6.7151 6.7703 6.7703 7.1577 7.1577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5080-0.0348 ( 3730 PWs) bands (ev): -17.4335 -17.4335 -16.7698 -16.7698 -16.0660 -16.0660 -16.0190 -16.0190 -5.6796 -5.6796 -4.7709 -4.7709 -3.4571 -3.4571 -3.1518 -3.1518 -3.0305 -3.0305 -2.1579 -2.1579 -1.2472 -1.2472 -1.0310 -1.0310 -0.8398 -0.8398 -0.7404 -0.7404 -0.2708 -0.2708 0.0680 0.0680 4.5838 4.5838 6.5102 6.5102 6.8199 6.8199 7.1643 7.1643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5080 0.1608 ( 3731 PWs) bands (ev): -17.3096 -17.3096 -16.9466 -16.9466 -16.0325 -16.0325 -16.0175 -16.0175 -5.4201 -5.4201 -4.9136 -4.9136 -3.4115 -3.4115 -3.2585 -3.2585 -2.9745 -2.9745 -2.5292 -2.5292 -0.9441 -0.9441 -0.8705 -0.8705 -0.6986 -0.6986 -0.6731 -0.6731 -0.3449 -0.3449 -0.1764 -0.1764 5.0101 5.0101 6.1683 6.1683 7.0281 7.0281 7.2872 7.2872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5080-1.2083 ( 3758 PWs) bands (ev): -17.1391 -17.1391 -17.1391 -17.1391 -16.0179 -16.0179 -16.0179 -16.0179 -5.1294 -5.1294 -5.1294 -5.1294 -3.3518 -3.3518 -3.3518 -3.3518 -2.8202 -2.8202 -2.8202 -2.8202 -0.8658 -0.8658 -0.8658 -0.8658 -0.5353 -0.5353 -0.5353 -0.5353 -0.3966 -0.3966 -0.3966 -0.3966 5.6231 5.6231 5.6231 5.6231 7.3004 7.3004 7.3004 7.3004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0299 0.1188 ( 3728 PWs) bands (ev): -17.5758 -17.5758 -16.6795 -16.6795 -16.0413 -16.0413 -15.9573 -15.9573 -5.7796 -5.7796 -4.6526 -4.6526 -3.4699 -3.4699 -3.0528 -3.0528 -2.9725 -2.9725 -1.9855 -1.9855 -1.3330 -1.3330 -1.3014 -1.3014 -0.8949 -0.8949 -0.4158 -0.4158 -0.3651 -0.3651 -0.0990 -0.0990 3.5570 3.5570 6.6634 6.6634 6.6812 6.6812 7.4103 7.4103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0299 0.3144 ( 3736 PWs) bands (ev): -17.4506 -17.4506 -16.8077 -16.8077 -16.0510 -16.0510 -15.9732 -15.9732 -5.5955 -5.5955 -4.7417 -4.7417 -3.3512 -3.3512 -3.1761 -3.1761 -3.1287 -3.1287 -2.3956 -2.3956 -1.1266 -1.1266 -1.0810 -1.0810 -0.6935 -0.6935 -0.5105 -0.5105 -0.3610 -0.3610 -0.1397 -0.1397 4.2869 4.2869 6.3969 6.3969 6.9651 6.9651 7.3715 7.3715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0299 0.5100 ( 3734 PWs) bands (ev): -17.2644 -17.2644 -16.9707 -16.9707 -16.0652 -16.0652 -16.0079 -16.0079 -5.3764 -5.3764 -4.9637 -4.9637 -3.4257 -3.4257 -3.3021 -3.3021 -2.9744 -2.9744 -2.6739 -2.6739 -0.9903 -0.9903 -0.9034 -0.9034 -0.6619 -0.6619 -0.5225 -0.5225 -0.2876 -0.2876 -0.0998 -0.0998 5.1490 5.1490 5.9791 5.9791 7.0198 7.0198 7.2760 7.2760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0299 0.7056 ( 3743 PWs) bands (ev): -17.1453 -17.1453 -17.0535 -17.0535 -16.0662 -16.0662 -16.0518 -16.0518 -5.2627 -5.2627 -5.1493 -5.1493 -3.5381 -3.5381 -3.3655 -3.3655 -2.8577 -2.8577 -2.6178 -2.6178 -0.9381 -0.9381 -0.8513 -0.8513 -0.7528 -0.7528 -0.6383 -0.6383 -0.0925 -0.0925 -0.0321 -0.0321 5.5217 5.5217 5.7857 5.7857 6.8955 6.8955 7.1341 7.1341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0299-0.6636 ( 3740 PWs) bands (ev): -17.3163 -17.3163 -16.8574 -16.8574 -16.0868 -16.0868 -16.0437 -16.0437 -5.5267 -5.5267 -4.9193 -4.9193 -3.5151 -3.5151 -3.2698 -3.2698 -3.0944 -3.0944 -2.3081 -2.3081 -1.1073 -1.1073 -0.9486 -0.9486 -0.8576 -0.8576 -0.6423 -0.6423 -0.1670 -0.1670 0.1429 0.1429 5.0802 5.0802 6.1901 6.1901 6.8667 6.8667 7.0908 7.0908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0299-0.4680 ( 3744 PWs) bands (ev): -17.4683 -17.4683 -16.7070 -16.7070 -16.0930 -16.0930 -16.0094 -16.0094 -5.7114 -5.7114 -4.7335 -4.7335 -3.4966 -3.4966 -3.2000 -3.2000 -3.0396 -3.0396 -2.0655 -2.0655 -1.4181 -1.4181 -1.2415 -1.2415 -0.8513 -0.8513 -0.5066 -0.5066 -0.3592 -0.3592 0.2052 0.2052 4.4677 4.4677 6.5708 6.5708 6.9329 6.9329 7.1333 7.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0299-0.2724 ( 3738 PWs) bands (ev): -17.5777 -17.5777 -16.6213 -16.6213 -16.0742 -16.0742 -15.9780 -15.9780 -5.8293 -5.8293 -4.6445 -4.6445 -3.5894 -3.5894 -3.0091 -3.0091 -2.8705 -2.8705 -1.8052 -1.8052 -1.6279 -1.6279 -1.4878 -1.4878 -0.7426 -0.7426 -0.6342 -0.6342 -0.3832 -0.3832 0.1554 0.1554 3.7706 3.7706 6.7747 6.7747 6.7941 6.7941 7.2832 7.2832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0299-0.0768 ( 3741 PWs) bands (ev): -17.6189 -17.6189 -16.6120 -16.6120 -16.0503 -16.0503 -15.9596 -15.9596 -5.8644 -5.8644 -4.6326 -4.6326 -3.5673 -3.5673 -2.9229 -2.9229 -2.8755 -2.8755 -1.7251 -1.7251 -1.5851 -1.5851 -1.4803 -1.4803 -0.8637 -0.8637 -0.5335 -0.5335 -0.3463 -0.3463 0.0307 0.0307 3.3517 3.3517 6.6185 6.6185 6.8007 6.8007 7.3485 7.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1394 0.2608 ( 3734 PWs) bands (ev): -17.5393 -17.5393 -16.6833 -16.6833 -16.0547 -16.0547 -15.9867 -15.9867 -5.7940 -5.7940 -4.6797 -4.6797 -3.4842 -3.4842 -3.0430 -3.0430 -2.9355 -2.9355 -1.9900 -1.9900 -1.3948 -1.3948 -1.2368 -1.2368 -0.8467 -0.8467 -0.6806 -0.6806 -0.3216 -0.3216 0.0353 0.0353 3.9458 3.9458 6.6676 6.6676 6.7635 6.7635 7.2315 7.2315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1394 0.4564 ( 3739 PWs) bands (ev): -17.4000 -17.4000 -16.8070 -16.8070 -16.0738 -16.0738 -16.0110 -16.0110 -5.5983 -5.5983 -4.8101 -4.8101 -3.3769 -3.3769 -3.2608 -3.2608 -3.1395 -3.1395 -2.2811 -2.2811 -1.2178 -1.2178 -0.9872 -0.9872 -0.8098 -0.8098 -0.5786 -0.5786 -0.2931 -0.2931 0.0642 0.0642 4.6721 4.6721 6.3820 6.3820 6.9215 6.9215 7.1922 7.1922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1394 0.6520 ( 3730 PWs) bands (ev): -17.2204 -17.2204 -16.9713 -16.9713 -16.0763 -16.0763 -16.0446 -16.0446 -5.3763 -5.3763 -5.0395 -5.0395 -3.4514 -3.4514 -3.4080 -3.4080 -2.9898 -2.9898 -2.5423 -2.5423 -1.0232 -1.0232 -0.8854 -0.8854 -0.7276 -0.7276 -0.5356 -0.5356 -0.1705 -0.1705 0.0251 0.0251 5.3203 5.3203 5.9516 5.9516 6.8864 6.8864 7.1119 7.1119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1394 0.8476 ( 3726 PWs) bands (ev): -17.1572 -17.1572 -17.0318 -17.0318 -16.0717 -16.0717 -16.0553 -16.0553 -5.2961 -5.2961 -5.1261 -5.1261 -3.4692 -3.4692 -3.4474 -3.4474 -2.8742 -2.8742 -2.6450 -2.6450 -0.9729 -0.9729 -0.9060 -0.9060 -0.6640 -0.6640 -0.5675 -0.5675 -0.1109 -0.1109 -0.0099 -0.0099 5.4917 5.4917 5.7997 5.7997 6.9154 6.9154 7.0474 7.0474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1394-0.5216 ( 3737 PWs) bands (ev): -17.3430 -17.3430 -16.8583 -16.8583 -16.0772 -16.0772 -16.0218 -16.0218 -5.5268 -5.5268 -4.8781 -4.8781 -3.3795 -3.3795 -3.3023 -3.3023 -3.1583 -3.1583 -2.3646 -2.3646 -1.1495 -1.1495 -0.9022 -0.9022 -0.8304 -0.8304 -0.5330 -0.5330 -0.2702 -0.2702 0.0611 0.0611 4.9089 4.9089 6.2489 6.2489 6.9141 6.9141 7.1740 7.1740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1394-0.3260 ( 3737 PWs) bands (ev): -17.4993 -17.4993 -16.7188 -16.7188 -16.0618 -16.0618 -15.9932 -15.9932 -5.7336 -5.7336 -4.7107 -4.7107 -3.4564 -3.4564 -3.1207 -3.1207 -2.9993 -2.9993 -2.0948 -2.0948 -1.3441 -1.3441 -1.1613 -1.1613 -0.7777 -0.7777 -0.7014 -0.7014 -0.3104 -0.3104 0.0493 0.0493 4.1783 4.1783 6.5927 6.5927 6.8330 6.8330 7.2329 7.2329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1394-0.1304 ( 3748 PWs) bands (ev): -17.5951 -17.5951 -16.6337 -16.6337 -16.0424 -16.0424 -15.9787 -15.9787 -5.8858 -5.8858 -4.6470 -4.6470 -3.5095 -3.5095 -2.9099 -2.9099 -2.8493 -2.8493 -1.7978 -1.7978 -1.4569 -1.4569 -1.3528 -1.3528 -0.9977 -0.9977 -0.5902 -0.5902 -0.3660 -0.3660 0.0064 0.0064 3.5813 3.5813 6.6306 6.6306 6.7741 6.7741 7.1942 7.1942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1394 0.0652 ( 3750 PWs) bands (ev): -17.6095 -17.6095 -16.6209 -16.6209 -16.0388 -16.0388 -15.9768 -15.9768 -5.9111 -5.9111 -4.6407 -4.6407 -3.5132 -3.5132 -2.8673 -2.8673 -2.8304 -2.8304 -1.7369 -1.7369 -1.4666 -1.4666 -1.3903 -1.3903 -1.0439 -1.0439 -0.5451 -0.5451 -0.3968 -0.3968 -0.0029 -0.0029 3.4783 3.4783 6.5928 6.5928 6.8002 6.8002 7.1765 7.1765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3087 0.4028 ( 3741 PWs) bands (ev): -17.4862 -17.4862 -16.6799 -16.6799 -16.0915 -16.0915 -16.0188 -16.0188 -5.7899 -5.7899 -4.6962 -4.6962 -3.5193 -3.5193 -3.1438 -3.1438 -2.8955 -2.8955 -1.9584 -1.9584 -1.5288 -1.5288 -1.3058 -1.3058 -0.8270 -0.8270 -0.6794 -0.6794 -0.2794 -0.2794 0.2003 0.2003 4.4699 4.4699 6.6881 6.6881 6.7441 6.7441 7.1484 7.1484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3087 0.5984 ( 3747 PWs) bands (ev): -17.3639 -17.3639 -16.8041 -16.8041 -16.0955 -16.0955 -16.0346 -16.0346 -5.5999 -5.5999 -4.8403 -4.8403 -3.4012 -3.4012 -3.3029 -3.3029 -3.1979 -3.1979 -2.1887 -2.1887 -1.2800 -1.2800 -1.0609 -1.0609 -0.7596 -0.7596 -0.5099 -0.5099 -0.2818 -0.2818 0.1526 0.1526 4.9255 4.9255 6.3848 6.3848 6.7526 6.7526 7.1919 7.1919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3087 0.7940 ( 3736 PWs) bands (ev): -17.2142 -17.2142 -16.9762 -16.9762 -16.0741 -16.0741 -16.0490 -16.0490 -5.3697 -5.3697 -5.0458 -5.0458 -3.4740 -3.4740 -3.3941 -3.3941 -2.9953 -2.9953 -2.5283 -2.5283 -1.0231 -1.0231 -0.9163 -0.9163 -0.6585 -0.6585 -0.5544 -0.5544 -0.1677 -0.1677 0.0088 0.0088 5.3352 5.3352 5.9636 5.9636 6.8831 6.8831 7.1010 7.1010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3087 0.9896 ( 3736 PWs) bands (ev): -17.1714 -17.1714 -17.0499 -17.0499 -16.0518 -16.0518 -16.0419 -16.0419 -5.2660 -5.2660 -5.0994 -5.0994 -3.4500 -3.4500 -3.4032 -3.4032 -2.8718 -2.8718 -2.6682 -2.6682 -0.9270 -0.9270 -0.8729 -0.8729 -0.6768 -0.6768 -0.6310 -0.6310 -0.1647 -0.1647 -0.0957 -0.0957 5.4659 5.4659 5.8168 5.8168 7.0349 7.0349 7.1276 7.1276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3087-0.3796 ( 3732 PWs) bands (ev): -17.3568 -17.3568 -16.8839 -16.8839 -16.0420 -16.0420 -16.0181 -16.0181 -5.5161 -5.5161 -4.8607 -4.8607 -3.4268 -3.4268 -3.2144 -3.2144 -3.0142 -3.0142 -2.4050 -2.4050 -1.0070 -1.0070 -0.9004 -0.9004 -0.7546 -0.7546 -0.7313 -0.7313 -0.3109 -0.3109 -0.0932 -0.0932 4.8365 4.8365 6.3018 6.3018 6.9441 6.9441 7.2357 7.2357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3087-0.1840 ( 3745 PWs) bands (ev): -17.4974 -17.4974 -16.7384 -16.7384 -16.0315 -16.0315 -16.0102 -16.0102 -5.7739 -5.7739 -4.7209 -4.7209 -3.4228 -3.4228 -3.0180 -3.0180 -2.9076 -2.9076 -2.1039 -2.1039 -1.1155 -1.1155 -1.0892 -1.0892 -1.0118 -1.0118 -0.6054 -0.6054 -0.4700 -0.4700 -0.0702 -0.0702 4.2238 4.2238 6.6114 6.6114 6.7425 6.7425 7.1199 7.1199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3087 0.0116 ( 3743 PWs) bands (ev): -17.5682 -17.5682 -16.6436 -16.6436 -16.0395 -16.0395 -16.0087 -16.0087 -5.9328 -5.9328 -4.6593 -4.6593 -3.4623 -3.4623 -2.8777 -2.8777 -2.7632 -2.7632 -1.8213 -1.8213 -1.3842 -1.3842 -1.2726 -1.2726 -1.1018 -1.1018 -0.6948 -0.6948 -0.4219 -0.4219 0.0317 0.0317 3.9044 3.9044 6.6353 6.6353 6.7746 6.7746 6.9831 6.9831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3087 0.2072 ( 3743 PWs) bands (ev): -17.5612 -17.5612 -16.6226 -16.6226 -16.0664 -16.0664 -16.0099 -16.0099 -5.9261 -5.9261 -4.6447 -4.6447 -3.5239 -3.5239 -2.9273 -2.9273 -2.7017 -2.7017 -1.7825 -1.7825 -1.5984 -1.5984 -1.4184 -1.4184 -0.9555 -0.9555 -0.7965 -0.7965 -0.3041 -0.3041 0.1474 0.1474 4.0371 4.0371 6.6882 6.6882 6.8281 6.8281 6.9888 6.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5379-0.3072 ( 3740 PWs) bands (ev): -17.4710 -17.4710 -16.6733 -16.6733 -16.1088 -16.1088 -16.0253 -16.0253 -5.7715 -5.7715 -4.6985 -4.6985 -3.5500 -3.5500 -3.1919 -3.1919 -2.9168 -2.9168 -1.9396 -1.9396 -1.5771 -1.5771 -1.3790 -1.3790 -0.8492 -0.8492 -0.5369 -0.5369 -0.3154 -0.3154 0.2647 0.2647 4.6235 4.6235 6.6596 6.6596 6.7714 6.7714 7.1726 7.1726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5379-0.1116 ( 3738 PWs) bands (ev): -17.3816 -17.3816 -16.8029 -16.8029 -16.0873 -16.0873 -16.0228 -16.0228 -5.5982 -5.5982 -4.8289 -4.8289 -3.3499 -3.3499 -3.3336 -3.3336 -3.1677 -3.1677 -2.2381 -2.2381 -1.2546 -1.2546 -1.0029 -1.0029 -0.8348 -0.8348 -0.5090 -0.5090 -0.2964 -0.2964 0.1290 0.1290 4.8059 4.8059 6.3691 6.3691 6.8596 6.8596 7.1731 7.1731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5379 0.0840 ( 3734 PWs) bands (ev): -17.2526 -17.2526 -16.9806 -16.9806 -16.0582 -16.0582 -16.0184 -16.0184 -5.3627 -5.3627 -4.9834 -4.9834 -3.4218 -3.4218 -3.3396 -3.3396 -2.9697 -2.9697 -2.6226 -2.6226 -0.9786 -0.9786 -0.8497 -0.8497 -0.7337 -0.7337 -0.5760 -0.5760 -0.2409 -0.2409 -0.0938 -0.0938 5.1982 5.1982 5.9878 5.9878 7.0445 7.0445 7.2152 7.2152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5379 0.2796 ( 3730 PWs) bands (ev): -17.1732 -17.1732 -17.0883 -17.0883 -16.0414 -16.0414 -16.0120 -16.0120 -5.2004 -5.2004 -5.0978 -5.0978 -3.4237 -3.4237 -3.3005 -3.3005 -2.9125 -2.9125 -2.6837 -2.6837 -0.8850 -0.8850 -0.8372 -0.8372 -0.6272 -0.6272 -0.6137 -0.6137 -0.3286 -0.3286 -0.2629 -0.2629 5.5092 5.5092 5.7759 5.7759 7.0444 7.0444 7.4264 7.4264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5379-1.0895 ( 3741 PWs) bands (ev): -17.3440 -17.3440 -16.9081 -16.9081 -16.0388 -16.0388 -16.0144 -16.0144 -5.5101 -5.5101 -4.8843 -4.8843 -3.3534 -3.3534 -3.2340 -3.2340 -2.9449 -2.9449 -2.4003 -2.4003 -0.9818 -0.9818 -0.8334 -0.8334 -0.7426 -0.7426 -0.5734 -0.5734 -0.5591 -0.5591 -0.1989 -0.1989 4.9628 4.9628 6.3215 6.3215 6.8511 6.8511 7.1936 7.1936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5379-0.8939 ( 3747 PWs) bands (ev): -17.4644 -17.4644 -16.7462 -16.7462 -16.0465 -16.0465 -16.0295 -16.0295 -5.7926 -5.7926 -4.7449 -4.7449 -3.4210 -3.4210 -3.0320 -3.0320 -2.8544 -2.8544 -2.0740 -2.0740 -1.1493 -1.1493 -1.0314 -1.0314 -0.9976 -0.9976 -0.7762 -0.7762 -0.4138 -0.4138 -0.0055 -0.0055 4.5389 4.5389 6.6007 6.6007 6.7136 6.7136 6.9702 6.9702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5379-0.6983 ( 3745 PWs) bands (ev): -17.5219 -17.5219 -16.6405 -16.6405 -16.0759 -16.0759 -16.0334 -16.0334 -5.9251 -5.9251 -4.6572 -4.6572 -3.5124 -3.5124 -2.9491 -2.9491 -2.6864 -2.6864 -1.8442 -1.8442 -1.5519 -1.5519 -1.4160 -1.4160 -0.9419 -0.9419 -0.8319 -0.8319 -0.2914 -0.2914 0.1812 0.1812 4.4035 4.4035 6.6328 6.6328 6.7831 6.7831 6.9499 6.9499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5379-0.5028 ( 3732 PWs) bands (ev): -17.5202 -17.5202 -16.6151 -16.6151 -16.1044 -16.1044 -16.0293 -16.0293 -5.8949 -5.8949 -4.6340 -4.6340 -3.5942 -3.5942 -3.0117 -3.0117 -2.6465 -2.6465 -1.8117 -1.8117 -1.7364 -1.7364 -1.6280 -1.6280 -0.8607 -0.8607 -0.7252 -0.7252 -0.2630 -0.2630 0.2813 0.2813 4.4940 4.4940 6.6550 6.6550 6.8623 6.8623 7.0616 7.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3686-0.1652 ( 3738 PWs) bands (ev): -17.5108 -17.5108 -16.6705 -16.6705 -16.0887 -16.0887 -15.9979 -15.9979 -5.7577 -5.7577 -4.6923 -4.6923 -3.5353 -3.5353 -3.1424 -3.1424 -2.9697 -2.9697 -1.9797 -1.9797 -1.5076 -1.5076 -1.3430 -1.3430 -0.8211 -0.8211 -0.4997 -0.4997 -0.4104 -0.4104 0.1996 0.1996 4.2301 4.2301 6.6694 6.6694 6.9022 6.9022 7.1872 7.1872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3686 0.0304 ( 3739 PWs) bands (ev): -17.4334 -17.4334 -16.8040 -16.8040 -16.0625 -16.0625 -15.9853 -15.9853 -5.5954 -5.5954 -4.7701 -4.7701 -3.3375 -3.3375 -3.2162 -3.2162 -3.1585 -3.1585 -2.3624 -2.3624 -1.1732 -1.1732 -1.0811 -1.0811 -0.6255 -0.6255 -0.5839 -0.5839 -0.3642 -0.3642 -0.0379 -0.0379 4.4252 4.4252 6.3815 6.3815 6.9907 6.9907 7.2686 7.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3686 0.2260 ( 3733 PWs) bands (ev): -17.2948 -17.2948 -16.9793 -16.9793 -16.0497 -16.0497 -15.9817 -15.9817 -5.3631 -5.3631 -4.8939 -4.8939 -3.4045 -3.4045 -3.1920 -3.1920 -2.9800 -2.9800 -2.7909 -2.7909 -0.9240 -0.9240 -0.9096 -0.9096 -0.5889 -0.5889 -0.4778 -0.4778 -0.3896 -0.3896 -0.3071 -0.3071 4.9878 4.9878 6.0261 6.0261 7.2417 7.2417 7.3390 7.3390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3686 0.4216 ( 3733 PWs) bands (ev): -17.1608 -17.1608 -17.1086 -17.1086 -16.0530 -16.0530 -15.9934 -15.9934 -5.1637 -5.1637 -5.1208 -5.1208 -3.3984 -3.3984 -3.2209 -3.2209 -3.0074 -3.0074 -2.6847 -2.6847 -0.8919 -0.8919 -0.7987 -0.7987 -0.5613 -0.5613 -0.5090 -0.5090 -0.4532 -0.4532 -0.3645 -0.3645 5.5760 5.5760 5.7097 5.7097 6.9855 6.9855 7.6300 7.6301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3686-0.9475 ( 3725 PWs) bands (ev): -17.3175 -17.3175 -16.9073 -16.9073 -16.0605 -16.0605 -16.0240 -16.0240 -5.5105 -5.5105 -4.9184 -4.9184 -3.4736 -3.4736 -3.1356 -3.1356 -2.9998 -2.9998 -2.3299 -2.3299 -0.9410 -0.9410 -0.9164 -0.9164 -0.7875 -0.7875 -0.7101 -0.7101 -0.3599 -0.3599 -0.1046 -0.1046 5.1213 5.1213 6.2782 6.2782 6.7979 6.7979 7.1171 7.1171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3686-0.7520 ( 3733 PWs) bands (ev): -17.4324 -17.4324 -16.7343 -16.7343 -16.0727 -16.0727 -16.0519 -16.0519 -5.7691 -5.7691 -4.7559 -4.7559 -3.5406 -3.5406 -3.0377 -3.0377 -2.9161 -2.9161 -2.0140 -2.0140 -1.2624 -1.2624 -1.1848 -1.1848 -0.9307 -0.9307 -0.8117 -0.8117 -0.2479 -0.2479 0.1435 0.1435 4.8090 4.8090 6.5129 6.5129 6.7590 6.7590 6.9873 6.9873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3686-0.5564 ( 3736 PWs) bands (ev): -17.5028 -17.5028 -16.6279 -16.6279 -16.1036 -16.1036 -16.0387 -16.0387 -5.8698 -5.8698 -4.6489 -4.6489 -3.6119 -3.6119 -3.0271 -3.0271 -2.7198 -2.7198 -1.8375 -1.8375 -1.6247 -1.6247 -1.5693 -1.5693 -0.9769 -0.9769 -0.7003 -0.7003 -0.2319 -0.2319 0.2970 0.2970 4.5949 4.5949 6.7121 6.7121 6.8315 6.8315 7.0167 7.0167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3686-0.3608 ( 3735 PWs) bands (ev): -17.5305 -17.5305 -16.6068 -16.6068 -16.1092 -16.1092 -16.0170 -16.0170 -5.8480 -5.8480 -4.6335 -4.6335 -3.6525 -3.6525 -3.0419 -3.0419 -2.7233 -2.7233 -1.7965 -1.7965 -1.7334 -1.7334 -1.6318 -1.6318 -0.9636 -0.9636 -0.5550 -0.5550 -0.3189 -0.3189 0.3177 0.3177 4.3644 4.3644 6.8366 6.8366 6.8852 6.8852 7.1007 7.1007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1992-0.0232 ( 3732 PWs) bands (ev): -17.5624 -17.5624 -16.6733 -16.6733 -16.0577 -16.0577 -15.9625 -15.9625 -5.7617 -5.7617 -4.6626 -4.6626 -3.4895 -3.4895 -3.0621 -3.0621 -3.0308 -3.0308 -1.9854 -1.9854 -1.3965 -1.3965 -1.3809 -1.3809 -0.7112 -0.7112 -0.4898 -0.4898 -0.4159 -0.4159 0.0085 0.0085 3.7029 3.7029 6.6637 6.6637 6.7567 6.7567 7.3985 7.3985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1992 0.1724 ( 3738 PWs) bands (ev): -17.4664 -17.4664 -16.8059 -16.8059 -16.0470 -16.0470 -15.9599 -15.9599 -5.5942 -5.5942 -4.7123 -4.7123 -3.2781 -3.2781 -3.2726 -3.2726 -3.0935 -3.0935 -2.4259 -2.4259 -1.1039 -1.1039 -1.0871 -1.0871 -0.7390 -0.7390 -0.4015 -0.4015 -0.3643 -0.3643 -0.2258 -0.2258 4.1530 4.1530 6.4008 6.4008 6.9495 6.9495 7.4591 7.4591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1992 0.3680 ( 3737 PWs) bands (ev): -17.3004 -17.3004 -16.9742 -16.9742 -16.0538 -16.0538 -15.9764 -15.9764 -5.3699 -5.3699 -4.8806 -4.8806 -3.4014 -3.4014 -3.1624 -3.1624 -2.9940 -2.9940 -2.8296 -2.8296 -0.9302 -0.9302 -0.9139 -0.9139 -0.5697 -0.5697 -0.4412 -0.4412 -0.3923 -0.3923 -0.3370 -0.3370 4.9530 4.9530 6.0249 6.0249 7.2338 7.2338 7.3616 7.3616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1992 0.5636 ( 3741 PWs) bands (ev): -17.1471 -17.1471 -17.0918 -17.0918 -16.0646 -16.0646 -16.0133 -16.0133 -5.1951 -5.1951 -5.1457 -5.1457 -3.5173 -3.5173 -3.2118 -3.2118 -2.9658 -2.9658 -2.6361 -2.6361 -0.9198 -0.9198 -0.8744 -0.8744 -0.6222 -0.6222 -0.5763 -0.5763 -0.2560 -0.2560 -0.2182 -0.2182 5.5699 5.5699 5.7484 5.7484 6.8666 6.8666 7.4871 7.4871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1992-0.8056 ( 3732 PWs) bands (ev): -17.3035 -17.3035 -16.8822 -16.8822 -16.0629 -16.0629 -16.0602 -16.0602 -5.5161 -5.5161 -4.9362 -4.9362 -3.5878 -3.5878 -3.1690 -3.1690 -3.0147 -3.0147 -2.2774 -2.2774 -1.0059 -1.0059 -0.9341 -0.9341 -0.8269 -0.8269 -0.8107 -0.8107 -0.1691 -0.1691 0.0609 0.0609 5.1663 5.1663 6.1901 6.1901 6.9268 6.9268 6.9976 6.9976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1992-0.6100 ( 3734 PWs) bands (ev): -17.4343 -17.4343 -16.7148 -16.7148 -16.0959 -16.0959 -16.0418 -16.0418 -5.7281 -5.7281 -4.7549 -4.7549 -3.5892 -3.5892 -3.1024 -3.1024 -3.0008 -3.0008 -2.0199 -2.0199 -1.3207 -1.3207 -1.2481 -1.2481 -0.9938 -0.9938 -0.6925 -0.6925 -0.1946 -0.1946 0.2486 0.2486 4.7778 4.7778 6.5170 6.5170 6.8867 6.8867 7.0221 7.0221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1992-0.4144 ( 3724 PWs) bands (ev): -17.5318 -17.5318 -16.6187 -16.6187 -16.1025 -16.1025 -16.0097 -16.0097 -5.8209 -5.8209 -4.6493 -4.6493 -3.6430 -3.6430 -3.0538 -3.0538 -2.8164 -2.8164 -1.8302 -1.8302 -1.6162 -1.6162 -1.5851 -1.5851 -0.9513 -0.9513 -0.5534 -0.5534 -0.3374 -0.3374 0.2967 0.2967 4.2722 4.2722 6.8053 6.8053 6.9491 6.9491 7.0993 7.0993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1992-0.2188 ( 3738 PWs) bands (ev): -17.5808 -17.5808 -16.6054 -16.6054 -16.0827 -16.0827 -15.9804 -15.9804 -5.8325 -5.8325 -4.6358 -4.6358 -3.6346 -3.6346 -2.9923 -2.9923 -2.8442 -2.8442 -1.7539 -1.7539 -1.6415 -1.6415 -1.6253 -1.6253 -0.7623 -0.7623 -0.5411 -0.5411 -0.4622 -0.4622 0.2079 0.2079 3.8027 3.8027 6.8124 6.8124 6.8331 6.8331 7.2920 7.2920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0598 0.2376 ( 3742 PWs) bands (ev): -17.3942 -17.3942 -16.8763 -16.8763 -16.0361 -16.0361 -15.9873 -15.9873 -5.5168 -5.5168 -4.7992 -4.7992 -3.3970 -3.3970 -3.1547 -3.1547 -3.0438 -3.0438 -2.5090 -2.5090 -1.0044 -1.0044 -0.9619 -0.9619 -0.7348 -0.7348 -0.4663 -0.4663 -0.4495 -0.4495 -0.2289 -0.2289 4.5839 4.5839 6.3079 6.3079 7.0311 7.0311 7.3652 7.3652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0598 0.4332 ( 3735 PWs) bands (ev): -17.2142 -17.2142 -17.0518 -17.0518 -16.0420 -16.0420 -16.0042 -16.0042 -5.2623 -5.2623 -5.0169 -5.0169 -3.4157 -3.4157 -3.2945 -3.2945 -2.8734 -2.8734 -2.7813 -2.7813 -0.8878 -0.8878 -0.8697 -0.8697 -0.6145 -0.6145 -0.5843 -0.5843 -0.3207 -0.3207 -0.2682 -0.2682 5.3341 5.3341 5.8572 5.8572 7.1744 7.1744 7.3460 7.3460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0598 0.6288 ( 3742 PWs) bands (ev): -17.2191 -17.2191 -17.0070 -17.0070 -16.0515 -16.0515 -16.0365 -16.0365 -5.3273 -5.3273 -5.0414 -5.0414 -3.4980 -3.4980 -3.3022 -3.3022 -2.9449 -2.9449 -2.5418 -2.5418 -0.9260 -0.9260 -0.8571 -0.8571 -0.7507 -0.7507 -0.6432 -0.6432 -0.2209 -0.2209 -0.0930 -0.0930 5.3427 5.3427 5.9745 5.9745 6.9353 6.9353 7.2378 7.2378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0598 0.8244 ( 3743 PWs) bands (ev): -17.3609 -17.3609 -16.8141 -16.8141 -16.0837 -16.0837 -16.0413 -16.0413 -5.6016 -5.6016 -4.8491 -4.8491 -3.5137 -3.5137 -3.1722 -3.1722 -3.1339 -3.1339 -2.1880 -2.1880 -1.2042 -1.2042 -1.0457 -1.0457 -0.7650 -0.7650 -0.6974 -0.6974 -0.2124 -0.2124 0.1276 0.1276 4.9507 4.9507 6.3667 6.3667 6.7860 6.7860 7.1423 7.1423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0598-0.5448 ( 3740 PWs) bands (ev): -17.4710 -17.4710 -16.6733 -16.6733 -16.1088 -16.1088 -16.0253 -16.0253 -5.7715 -5.7715 -4.6985 -4.6985 -3.5500 -3.5500 -3.1919 -3.1919 -2.9168 -2.9168 -1.9396 -1.9396 -1.5771 -1.5771 -1.3791 -1.3791 -0.8492 -0.8492 -0.5369 -0.5369 -0.3154 -0.3154 0.2647 0.2647 4.6235 4.6235 6.6596 6.6596 6.7714 6.7714 7.1726 7.1726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0598-0.3492 ( 3732 PWs) bands (ev): -17.5432 -17.5432 -16.6078 -16.6078 -16.1036 -16.1036 -16.0060 -16.0060 -5.8535 -5.8535 -4.6337 -4.6337 -3.6240 -3.6240 -3.0454 -3.0454 -2.7160 -2.7160 -1.7945 -1.7945 -1.7863 -1.7863 -1.5946 -1.5946 -0.8798 -0.8798 -0.5255 -0.5255 -0.3746 -0.3746 0.2769 0.2769 4.2287 4.2287 6.7965 6.7965 6.8571 6.8571 7.1584 7.1584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0598-0.1536 ( 3738 PWs) bands (ev): -17.5632 -17.5632 -16.6264 -16.6264 -16.0751 -16.0751 -15.9920 -15.9920 -5.8558 -5.8558 -4.6479 -4.6479 -3.5652 -3.5652 -3.0103 -3.0103 -2.8030 -2.8030 -1.8200 -1.8200 -1.6388 -1.6388 -1.4228 -1.4228 -0.8439 -0.8439 -0.7037 -0.7037 -0.3130 -0.3130 0.1649 0.1649 3.9331 3.9331 6.7673 6.7673 6.7959 6.7959 7.1651 7.1651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0598 0.0420 ( 3733 PWs) bands (ev): -17.5151 -17.5151 -16.7233 -16.7233 -16.0466 -16.0466 -15.9854 -15.9854 -5.7416 -5.7416 -4.6999 -4.6999 -3.4469 -3.4469 -3.0603 -3.0603 -2.9975 -2.9975 -2.1089 -2.1089 -1.2644 -1.2644 -1.1608 -1.1608 -0.8539 -0.8539 -0.6229 -0.6229 -0.3424 -0.3424 -0.0379 -0.0379 4.0350 4.0350 6.5955 6.5955 6.7916 6.7916 7.2732 7.2732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1095 0.3796 ( 3732 PWs) bands (ev): -17.3568 -17.3568 -16.8839 -16.8839 -16.0420 -16.0420 -16.0181 -16.0181 -5.5161 -5.5161 -4.8607 -4.8607 -3.4268 -3.4268 -3.2144 -3.2144 -3.0142 -3.0142 -2.4050 -2.4050 -1.0070 -1.0070 -0.9004 -0.9004 -0.7546 -0.7546 -0.7314 -0.7314 -0.3109 -0.3109 -0.0932 -0.0932 4.8365 4.8365 6.3018 6.3018 6.9441 6.9441 7.2357 7.2357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1095 0.5752 ( 3736 PWs) bands (ev): -17.1714 -17.1714 -17.0499 -17.0499 -16.0518 -16.0518 -16.0419 -16.0419 -5.2660 -5.2660 -5.0994 -5.0994 -3.4500 -3.4500 -3.4032 -3.4032 -2.8718 -2.8718 -2.6682 -2.6682 -0.9270 -0.9270 -0.8729 -0.8729 -0.6768 -0.6768 -0.6310 -0.6310 -0.1647 -0.1647 -0.0957 -0.0957 5.4659 5.4659 5.8168 5.8168 7.0349 7.0349 7.1276 7.1276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1095 0.7708 ( 3736 PWs) bands (ev): -17.2142 -17.2142 -16.9762 -16.9762 -16.0740 -16.0740 -16.0490 -16.0490 -5.3697 -5.3697 -5.0458 -5.0458 -3.4740 -3.4740 -3.3941 -3.3941 -2.9953 -2.9953 -2.5283 -2.5283 -1.0231 -1.0231 -0.9163 -0.9163 -0.6585 -0.6585 -0.5544 -0.5544 -0.1677 -0.1677 0.0088 0.0088 5.3352 5.3352 5.9636 5.9636 6.8831 6.8831 7.1010 7.1010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1095 0.9664 ( 3747 PWs) bands (ev): -17.3639 -17.3639 -16.8041 -16.8041 -16.0955 -16.0955 -16.0346 -16.0346 -5.5999 -5.5999 -4.8403 -4.8403 -3.4012 -3.4012 -3.3029 -3.3029 -3.1979 -3.1979 -2.1887 -2.1887 -1.2800 -1.2800 -1.0609 -1.0609 -0.7596 -0.7596 -0.5099 -0.5099 -0.2818 -0.2818 0.1526 0.1526 4.9255 4.9255 6.3848 6.3848 6.7526 6.7526 7.1919 7.1919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1095-0.4028 ( 3741 PWs) bands (ev): -17.4862 -17.4862 -16.6799 -16.6799 -16.0915 -16.0915 -16.0188 -16.0188 -5.7899 -5.7899 -4.6962 -4.6962 -3.5193 -3.5193 -3.1438 -3.1438 -2.8955 -2.8955 -1.9584 -1.9584 -1.5288 -1.5288 -1.3058 -1.3058 -0.8270 -0.8270 -0.6794 -0.6794 -0.2794 -0.2794 0.2003 0.2003 4.4699 4.4699 6.6881 6.6881 6.7441 6.7441 7.1484 7.1484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1095-0.2072 ( 3743 PWs) bands (ev): -17.5612 -17.5612 -16.6226 -16.6226 -16.0664 -16.0664 -16.0099 -16.0099 -5.9261 -5.9261 -4.6447 -4.6447 -3.5239 -3.5239 -2.9273 -2.9273 -2.7017 -2.7017 -1.7825 -1.7825 -1.5984 -1.5984 -1.4184 -1.4184 -0.9555 -0.9555 -0.7964 -0.7964 -0.3041 -0.3041 0.1474 0.1474 4.0371 4.0371 6.6882 6.6882 6.8281 6.8281 6.9888 6.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1095-0.0116 ( 3743 PWs) bands (ev): -17.5682 -17.5682 -16.6436 -16.6436 -16.0395 -16.0395 -16.0087 -16.0087 -5.9328 -5.9328 -4.6593 -4.6593 -3.4623 -3.4623 -2.8777 -2.8777 -2.7632 -2.7632 -1.8213 -1.8213 -1.3842 -1.3842 -1.2726 -1.2726 -1.1018 -1.1018 -0.6948 -0.6948 -0.4219 -0.4219 0.0317 0.0317 3.9044 3.9044 6.6353 6.6353 6.7746 6.7746 6.9831 6.9831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1095 0.1840 ( 3745 PWs) bands (ev): -17.4974 -17.4974 -16.7384 -16.7384 -16.0315 -16.0315 -16.0102 -16.0102 -5.7739 -5.7739 -4.7209 -4.7209 -3.4228 -3.4228 -3.0180 -3.0180 -2.9076 -2.9076 -2.1039 -2.1039 -1.1155 -1.1155 -1.0892 -1.0892 -1.0118 -1.0118 -0.6055 -0.6055 -0.4700 -0.4700 -0.0702 -0.0702 4.2238 4.2238 6.6114 6.6114 6.7425 6.7425 7.1199 7.1199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2788 0.5216 ( 3737 PWs) bands (ev): -17.3170 -17.3170 -16.8742 -16.8742 -16.0710 -16.0710 -16.0438 -16.0438 -5.5206 -5.5206 -4.9106 -4.9106 -3.5188 -3.5188 -3.2266 -3.2266 -3.0718 -3.0718 -2.2991 -2.2991 -1.0870 -1.0870 -0.9590 -0.9590 -0.7449 -0.7449 -0.7182 -0.7182 -0.2035 -0.2035 0.0595 0.0595 5.0648 5.0648 6.2515 6.2515 6.8387 6.8387 7.1375 7.1375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2788 0.7172 ( 3729 PWs) bands (ev): -17.1512 -17.1512 -17.0371 -17.0371 -16.0686 -16.0686 -16.0595 -16.0595 -5.2880 -5.2880 -5.1356 -5.1356 -3.4959 -3.4959 -3.4275 -3.4275 -2.8699 -2.8699 -2.6363 -2.6363 -0.9600 -0.9600 -0.9206 -0.9206 -0.6227 -0.6227 -0.6158 -0.6158 -0.0974 -0.0974 -0.0166 -0.0166 5.5020 5.5020 5.7990 5.7990 6.9289 6.9289 7.0286 7.0286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2788 0.9128 ( 3740 PWs) bands (ev): -17.2079 -17.2079 -16.9811 -16.9811 -16.0712 -16.0712 -16.0541 -16.0541 -5.3634 -5.3634 -5.0583 -5.0583 -3.5125 -3.5125 -3.3729 -3.3729 -2.9660 -2.9660 -2.5159 -2.5159 -0.9962 -0.9962 -0.9204 -0.9204 -0.6504 -0.6504 -0.6379 -0.6379 -0.1367 -0.1367 0.0169 0.0169 5.3580 5.3580 5.9527 5.9527 6.8935 6.8935 7.0821 7.0821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2788 1.1084 ( 3735 PWs) bands (ev): -17.3674 -17.3674 -16.8249 -16.8249 -16.0683 -16.0683 -16.0397 -16.0397 -5.6047 -5.6047 -4.8458 -4.8458 -3.5100 -3.5100 -3.1526 -3.1526 -3.0597 -3.0597 -2.2079 -2.2079 -1.1354 -1.1354 -0.9969 -0.9969 -0.8067 -0.8067 -0.7597 -0.7597 -0.2350 -0.2350 0.0685 0.0685 4.9119 4.9119 6.3836 6.3836 6.8079 6.8079 7.1220 7.1220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2788-0.2608 ( 3743 PWs) bands (ev): -17.4907 -17.4907 -16.7031 -16.7031 -16.0541 -16.0541 -16.0327 -16.0327 -5.8565 -5.8565 -4.7103 -4.7103 -3.4490 -3.4490 -2.9856 -2.9856 -2.8060 -2.8060 -1.9790 -1.9790 -1.2880 -1.2880 -1.1340 -1.1340 -1.0156 -1.0156 -0.8053 -0.8053 -0.3654 -0.3654 0.0626 0.0626 4.4592 4.4592 6.6350 6.6350 6.6987 6.6987 6.9527 6.9527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2788-0.0652 ( 3745 PWs) bands (ev): -17.5529 -17.5529 -16.6403 -16.6403 -16.0436 -16.0436 -16.0303 -16.0303 -6.0110 -6.0110 -4.6595 -4.6595 -3.3990 -3.3990 -2.8023 -2.8023 -2.6500 -2.6500 -1.7917 -1.7917 -1.4452 -1.4452 -1.2233 -1.2233 -1.1099 -1.1099 -0.7467 -0.7467 -0.5522 -0.5522 0.0472 0.0472 4.1747 4.1747 6.5817 6.5817 6.6993 6.6993 6.8460 6.8460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2788 0.1304 ( 3745 PWs) bands (ev): -17.5401 -17.5401 -16.6533 -16.6533 -16.0458 -16.0458 -16.0309 -16.0309 -5.9778 -5.9778 -4.6687 -4.6687 -3.4100 -3.4100 -2.8502 -2.8502 -2.6799 -2.6799 -1.8411 -1.8411 -1.4000 -1.4000 -1.2054 -1.2054 -1.0948 -1.0948 -0.7744 -0.7744 -0.4923 -0.4923 0.0508 0.0508 4.2367 4.2367 6.5996 6.5996 6.7101 6.7101 6.8582 6.8582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2788 0.3260 ( 3737 PWs) bands (ev): -17.4553 -17.4553 -16.7383 -16.7383 -16.0593 -16.0593 -16.0342 -16.0342 -5.7768 -5.7768 -4.7450 -4.7450 -3.4724 -3.4724 -3.0493 -3.0493 -2.8955 -2.8955 -2.0520 -2.0520 -1.2346 -1.2346 -1.0903 -1.0903 -0.9492 -0.9492 -0.8037 -0.8037 -0.3133 -0.3133 0.0681 0.0681 4.6029 4.6029 6.5831 6.5831 6.7299 6.7299 7.0192 7.0192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5678-0.1884 ( 3740 PWs) bands (ev): -17.3163 -17.3163 -16.8574 -16.8574 -16.0868 -16.0868 -16.0437 -16.0437 -5.5267 -5.5267 -4.9193 -4.9193 -3.5151 -3.5151 -3.2698 -3.2698 -3.0944 -3.0944 -2.3081 -2.3081 -1.1073 -1.1073 -0.9486 -0.9486 -0.8577 -0.8577 -0.6423 -0.6423 -0.1670 -0.1670 0.1429 0.1429 5.0802 5.0802 6.1901 6.1901 6.8667 6.8667 7.0908 7.0908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5678 0.0072 ( 3740 PWs) bands (ev): -17.1755 -17.1755 -17.0267 -17.0267 -16.0727 -16.0727 -16.0398 -16.0398 -5.3054 -5.3054 -5.0986 -5.0986 -3.4716 -3.4716 -3.4073 -3.4073 -2.8532 -2.8532 -2.6793 -2.6793 -0.9622 -0.9622 -0.8420 -0.8420 -0.7621 -0.7621 -0.5814 -0.5814 -0.1372 -0.1372 -0.0099 -0.0099 5.4561 5.4561 5.7991 5.7991 6.8891 6.8891 7.1726 7.1726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5678 0.2028 ( 3729 PWs) bands (ev): -17.2064 -17.2064 -17.0163 -17.0163 -16.0619 -16.0619 -16.0310 -16.0310 -5.3142 -5.3142 -5.0651 -5.0651 -3.5377 -3.5377 -3.2425 -3.2425 -2.9612 -2.9612 -2.5186 -2.5186 -0.9365 -0.9365 -0.8557 -0.8557 -0.7463 -0.7463 -0.6258 -0.6258 -0.2250 -0.2250 -0.1082 -0.1082 5.4018 5.4018 5.9526 5.9526 6.8625 6.8625 7.2846 7.2846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5678 0.3984 ( 3731 PWs) bands (ev): -17.3670 -17.3670 -16.8546 -16.8546 -16.0613 -16.0613 -16.0215 -16.0215 -5.6183 -5.6183 -4.8564 -4.8564 -3.4186 -3.4186 -3.1228 -3.1228 -2.9403 -2.9403 -2.2432 -2.2432 -1.0051 -1.0051 -0.9139 -0.9139 -0.8132 -0.8132 -0.7510 -0.7510 -0.4351 -0.4351 -0.0932 -0.0932 4.9798 4.9798 6.4188 6.4188 6.7481 6.7481 7.0006 7.0006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5678-0.9707 ( 3740 PWs) bands (ev): -17.4797 -17.4797 -16.7193 -16.7193 -16.0657 -16.0657 -16.0220 -16.0220 -5.9044 -5.9044 -4.7239 -4.7239 -3.3394 -3.3394 -2.9672 -2.9672 -2.7236 -2.7236 -1.9860 -1.9860 -1.2951 -1.2951 -0.9772 -0.9772 -0.9482 -0.9482 -0.7598 -0.7598 -0.6340 -0.6340 -0.0139 -0.0139 4.6190 4.6190 6.5796 6.5796 6.6516 6.6516 6.7854 6.7854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5678-0.7751 ( 3750 PWs) bands (ev): -17.5266 -17.5266 -16.6432 -16.6432 -16.0675 -16.0675 -16.0377 -16.0377 -6.0276 -6.0276 -4.6585 -4.6585 -3.3946 -3.3946 -2.8068 -2.8068 -2.5896 -2.5896 -1.8134 -1.8134 -1.5352 -1.5352 -1.2529 -1.2529 -1.0340 -1.0340 -0.8452 -0.8452 -0.4884 -0.4884 0.0981 0.0981 4.4792 4.4792 6.5306 6.5306 6.6112 6.6112 6.8623 6.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5678-0.5795 ( 3746 PWs) bands (ev): -17.5061 -17.5061 -16.6458 -16.6458 -16.0730 -16.0730 -16.0522 -16.0522 -5.9494 -5.9494 -4.6601 -4.6601 -3.5000 -3.5000 -2.9141 -2.9141 -2.6560 -2.6560 -1.8465 -1.8465 -1.5131 -1.5131 -1.4090 -1.4090 -1.0000 -1.0000 -0.8396 -0.8396 -0.3070 -0.3070 0.1843 0.1843 4.5882 4.5882 6.5931 6.5931 6.7201 6.7201 6.8986 6.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5678-0.3839 ( 3737 PWs) bands (ev): -17.4304 -17.4304 -16.7232 -16.7232 -16.0882 -16.0882 -16.0478 -16.0478 -5.7463 -5.7463 -4.7538 -4.7538 -3.5725 -3.5725 -3.0820 -3.0820 -2.9652 -2.9652 -2.0058 -2.0058 -1.3264 -1.3264 -1.2371 -1.2371 -0.9222 -0.9222 -0.7536 -0.7536 -0.2061 -0.2061 0.2069 0.2069 4.8149 4.8149 6.5173 6.5173 6.7856 6.7856 7.0458 7.0458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3985-0.0464 ( 3749 PWs) bands (ev): -17.3557 -17.3557 -16.8503 -16.8503 -16.0799 -16.0799 -16.0116 -16.0116 -5.5292 -5.5292 -4.8708 -4.8708 -3.3667 -3.3667 -3.3042 -3.3042 -3.1376 -3.1376 -2.4203 -2.4203 -1.1072 -1.1072 -1.0275 -1.0275 -0.7122 -0.7122 -0.5475 -0.5475 -0.3023 -0.3023 0.0714 0.0714 4.8464 4.8464 6.2141 6.2141 7.0194 7.0194 7.1080 7.1080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3985 0.1492 ( 3727 PWs) bands (ev): -17.2182 -17.2182 -17.0285 -17.0285 -16.0639 -16.0639 -16.0012 -16.0012 -5.3011 -5.3011 -5.0114 -5.0114 -3.4638 -3.4638 -3.2485 -3.2485 -2.8647 -2.8647 -2.8304 -2.8304 -0.9452 -0.9452 -0.8992 -0.8992 -0.5822 -0.5822 -0.5129 -0.5129 -0.3093 -0.3093 -0.1992 -0.1992 5.3115 5.3115 5.8507 5.8507 6.9896 6.9896 7.4427 7.4427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3985 0.3448 ( 3729 PWs) bands (ev): -17.2105 -17.2105 -17.0456 -17.0456 -16.0619 -16.0619 -15.9982 -15.9982 -5.2736 -5.2736 -5.0591 -5.0591 -3.4201 -3.4201 -3.1352 -3.1352 -3.0887 -3.0887 -2.5633 -2.5633 -0.9014 -0.9014 -0.8177 -0.8177 -0.5884 -0.5884 -0.5549 -0.5549 -0.4616 -0.4616 -0.2966 -0.2966 5.4487 5.4487 5.9184 5.9184 6.8525 6.8525 7.4675 7.4675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3985 0.5404 ( 3746 PWs) bands (ev): -17.3634 -17.3634 -16.8641 -16.8641 -16.0686 -16.0686 -16.0102 -16.0102 -5.6244 -5.6244 -4.8620 -4.8620 -3.3175 -3.3175 -3.1846 -3.1846 -2.9136 -2.9136 -2.2539 -2.2539 -1.0320 -1.0320 -0.8044 -0.8044 -0.7577 -0.7577 -0.7158 -0.7158 -0.5842 -0.5842 -0.1451 -0.1451 5.0355 5.0355 6.4472 6.4472 6.6671 6.6671 6.9619 6.9619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3985-0.8287 ( 3755 PWs) bands (ev): -17.4649 -17.4649 -16.7129 -16.7129 -16.0712 -16.0712 -16.0399 -16.0399 -5.8866 -5.8866 -4.7231 -4.7231 -3.4294 -3.4294 -2.9578 -2.9578 -2.7496 -2.7496 -1.9634 -1.9634 -1.3068 -1.3068 -1.1351 -1.1351 -0.9435 -0.9435 -0.8500 -0.8500 -0.4203 -0.4203 0.0651 0.0651 4.7464 4.7464 6.5361 6.5361 6.6700 6.6700 6.8387 6.8387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3985-0.6331 ( 3747 PWs) bands (ev): -17.5086 -17.5086 -16.6287 -16.6287 -16.0766 -16.0766 -16.0619 -16.0619 -5.9616 -5.9616 -4.6421 -4.6421 -3.5328 -3.5328 -2.9038 -2.9038 -2.6123 -2.6123 -1.8190 -1.8190 -1.5579 -1.5579 -1.5217 -1.5217 -1.0353 -1.0353 -0.8262 -0.8262 -0.2726 -0.2726 0.2316 0.2316 4.6369 4.6369 6.6580 6.6580 6.7011 6.7011 6.8874 6.8874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3985-0.4376 ( 3737 PWs) bands (ev): -17.5007 -17.5007 -16.6288 -16.6288 -16.1001 -16.1001 -16.0441 -16.0441 -5.8733 -5.8733 -4.6504 -4.6504 -3.6185 -3.6185 -3.0089 -3.0089 -2.7245 -2.7245 -1.8383 -1.8383 -1.5670 -1.5670 -1.5603 -1.5603 -1.0486 -1.0486 -0.7153 -0.7153 -0.2161 -0.2161 0.3006 0.3006 4.6140 4.6140 6.7592 6.7592 6.8284 6.8284 6.9512 6.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3985-0.2420 ( 3740 PWs) bands (ev): -17.4493 -17.4493 -16.7084 -16.7084 -16.0985 -16.0985 -16.0260 -16.0260 -5.7145 -5.7145 -4.7479 -4.7479 -3.5586 -3.5586 -3.1434 -3.1434 -3.0352 -3.0352 -2.0452 -2.0452 -1.3560 -1.3560 -1.2680 -1.2680 -0.9375 -0.9375 -0.6139 -0.6139 -0.2486 -0.2486 0.2494 0.2494 4.6417 4.6417 6.5432 6.5432 6.9769 6.9769 7.0216 7.0216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2292 0.0956 ( 3741 PWs) bands (ev): -17.3937 -17.3937 -16.8595 -16.8595 -16.0562 -16.0562 -15.9829 -15.9829 -5.5237 -5.5237 -4.8008 -4.8008 -3.3508 -3.3508 -3.1917 -3.1917 -3.1455 -3.1455 -2.5115 -2.5115 -1.0740 -1.0740 -1.0141 -1.0141 -0.6201 -0.6201 -0.5486 -0.5486 -0.3580 -0.3580 -0.1319 -0.1319 4.5788 4.5788 6.2722 6.2722 7.0764 7.0764 7.2836 7.2836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2292 0.2912 ( 3727 PWs) bands (ev): -17.2367 -17.2367 -17.0408 -17.0408 -16.0495 -16.0495 -15.9836 -15.9836 -5.2798 -5.2798 -4.9659 -4.9659 -3.4110 -3.4110 -3.1936 -3.1936 -2.9035 -2.9035 -2.8854 -2.8854 -0.8936 -0.8936 -0.8586 -0.8586 -0.5442 -0.5442 -0.4647 -0.4647 -0.4340 -0.4340 -0.3687 -0.3687 5.2244 5.2244 5.8857 5.8857 7.1795 7.1795 7.4901 7.4901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2292 0.4868 ( 3728 PWs) bands (ev): -17.2170 -17.2170 -17.0411 -17.0411 -16.0557 -16.0557 -16.0017 -16.0017 -5.2797 -5.2797 -5.0483 -5.0483 -3.4118 -3.4118 -3.2140 -3.2140 -3.0146 -3.0146 -2.5706 -2.5706 -0.9056 -0.9056 -0.8130 -0.8130 -0.6082 -0.6082 -0.5800 -0.5800 -0.4386 -0.4386 -0.2835 -0.2835 5.4161 5.4161 5.9354 5.9354 6.8899 6.8899 7.4511 7.4511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2292 0.6824 ( 3734 PWs) bands (ev): -17.3608 -17.3608 -16.8443 -16.8443 -16.0621 -16.0621 -16.0369 -16.0369 -5.6126 -5.6126 -4.8601 -4.8601 -3.5003 -3.5003 -3.0890 -3.0890 -2.9871 -2.9871 -2.2134 -2.2134 -1.0102 -1.0102 -0.9677 -0.9677 -0.8819 -0.8819 -0.7656 -0.7656 -0.3157 -0.3157 -0.0157 -0.0157 4.9983 4.9983 6.3748 6.3748 6.8059 6.8059 7.0087 7.0087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2292-0.6868 ( 3743 PWs) bands (ev): -17.4607 -17.4607 -16.6901 -16.6901 -16.0843 -16.0843 -16.0497 -16.0497 -5.8201 -5.8201 -4.7120 -4.7120 -3.5609 -3.5609 -3.0348 -3.0348 -2.8517 -2.8517 -1.9382 -1.9382 -1.3973 -1.3973 -1.3210 -1.3210 -0.9477 -0.9477 -0.7896 -0.7896 -0.2300 -0.2300 0.2080 0.2080 4.7349 4.7349 6.5860 6.5860 6.7486 6.7486 7.0018 7.0018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2292-0.4912 ( 3734 PWs) bands (ev): -17.5168 -17.5168 -16.6111 -16.6111 -16.1089 -16.1089 -16.0316 -16.0316 -5.8727 -5.8727 -4.6328 -4.6328 -3.6366 -3.6366 -3.0230 -3.0230 -2.6808 -2.6808 -1.8071 -1.8071 -1.7002 -1.7002 -1.6465 -1.6465 -0.9825 -0.9825 -0.6492 -0.6492 -0.2512 -0.2512 0.3194 0.3194 4.5199 4.5199 6.7689 6.7689 6.8718 6.8718 7.0358 7.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2292-0.2956 ( 3737 PWs) bands (ev): -17.5297 -17.5297 -16.6191 -16.6191 -16.1045 -16.1045 -16.0100 -16.0100 -5.8245 -5.8245 -4.6477 -4.6477 -3.6334 -3.6334 -3.0693 -3.0693 -2.7955 -2.7955 -1.8325 -1.8325 -1.6864 -1.6864 -1.5487 -1.5487 -0.9324 -0.9324 -0.5174 -0.5174 -0.3610 -0.3610 0.2935 0.2935 4.2968 4.2968 6.8018 6.8018 6.9024 6.9024 7.1287 7.1287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2292-0.1000 ( 3737 PWs) bands (ev): -17.4919 -17.4919 -16.7084 -16.7084 -16.0794 -16.0794 -15.9929 -15.9929 -5.7127 -5.7127 -4.7177 -4.7177 -3.4632 -3.4632 -3.1786 -3.1786 -3.0510 -3.0510 -2.0897 -2.0897 -1.3965 -1.3965 -1.2454 -1.2454 -0.7502 -0.7502 -0.5329 -0.5329 -0.3965 -0.3965 0.1313 0.1313 4.2503 4.2503 6.5811 6.5811 6.9087 6.9087 7.2169 7.2169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0897-0.3564 ( 3758 PWs) bands (ev): -17.1391 -17.1391 -17.1391 -17.1391 -16.0179 -16.0179 -16.0179 -16.0179 -5.1294 -5.1294 -5.1294 -5.1294 -3.3518 -3.3518 -3.3518 -3.3518 -2.8202 -2.8202 -2.8202 -2.8202 -0.8658 -0.8658 -0.8658 -0.8658 -0.5353 -0.5353 -0.5353 -0.5353 -0.3966 -0.3966 -0.3966 -0.3966 5.6231 5.6231 5.6231 5.6231 7.3004 7.3004 7.3004 7.3004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0897-0.1608 ( 3731 PWs) bands (ev): -17.3096 -17.3096 -16.9466 -16.9466 -16.0325 -16.0325 -16.0175 -16.0175 -5.4201 -5.4201 -4.9136 -4.9136 -3.4115 -3.4115 -3.2585 -3.2585 -2.9745 -2.9745 -2.5292 -2.5292 -0.9441 -0.9441 -0.8705 -0.8705 -0.6986 -0.6986 -0.6731 -0.6731 -0.3449 -0.3449 -0.1764 -0.1764 5.0101 5.0101 6.1683 6.1683 7.0281 7.0281 7.2872 7.2872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0897 0.0348 ( 3730 PWs) bands (ev): -17.4335 -17.4335 -16.7698 -16.7698 -16.0660 -16.0660 -16.0190 -16.0190 -5.6796 -5.6796 -4.7709 -4.7709 -3.4571 -3.4571 -3.1518 -3.1518 -3.0305 -3.0305 -2.1579 -2.1579 -1.2472 -1.2472 -1.0310 -1.0310 -0.8398 -0.8398 -0.7404 -0.7404 -0.2708 -0.2708 0.0680 0.0680 4.5838 4.5838 6.5102 6.5102 6.8199 6.8199 7.1643 7.1643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0897 0.2304 ( 3738 PWs) bands (ev): -17.5039 -17.5039 -16.6469 -16.6469 -16.1025 -16.1025 -16.0184 -16.0184 -5.8246 -5.8246 -4.6663 -4.6663 -3.5605 -3.5605 -3.1212 -3.1212 -2.8103 -2.8103 -1.8874 -1.8874 -1.6578 -1.6578 -1.4503 -1.4503 -0.8253 -0.8253 -0.6250 -0.6250 -0.3025 -0.3025 0.2491 0.2491 4.4542 4.4542 6.7151 6.7151 6.7703 6.7703 7.1577 7.1577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0897-1.1388 ( 3736 PWs) bands (ev): -17.5261 -17.5261 -16.6032 -16.6032 -16.1186 -16.1186 -16.0175 -16.0175 -5.8639 -5.8639 -4.6249 -4.6249 -3.6309 -3.6309 -3.0588 -3.0588 -2.6370 -2.6370 -1.8616 -1.8616 -1.8002 -1.8002 -1.7093 -1.7093 -0.8252 -0.8252 -0.4610 -0.4610 -0.4170 -0.4170 0.3132 0.3132 4.4608 4.4608 6.6839 6.6839 6.8794 6.8794 7.1992 7.1992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2591-0.2144 ( 3734 PWs) bands (ev): -17.1462 -17.1462 -17.1097 -17.1097 -16.0451 -16.0451 -16.0139 -16.0139 -5.1846 -5.1846 -5.1157 -5.1157 -3.4381 -3.4381 -3.3195 -3.3195 -2.8457 -2.8457 -2.7681 -2.7681 -0.8779 -0.8779 -0.8600 -0.8600 -0.6445 -0.6445 -0.6060 -0.6060 -0.2596 -0.2596 -0.2450 -0.2450 5.5742 5.5742 5.6819 5.6819 7.0757 7.0757 7.3732 7.3732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2591-0.0188 ( 3731 PWs) bands (ev): -17.3000 -17.3000 -16.9179 -16.9179 -16.0672 -16.0672 -16.0203 -16.0203 -5.4479 -5.4479 -4.9290 -4.9290 -3.4026 -3.4026 -3.3247 -3.3247 -3.0710 -3.0710 -2.4953 -2.4953 -1.0561 -1.0561 -0.8516 -0.8516 -0.7964 -0.7964 -0.5564 -0.5564 -0.2504 -0.2504 -0.0143 -0.0143 5.0401 5.0401 6.1226 6.1226 6.9803 6.9803 7.1840 7.1840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2591 0.1768 ( 3739 PWs) bands (ev): -17.4158 -17.4158 -16.7530 -16.7530 -16.0965 -16.0965 -16.0237 -16.0237 -5.6622 -5.6622 -4.7815 -4.7815 -3.4165 -3.4165 -3.3054 -3.3054 -3.1044 -3.1044 -2.1221 -2.1221 -1.3657 -1.3657 -1.1218 -1.1218 -0.8386 -0.8386 -0.4931 -0.4931 -0.3203 -0.3203 0.1866 0.1866 4.7282 4.7282 6.4822 6.4822 6.8180 6.8180 7.1758 7.1758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2591 0.3724 ( 3740 PWs) bands (ev): -17.4921 -17.4921 -16.6451 -16.6451 -16.1107 -16.1107 -16.0264 -16.0264 -5.8186 -5.8186 -4.6674 -4.6674 -3.5858 -3.5858 -3.1272 -3.1272 -2.8124 -2.8124 -1.8778 -1.8778 -1.6603 -1.6603 -1.4959 -1.4959 -0.8539 -0.8539 -0.5920 -0.5920 -0.2944 -0.2944 0.2838 0.2838 4.5812 4.5812 6.6856 6.6856 6.7905 6.7905 7.1542 7.1542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2591-0.9968 ( 3735 PWs) bands (ev): -17.5266 -17.5266 -16.6140 -16.6140 -16.0968 -16.0968 -16.0309 -16.0309 -5.9194 -5.9194 -4.6325 -4.6325 -3.5742 -3.5742 -2.9740 -2.9740 -2.6201 -2.6201 -1.8001 -1.8001 -1.7166 -1.7166 -1.6121 -1.6121 -0.8668 -0.8668 -0.7895 -0.7895 -0.2608 -0.2608 0.2602 0.2602 4.4517 4.4517 6.6397 6.6397 6.8736 6.8736 6.9990 6.9990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2591-0.8012 ( 3742 PWs) bands (ev): -17.5097 -17.5097 -16.6675 -16.6675 -16.0645 -16.0645 -16.0337 -16.0337 -5.9007 -5.9007 -4.6808 -4.6808 -3.4796 -3.4796 -2.9592 -2.9592 -2.7469 -2.7469 -1.9012 -1.9012 -1.4264 -1.4264 -1.2758 -1.2758 -0.9865 -0.9865 -0.8229 -0.8229 -0.3238 -0.3238 0.1259 0.1259 4.4150 4.4150 6.6405 6.6405 6.7240 6.7240 6.9490 6.9490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2591-0.6056 ( 3740 PWs) bands (ev): -17.4311 -17.4311 -16.7957 -16.7957 -16.0421 -16.0421 -16.0242 -16.0242 -5.7110 -5.7110 -4.7847 -4.7847 -3.3949 -3.3949 -3.0958 -3.0958 -2.8911 -2.8911 -2.1805 -2.1805 -1.0490 -1.0490 -0.9866 -0.9866 -0.8995 -0.8995 -0.7267 -0.7267 -0.4658 -0.4658 -0.0749 -0.0749 4.6530 4.6530 6.5445 6.5445 6.7430 6.7430 7.0155 7.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2591-0.4100 ( 3735 PWs) bands (ev): -17.2916 -17.2916 -16.9680 -16.9680 -16.0385 -16.0385 -16.0119 -16.0119 -5.4018 -5.4018 -4.9466 -4.9466 -3.3595 -3.3595 -3.2753 -3.2753 -2.9587 -2.9587 -2.5020 -2.5020 -0.9451 -0.9451 -0.8151 -0.8151 -0.6690 -0.6690 -0.6023 -0.6023 -0.4830 -0.4830 -0.2417 -0.2417 5.1427 5.1427 6.1589 6.1589 6.9225 6.9225 7.3037 7.3037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4284-0.0724 ( 3742 PWs) bands (ev): -17.1240 -17.1240 -17.0868 -17.0868 -16.0680 -16.0680 -16.0375 -16.0375 -5.2265 -5.2265 -5.1617 -5.1617 -3.5121 -3.5121 -3.3615 -3.3615 -2.8011 -2.8011 -2.7304 -2.7304 -0.9437 -0.9437 -0.8418 -0.8418 -0.7402 -0.7402 -0.5831 -0.5831 -0.1366 -0.1366 -0.0678 -0.0678 5.6131 5.6131 5.6688 5.6688 6.8850 6.8850 7.2365 7.2365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4284 0.1232 ( 3740 PWs) bands (ev): -17.2720 -17.2720 -16.9111 -16.9111 -16.0827 -16.0827 -16.0427 -16.0427 -5.4550 -5.4550 -4.9791 -4.9791 -3.4815 -3.4815 -3.3487 -3.3487 -3.0390 -3.0390 -2.4321 -2.4321 -1.0457 -1.0457 -0.8743 -0.8743 -0.8407 -0.8407 -0.6132 -0.6132 -0.1567 -0.1567 0.1004 0.1004 5.1890 5.1890 6.0612 6.0612 6.8810 6.8810 7.0981 7.0981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4284 0.3187 ( 3739 PWs) bands (ev): -17.3959 -17.3959 -16.7627 -16.7627 -16.0899 -16.0899 -16.0461 -16.0461 -5.6717 -5.6717 -4.8041 -4.8041 -3.5669 -3.5669 -3.1131 -3.1131 -3.0746 -3.0746 -2.0909 -2.0909 -1.2518 -1.2518 -1.1402 -1.1402 -0.8980 -0.8980 -0.7150 -0.7150 -0.1893 -0.1893 0.1960 0.1960 4.8973 4.8973 6.4236 6.4236 6.8200 6.8200 7.0739 7.0739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4284 0.5143 ( 3741 PWs) bands (ev): -17.4861 -17.4861 -16.6640 -16.6640 -16.0789 -16.0789 -16.0515 -16.0515 -5.8895 -5.8895 -4.6806 -4.6806 -3.5349 -3.5349 -2.9765 -2.9765 -2.7443 -2.7443 -1.8865 -1.8865 -1.4609 -1.4609 -1.3813 -1.3813 -0.9742 -0.9742 -0.8191 -0.8191 -0.2633 -0.2633 0.2002 0.2002 4.6581 4.6581 6.6129 6.6129 6.7258 6.7258 6.9477 6.9477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4284-0.8548 ( 3751 PWs) bands (ev): -17.5269 -17.5269 -16.6351 -16.6351 -16.0675 -16.0675 -16.0447 -16.0447 -6.0222 -6.0222 -4.6503 -4.6503 -3.4261 -3.4261 -2.8173 -2.8173 -2.5788 -2.5788 -1.8021 -1.8021 -1.5590 -1.5590 -1.3422 -1.3422 -1.0340 -1.0340 -0.8523 -0.8523 -0.4226 -0.4226 0.1320 0.1320 4.4925 4.4925 6.5376 6.5376 6.6512 6.6512 6.8674 6.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4284-0.6592 ( 3744 PWs) bands (ev): -17.5031 -17.5031 -16.6859 -16.6859 -16.0669 -16.0669 -16.0256 -16.0256 -5.9680 -5.9680 -4.6955 -4.6955 -3.3499 -3.3499 -2.8901 -2.8901 -2.6674 -2.6674 -1.9106 -1.9106 -1.3939 -1.3939 -1.0505 -1.0505 -0.9882 -0.9882 -0.7959 -0.7959 -0.6082 -0.6082 0.0229 0.0229 4.5422 4.5422 6.5571 6.5571 6.6089 6.6089 6.8200 6.8200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4284-0.4636 ( 3743 PWs) bands (ev): -17.4111 -17.4111 -16.8049 -16.8049 -16.0626 -16.0626 -16.0200 -16.0200 -5.7243 -5.7243 -4.8034 -4.8034 -3.3691 -3.3691 -3.0993 -3.0993 -2.8639 -2.8639 -2.1570 -2.1570 -1.0927 -1.0927 -0.9103 -0.9103 -0.8580 -0.8580 -0.7650 -0.7650 -0.5157 -0.5157 -0.0739 -0.0739 4.8443 4.8443 6.5344 6.5344 6.6959 6.6959 6.8890 6.8890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4284-0.2680 ( 3723 PWs) bands (ev): -17.2636 -17.2636 -16.9615 -16.9615 -16.0607 -16.0607 -16.0273 -16.0273 -5.4075 -5.4075 -4.9887 -4.9887 -3.5164 -3.5164 -3.1777 -3.1777 -3.0051 -3.0051 -2.4207 -2.4207 -0.9348 -0.9348 -0.8810 -0.8810 -0.7661 -0.7661 -0.6645 -0.6645 -0.2904 -0.2904 -0.1090 -0.1090 5.2631 5.2631 6.1206 6.1206 6.8368 6.8368 7.2205 7.2205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4182-0.7824 ( 3768 PWs) bands (ev): -17.0941 -17.0941 -17.0941 -17.0941 -16.0645 -16.0645 -16.0644 -16.0644 -5.2174 -5.2174 -5.2174 -5.2174 -3.4715 -3.4715 -3.4715 -3.4715 -2.7314 -2.7314 -2.7314 -2.7314 -0.8711 -0.8711 -0.8711 -0.8711 -0.7397 -0.7397 -0.7397 -0.7397 -0.0080 -0.0080 -0.0080 -0.0080 5.6394 5.6394 5.6394 5.6394 6.9799 6.9799 6.9799 6.9799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4182-0.5868 ( 3737 PWs) bands (ev): -17.2536 -17.2536 -16.9332 -16.9332 -16.0632 -16.0632 -16.0623 -16.0623 -5.4327 -5.4327 -5.0063 -5.0063 -3.5837 -3.5837 -3.2607 -3.2607 -2.9766 -2.9766 -2.3845 -2.3845 -0.9643 -0.9643 -0.8827 -0.8827 -0.7991 -0.7991 -0.7863 -0.7863 -0.1229 -0.1229 0.0533 0.0533 5.2767 5.2767 6.0557 6.0557 6.9353 6.9353 7.0287 7.0287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4182-0.3912 ( 3730 PWs) bands (ev): -17.3936 -17.3936 -16.7887 -16.7887 -16.0659 -16.0659 -16.0512 -16.0512 -5.7026 -5.7026 -4.8116 -4.8116 -3.5324 -3.5324 -3.0274 -3.0274 -2.9595 -2.9595 -2.0997 -2.0997 -1.0991 -1.0991 -1.0831 -1.0831 -0.8969 -0.8969 -0.8348 -0.8348 -0.2788 -0.2788 0.0657 0.0657 4.9494 4.9494 6.4158 6.4158 6.8519 6.8519 6.8880 6.8880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4182-0.1956 ( 3751 PWs) bands (ev): -17.4913 -17.4913 -16.6841 -16.6841 -16.0739 -16.0739 -16.0346 -16.0346 -5.9627 -5.9627 -4.6944 -4.6944 -3.3848 -3.3848 -2.8951 -2.8951 -2.6641 -2.6641 -1.9042 -1.9042 -1.4145 -1.4145 -1.1414 -1.1414 -0.9566 -0.9566 -0.8542 -0.8542 -0.5002 -0.5002 0.0644 0.0644 4.6614 4.6614 6.5419 6.5419 6.5906 6.5906 6.8376 6.8376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4182-1.5648 ( 3750 PWs) bands (ev): -17.5266 -17.5266 -16.6453 -16.6453 -16.0782 -16.0782 -16.0268 -16.0268 -6.0700 -6.0700 -4.6609 -4.6609 -3.3295 -3.3295 -2.7485 -2.7485 -2.5504 -2.5504 -1.8047 -1.8047 -1.6065 -1.6065 -1.1015 -1.1015 -0.9817 -0.9817 -0.8577 -0.8577 -0.6614 -0.6614 0.0632 0.0632 4.5389 4.5389 6.4720 6.4720 6.5057 6.5057 6.8665 6.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.3258 ev ! total energy = -152.72058597 Ry Harris-Foulkes estimate = -152.72058597 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.19349898 Ry hartree contribution = 52.27779069 Ry xc contribution = -41.58155825 Ry ewald contribution = -88.22331943 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 27 iterations Writing output data file SiO2.save init_run : 4.75s CPU 4.87s WALL ( 1 calls) electrons : 369.64s CPU 375.44s WALL ( 1 calls) Called by init_run: wfcinit : 4.49s CPU 4.56s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 312.60s CPU 317.70s WALL ( 27 calls) sum_band : 55.39s CPU 56.03s WALL ( 27 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 28 calls) v_h : 0.02s CPU 0.01s WALL ( 28 calls) v_xc : 0.12s CPU 0.12s WALL ( 28 calls) newd : 1.37s CPU 1.38s WALL ( 28 calls) mix_rho : 0.10s CPU 0.10s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.61s CPU 0.62s WALL ( 8140 calls) cegterg : 301.14s CPU 304.81s WALL ( 3996 calls) Called by sum_band: sum_band:bec : 9.48s CPU 9.46s WALL ( 3996 calls) addusdens : 0.99s CPU 1.00s WALL ( 27 calls) Called by *egterg: h_psi : 224.08s CPU 226.52s WALL ( 14710 calls) s_psi : 7.48s CPU 7.55s WALL ( 14710 calls) g_psi : 0.32s CPU 0.33s WALL ( 10566 calls) cdiaghg : 54.69s CPU 55.17s WALL ( 14562 calls) cegterg:over : 5.84s CPU 6.01s WALL ( 10566 calls) cegterg:upda : 5.16s CPU 5.06s WALL ( 10566 calls) cegterg:last : 1.93s CPU 2.00s WALL ( 4003 calls) cdiaghg:chol : 3.14s CPU 3.30s WALL ( 14562 calls) cdiaghg:inve : 1.38s CPU 1.35s WALL ( 14562 calls) cdiaghg:para : 3.45s CPU 3.42s WALL ( 29124 calls) Called by h_psi: h_psi:vloc : 203.80s CPU 206.35s WALL ( 14710 calls) h_psi:vnl : 19.94s CPU 19.80s WALL ( 14710 calls) add_vuspsi : 9.56s CPU 9.41s WALL ( 14710 calls) General routines calbec : 13.22s CPU 13.30s WALL ( 18706 calls) fft : 0.29s CPU 0.28s WALL ( 852 calls) ffts : 0.04s CPU 0.05s WALL ( 220 calls) fftw : 229.22s CPU 232.30s WALL ( 1985556 calls) interpolate : 0.13s CPU 0.13s WALL ( 220 calls) Parallel routines fft_scatter : 85.75s CPU 87.36s WALL ( 1986628 calls) PWSCF : 6m20.37s CPU 6m35.53s WALL This run was terminated on: 21: 2:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=