Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:34:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 32 9 1938 688 117 Max 65 33 10 1941 713 122 Sum 2309 1175 357 69809 25207 4309 bravais-lattice index = 14 lattice parameter (alat) = 10.2491 a.u. unit-cell volume = 512.8385 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 10.249148 celldm(2)= 1.000000 celldm(3)= 0.693818 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.727083 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.727083 0.686550 0.000000 ) a(3) = ( 0.000000 0.000000 0.693818 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.059039 -0.000000 ) b(2) = ( 0.000000 1.456559 -0.000000 ) b(3) = ( 0.000000 0.000000 1.441301 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Ge 4.00 72.64000 Ge( 1.00) Sc 11.00 44.95590 Sc( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.2059002), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.4118003), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.6177005), wk = 0.0058309 k( 5) = ( 0.0000000 0.2080798 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.2080798 0.2059002), wk = 0.0058309 k( 7) = ( 0.0000000 0.2080798 0.4118003), wk = 0.0058309 k( 8) = ( 0.0000000 0.2080798 0.6177005), wk = 0.0058309 k( 9) = ( 0.0000000 0.4161596 -0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.4161596 0.2059002), wk = 0.0058309 k( 11) = ( 0.0000000 0.4161596 0.4118003), wk = 0.0058309 k( 12) = ( 0.0000000 0.4161596 0.6177005), wk = 0.0058309 k( 13) = ( 0.0000000 0.6242395 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.6242395 0.2059002), wk = 0.0058309 k( 15) = ( 0.0000000 0.6242395 0.4118003), wk = 0.0058309 k( 16) = ( 0.0000000 0.6242395 0.6177005), wk = 0.0058309 k( 17) = ( 0.1428571 0.1512913 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.1512913 0.2059002), wk = 0.0058309 k( 19) = ( 0.1428571 0.1512913 0.4118003), wk = 0.0058309 k( 20) = ( 0.1428571 0.1512913 0.6177005), wk = 0.0058309 k( 21) = ( 0.1428571 0.3593711 -0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.3593711 0.2059002), wk = 0.0058309 k( 23) = ( 0.1428571 0.3593711 0.4118003), wk = 0.0058309 k( 24) = ( 0.1428571 0.3593711 0.6177005), wk = 0.0058309 k( 25) = ( 0.1428571 0.5674509 -0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.5674509 0.2059002), wk = 0.0058309 k( 27) = ( 0.1428571 0.5674509 0.4118003), wk = 0.0058309 k( 28) = ( 0.1428571 0.5674509 0.6177005), wk = 0.0058309 k( 29) = ( 0.1428571 0.7755307 -0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.7755307 0.2059002), wk = 0.0058309 k( 31) = ( 0.1428571 0.7755307 0.4118003), wk = 0.0058309 k( 32) = ( 0.1428571 0.7755307 0.6177005), wk = 0.0058309 k( 33) = ( 0.1428571 -0.4729482 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4729482 0.2059002), wk = 0.0058309 k( 35) = ( 0.1428571 -0.4729482 0.4118003), wk = 0.0058309 k( 36) = ( 0.1428571 -0.4729482 0.6177005), wk = 0.0058309 k( 37) = ( 0.1428571 -0.2648684 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2648684 0.2059002), wk = 0.0058309 k( 39) = ( 0.1428571 -0.2648684 0.4118003), wk = 0.0058309 k( 40) = ( 0.1428571 -0.2648684 0.6177005), wk = 0.0058309 k( 41) = ( 0.1428571 -0.0567885 0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.0567885 0.2059002), wk = 0.0058309 k( 43) = ( 0.1428571 -0.0567885 0.4118003), wk = 0.0058309 k( 44) = ( 0.1428571 -0.0567885 0.6177005), wk = 0.0058309 k( 45) = ( 0.2857143 0.3025826 -0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.3025826 0.2059002), wk = 0.0058309 k( 47) = ( 0.2857143 0.3025826 0.4118003), wk = 0.0058309 k( 48) = ( 0.2857143 0.3025826 0.6177005), wk = 0.0058309 k( 49) = ( 0.2857143 0.5106624 -0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.5106624 0.2059002), wk = 0.0058309 k( 51) = ( 0.2857143 0.5106624 0.4118003), wk = 0.0058309 k( 52) = ( 0.2857143 0.5106624 0.6177005), wk = 0.0058309 k( 53) = ( 0.2857143 0.7187422 -0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.7187422 0.2059002), wk = 0.0058309 k( 55) = ( 0.2857143 0.7187422 0.4118003), wk = 0.0058309 k( 56) = ( 0.2857143 0.7187422 0.6177005), wk = 0.0058309 k( 57) = ( 0.2857143 0.9268220 -0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.9268220 0.2059002), wk = 0.0058309 k( 59) = ( 0.2857143 0.9268220 0.4118003), wk = 0.0058309 k( 60) = ( 0.2857143 0.9268220 0.6177005), wk = 0.0058309 k( 61) = ( 0.2857143 -0.3216569 0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.3216569 0.2059002), wk = 0.0058309 k( 63) = ( 0.2857143 -0.3216569 0.4118003), wk = 0.0058309 k( 64) = ( 0.2857143 -0.3216569 0.6177005), wk = 0.0058309 k( 65) = ( 0.2857143 -0.1135771 -0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.1135771 0.2059002), wk = 0.0058309 k( 67) = ( 0.2857143 -0.1135771 0.4118003), wk = 0.0058309 k( 68) = ( 0.2857143 -0.1135771 0.6177005), wk = 0.0058309 k( 69) = ( 0.2857143 0.0945027 -0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 0.0945027 0.2059002), wk = 0.0058309 k( 71) = ( 0.2857143 0.0945027 0.4118003), wk = 0.0058309 k( 72) = ( 0.2857143 0.0945027 0.6177005), wk = 0.0058309 k( 73) = ( 0.4285714 0.4538738 -0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.4538738 0.2059002), wk = 0.0058309 k( 75) = ( 0.4285714 0.4538738 0.4118003), wk = 0.0058309 k( 76) = ( 0.4285714 0.4538738 0.6177005), wk = 0.0058309 k( 77) = ( 0.4285714 0.6619537 -0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.6619537 0.2059002), wk = 0.0058309 k( 79) = ( 0.4285714 0.6619537 0.4118003), wk = 0.0058309 k( 80) = ( 0.4285714 0.6619537 0.6177005), wk = 0.0058309 k( 81) = ( 0.4285714 0.8700335 -0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.8700335 0.2059002), wk = 0.0058309 k( 83) = ( 0.4285714 0.8700335 0.4118003), wk = 0.0058309 k( 84) = ( 0.4285714 0.8700335 0.6177005), wk = 0.0058309 k( 85) = ( 0.4285714 1.0781133 -0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 1.0781133 0.2059002), wk = 0.0058309 k( 87) = ( 0.4285714 1.0781133 0.4118003), wk = 0.0058309 k( 88) = ( 0.4285714 1.0781133 0.6177005), wk = 0.0058309 k( 89) = ( 0.4285714 -0.1703656 -0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.1703656 0.2059002), wk = 0.0058309 k( 91) = ( 0.4285714 -0.1703656 0.4118003), wk = 0.0058309 k( 92) = ( 0.4285714 -0.1703656 0.6177005), wk = 0.0058309 k( 93) = ( 0.4285714 0.0377142 -0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 0.0377142 0.2059002), wk = 0.0058309 k( 95) = ( 0.4285714 0.0377142 0.4118003), wk = 0.0058309 k( 96) = ( 0.4285714 0.0377142 0.6177005), wk = 0.0058309 k( 97) = ( 0.4285714 0.2457940 -0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 0.2457940 0.2059002), wk = 0.0058309 k( 99) = ( 0.4285714 0.2457940 0.4118003), wk = 0.0058309 k( 100) = ( 0.4285714 0.2457940 0.6177005), wk = 0.0058309 k( 101) = ( 0.0000000 -0.2080798 0.2059002), wk = 0.0058309 k( 102) = ( 0.0000000 -0.2080798 0.4118003), wk = 0.0058309 k( 103) = ( 0.0000000 -0.2080798 0.6177005), wk = 0.0058309 k( 104) = ( 0.0000000 -0.4161596 0.2059002), wk = 0.0058309 k( 105) = ( 0.0000000 -0.4161596 0.4118003), wk = 0.0058309 k( 106) = ( 0.0000000 -0.4161596 0.6177005), wk = 0.0058309 k( 107) = ( 0.0000000 -0.6242395 0.2059002), wk = 0.0058309 k( 108) = ( 0.0000000 -0.6242395 0.4118003), wk = 0.0058309 k( 109) = ( 0.0000000 -0.6242395 0.6177005), wk = 0.0058309 k( 110) = ( -0.1428571 -0.1512913 0.2059002), wk = 0.0058309 k( 111) = ( -0.1428571 -0.1512913 0.4118003), wk = 0.0058309 k( 112) = ( -0.1428571 -0.1512913 0.6177005), wk = 0.0058309 k( 113) = ( -0.1428571 -0.3593711 0.2059002), wk = 0.0058309 k( 114) = ( -0.1428571 -0.3593711 0.4118003), wk = 0.0058309 k( 115) = ( -0.1428571 -0.3593711 0.6177005), wk = 0.0058309 k( 116) = ( -0.1428571 -0.5674509 0.2059002), wk = 0.0058309 k( 117) = ( -0.1428571 -0.5674509 0.4118003), wk = 0.0058309 k( 118) = ( -0.1428571 -0.5674509 0.6177005), wk = 0.0058309 k( 119) = ( -0.1428571 -0.7755307 0.2059002), wk = 0.0058309 k( 120) = ( -0.1428571 -0.7755307 0.4118003), wk = 0.0058309 k( 121) = ( -0.1428571 -0.7755307 0.6177005), wk = 0.0058309 k( 122) = ( -0.1428571 0.4729482 0.2059002), wk = 0.0058309 k( 123) = ( -0.1428571 0.4729482 0.4118003), wk = 0.0058309 k( 124) = ( -0.1428571 0.4729482 0.6177005), wk = 0.0058309 k( 125) = ( -0.1428571 0.2648684 0.2059002), wk = 0.0058309 k( 126) = ( -0.1428571 0.2648684 0.4118003), wk = 0.0058309 k( 127) = ( -0.1428571 0.2648684 0.6177005), wk = 0.0058309 k( 128) = ( -0.1428571 0.0567885 0.2059002), wk = 0.0058309 k( 129) = ( -0.1428571 0.0567885 0.4118003), wk = 0.0058309 k( 130) = ( -0.1428571 0.0567885 0.6177005), wk = 0.0058309 k( 131) = ( -0.2857143 -0.3025826 0.2059002), wk = 0.0058309 k( 132) = ( -0.2857143 -0.3025826 0.4118003), wk = 0.0058309 k( 133) = ( -0.2857143 -0.3025826 0.6177005), wk = 0.0058309 k( 134) = ( -0.2857143 -0.5106624 0.2059002), wk = 0.0058309 k( 135) = ( -0.2857143 -0.5106624 0.4118003), wk = 0.0058309 k( 136) = ( -0.2857143 -0.5106624 0.6177005), wk = 0.0058309 k( 137) = ( -0.2857143 -0.7187422 0.2059002), wk = 0.0058309 k( 138) = ( -0.2857143 -0.7187422 0.4118003), wk = 0.0058309 k( 139) = ( -0.2857143 -0.7187422 0.6177005), wk = 0.0058309 k( 140) = ( -0.2857143 -0.9268220 0.2059002), wk = 0.0058309 k( 141) = ( -0.2857143 -0.9268220 0.4118003), wk = 0.0058309 k( 142) = ( -0.2857143 -0.9268220 0.6177005), wk = 0.0058309 k( 143) = ( -0.2857143 0.3216569 0.2059002), wk = 0.0058309 k( 144) = ( -0.2857143 0.3216569 0.4118003), wk = 0.0058309 k( 145) = ( -0.2857143 0.3216569 0.6177005), wk = 0.0058309 k( 146) = ( -0.2857143 0.1135771 0.2059002), wk = 0.0058309 k( 147) = ( -0.2857143 0.1135771 0.4118003), wk = 0.0058309 k( 148) = ( -0.2857143 0.1135771 0.6177005), wk = 0.0058309 k( 149) = ( -0.2857143 -0.0945027 0.2059002), wk = 0.0058309 k( 150) = ( -0.2857143 -0.0945027 0.4118003), wk = 0.0058309 k( 151) = ( -0.2857143 -0.0945027 0.6177005), wk = 0.0058309 k( 152) = ( -0.4285714 -0.4538738 0.2059002), wk = 0.0058309 k( 153) = ( -0.4285714 -0.4538738 0.4118003), wk = 0.0058309 k( 154) = ( -0.4285714 -0.4538738 0.6177005), wk = 0.0058309 k( 155) = ( -0.4285714 -0.6619537 0.2059002), wk = 0.0058309 k( 156) = ( -0.4285714 -0.6619537 0.4118003), wk = 0.0058309 k( 157) = ( -0.4285714 -0.6619537 0.6177005), wk = 0.0058309 k( 158) = ( -0.4285714 -0.8700335 0.2059002), wk = 0.0058309 k( 159) = ( -0.4285714 -0.8700335 0.4118003), wk = 0.0058309 k( 160) = ( -0.4285714 -0.8700335 0.6177005), wk = 0.0058309 k( 161) = ( -0.4285714 -1.0781133 0.2059002), wk = 0.0058309 k( 162) = ( -0.4285714 -1.0781133 0.4118003), wk = 0.0058309 k( 163) = ( -0.4285714 -1.0781133 0.6177005), wk = 0.0058309 k( 164) = ( -0.4285714 0.1703656 0.2059002), wk = 0.0058309 k( 165) = ( -0.4285714 0.1703656 0.4118003), wk = 0.0058309 k( 166) = ( -0.4285714 0.1703656 0.6177005), wk = 0.0058309 k( 167) = ( -0.4285714 -0.0377142 0.2059002), wk = 0.0058309 k( 168) = ( -0.4285714 -0.0377142 0.4118003), wk = 0.0058309 k( 169) = ( -0.4285714 -0.0377142 0.6177005), wk = 0.0058309 k( 170) = ( -0.4285714 -0.2457940 0.2059002), wk = 0.0058309 k( 171) = ( -0.4285714 -0.2457940 0.4118003), wk = 0.0058309 k( 172) = ( -0.4285714 -0.2457940 0.6177005), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 11) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 13) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 15) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 16) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 17) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0058309 k( 19) = ( 0.1428571 -0.0000000 0.2857143), wk = 0.0058309 k( 20) = ( 0.1428571 -0.0000000 0.4285714), wk = 0.0058309 k( 21) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 23) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 24) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 25) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 27) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 29) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 31) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 33) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 39) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 40) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 41) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 43) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 44) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 45) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 -0.0000000 0.1428571), wk = 0.0058309 k( 47) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0058309 k( 48) = ( 0.2857143 -0.0000000 0.4285714), wk = 0.0058309 k( 49) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 51) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 52) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 53) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 55) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 56) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 57) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 59) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 60) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 61) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 63) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 64) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 65) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 67) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 68) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 69) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 71) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 72) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 73) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0058309 k( 75) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0058309 k( 76) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0058309 k( 77) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 79) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 80) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 81) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 83) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 84) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 85) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 87) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 88) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 89) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 91) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 92) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 93) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 95) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 96) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 97) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 99) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 100) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 101) = ( 0.0000000 -0.1428571 0.1428571), wk = 0.0058309 k( 102) = ( 0.0000000 -0.1428571 0.2857143), wk = 0.0058309 k( 103) = ( 0.0000000 -0.1428571 0.4285714), wk = 0.0058309 k( 104) = ( 0.0000000 -0.2857143 0.1428571), wk = 0.0058309 k( 105) = ( 0.0000000 -0.2857143 0.2857143), wk = 0.0058309 k( 106) = ( 0.0000000 -0.2857143 0.4285714), wk = 0.0058309 k( 107) = ( 0.0000000 -0.4285714 0.1428571), wk = 0.0058309 k( 108) = ( 0.0000000 -0.4285714 0.2857143), wk = 0.0058309 k( 109) = ( 0.0000000 -0.4285714 0.4285714), wk = 0.0058309 k( 110) = ( -0.1428571 0.0000000 0.1428571), wk = 0.0058309 k( 111) = ( -0.1428571 0.0000000 0.2857143), wk = 0.0058309 k( 112) = ( -0.1428571 0.0000000 0.4285714), wk = 0.0058309 k( 113) = ( -0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 114) = ( -0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 115) = ( -0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 116) = ( -0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 117) = ( -0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 118) = ( -0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 119) = ( -0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 120) = ( -0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 121) = ( -0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 122) = ( -0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 123) = ( -0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 124) = ( -0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 125) = ( -0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 126) = ( -0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 127) = ( -0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 128) = ( -0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 129) = ( -0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 130) = ( -0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 131) = ( -0.2857143 0.0000000 0.1428571), wk = 0.0058309 k( 132) = ( -0.2857143 0.0000000 0.2857143), wk = 0.0058309 k( 133) = ( -0.2857143 0.0000000 0.4285714), wk = 0.0058309 k( 134) = ( -0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 135) = ( -0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 136) = ( -0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 137) = ( -0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 138) = ( -0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 139) = ( -0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 140) = ( -0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 141) = ( -0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 142) = ( -0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 143) = ( -0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 144) = ( -0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 145) = ( -0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 146) = ( -0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 147) = ( -0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 148) = ( -0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 149) = ( -0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 150) = ( -0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 151) = ( -0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 152) = ( -0.4285714 0.0000000 0.1428571), wk = 0.0058309 k( 153) = ( -0.4285714 0.0000000 0.2857143), wk = 0.0058309 k( 154) = ( -0.4285714 0.0000000 0.4285714), wk = 0.0058309 k( 155) = ( -0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 156) = ( -0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 157) = ( -0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 158) = ( -0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 159) = ( -0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 160) = ( -0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 161) = ( -0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 162) = ( -0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 163) = ( -0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 164) = ( -0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 165) = ( -0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 166) = ( -0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 167) = ( -0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 168) = ( -0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 169) = ( -0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 170) = ( -0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 171) = ( -0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 172) = ( -0.4285714 0.1428571 0.4285714), wk = 0.0058309 Dense grid: 69809 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 25207 G-vectors FFT dimensions: ( 48, 48, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 192, 38) NL pseudopotentials 0.14 Mb ( 96, 96) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1940) G-vector shells 0.01 Mb ( 981) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 192, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.11 Mb ( 96, 2, 38) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 29.99347, renormalised to 30.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 45.3 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 5.3 total cpu time spent up to now is 30.7 secs total energy = -219.57851746 Ry Harris-Foulkes estimate = -219.60501515 Ry estimated scf accuracy < 0.04748655 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 5.2 total cpu time spent up to now is 45.9 secs total energy = -219.58186877 Ry Harris-Foulkes estimate = -219.60366586 Ry estimated scf accuracy < 0.03972782 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 4.4 total cpu time spent up to now is 58.0 secs total energy = -219.59252782 Ry Harris-Foulkes estimate = -219.59359165 Ry estimated scf accuracy < 0.00284119 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 9.47E-06, avg # of iterations = 7.1 total cpu time spent up to now is 75.0 secs total energy = -219.59314437 Ry Harris-Foulkes estimate = -219.59330334 Ry estimated scf accuracy < 0.00032074 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.07E-06, avg # of iterations = 7.0 total cpu time spent up to now is 91.0 secs total energy = -219.59325300 Ry Harris-Foulkes estimate = -219.59326561 Ry estimated scf accuracy < 0.00002639 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-08, avg # of iterations = 3.9 total cpu time spent up to now is 102.0 secs total energy = -219.59326019 Ry Harris-Foulkes estimate = -219.59326066 Ry estimated scf accuracy < 0.00000102 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-09, avg # of iterations = 5.2 total cpu time spent up to now is 118.8 secs total energy = -219.59326129 Ry Harris-Foulkes estimate = -219.59326140 Ry estimated scf accuracy < 0.00000021 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-10, avg # of iterations = 2.5 total cpu time spent up to now is 127.8 secs total energy = -219.59326130 Ry Harris-Foulkes estimate = -219.59326132 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-11, avg # of iterations = 4.3 total cpu time spent up to now is 143.5 secs total energy = -219.59326133 Ry Harris-Foulkes estimate = -219.59326135 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-11, avg # of iterations = 3.2 total cpu time spent up to now is 153.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3133 PWs) bands (ev): -39.3120 -39.3120 -39.2830 -39.2830 -18.3282 -18.3282 -18.2370 -18.2370 -17.8508 -17.8508 -17.7896 -17.7896 -17.7510 -17.7510 -17.6980 -17.6980 -1.5131 -1.5131 3.3490 3.3490 6.8260 6.8260 8.0661 8.0661 8.5849 8.5849 9.1898 9.1898 10.2930 10.2930 10.7905 10.7905 11.3447 11.3447 11.9957 11.9957 12.1372 12.1372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2059 ( 3142 PWs) bands (ev): -39.3100 -39.3100 -39.2838 -39.2838 -18.3256 -18.3256 -18.2435 -18.2435 -17.8452 -17.8452 -17.7930 -17.7930 -17.7553 -17.7553 -17.7101 -17.7101 -1.2950 -1.2950 3.3351 3.3351 6.9784 6.9784 7.1317 7.1317 8.0632 8.0632 10.1422 10.1422 10.1581 10.1581 10.2028 10.2028 11.2378 11.2378 12.0965 12.0966 12.3583 12.3584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9009 0.9009 0.7388 0.7388 0.0960 0.0960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4118 ( 3182 PWs) bands (ev): -39.3045 -39.3045 -39.2864 -39.2864 -18.3176 -18.3176 -18.2612 -18.2612 -17.8296 -17.8296 -17.7980 -17.7980 -17.7673 -17.7673 -17.7399 -17.7399 -0.6536 -0.6536 2.8789 2.8789 6.1501 6.1501 7.3889 7.3889 8.0931 8.0931 9.2970 9.2970 9.3620 9.3620 10.0691 10.0691 11.7768 11.7768 12.3510 12.3510 12.3775 12.3775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6177 ( 3178 PWs) bands (ev): -39.2975 -39.2975 -39.2911 -39.2911 -18.3038 -18.3038 -18.2837 -18.2837 -17.8072 -17.8072 -17.7954 -17.7954 -17.7829 -17.7829 -17.7726 -17.7726 0.3684 0.3684 1.6644 1.6644 6.5100 6.5100 7.3871 7.3871 8.2553 8.2553 8.6400 8.6400 8.7471 8.7471 9.3272 9.3272 12.6504 12.6504 12.6894 12.6897 12.7832 12.7834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2081-0.0000 ( 3147 PWs) bands (ev): -39.3107 -39.3107 -39.2838 -39.2838 -18.3264 -18.3264 -18.2437 -18.2437 -17.8484 -17.8484 -17.7908 -17.7908 -17.7567 -17.7567 -17.7003 -17.7003 -1.3722 -1.3722 3.4170 3.4170 6.5046 6.5046 7.9051 7.9051 8.4561 8.4561 9.0136 9.0136 10.5464 10.5464 10.7897 10.7897 11.0891 11.0891 11.5029 11.5030 12.2238 12.2238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2081 0.2059 ( 3161 PWs) bands (ev): -39.3087 -39.3087 -39.2845 -39.2845 -18.3242 -18.3242 -18.2498 -18.2498 -17.8438 -17.8438 -17.7936 -17.7936 -17.7618 -17.7618 -17.7112 -17.7112 -1.1606 -1.1606 3.3880 3.3880 6.6216 6.6216 7.2259 7.2259 7.9188 7.9188 9.2423 9.2423 10.2823 10.2823 10.7049 10.7049 11.4093 11.4093 11.7425 11.7425 12.3930 12.3931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2081 0.4118 ( 3164 PWs) bands (ev): -39.3035 -39.3035 -39.2868 -39.2868 -18.3173 -18.3173 -18.2660 -18.2660 -17.8315 -17.8315 -17.7964 -17.7964 -17.7755 -17.7755 -17.7370 -17.7370 -0.5381 -0.5381 2.9087 2.9087 6.1609 6.1609 7.2460 7.2460 7.8883 7.8883 8.9269 8.9269 9.3633 9.3633 10.1743 10.1743 12.0652 12.0652 12.2491 12.2491 12.6643 12.6644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4628 0.4628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2081 0.6177 ( 3166 PWs) bands (ev): -39.2970 -39.2970 -39.2910 -39.2910 -18.3051 -18.3051 -18.2868 -18.2868 -17.8159 -17.8159 -17.7978 -17.7978 -17.7849 -17.7849 -17.7647 -17.7647 0.4551 0.4551 1.7165 1.7165 6.4926 6.4926 7.3195 7.3195 7.9437 7.9437 8.4348 8.4348 8.9444 8.9444 9.4724 9.4724 12.5732 12.5732 12.7517 12.7517 12.7924 12.7925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4162-0.0000 ( 3142 PWs) bands (ev): -39.3073 -39.3073 -39.2858 -39.2858 -18.3213 -18.3213 -18.2602 -18.2602 -17.8433 -17.8433 -17.7944 -17.7944 -17.7665 -17.7665 -17.7065 -17.7065 -1.0239 -1.0239 3.5694 3.5694 5.8338 5.8338 7.6041 7.6041 8.1655 8.1655 8.4685 8.4685 10.6973 10.6973 10.8296 10.8296 11.3489 11.3489 11.5299 11.5299 11.7367 11.7367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4162 0.2059 ( 3151 PWs) bands (ev): -39.3056 -39.3056 -39.2862 -39.2862 -18.3200 -18.3200 -18.2650 -18.2650 -17.8415 -17.8415 -17.7954 -17.7954 -17.7723 -17.7723 -17.7151 -17.7151 -0.8295 -0.8295 3.5020 3.5020 5.9783 5.9783 7.2092 7.2092 7.7290 7.7290 8.4695 8.4695 10.1962 10.1962 10.8488 10.8488 11.6179 11.6179 11.9132 11.9132 12.1302 12.1302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1472 0.1472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4162 0.4118 ( 3163 PWs) bands (ev): -39.3011 -39.3011 -39.2878 -39.2878 -18.3161 -18.3161 -18.2779 -18.2779 -17.8368 -17.8368 -17.7982 -17.7982 -17.7828 -17.7828 -17.7352 -17.7352 -0.2558 -0.2558 2.9691 2.9691 6.1197 6.1197 6.8389 6.8389 7.6781 7.6781 8.3286 8.3286 9.4665 9.4665 10.2910 10.2910 12.1251 12.1251 12.5439 12.5439 12.5709 12.5709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4162 0.6177 ( 3164 PWs) bands (ev): -39.2957 -39.2957 -39.2909 -39.2909 -18.3080 -18.3080 -18.2942 -18.2942 -17.8285 -17.8285 -17.8128 -17.8128 -17.7760 -17.7760 -17.7575 -17.7575 0.6636 0.6636 1.8365 1.8365 6.4631 6.4631 7.1555 7.1555 7.4447 7.4447 8.0348 8.0348 9.2668 9.2668 9.7119 9.7119 12.3846 12.3846 12.5553 12.5553 12.9170 12.9175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6242-0.0000 ( 3156 PWs) bands (ev): -39.3039 -39.3039 -39.2881 -39.2881 -18.3151 -18.3151 -18.2762 -18.2762 -17.8388 -17.8388 -17.8020 -17.8020 -17.7678 -17.7678 -17.7131 -17.7131 -0.7019 -0.7019 3.6704 3.6704 5.3867 5.3867 7.0626 7.0626 7.9467 7.9467 8.4172 8.4172 10.3683 10.3683 11.0710 11.0710 11.5249 11.5249 11.6843 11.6843 12.0914 12.0914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6242 0.2059 ( 3143 PWs) bands (ev): -39.3025 -39.3025 -39.2882 -39.2882 -18.3148 -18.3148 -18.2796 -18.2796 -17.8400 -17.8400 -17.8022 -17.8022 -17.7726 -17.7726 -17.7200 -17.7200 -0.5247 -0.5247 3.5739 3.5739 5.5141 5.5141 7.1554 7.1554 7.3805 7.3805 8.2964 8.2964 10.0725 10.0725 10.8035 10.8035 11.8135 11.8135 12.0136 12.0136 12.2115 12.2115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6242 0.4118 ( 3145 PWs) bands (ev): -39.2988 -39.2988 -39.2890 -39.2890 -18.3136 -18.3136 -18.2890 -18.2890 -17.8412 -17.8412 -17.8080 -17.8080 -17.7772 -17.7772 -17.7363 -17.7363 0.0005 0.0005 3.0055 3.0055 5.8712 5.8712 6.8021 6.8021 7.4755 7.4755 7.9824 7.9824 9.5296 9.5296 10.3215 10.3215 12.1283 12.1283 12.3560 12.3560 12.6262 12.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6242 0.6177 ( 3158 PWs) bands (ev): -39.2945 -39.2945 -39.2910 -39.2910 -18.3097 -18.3097 -18.3008 -18.3008 -17.8365 -17.8365 -17.8233 -17.8233 -17.7695 -17.7695 -17.7544 -17.7544 0.8477 0.8477 1.9349 1.9349 6.3944 6.3944 7.0184 7.0184 7.1951 7.1951 7.7680 7.7680 9.3794 9.3794 9.8032 9.8032 12.4009 12.4009 12.5355 12.5355 12.9651 12.9670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1513-0.0000 ( 3147 PWs) bands (ev): -39.3107 -39.3107 -39.2838 -39.2838 -18.3264 -18.3264 -18.2437 -18.2437 -17.8484 -17.8484 -17.7908 -17.7908 -17.7567 -17.7567 -17.7003 -17.7003 -1.3722 -1.3722 3.4170 3.4170 6.5046 6.5046 7.9051 7.9051 8.4561 8.4561 9.0136 9.0136 10.5464 10.5464 10.7897 10.7897 11.0891 11.0891 11.5029 11.5030 12.2238 12.2238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1513 0.2059 ( 3161 PWs) bands (ev): -39.3087 -39.3087 -39.2845 -39.2845 -18.3242 -18.3242 -18.2498 -18.2498 -17.8438 -17.8438 -17.7936 -17.7936 -17.7618 -17.7618 -17.7112 -17.7112 -1.1606 -1.1606 3.3880 3.3880 6.6216 6.6216 7.2259 7.2259 7.9188 7.9188 9.2423 9.2423 10.2823 10.2823 10.7049 10.7049 11.4093 11.4093 11.7425 11.7425 12.3929 12.3929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1513 0.4118 ( 3164 PWs) bands (ev): -39.3035 -39.3035 -39.2868 -39.2868 -18.3173 -18.3173 -18.2660 -18.2660 -17.8315 -17.8315 -17.7964 -17.7964 -17.7755 -17.7755 -17.7370 -17.7370 -0.5381 -0.5381 2.9087 2.9087 6.1609 6.1609 7.2460 7.2460 7.8883 7.8883 8.9269 8.9269 9.3633 9.3633 10.1743 10.1743 12.0652 12.0652 12.2491 12.2491 12.6644 12.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4628 0.4628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1513 0.6177 ( 3166 PWs) bands (ev): -39.2970 -39.2970 -39.2910 -39.2910 -18.3051 -18.3051 -18.2868 -18.2868 -17.8159 -17.8159 -17.7978 -17.7978 -17.7849 -17.7849 -17.7647 -17.7647 0.4551 0.4551 1.7165 1.7165 6.4926 6.4926 7.3195 7.3195 7.9437 7.9437 8.4348 8.4348 8.9444 8.9444 9.4724 9.4724 12.5732 12.5732 12.7517 12.7517 12.7924 12.7925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3594-0.0000 ( 3129 PWs) bands (ev): -39.3084 -39.3084 -39.2847 -39.2847 -18.3245 -18.3245 -18.2568 -18.2568 -17.8463 -17.8463 -17.7957 -17.7957 -17.7658 -17.7658 -17.7023 -17.7023 -1.0681 -1.0681 3.7838 3.7838 5.5805 5.5805 7.8960 7.8960 8.1434 8.1434 8.2241 8.2241 10.7318 10.7318 10.8369 10.8369 11.0631 11.0631 11.6029 11.6029 11.9921 11.9921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3594 0.2059 ( 3153 PWs) bands (ev): -39.3066 -39.3066 -39.2853 -39.2853 -18.3228 -18.3228 -18.2617 -18.2617 -17.8429 -17.8429 -17.7981 -17.7981 -17.7705 -17.7705 -17.7126 -17.7126 -0.8730 -0.8730 3.6537 3.6537 5.7994 5.7994 7.2989 7.2989 7.8874 7.8874 8.2618 8.2618 10.2678 10.2678 10.7380 10.7380 11.5833 11.5833 11.9844 11.9844 12.1620 12.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3594 0.4118 ( 3159 PWs) bands (ev): -39.3018 -39.3018 -39.2871 -39.2871 -18.3174 -18.3174 -18.2752 -18.2752 -17.8344 -17.8344 -17.8006 -17.8006 -17.7819 -17.7819 -17.7369 -17.7369 -0.2971 -0.2971 2.9932 2.9932 6.4062 6.4062 6.5846 6.5846 7.7750 7.7750 8.3060 8.3060 9.4888 9.4888 10.1988 10.1988 12.3369 12.3369 12.4579 12.4579 12.5833 12.5833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1243 0.1243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3594 0.6177 ( 3165 PWs) bands (ev): -39.2959 -39.2959 -39.2907 -39.2907 -18.3078 -18.3078 -18.2925 -18.2925 -17.8260 -17.8260 -17.7996 -17.7996 -17.7891 -17.7891 -17.7617 -17.7617 0.6261 0.6261 1.8098 1.8098 6.7668 6.7668 7.2095 7.2095 7.3945 7.3945 7.9820 7.9820 9.2318 9.2318 9.6324 9.6324 12.5666 12.5666 12.6510 12.6510 12.8084 12.8084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5675-0.0000 ( 3132 PWs) bands (ev): -39.3049 -39.3049 -39.2872 -39.2872 -18.3181 -18.3181 -18.2729 -18.2729 -17.8401 -17.8401 -17.8036 -17.8036 -17.7678 -17.7678 -17.7099 -17.7099 -0.7344 -0.7344 3.8884 3.8884 5.0713 5.0713 7.4089 7.4089 7.9546 7.9546 8.1368 8.1368 10.4512 10.4512 11.2678 11.2678 11.3863 11.3864 11.5120 11.5120 12.0558 12.0558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5675 0.2059 ( 3158 PWs) bands (ev): -39.3033 -39.3033 -39.2874 -39.2874 -18.3174 -18.3174 -18.2767 -18.2767 -17.8402 -17.8402 -17.8045 -17.8045 -17.7720 -17.7720 -17.7181 -17.7181 -0.5568 -0.5568 3.7236 3.7236 5.2754 5.2754 7.2823 7.2823 7.6035 7.6035 8.0924 8.0924 10.0859 10.0859 10.7915 10.7915 11.7475 11.7475 11.9810 11.9810 12.2717 12.2717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5675 0.4118 ( 3161 PWs) bands (ev): -39.2994 -39.2994 -39.2884 -39.2884 -18.3151 -18.3151 -18.2869 -18.2869 -17.8401 -17.8401 -17.8070 -17.8070 -17.7793 -17.7793 -17.7369 -17.7369 -0.0301 -0.0301 3.0354 3.0354 5.8658 5.8658 6.7249 6.7249 7.6875 7.6875 7.9724 7.9724 9.5701 9.5701 10.2480 10.2480 12.1759 12.1759 12.4405 12.4406 12.6029 12.6062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5675 0.6177 ( 3156 PWs) bands (ev): -39.2947 -39.2947 -39.2908 -39.2908 -18.3099 -18.3099 -18.2994 -18.2994 -17.8389 -17.8389 -17.8118 -17.8118 -17.7801 -17.7801 -17.7539 -17.7539 0.8205 0.8205 1.9185 1.9185 6.6073 6.6073 6.9218 6.9218 7.2547 7.2547 7.6943 7.6943 9.4907 9.4907 9.8237 9.8237 12.5220 12.5220 12.5823 12.5823 12.8345 12.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7755-0.0000 ( 3149 PWs) bands (ev): -39.3026 -39.3026 -39.2895 -39.2895 -18.3109 -18.3109 -18.2805 -18.2805 -17.8343 -17.8343 -17.8052 -17.8052 -17.7652 -17.7652 -17.7175 -17.7175 -0.6623 -0.6623 3.5692 3.5692 5.2707 5.2707 7.3894 7.3894 7.9253 7.9253 8.4470 8.4470 10.4045 10.4045 10.9315 10.9315 11.5426 11.5426 11.7651 11.7651 11.8871 11.8872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7755 0.2059 ( 3141 PWs) bands (ev): -39.3013 -39.3013 -39.2895 -39.2895 -18.3111 -18.3111 -18.2837 -18.2837 -17.8375 -17.8375 -17.8050 -17.8050 -17.7690 -17.7690 -17.7233 -17.7233 -0.4857 -0.4857 3.4917 3.4917 5.4467 5.4467 7.0601 7.0601 7.6754 7.6754 8.3244 8.3244 10.0410 10.0410 10.8449 10.8449 11.6184 11.6184 11.9967 11.9967 12.2373 12.2373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7755 0.4118 ( 3149 PWs) bands (ev): -39.2980 -39.2980 -39.2898 -39.2898 -18.3114 -18.3114 -18.2923 -18.2923 -17.8426 -17.8426 -17.8097 -17.8097 -17.7733 -17.7733 -17.7365 -17.7365 0.0380 0.0380 2.9888 2.9888 5.8836 5.8836 6.4945 6.4945 7.6561 7.6561 8.0445 8.0445 9.5644 9.5644 10.4158 10.4158 11.7669 11.7669 12.5123 12.5125 12.6034 12.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.7755 0.6177 ( 3152 PWs) bands (ev): -39.2942 -39.2942 -39.2913 -39.2913 -18.3095 -18.3095 -18.3025 -18.3025 -17.8435 -17.8435 -17.8198 -17.8198 -17.7710 -17.7710 -17.7482 -17.7482 0.8817 0.8817 1.9583 1.9583 6.3282 6.3282 6.7489 6.7489 7.2546 7.2546 7.7428 7.7428 9.5508 9.5508 9.9460 9.9460 12.0982 12.0982 12.4483 12.4483 12.9736 12.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4729 0.0000 ( 3141 PWs) bands (ev): -39.3043 -39.3043 -39.2888 -39.2888 -18.3124 -18.3124 -18.2695 -18.2695 -17.8346 -17.8346 -17.7949 -17.7949 -17.7653 -17.7653 -17.7171 -17.7171 -0.9191 -0.9191 3.2090 3.2090 6.0705 6.0705 7.6361 7.6361 8.1111 8.1111 8.7926 8.7926 10.6838 10.6838 10.9441 10.9441 11.0167 11.0167 11.7073 11.7073 11.8181 11.8181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4729 0.2059 ( 3155 PWs) bands (ev): -39.3029 -39.3029 -39.2889 -39.2889 -18.3124 -18.3124 -18.2737 -18.2737 -17.8368 -17.8368 -17.7948 -17.7948 -17.7709 -17.7709 -17.7220 -17.7220 -0.7265 -0.7265 3.2186 3.2186 6.2006 6.2006 6.9608 6.9608 7.8805 7.8805 8.6969 8.6969 10.1008 10.1008 10.9159 10.9159 11.5991 11.5991 11.8967 11.8967 12.2070 12.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4729 0.4118 ( 3154 PWs) bands (ev): -39.2993 -39.2993 -39.2896 -39.2896 -18.3119 -18.3119 -18.2849 -18.2849 -17.8402 -17.8402 -17.8028 -17.8028 -17.7746 -17.7746 -17.7336 -17.7336 -0.1579 -0.1579 2.9092 2.9092 5.8720 5.8720 6.7699 6.7699 7.7073 7.7073 8.4322 8.4322 9.4970 9.4970 10.5162 10.5162 11.7128 11.7128 12.4896 12.4896 12.5498 12.5498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4729 0.6177 ( 3156 PWs) bands (ev): -39.2950 -39.2950 -39.2916 -39.2916 -18.3081 -18.3081 -18.2984 -18.2984 -17.8386 -17.8386 -17.8193 -17.8193 -17.7667 -17.7667 -17.7464 -17.7464 0.7523 0.7523 1.8987 1.8987 6.0560 6.0560 6.7740 6.7740 7.5464 7.5464 8.0765 8.0765 9.5354 9.5354 10.0138 10.0138 11.8584 11.8584 12.1803 12.1803 12.9791 12.9795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2649 0.0000 ( 3155 PWs) bands (ev): -39.3080 -39.3080 -39.2864 -39.2864 -18.3184 -18.3184 -18.2522 -18.2522 -17.8391 -17.8391 -17.7886 -17.7886 -17.7593 -17.7593 -17.7110 -17.7110 -1.2625 -1.2625 3.0447 3.0447 6.9803 6.9803 7.7989 7.7989 8.3954 8.3954 9.1408 9.1408 10.6188 10.6188 10.8434 10.8434 11.1275 11.1275 11.6533 11.6533 11.9008 11.9008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2649 0.2059 ( 3154 PWs) bands (ev): -39.3063 -39.3063 -39.2868 -39.2868 -18.3174 -18.3174 -18.2578 -18.2578 -17.8381 -17.8381 -17.7884 -17.7884 -17.7672 -17.7672 -17.7171 -17.7171 -1.0532 -1.0532 3.0939 3.0939 6.6768 6.6768 7.4159 7.4159 7.9475 7.9475 9.3072 9.3072 10.1571 10.1571 10.9832 10.9832 11.2832 11.2832 11.7013 11.7013 12.2125 12.2126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7537 0.7537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2649 0.4118 ( 3160 PWs) bands (ev): -39.3019 -39.3019 -39.2884 -39.2884 -18.3141 -18.3141 -18.2728 -18.2728 -17.8358 -17.8358 -17.7900 -17.7900 -17.7806 -17.7806 -17.7316 -17.7316 -0.4367 -0.4367 2.8565 2.8565 5.6928 5.6928 7.6528 7.6528 7.7756 7.7756 8.9739 8.9739 9.3225 9.3225 10.4498 10.4498 11.7667 11.7667 12.1606 12.1606 12.5319 12.5319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2649 0.6177 ( 3163 PWs) bands (ev): -39.2964 -39.2964 -39.2916 -39.2916 -18.3061 -18.3061 -18.2913 -18.2913 -17.8290 -17.8290 -17.8116 -17.8116 -17.7686 -17.7686 -17.7492 -17.7492 0.5472 0.5472 1.7862 1.7862 5.9615 5.9615 6.9274 6.9274 8.0670 8.0670 8.5170 8.5170 9.2852 9.2852 9.8362 9.8362 12.0653 12.0653 12.4010 12.4010 12.8346 12.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0568 0.0000 ( 3145 PWs) bands (ev): -39.3106 -39.3106 -39.2845 -39.2845 -18.3239 -18.3239 -18.2416 -18.2416 -17.8454 -17.8454 -17.7883 -17.7883 -17.7528 -17.7528 -17.7041 -17.7041 -1.4494 -1.4494 3.1272 3.1272 7.0931 7.0931 8.1034 8.1034 8.5512 8.5512 9.2268 9.2268 10.2097 10.2097 10.8708 10.8708 11.4016 11.4016 11.8292 11.8292 12.1853 12.1853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0600 0.0600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0568 0.2059 ( 3146 PWs) bands (ev): -39.3087 -39.3087 -39.2851 -39.2851 -18.3219 -18.3219 -18.2480 -18.2480 -17.8417 -17.8417 -17.7900 -17.7900 -17.7592 -17.7592 -17.7132 -17.7132 -1.2326 -1.2326 3.1630 3.1630 6.7376 6.7376 7.5944 7.5944 8.1060 8.1060 9.7700 9.7700 10.2404 10.2404 10.5408 10.5408 11.1667 11.1667 11.8651 11.8651 12.2850 12.2850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0568 0.4118 ( 3168 PWs) bands (ev): -39.3036 -39.3036 -39.2873 -39.2873 -18.3160 -18.3160 -18.2650 -18.2650 -17.8328 -17.8328 -17.7890 -17.7890 -17.7775 -17.7775 -17.7339 -17.7339 -0.5949 -0.5949 2.8543 2.8543 5.7973 5.7973 7.6860 7.6860 8.1454 8.1454 9.1877 9.1877 9.3624 9.3624 10.2490 10.2490 11.7552 11.7552 12.0136 12.0136 12.3210 12.3210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0568 0.6177 ( 3161 PWs) bands (ev): -39.2972 -39.2972 -39.2914 -39.2914 -18.3045 -18.3045 -18.2863 -18.2863 -17.8203 -17.8203 -17.8012 -17.8012 -17.7768 -17.7768 -17.7567 -17.7567 0.4218 0.4218 1.7062 1.7062 6.1421 6.1421 7.1511 7.1511 8.3125 8.3125 8.7009 8.7009 8.9894 8.9894 9.5845 9.5845 12.3450 12.3450 12.6639 12.6639 12.6990 12.6991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3026-0.0000 ( 3142 PWs) bands (ev): -39.3073 -39.3073 -39.2858 -39.2858 -18.3213 -18.3213 -18.2602 -18.2602 -17.8433 -17.8433 -17.7944 -17.7944 -17.7665 -17.7665 -17.7065 -17.7065 -1.0239 -1.0239 3.5694 3.5694 5.8338 5.8338 7.6041 7.6041 8.1655 8.1655 8.4685 8.4685 10.6973 10.6973 10.8296 10.8296 11.3489 11.3489 11.5299 11.5299 11.7367 11.7367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3026 0.2059 ( 3151 PWs) bands (ev): -39.3056 -39.3056 -39.2862 -39.2862 -18.3200 -18.3200 -18.2650 -18.2650 -17.8415 -17.8415 -17.7954 -17.7954 -17.7723 -17.7723 -17.7151 -17.7151 -0.8295 -0.8295 3.5020 3.5020 5.9783 5.9783 7.2092 7.2092 7.7291 7.7291 8.4695 8.4695 10.1962 10.1962 10.8488 10.8488 11.6179 11.6179 11.9132 11.9132 12.1302 12.1302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1472 0.1472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3026 0.4118 ( 3163 PWs) bands (ev): -39.3011 -39.3011 -39.2878 -39.2878 -18.3161 -18.3161 -18.2779 -18.2779 -17.8368 -17.8368 -17.7982 -17.7982 -17.7828 -17.7828 -17.7352 -17.7352 -0.2558 -0.2558 2.9691 2.9691 6.1197 6.1197 6.8389 6.8389 7.6781 7.6781 8.3286 8.3286 9.4665 9.4665 10.2910 10.2910 12.1251 12.1251 12.5439 12.5439 12.5709 12.5709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3026 0.6177 ( 3164 PWs) bands (ev): -39.2957 -39.2957 -39.2909 -39.2909 -18.3080 -18.3080 -18.2942 -18.2942 -17.8285 -17.8285 -17.8128 -17.8128 -17.7760 -17.7760 -17.7575 -17.7575 0.6636 0.6636 1.8365 1.8365 6.4631 6.4631 7.1555 7.1555 7.4447 7.4447 8.0348 8.0348 9.2668 9.2668 9.7119 9.7119 12.3846 12.3846 12.5553 12.5553 12.9175 12.9177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5107-0.0000 ( 3132 PWs) bands (ev): -39.3049 -39.3049 -39.2872 -39.2872 -18.3181 -18.3181 -18.2729 -18.2729 -17.8401 -17.8401 -17.8036 -17.8036 -17.7678 -17.7678 -17.7099 -17.7099 -0.7344 -0.7344 3.8884 3.8884 5.0713 5.0713 7.4089 7.4089 7.9546 7.9546 8.1368 8.1368 10.4512 10.4512 11.2678 11.2678 11.3864 11.3864 11.5120 11.5120 12.0558 12.0558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5107 0.2059 ( 3158 PWs) bands (ev): -39.3033 -39.3033 -39.2874 -39.2874 -18.3174 -18.3174 -18.2767 -18.2767 -17.8402 -17.8402 -17.8045 -17.8045 -17.7720 -17.7720 -17.7181 -17.7181 -0.5568 -0.5568 3.7236 3.7236 5.2754 5.2754 7.2823 7.2823 7.6035 7.6035 8.0924 8.0924 10.0859 10.0859 10.7915 10.7915 11.7475 11.7476 11.9810 11.9811 12.2717 12.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5107 0.4118 ( 3161 PWs) bands (ev): -39.2994 -39.2994 -39.2884 -39.2884 -18.3151 -18.3151 -18.2869 -18.2869 -17.8401 -17.8401 -17.8070 -17.8070 -17.7793 -17.7793 -17.7369 -17.7369 -0.0301 -0.0301 3.0354 3.0354 5.8658 5.8658 6.7249 6.7249 7.6875 7.6875 7.9724 7.9724 9.5701 9.5701 10.2480 10.2480 12.1759 12.1759 12.4405 12.4406 12.6012 12.6054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5107 0.6177 ( 3156 PWs) bands (ev): -39.2947 -39.2947 -39.2908 -39.2908 -18.3099 -18.3099 -18.2994 -18.2994 -17.8389 -17.8389 -17.8118 -17.8118 -17.7801 -17.7801 -17.7539 -17.7539 0.8205 0.8205 1.9185 1.9185 6.6073 6.6073 6.9218 6.9218 7.2547 7.2547 7.6943 7.6943 9.4907 9.4907 9.8237 9.8237 12.5220 12.5220 12.5823 12.5823 12.8346 12.8347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7187-0.0000 ( 3141 PWs) bands (ev): -39.3019 -39.3019 -39.2902 -39.2902 -18.3088 -18.3088 -18.2826 -18.2826 -17.8305 -17.8305 -17.8091 -17.8091 -17.7631 -17.7631 -17.7195 -17.7195 -0.6452 -0.6452 3.5667 3.5667 5.0998 5.0998 7.8679 7.8679 7.9648 7.9648 8.1839 8.1839 10.4675 10.4675 10.9756 10.9756 11.4645 11.4645 11.6324 11.6325 11.6723 11.6723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7187 0.2059 ( 3138 PWs) bands (ev): -39.3007 -39.3007 -39.2901 -39.2901 -18.3092 -18.3092 -18.2858 -18.2858 -17.8353 -17.8353 -17.8083 -17.8083 -17.7661 -17.7661 -17.7252 -17.7252 -0.4687 -0.4687 3.4847 3.4847 5.3119 5.3119 7.0744 7.0744 8.0793 8.0793 8.1449 8.1449 10.0049 10.0049 10.9869 10.9869 11.3045 11.3045 12.0049 12.0049 12.2048 12.2048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.7187 0.4118 ( 3152 PWs) bands (ev): -39.2976 -39.2976 -39.2902 -39.2902 -18.3101 -18.3101 -18.2940 -18.2940 -17.8433 -17.8433 -17.8105 -17.8105 -17.7712 -17.7712 -17.7369 -17.7369 0.0544 0.0544 2.9890 2.9890 5.8914 5.8914 6.3120 6.3120 7.7628 7.7628 8.1041 8.1041 9.6648 9.6648 10.4265 10.4265 11.5768 11.5768 12.5644 12.5645 12.6033 12.6033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.7187 0.6177 ( 3152 PWs) bands (ev): -39.2940 -39.2940 -39.2914 -39.2914 -18.3094 -18.3094 -18.3032 -18.3032 -17.8476 -17.8476 -17.8154 -17.8154 -17.7743 -17.7743 -17.7446 -17.7446 0.8969 0.8969 1.9698 1.9698 6.3681 6.3681 6.5671 6.5671 7.2650 7.2650 7.6903 7.6903 9.7629 9.7629 10.0445 10.0445 11.9183 11.9183 12.3633 12.3633 12.9626 12.9628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9268-0.0000 ( 3165 PWs) bands (ev): -39.3006 -39.3006 -39.2926 -39.2926 -18.3007 -18.3007 -18.2816 -18.2816 -17.8233 -17.8233 -17.8022 -17.8022 -17.7594 -17.7594 -17.7285 -17.7285 -0.8291 -0.8291 2.9760 2.9760 5.9875 5.9875 8.0368 8.0368 8.1914 8.1914 9.0031 9.0031 10.5344 10.5344 10.7789 10.7789 10.8621 10.8621 11.7059 11.7059 11.8393 11.8396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9268 0.2059 ( 3149 PWs) bands (ev): -39.2995 -39.2995 -39.2923 -39.2923 -18.3020 -18.3020 -18.2850 -18.2850 -17.8307 -17.8307 -17.8012 -17.8012 -17.7625 -17.7625 -17.7305 -17.7305 -0.6380 -0.6380 3.0227 3.0227 6.1497 6.1497 6.9262 6.9262 8.1791 8.1791 8.8829 8.8829 9.9656 9.9656 10.9990 10.9990 11.4029 11.4029 11.9200 11.9200 12.0415 12.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.9268 0.4118 ( 3151 PWs) bands (ev): -39.2969 -39.2969 -39.2920 -39.2920 -18.3054 -18.3054 -18.2937 -18.2937 -17.8417 -17.8417 -17.8089 -17.8089 -17.7642 -17.7642 -17.7348 -17.7348 -0.0737 -0.0737 2.8543 2.8543 5.7523 5.7523 6.5604 6.5604 7.7569 7.7569 8.5668 8.5668 9.7099 9.7099 10.7804 10.7804 11.1906 11.1906 12.3363 12.3363 12.5384 12.5384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.9268 0.6177 ( 3147 PWs) bands (ev): -39.2942 -39.2942 -39.2924 -39.2924 -18.3072 -18.3072 -18.3028 -18.3028 -17.8469 -17.8469 -17.8204 -17.8204 -17.7626 -17.7626 -17.7380 -17.7380 0.8286 0.8286 1.9508 1.9508 5.8012 5.8012 6.4956 6.4956 7.5336 7.5336 8.0671 8.0671 10.0205 10.0205 10.4255 10.4255 11.2569 11.2569 11.7309 11.7309 12.9600 12.9604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3217 0.0000 ( 3157 PWs) bands (ev): -39.3033 -39.3033 -39.2912 -39.2912 -18.3039 -18.3039 -18.2670 -18.2670 -17.8232 -17.8232 -17.7903 -17.7903 -17.7588 -17.7588 -17.7279 -17.7279 -1.1108 -1.1108 2.6391 2.6391 7.2875 7.2875 8.0028 8.0028 8.3261 8.3261 9.3718 9.3718 10.3139 10.3139 11.0864 11.0864 11.2831 11.2831 11.7218 11.7218 11.7755 11.7755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3217 0.2059 ( 3155 PWs) bands (ev): -39.3021 -39.3021 -39.2911 -39.2911 -18.3051 -18.3051 -18.2717 -18.2717 -17.8289 -17.8289 -17.7895 -17.7895 -17.7654 -17.7654 -17.7276 -17.7276 -0.9047 -0.9047 2.7465 2.7465 6.7637 6.7637 7.4137 7.4137 8.1626 8.1626 9.4766 9.4766 10.0411 10.0411 11.0984 11.0984 11.3000 11.3000 11.6704 11.6704 12.0504 12.0504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3217 0.4118 ( 3148 PWs) bands (ev): -39.2989 -39.2989 -39.2913 -39.2913 -18.3072 -18.3072 -18.2839 -18.2839 -17.8375 -17.8375 -17.8030 -17.8030 -17.7640 -17.7640 -17.7306 -17.7306 -0.2970 -0.2970 2.7561 2.7561 5.3882 5.3882 7.4858 7.4858 7.8623 7.8623 9.1629 9.1629 9.5259 9.5259 10.7436 10.7436 11.3437 11.3437 12.1428 12.1428 12.3204 12.3204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3217 0.6177 ( 3169 PWs) bands (ev): -39.2953 -39.2953 -39.2926 -39.2926 -18.3062 -18.3062 -18.2979 -18.2979 -17.8393 -17.8393 -17.8219 -17.8219 -17.7544 -17.7544 -17.7373 -17.7373 0.6733 0.6733 1.8772 1.8772 5.4763 5.4763 6.4724 6.4724 8.1350 8.1350 8.6043 8.6043 9.8456 9.8456 10.3192 10.3192 11.4122 11.4122 11.7923 11.7923 12.7712 12.7713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1136-0.0000 ( 3148 PWs) bands (ev): -39.3066 -39.3066 -39.2885 -39.2885 -18.3114 -18.3114 -18.2545 -18.2545 -17.8303 -17.8303 -17.7865 -17.7865 -17.7560 -17.7560 -17.7202 -17.7202 -1.2933 -1.2933 2.6795 2.6795 7.6849 7.6849 8.1917 8.1917 8.4782 8.4782 9.1960 9.1960 10.1093 10.1093 11.0825 11.0825 11.5834 11.5834 11.6605 11.6606 11.7840 11.7840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1136 0.2059 ( 3148 PWs) bands (ev): -39.3050 -39.3050 -39.2887 -39.2887 -18.3115 -18.3115 -18.2602 -18.2602 -17.8323 -17.8323 -17.7847 -17.7847 -17.7659 -17.7659 -17.7218 -17.7218 -1.0800 -1.0800 2.7871 2.7871 6.6869 6.6869 8.0608 8.0608 8.2092 8.2092 9.4689 9.4689 10.4341 10.4341 10.8435 10.8435 11.0034 11.0034 11.5199 11.5199 12.1617 12.1617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1136 0.4118 ( 3154 PWs) bands (ev): -39.3011 -39.3011 -39.2898 -39.2898 -18.3107 -18.3107 -18.2751 -18.2751 -17.8355 -17.8355 -17.7948 -17.7948 -17.7705 -17.7705 -17.7289 -17.7289 -0.4517 -0.4517 2.7655 2.7655 5.3600 5.3600 7.7468 7.7468 8.2720 8.2720 9.2465 9.2465 9.5318 9.5318 10.4460 10.4460 11.5149 11.5149 11.9041 11.9041 12.2279 12.2279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1136 0.6177 ( 3174 PWs) bands (ev): -39.2963 -39.2963 -39.2923 -39.2923 -18.3056 -18.3056 -18.2929 -18.2929 -17.8324 -17.8324 -17.8178 -17.8178 -17.7569 -17.7569 -17.7414 -17.7414 0.5513 0.5513 1.8043 1.8043 5.5469 5.5469 6.6307 6.6307 8.4537 8.4537 8.8541 8.8541 9.4876 9.4876 9.9887 9.9887 11.8238 11.8238 12.3130 12.3130 12.6644 12.6644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0945-0.0000 ( 3155 PWs) bands (ev): -39.3080 -39.3080 -39.2864 -39.2864 -18.3184 -18.3184 -18.2522 -18.2522 -17.8391 -17.8391 -17.7886 -17.7886 -17.7593 -17.7593 -17.7110 -17.7110 -1.2625 -1.2625 3.0447 3.0447 6.9803 6.9803 7.7989 7.7989 8.3954 8.3954 9.1408 9.1408 10.6188 10.6188 10.8434 10.8434 11.1275 11.1275 11.6533 11.6533 11.9008 11.9008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0945 0.2059 ( 3154 PWs) bands (ev): -39.3063 -39.3063 -39.2868 -39.2868 -18.3174 -18.3174 -18.2578 -18.2578 -17.8381 -17.8381 -17.7884 -17.7884 -17.7672 -17.7672 -17.7171 -17.7171 -1.0532 -1.0532 3.0939 3.0939 6.6768 6.6768 7.4159 7.4159 7.9475 7.9475 9.3072 9.3072 10.1571 10.1571 10.9832 10.9832 11.2832 11.2832 11.7013 11.7013 12.2125 12.2126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7537 0.7537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0945 0.4118 ( 3160 PWs) bands (ev): -39.3019 -39.3019 -39.2884 -39.2884 -18.3141 -18.3141 -18.2728 -18.2728 -17.8358 -17.8358 -17.7900 -17.7900 -17.7806 -17.7806 -17.7316 -17.7316 -0.4367 -0.4367 2.8565 2.8565 5.6928 5.6928 7.6528 7.6528 7.7756 7.7756 8.9739 8.9739 9.3225 9.3225 10.4498 10.4498 11.7667 11.7667 12.1606 12.1606 12.5319 12.5319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.0945 0.6177 ( 3163 PWs) bands (ev): -39.2964 -39.2964 -39.2916 -39.2916 -18.3061 -18.3061 -18.2913 -18.2913 -17.8290 -17.8290 -17.8116 -17.8116 -17.7686 -17.7686 -17.7492 -17.7492 0.5472 0.5472 1.7862 1.7862 5.9615 5.9615 6.9274 6.9274 8.0670 8.0670 8.5170 8.5170 9.2852 9.2852 9.8362 9.8362 12.0653 12.0653 12.4010 12.4010 12.8347 12.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4539-0.0000 ( 3156 PWs) bands (ev): -39.3039 -39.3039 -39.2881 -39.2881 -18.3151 -18.3151 -18.2762 -18.2762 -17.8388 -17.8388 -17.8020 -17.8020 -17.7678 -17.7678 -17.7131 -17.7131 -0.7019 -0.7019 3.6704 3.6704 5.3867 5.3867 7.0626 7.0626 7.9467 7.9467 8.4172 8.4172 10.3683 10.3683 11.0710 11.0710 11.5249 11.5249 11.6843 11.6843 12.0914 12.0914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4539 0.2059 ( 3143 PWs) bands (ev): -39.3025 -39.3025 -39.2882 -39.2882 -18.3148 -18.3148 -18.2796 -18.2796 -17.8400 -17.8400 -17.8022 -17.8022 -17.7726 -17.7726 -17.7200 -17.7200 -0.5247 -0.5247 3.5739 3.5739 5.5141 5.5141 7.1554 7.1554 7.3805 7.3805 8.2964 8.2964 10.0725 10.0725 10.8035 10.8035 11.8135 11.8135 12.0136 12.0136 12.2115 12.2115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4539 0.4118 ( 3145 PWs) bands (ev): -39.2988 -39.2988 -39.2890 -39.2890 -18.3136 -18.3136 -18.2890 -18.2890 -17.8412 -17.8412 -17.8080 -17.8080 -17.7772 -17.7772 -17.7363 -17.7363 0.0005 0.0005 3.0055 3.0055 5.8712 5.8712 6.8021 6.8021 7.4755 7.4755 7.9824 7.9824 9.5296 9.5296 10.3215 10.3215 12.1283 12.1283 12.3560 12.3560 12.6262 12.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4539 0.6177 ( 3158 PWs) bands (ev): -39.2945 -39.2945 -39.2910 -39.2910 -18.3097 -18.3097 -18.3008 -18.3008 -17.8365 -17.8365 -17.8233 -17.8233 -17.7695 -17.7695 -17.7544 -17.7544 0.8477 0.8477 1.9349 1.9349 6.3944 6.3944 7.0184 7.0184 7.1951 7.1951 7.7680 7.7680 9.3794 9.3794 9.8032 9.8032 12.4009 12.4009 12.5355 12.5355 12.9657 12.9682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6620-0.0000 ( 3149 PWs) bands (ev): -39.3026 -39.3026 -39.2895 -39.2895 -18.3109 -18.3109 -18.2805 -18.2805 -17.8343 -17.8343 -17.8052 -17.8052 -17.7652 -17.7652 -17.7175 -17.7175 -0.6623 -0.6623 3.5692 3.5692 5.2707 5.2707 7.3894 7.3894 7.9253 7.9253 8.4470 8.4470 10.4045 10.4045 10.9315 10.9315 11.5426 11.5426 11.7651 11.7651 11.8871 11.8871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6620 0.2059 ( 3141 PWs) bands (ev): -39.3013 -39.3013 -39.2895 -39.2895 -18.3111 -18.3111 -18.2837 -18.2837 -17.8375 -17.8375 -17.8050 -17.8050 -17.7690 -17.7690 -17.7233 -17.7233 -0.4857 -0.4857 3.4917 3.4917 5.4467 5.4467 7.0601 7.0601 7.6754 7.6754 8.3244 8.3244 10.0410 10.0410 10.8449 10.8449 11.6184 11.6184 11.9967 11.9967 12.2373 12.2374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6620 0.4118 ( 3149 PWs) bands (ev): -39.2980 -39.2980 -39.2898 -39.2898 -18.3114 -18.3114 -18.2923 -18.2923 -17.8426 -17.8426 -17.8097 -17.8097 -17.7733 -17.7733 -17.7365 -17.7365 0.0380 0.0380 2.9888 2.9888 5.8836 5.8836 6.4945 6.4945 7.6561 7.6561 8.0445 8.0445 9.5644 9.5644 10.4158 10.4158 11.7669 11.7669 12.5123 12.5124 12.6035 12.6036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.6620 0.6177 ( 3152 PWs) bands (ev): -39.2942 -39.2942 -39.2913 -39.2913 -18.3095 -18.3095 -18.3025 -18.3025 -17.8435 -17.8435 -17.8198 -17.8198 -17.7710 -17.7710 -17.7482 -17.7482 0.8817 0.8817 1.9583 1.9583 6.3282 6.3282 6.7489 6.7489 7.2546 7.2546 7.7428 7.7428 9.5508 9.5508 9.9460 9.9460 12.0982 12.0982 12.4483 12.4483 12.9731 12.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8700-0.0000 ( 3165 PWs) bands (ev): -39.3006 -39.3006 -39.2926 -39.2926 -18.3007 -18.3007 -18.2816 -18.2816 -17.8233 -17.8233 -17.8022 -17.8022 -17.7594 -17.7594 -17.7285 -17.7285 -0.8291 -0.8291 2.9760 2.9760 5.9875 5.9875 8.0368 8.0368 8.1914 8.1914 9.0031 9.0031 10.5344 10.5344 10.7789 10.7789 10.8621 10.8621 11.7059 11.7059 11.8397 11.8398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8700 0.2059 ( 3149 PWs) bands (ev): -39.2995 -39.2995 -39.2923 -39.2923 -18.3020 -18.3020 -18.2850 -18.2850 -17.8307 -17.8307 -17.8012 -17.8012 -17.7625 -17.7625 -17.7305 -17.7305 -0.6380 -0.6380 3.0227 3.0227 6.1497 6.1497 6.9262 6.9262 8.1791 8.1791 8.8829 8.8829 9.9656 9.9656 10.9990 10.9990 11.4029 11.4029 11.9200 11.9200 12.0415 12.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.8700 0.4118 ( 3151 PWs) bands (ev): -39.2969 -39.2969 -39.2920 -39.2920 -18.3054 -18.3054 -18.2937 -18.2937 -17.8417 -17.8417 -17.8089 -17.8089 -17.7642 -17.7642 -17.7348 -17.7348 -0.0737 -0.0737 2.8543 2.8543 5.7523 5.7523 6.5604 6.5604 7.7569 7.7569 8.5668 8.5668 9.7099 9.7099 10.7804 10.7804 11.1906 11.1906 12.3363 12.3363 12.5384 12.5384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.8700 0.6177 ( 3147 PWs) bands (ev): -39.2942 -39.2942 -39.2924 -39.2924 -18.3072 -18.3072 -18.3028 -18.3028 -17.8469 -17.8469 -17.8204 -17.8204 -17.7626 -17.7626 -17.7380 -17.7380 0.8286 0.8286 1.9508 1.9508 5.8012 5.8012 6.4956 6.4956 7.5336 7.5336 8.0671 8.0671 10.0205 10.0205 10.4255 10.4255 11.2569 11.2569 11.7309 11.7309 12.9601 12.9606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 1.0781-0.0000 ( 3138 PWs) bands (ev): -39.2984 -39.2984 -39.2961 -39.2961 -18.2882 -18.2882 -18.2828 -18.2828 -17.8101 -17.8101 -17.7977 -17.7977 -17.7529 -17.7529 -17.7402 -17.7402 -1.0364 -1.0364 2.4682 2.4682 7.2714 7.2714 8.2516 8.2516 8.3749 8.3749 9.5835 9.5835 9.9364 9.9364 11.2768 11.2768 11.3978 11.3978 11.4508 11.4508 11.6978 11.6978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 1.0781 0.2059 ( 3151 PWs) bands (ev): -39.2976 -39.2976 -39.2955 -39.2955 -18.2913 -18.2913 -18.2862 -18.2862 -17.8226 -17.8226 -17.7951 -17.7951 -17.7582 -17.7582 -17.7356 -17.7356 -0.8320 -0.8320 2.5941 2.5941 6.8088 6.8088 7.3698 7.3698 8.2758 8.2758 9.6935 9.6935 9.8572 9.8572 11.0860 11.0860 11.5338 11.5338 11.6226 11.6226 11.8412 11.8412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 1.0781 0.4118 ( 3159 PWs) bands (ev): -39.2959 -39.2959 -39.2944 -39.2944 -18.2986 -18.2986 -18.2945 -18.2945 -17.8372 -17.8372 -17.8089 -17.8089 -17.7548 -17.7548 -17.7329 -17.7329 -0.2288 -0.2288 2.6966 2.6966 5.3020 5.3020 7.3535 7.3535 7.8811 7.8811 9.2690 9.2690 9.7051 9.7051 10.9049 10.9049 11.1374 11.1374 12.0319 12.0320 12.1887 12.1887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 1.0781 0.6177 ( 3155 PWs) bands (ev): -39.2942 -39.2942 -39.2937 -39.2937 -18.3044 -18.3044 -18.3026 -18.3026 -17.8430 -17.8430 -17.8253 -17.8253 -17.7487 -17.7487 -17.7331 -17.7331 0.7346 0.7346 1.9190 1.9190 5.2895 5.2895 6.2827 6.2827 8.1550 8.1550 8.6425 8.6425 10.2609 10.2609 10.7409 10.7409 10.8818 10.8818 11.3971 11.3972 12.6698 12.6700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1704-0.0000 ( 3154 PWs) bands (ev): -39.3008 -39.3008 -39.2943 -39.2943 -18.2934 -18.2934 -18.2727 -18.2727 -17.8105 -17.8105 -17.7923 -17.7923 -17.7531 -17.7531 -17.7392 -17.7392 -1.1515 -1.1515 2.3444 2.3444 8.2137 8.2137 8.2676 8.2676 8.4309 8.4309 9.2242 9.2242 9.7154 9.7154 11.3037 11.3037 11.5681 11.5681 11.8153 11.8153 11.8387 11.8388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1704 0.2059 ( 3155 PWs) bands (ev): -39.2998 -39.2998 -39.2939 -39.2939 -18.2960 -18.2960 -18.2771 -18.2771 -17.8215 -17.8215 -17.7901 -17.7901 -17.7605 -17.7605 -17.7333 -17.7333 -0.9416 -0.9416 2.4887 2.4887 6.7441 6.7441 8.2265 8.2265 8.2993 8.2993 9.3126 9.3126 10.6684 10.6684 10.8235 10.8235 11.2176 11.2176 11.3400 11.3400 11.9098 11.9098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1704 0.4118 ( 3156 PWs) bands (ev): -39.2975 -39.2975 -39.2934 -39.2934 -18.3017 -18.3017 -18.2882 -18.2882 -17.8348 -17.8348 -17.8071 -17.8071 -17.7545 -17.7545 -17.7307 -17.7307 -0.3223 -0.3223 2.6537 2.6537 5.1656 5.1656 7.5345 7.5345 8.3852 8.3852 9.3899 9.3899 9.7067 9.7067 10.7923 10.7923 11.1536 11.1536 11.8568 11.8568 12.0858 12.0858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1704 0.6177 ( 3169 PWs) bands (ev): -39.2950 -39.2950 -39.2935 -39.2935 -18.3048 -18.3048 -18.2999 -18.2999 -17.8379 -17.8379 -17.8276 -17.8276 -17.7432 -17.7432 -17.7345 -17.7345 0.6673 0.6673 1.8866 1.8866 5.1658 5.1658 6.2557 6.2557 8.5844 8.5844 9.0004 9.0004 9.8112 9.8112 10.3130 10.3130 11.4537 11.4537 11.9881 11.9881 12.2697 12.2697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.0377-0.0000 ( 3157 PWs) bands (ev): -39.3033 -39.3033 -39.2912 -39.2912 -18.3039 -18.3039 -18.2670 -18.2670 -17.8232 -17.8232 -17.7903 -17.7903 -17.7588 -17.7588 -17.7279 -17.7279 -1.1108 -1.1108 2.6391 2.6391 7.2875 7.2875 8.0028 8.0028 8.3261 8.3261 9.3718 9.3718 10.3139 10.3139 11.0864 11.0864 11.2831 11.2831 11.7218 11.7218 11.7755 11.7755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0377 0.2059 ( 3155 PWs) bands (ev): -39.3021 -39.3021 -39.2911 -39.2911 -18.3051 -18.3051 -18.2717 -18.2717 -17.8289 -17.8289 -17.7895 -17.7895 -17.7654 -17.7654 -17.7276 -17.7276 -0.9047 -0.9047 2.7465 2.7465 6.7637 6.7637 7.4137 7.4137 8.1626 8.1626 9.4766 9.4766 10.0411 10.0411 11.0984 11.0984 11.3000 11.3000 11.6704 11.6704 12.0504 12.0504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0377 0.4118 ( 3148 PWs) bands (ev): -39.2989 -39.2989 -39.2913 -39.2913 -18.3072 -18.3072 -18.2839 -18.2839 -17.8375 -17.8375 -17.8030 -17.8030 -17.7640 -17.7640 -17.7306 -17.7306 -0.2970 -0.2970 2.7561 2.7561 5.3882 5.3882 7.4858 7.4858 7.8623 7.8623 9.1629 9.1629 9.5259 9.5259 10.7436 10.7436 11.3437 11.3437 12.1428 12.1428 12.3203 12.3203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.0377 0.6177 ( 3169 PWs) bands (ev): -39.2953 -39.2953 -39.2926 -39.2926 -18.3062 -18.3062 -18.2979 -18.2979 -17.8393 -17.8393 -17.8219 -17.8219 -17.7544 -17.7544 -17.7373 -17.7373 0.6733 0.6733 1.8772 1.8772 5.4763 5.4763 6.4724 6.4724 8.1350 8.1350 8.6043 8.6043 9.8456 9.8456 10.3192 10.3192 11.4122 11.4122 11.7923 11.7923 12.7712 12.7712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.2458-0.0000 ( 3141 PWs) bands (ev): -39.3043 -39.3043 -39.2888 -39.2888 -18.3124 -18.3124 -18.2695 -18.2695 -17.8346 -17.8346 -17.7949 -17.7949 -17.7653 -17.7653 -17.7171 -17.7171 -0.9191 -0.9191 3.2090 3.2090 6.0705 6.0705 7.6361 7.6361 8.1111 8.1111 8.7926 8.7926 10.6838 10.6838 10.9441 10.9441 11.0167 11.0167 11.7073 11.7074 11.8181 11.8181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2458 0.2059 ( 3155 PWs) bands (ev): -39.3029 -39.3029 -39.2889 -39.2889 -18.3124 -18.3124 -18.2737 -18.2737 -17.8368 -17.8368 -17.7948 -17.7948 -17.7709 -17.7709 -17.7220 -17.7220 -0.7265 -0.7265 3.2186 3.2186 6.2006 6.2006 6.9608 6.9608 7.8805 7.8805 8.6969 8.6969 10.1008 10.1008 10.9159 10.9159 11.5991 11.5991 11.8967 11.8967 12.2070 12.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2458 0.4118 ( 3154 PWs) bands (ev): -39.2993 -39.2993 -39.2896 -39.2896 -18.3119 -18.3119 -18.2849 -18.2849 -17.8402 -17.8402 -17.8028 -17.8028 -17.7746 -17.7746 -17.7336 -17.7336 -0.1579 -0.1579 2.9092 2.9092 5.8720 5.8720 6.7699 6.7699 7.7073 7.7073 8.4322 8.4322 9.4970 9.4970 10.5162 10.5162 11.7128 11.7128 12.4896 12.4896 12.5498 12.5498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.2458 0.6177 ( 3156 PWs) bands (ev): -39.2950 -39.2950 -39.2916 -39.2916 -18.3081 -18.3081 -18.2984 -18.2984 -17.8386 -17.8386 -17.8193 -17.8193 -17.7667 -17.7667 -17.7464 -17.7464 0.7523 0.7523 1.8987 1.8987 6.0560 6.0560 6.7740 6.7740 7.5464 7.5464 8.0765 8.0765 9.5354 9.5354 10.0138 10.0138 11.8584 11.8584 12.1803 12.1803 12.9791 12.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2081 0.2059 ( 3161 PWs) bands (ev): -39.3087 -39.3087 -39.2845 -39.2845 -18.3242 -18.3242 -18.2498 -18.2498 -17.8438 -17.8438 -17.7936 -17.7936 -17.7618 -17.7618 -17.7112 -17.7112 -1.1606 -1.1606 3.3880 3.3880 6.6216 6.6216 7.2259 7.2259 7.9188 7.9188 9.2423 9.2423 10.2823 10.2823 10.7049 10.7049 11.4093 11.4093 11.7425 11.7425 12.3928 12.3929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2081 0.4118 ( 3164 PWs) bands (ev): -39.3035 -39.3035 -39.2868 -39.2868 -18.3173 -18.3173 -18.2660 -18.2660 -17.8315 -17.8315 -17.7964 -17.7964 -17.7755 -17.7755 -17.7370 -17.7370 -0.5381 -0.5381 2.9087 2.9087 6.1609 6.1609 7.2460 7.2460 7.8883 7.8883 8.9269 8.9269 9.3633 9.3633 10.1743 10.1743 12.0652 12.0652 12.2491 12.2491 12.6641 12.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4628 0.4628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2081 0.6177 ( 3166 PWs) bands (ev): -39.2970 -39.2970 -39.2910 -39.2910 -18.3051 -18.3051 -18.2868 -18.2868 -17.8159 -17.8159 -17.7978 -17.7978 -17.7849 -17.7849 -17.7647 -17.7647 0.4551 0.4551 1.7165 1.7165 6.4926 6.4926 7.3195 7.3195 7.9437 7.9437 8.4348 8.4348 8.9444 8.9444 9.4724 9.4724 12.5732 12.5732 12.7517 12.7517 12.7924 12.7924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4162 0.2059 ( 3151 PWs) bands (ev): -39.3056 -39.3056 -39.2862 -39.2862 -18.3200 -18.3200 -18.2650 -18.2650 -17.8415 -17.8415 -17.7954 -17.7954 -17.7723 -17.7723 -17.7151 -17.7151 -0.8295 -0.8295 3.5020 3.5020 5.9783 5.9783 7.2092 7.2092 7.7290 7.7290 8.4695 8.4695 10.1962 10.1962 10.8488 10.8488 11.6179 11.6179 11.9132 11.9132 12.1302 12.1302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1472 0.1472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4162 0.4118 ( 3163 PWs) bands (ev): -39.3011 -39.3011 -39.2878 -39.2878 -18.3161 -18.3161 -18.2779 -18.2779 -17.8368 -17.8368 -17.7982 -17.7982 -17.7828 -17.7828 -17.7352 -17.7352 -0.2558 -0.2558 2.9691 2.9691 6.1197 6.1197 6.8389 6.8389 7.6781 7.6781 8.3286 8.3286 9.4665 9.4665 10.2910 10.2910 12.1251 12.1251 12.5440 12.5440 12.5710 12.5710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4162 0.6177 ( 3164 PWs) bands (ev): -39.2957 -39.2957 -39.2909 -39.2909 -18.3080 -18.3080 -18.2942 -18.2942 -17.8285 -17.8285 -17.8128 -17.8128 -17.7760 -17.7760 -17.7575 -17.7575 0.6636 0.6636 1.8365 1.8365 6.4631 6.4631 7.1555 7.1555 7.4447 7.4447 8.0348 8.0348 9.2668 9.2668 9.7119 9.7119 12.3846 12.3846 12.5553 12.5553 12.9179 12.9183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6242 0.2059 ( 3143 PWs) bands (ev): -39.3025 -39.3025 -39.2882 -39.2882 -18.3148 -18.3148 -18.2796 -18.2796 -17.8400 -17.8400 -17.8022 -17.8022 -17.7726 -17.7726 -17.7200 -17.7200 -0.5247 -0.5247 3.5739 3.5739 5.5141 5.5141 7.1554 7.1554 7.3805 7.3805 8.2964 8.2964 10.0725 10.0725 10.8035 10.8035 11.8135 11.8135 12.0136 12.0136 12.2115 12.2115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6242 0.4118 ( 3145 PWs) bands (ev): -39.2988 -39.2988 -39.2890 -39.2890 -18.3136 -18.3136 -18.2890 -18.2890 -17.8412 -17.8412 -17.8080 -17.8080 -17.7772 -17.7772 -17.7363 -17.7363 0.0005 0.0005 3.0055 3.0055 5.8712 5.8712 6.8021 6.8021 7.4755 7.4755 7.9824 7.9824 9.5296 9.5296 10.3215 10.3215 12.1283 12.1283 12.3560 12.3560 12.6262 12.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6242 0.6177 ( 3158 PWs) bands (ev): -39.2945 -39.2945 -39.2910 -39.2910 -18.3097 -18.3097 -18.3008 -18.3008 -17.8365 -17.8365 -17.8233 -17.8233 -17.7695 -17.7695 -17.7544 -17.7544 0.8477 0.8477 1.9349 1.9349 6.3944 6.3944 7.0184 7.0184 7.1951 7.1951 7.7680 7.7680 9.3794 9.3794 9.8032 9.8032 12.4009 12.4009 12.5355 12.5355 12.9650 12.9667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.1513 0.2059 ( 3161 PWs) bands (ev): -39.3087 -39.3087 -39.2845 -39.2845 -18.3242 -18.3242 -18.2498 -18.2498 -17.8438 -17.8438 -17.7936 -17.7936 -17.7618 -17.7618 -17.7112 -17.7112 -1.1606 -1.1606 3.3880 3.3880 6.6216 6.6216 7.2259 7.2259 7.9188 7.9188 9.2423 9.2423 10.2823 10.2823 10.7049 10.7049 11.4093 11.4093 11.7425 11.7425 12.3930 12.3932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.1513 0.4118 ( 3164 PWs) bands (ev): -39.3035 -39.3035 -39.2868 -39.2868 -18.3173 -18.3173 -18.2660 -18.2660 -17.8315 -17.8315 -17.7964 -17.7964 -17.7755 -17.7755 -17.7370 -17.7370 -0.5381 -0.5381 2.9087 2.9087 6.1609 6.1609 7.2460 7.2460 7.8883 7.8883 8.9269 8.9269 9.3633 9.3633 10.1743 10.1743 12.0652 12.0652 12.2491 12.2491 12.6642 12.6644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4628 0.4628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.1513 0.6177 ( 3166 PWs) bands (ev): -39.2970 -39.2970 -39.2910 -39.2910 -18.3051 -18.3051 -18.2868 -18.2868 -17.8159 -17.8159 -17.7978 -17.7978 -17.7849 -17.7849 -17.7647 -17.7647 0.4551 0.4551 1.7165 1.7165 6.4926 6.4926 7.3195 7.3195 7.9437 7.9437 8.4348 8.4348 8.9444 8.9444 9.4724 9.4724 12.5732 12.5732 12.7517 12.7517 12.7927 12.7931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.3594 0.2059 ( 3153 PWs) bands (ev): -39.3066 -39.3066 -39.2853 -39.2853 -18.3228 -18.3228 -18.2617 -18.2617 -17.8429 -17.8429 -17.7981 -17.7981 -17.7705 -17.7705 -17.7126 -17.7126 -0.8730 -0.8730 3.6537 3.6537 5.7994 5.7994 7.2989 7.2989 7.8874 7.8874 8.2618 8.2618 10.2678 10.2678 10.7380 10.7380 11.5833 11.5833 11.9844 11.9844 12.1620 12.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.3594 0.4118 ( 3159 PWs) bands (ev): -39.3018 -39.3018 -39.2871 -39.2871 -18.3174 -18.3174 -18.2752 -18.2752 -17.8344 -17.8344 -17.8006 -17.8006 -17.7819 -17.7819 -17.7369 -17.7369 -0.2971 -0.2971 2.9932 2.9932 6.4062 6.4062 6.5846 6.5846 7.7750 7.7750 8.3060 8.3060 9.4888 9.4888 10.1988 10.1988 12.3369 12.3369 12.4579 12.4579 12.5833 12.5833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1243 0.1243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.3594 0.6177 ( 3165 PWs) bands (ev): -39.2959 -39.2959 -39.2907 -39.2907 -18.3078 -18.3078 -18.2925 -18.2925 -17.8260 -17.8260 -17.7996 -17.7996 -17.7891 -17.7891 -17.7617 -17.7617 0.6261 0.6261 1.8098 1.8098 6.7668 6.7668 7.2095 7.2095 7.3945 7.3945 7.9820 7.9820 9.2318 9.2318 9.6324 9.6324 12.5666 12.5666 12.6510 12.6510 12.8084 12.8085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.5675 0.2059 ( 3158 PWs) bands (ev): -39.3033 -39.3033 -39.2874 -39.2874 -18.3174 -18.3174 -18.2767 -18.2767 -17.8402 -17.8402 -17.8045 -17.8045 -17.7720 -17.7720 -17.7181 -17.7181 -0.5568 -0.5568 3.7236 3.7236 5.2754 5.2754 7.2823 7.2823 7.6035 7.6035 8.0924 8.0924 10.0859 10.0859 10.7915 10.7915 11.7475 11.7475 11.9810 11.9811 12.2719 12.2721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.5675 0.4118 ( 3161 PWs) bands (ev): -39.2994 -39.2994 -39.2884 -39.2884 -18.3151 -18.3151 -18.2869 -18.2869 -17.8401 -17.8401 -17.8070 -17.8070 -17.7793 -17.7793 -17.7369 -17.7369 -0.0301 -0.0301 3.0354 3.0354 5.8658 5.8658 6.7249 6.7249 7.6875 7.6875 7.9724 7.9724 9.5701 9.5701 10.2480 10.2480 12.1759 12.1759 12.4405 12.4407 12.6029 12.6070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.5675 0.6177 ( 3156 PWs) bands (ev): -39.2947 -39.2947 -39.2908 -39.2908 -18.3099 -18.3099 -18.2994 -18.2994 -17.8389 -17.8389 -17.8118 -17.8118 -17.7801 -17.7801 -17.7539 -17.7539 0.8205 0.8205 1.9185 1.9185 6.6073 6.6073 6.9218 6.9218 7.2547 7.2547 7.6943 7.6943 9.4907 9.4907 9.8237 9.8237 12.5220 12.5220 12.5823 12.5823 12.8347 12.8355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-17.8426 -17.8097 -17.8097 -17.7733 -17.7733 -17.7365 -17.7365 0.0380 0.0380 2.9888 2.9888 5.8836 5.8836 6.4945 6.4945 7.6561 7.6561 8.0445 8.0445 9.5644 9.5644 10.4158 10.4158 11.7669 11.7669 12.5123 12.5125 12.6033 12.6037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429-0.7755 0.6177 ( 3152 PWs) bands (ev): -39.2942 -39.2942 -39.2913 -39.2913 -18.3095 -18.3095 -18.3025 -18.3025 -17.8435 -17.8435 -17.8198 -17.8198 -17.7710 -17.7710 -17.7482 -17.7482 0.8817 0.8817 1.9583 1.9583 6.3282 6.3282 6.7489 6.7489 7.2546 7.2546 7.7428 7.7428 9.5508 9.5508 9.9460 9.9460 12.0982 12.0982 12.4483 12.4483 12.9746 12.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2649 0.2059 ( 3154 PWs) bands (ev): -39.3063 -39.3063 -39.2868 -39.2868 -18.3174 -18.3174 -18.2578 -18.2578 -17.8381 -17.8381 -17.7884 -17.7884 -17.7672 -17.7672 -17.7171 -17.7171 -1.0532 -1.0532 3.0939 3.0939 6.6768 6.6768 7.4159 7.4159 7.9475 7.9475 9.3072 9.3072 10.1571 10.1571 10.9832 10.9832 11.2832 11.2832 11.7013 11.7013 12.2125 12.2126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7537 0.7537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2649 0.4118 ( 3160 PWs) bands (ev): -39.3019 -39.3019 -39.2884 -39.2884 -18.3141 -18.3141 -18.2728 -18.2728 -17.8358 -17.8358 -17.7900 -17.7900 -17.7806 -17.7806 -17.7316 -17.7316 -0.4367 -0.4367 2.8565 2.8565 5.6928 5.6928 7.6528 7.6528 7.7756 7.7756 8.9739 8.9739 9.3225 9.3225 10.4498 10.4498 11.7667 11.7667 12.1606 12.1606 12.5319 12.5319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429 0.2649 0.6177 ( 3163 PWs) bands (ev): -39.2964 -39.2964 -39.2916 -39.2916 -18.3061 -18.3061 -18.2913 -18.2913 -17.8290 -17.8290 -17.8116 -17.8116 -17.7686 -17.7686 -17.7492 -17.7492 0.5472 0.5472 1.7862 1.7862 5.9615 5.9615 6.9274 6.9274 8.0670 8.0670 8.5170 8.5170 9.2852 9.2852 9.8362 9.8362 12.0653 12.0653 12.4010 12.4010 12.8347 12.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.0568 0.2059 ( 3146 PWs) bands (ev): -39.3087 -39.3087 -39.2851 -39.2851 -18.3219 -18.3219 -18.2480 -18.2480 -17.8417 -17.8417 -17.7900 -17.7900 -17.7592 -17.7592 -17.7132 -17.7132 -1.2326 -1.2326 3.1630 3.1630 6.7376 6.7376 7.5944 7.5944 8.1060 8.1060 9.7700 9.7700 10.2404 10.2404 10.5408 10.5408 11.1667 11.1667 11.8651 11.8651 12.2850 12.2850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.0568 0.4118 ( 3168 PWs) bands (ev): -39.3036 -39.3036 -39.2873 -39.2873 -18.3160 -18.3160 -18.2650 -18.2650 -17.8328 -17.8328 -17.7890 -17.7890 -17.7775 -17.7775 -17.7339 -17.7339 -0.5949 -0.5949 2.8543 2.8543 5.7973 5.7973 7.6860 7.6860 8.1454 8.1454 9.1877 9.1877 9.3624 9.3624 10.2490 10.2490 11.7552 11.7552 12.0136 12.0136 12.3210 12.3210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.0568 0.6177 ( 3161 PWs) bands (ev): -39.2972 -39.2972 -39.2914 -39.2914 -18.3045 -18.3045 -18.2863 -18.2863 -17.8203 -17.8203 -17.8012 -17.8012 -17.7768 -17.7768 -17.7567 -17.7567 0.4218 0.4218 1.7062 1.7062 6.1421 6.1421 7.1511 7.1511 8.3125 8.3125 8.7009 8.7009 8.9894 8.9894 9.5845 9.5845 12.3450 12.3450 12.6639 12.6640 12.6990 12.6991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.3026 0.2059 ( 3151 PWs) bands (ev): -39.3056 -39.3056 -39.2862 -39.2862 -18.3200 -18.3200 -18.2650 -18.2650 -17.8415 -17.8415 -17.7954 -17.7954 -17.7723 -17.7723 -17.7151 -17.7151 -0.8295 -0.8295 3.5020 3.5020 5.9783 5.9783 7.2092 7.2092 7.7290 7.7290 8.4695 8.4695 10.1962 10.1962 10.8488 10.8488 11.6179 11.6179 11.9132 11.9132 12.1302 12.1302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1472 0.1472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.3026 0.4118 ( 3163 PWs) bands (ev): -39.3011 -39.3011 -39.2878 -39.2878 -18.3161 -18.3161 -18.2779 -18.2779 -17.8368 -17.8368 -17.7982 -17.7982 -17.7828 -17.7828 -17.7352 -17.7352 -0.2558 -0.2558 2.9691 2.9691 6.1197 6.1197 6.8389 6.8389 7.6781 7.6781 8.3286 8.3286 9.4665 9.4665 10.2910 10.2910 12.1251 12.1251 12.5439 12.5439 12.5709 12.5709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-17.8045 -17.7720 -17.7720 -17.7181 -17.7181 -0.5568 -0.5568 3.7236 3.7236 5.2754 5.2754 7.2823 7.2823 7.6035 7.6035 8.0924 8.0924 10.0859 10.0859 10.7915 10.7915 11.7475 11.7475 11.9810 11.9810 12.2717 12.2717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.5107 0.4118 ( 3161 PWs) bands (ev): -39.2994 -39.2994 -39.2884 -39.2884 -18.3151 -18.3151 -18.2869 -18.2869 -17.8401 -17.8401 -17.8070 -17.8070 -17.7793 -17.7793 -17.7369 -17.7369 -0.0301 -0.0301 3.0354 3.0354 5.8658 5.8658 6.7249 6.7249 7.6875 7.6875 7.9724 7.9724 9.5701 9.5701 10.2480 10.2480 12.1759 12.1759 12.4404 12.4404 12.5908 12.5908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.5107 0.6177 ( 3156 PWs) bands (ev): -39.2947 -39.2947 -39.2908 -39.2908 -18.3099 -18.3099 -18.2994 -18.2994 -17.8389 -17.8389 -17.8118 -17.8118 -17.7801 -17.7801 -17.7539 -17.7539 0.8205 0.8205 1.9185 1.9185 6.6073 6.6073 6.9218 6.9218 7.2547 7.2547 7.6943 7.6943 9.4907 9.4907 9.8237 9.8237 12.5220 12.5220 12.5823 12.5823 12.8346 12.8353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.7187 0.2059 ( 3138 PWs) bands (ev): -39.3007 -39.3007 -39.2901 -39.2901 -18.3092 -18.3092 -18.2858 -18.2858 -17.8353 -17.8353 -17.8083 -17.8083 -17.7661 -17.7661 -17.7252 -17.7252 -0.4687 -0.4687 3.4847 3.4847 5.3119 5.3119 7.0744 7.0744 8.0793 8.0793 8.1449 8.1449 10.0049 10.0049 10.9869 10.9869 11.3045 11.3045 12.0049 12.0049 12.2048 12.2048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.7187 0.4118 ( 3152 PWs) bands (ev): -39.2976 -39.2976 -39.2902 -39.2902 -18.3101 -18.3101 -18.2940 -18.2940 -17.8433 -17.8433 -17.8105 -17.8105 -17.7712 -17.7712 -17.7369 -17.7369 0.0544 0.0544 2.9890 2.9890 5.8914 5.8914 6.3120 6.3120 7.7628 7.7628 8.1041 8.1041 9.6648 9.6648 10.4265 10.4265 11.5768 11.5768 12.5645 12.5645 12.6033 12.6033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.7187 0.6177 ( 3152 PWs) bands (ev): -39.2940 -39.2940 -39.2914 -39.2914 -18.3094 -18.3094 -18.3032 -18.3032 -17.8476 -17.8476 -17.8154 -17.8154 -17.7743 -17.7743 -17.7446 -17.7446 0.8969 0.8969 1.9698 1.9698 6.3681 6.3681 6.5671 6.5671 7.2650 7.2650 7.6903 7.6903 9.7629 9.7629 10.0445 10.0445 11.9183 11.9183 12.3633 12.3633 12.9626 12.9627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.9268 0.2059 ( 3149 PWs) bands (ev): -39.2995 -39.2995 -39.2923 -39.2923 -18.3020 -18.3020 -18.2850 -18.2850 -17.8307 -17.8307 -17.8012 -17.8012 -17.7625 -17.7625 -17.7305 -17.7305 -0.6380 -0.6380 3.0227 3.0227 6.1497 6.1497 6.9262 6.9262 8.1791 8.1791 8.8829 8.8829 9.9656 9.9656 10.9990 10.9990 11.4029 11.4029 11.9200 11.9200 12.0415 12.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.9268 0.4118 ( 3151 PWs) bands (ev): -39.2969 -39.2969 -39.2920 -39.2920 -18.3054 -18.3054 -18.2937 -18.2937 -17.8417 -17.8417 -17.8089 -17.8089 -17.7642 -17.7642 -17.7348 -17.7348 -0.0737 -0.0737 2.8543 2.8543 5.7523 5.7523 6.5604 6.5604 7.7569 7.7569 8.5668 8.5668 9.7099 9.7099 10.7804 10.7804 11.1906 11.1906 12.3363 12.3363 12.5384 12.5384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.9268 0.6177 ( 3147 PWs) bands (ev): -39.2942 -39.2942 -39.2924 -39.2924 -18.3072 -18.3072 -18.3028 -18.3028 -17.8469 -17.8469 -17.8204 -17.8204 -17.7626 -17.7626 -17.7380 -17.7380 0.8286 0.8286 1.9508 1.9508 5.8012 5.8012 6.4956 6.4956 7.5336 7.5336 8.0671 8.0671 10.0205 10.0205 10.4255 10.4255 11.2569 11.2569 11.7309 11.7309 12.9599 12.9599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857 0.3217 0.2059 ( 3155 PWs) bands (ev): -39.3021 -39.3021 -39.2911 -39.2911 -18.3051 -18.3051 -18.2717 -18.2717 -17.8289 -17.8289 -17.7895 -17.7895 -17.7654 -17.7654 -17.7276 -17.7276 -0.9047 -0.9047 2.7465 2.7465 6.7637 6.7637 7.4137 7.4137 8.1626 8.1626 9.4766 9.4766 10.0411 10.0411 11.0984 11.0984 11.3000 11.3000 11.6704 11.6704 12.0504 12.0505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.3217 0.4118 ( 3148 PWs) bands (ev): -39.2989 -39.2989 -39.2913 -39.2913 -18.3072 -18.3072 -18.2839 -18.2839 -17.8375 -17.8375 -17.8030 -17.8030 -17.7640 -17.7640 -17.7306 -17.7306 -0.2970 -0.2970 2.7561 2.7561 5.3882 5.3882 7.4858 7.4858 7.8623 7.8623 9.1629 9.1629 9.5259 9.5259 10.7436 10.7436 11.3437 11.3437 12.1428 12.1428 12.3203 12.3204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857 0.3217 0.6177 ( 3169 PWs) bands (ev): -39.2953 -39.2953 -39.2926 -39.2926 -18.3062 -18.3062 -18.2979 -18.2979 -17.8393 -17.8393 -17.8219 -17.8219 -17.7544 -17.7544 -17.7373 -17.7373 0.6733 0.6733 1.8772 1.8772 5.4763 5.4763 6.4724 6.4724 8.1350 8.1350 8.6043 8.6043 9.8456 9.8456 10.3192 10.3192 11.4122 11.4122 11.7923 11.7923 12.7712 12.7712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857 0.1136 0.2059 ( 3148 PWs) bands (ev): -39.3050 -39.3050 -39.2887 -39.2887 -18.3115 -18.3115 -18.2602 -18.2602 -17.8323 -17.8323 -17.7847 -17.7847 -17.7659 -17.7659 -17.7218 -17.7218 -1.0800 -1.0800 2.7871 2.7871 6.6869 6.6869 8.0608 8.0608 8.2092 8.2092 9.4689 9.4689 10.4341 10.4341 10.8435 10.8435 11.0034 11.0034 11.5199 11.5199 12.1617 12.1617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1136 0.4118 ( 3154 PWs) bands (ev): -39.3011 -39.3011 -39.2898 -39.2898 -18.3107 -18.3107 -18.2751 -18.2751 -17.8355 -17.8355 -17.7948 -17.7948 -17.7705 -17.7705 -17.7289 -17.7289 -0.4516 -0.4516 2.7655 2.7655 5.3600 5.3600 7.7468 7.7468 8.2720 8.2720 9.2465 9.2465 9.5318 9.5318 10.4460 10.4460 11.5149 11.5149 11.9041 11.9041 12.2279 12.2279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857 0.1136 0.6177 ( 3174 PWs) bands (ev): -39.2963 -39.2963 -39.2923 -39.2923 -18.3056 -18.3056 -18.2929 -18.2929 -17.8324 -17.8324 -17.8178 -17.8178 -17.7569 -17.7569 -17.7414 -17.7414 0.5513 0.5513 1.8043 1.8043 5.5469 5.5469 6.6307 6.6307 8.4537 8.4537 8.8541 8.8541 9.4876 9.4876 9.9887 9.9887 11.8238 11.8238 12.3130 12.3130 12.6644 12.6644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.0945 0.2059 ( 3154 PWs) bands (ev): -39.3063 -39.3063 -39.2868 -39.2868 -18.3174 -18.3174 -18.2578 -18.2578 -17.8381 -17.8381 -17.7884 -17.7884 -17.7672 -17.7672 -17.7171 -17.7171 -1.0532 -1.0532 3.0939 3.0939 6.6768 6.6768 7.4159 7.4159 7.9475 7.9475 9.3072 9.3072 10.1571 10.1571 10.9832 10.9832 11.2832 11.2832 11.7013 11.7013 12.2125 12.2126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7537 0.7537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.0945 0.4118 ( 3160 PWs) bands (ev): -39.3019 -39.3019 -39.2884 -39.2884 -18.3141 -18.3141 -18.2728 -18.2728 -17.8358 -17.8358 -17.7900 -17.7900 -17.7806 -17.7806 -17.7316 -17.7316 -0.4367 -0.4367 2.8565 2.8565 5.6928 5.6928 7.6528 7.6528 7.7756 7.7756 8.9739 8.9739 9.3225 9.3225 10.4498 10.4498 11.7667 11.7667 12.1606 12.1606 12.5319 12.5319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.0945 0.6177 ( 3163 PWs) bands (ev): -39.2964 -39.2964 -39.2916 -39.2916 -18.3061 -18.3061 -18.2913 -18.2913 -17.8290 -17.8290 -17.8116 -17.8116 -17.7686 -17.7686 -17.7492 -17.7492 0.5472 0.5472 1.7862 1.7862 5.9615 5.9615 6.9274 6.9274 8.0670 8.0670 8.5170 8.5170 9.2852 9.2852 9.8362 9.8362 12.0653 12.0653 12.4010 12.4010 12.8346 12.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.4539 0.2059 ( 3143 PWs) bands (ev): -39.3025 -39.3025 -39.2882 -39.2882 -18.3148 -18.3148 -18.2796 -18.2796 -17.8400 -17.8400 -17.8022 -17.8022 -17.7726 -17.7726 -17.7200 -17.7200 -0.5247 -0.5247 3.5739 3.5739 5.5141 5.5141 7.1554 7.1554 7.3805 7.3805 8.2964 8.2964 10.0725 10.0725 10.8035 10.8035 11.8134 11.8135 12.0136 12.0136 12.2115 12.2115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.4539 0.4118 ( 3145 PWs) bands (ev): -39.2988 -39.2988 -39.2890 -39.2890 -18.3136 -18.3136 -18.2890 -18.2890 -17.8412 -17.8412 -17.8080 -17.8080 -17.7772 -17.7772 -17.7363 -17.7363 0.0005 0.0005 3.0055 3.0055 5.8712 5.8712 6.8021 6.8021 7.4755 7.4755 7.9824 7.9824 9.5296 9.5296 10.3215 10.3215 12.1283 12.1283 12.3560 12.3560 12.6263 12.6263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.4539 0.6177 ( 3158 PWs) bands (ev): -39.2945 -39.2945 -39.2910 -39.2910 -18.3097 -18.3097 -18.3008 -18.3008 -17.8365 -17.8365 -17.8233 -17.8233 -17.7695 -17.7695 -17.7544 -17.7544 0.8477 0.8477 1.9349 1.9349 6.3944 6.3944 7.0184 7.0184 7.1951 7.1951 7.7680 7.7680 9.3794 9.3794 9.8032 9.8032 12.4009 12.4009 12.5355 12.5355 12.9658 12.9674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.6620 0.2059 ( 3141 PWs) bands (ev): -39.3013 -39.3013 -39.2895 -39.2895 -18.3111 -18.3111 -18.2837 -18.2837 -17.8375 -17.8375 -17.8050 -17.8050 -17.7690 -17.7690 -17.7233 -17.7233 -0.4857 -0.4857 3.4917 3.4917 5.4467 5.4467 7.0601 7.0601 7.6754 7.6754 8.3244 8.3244 10.0410 10.0410 10.8449 10.8449 11.6184 11.6184 11.9967 11.9967 12.2373 12.2374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.6620 0.4118 ( 3149 PWs) bands (ev): -39.2980 -39.2980 -39.2898 -39.2898 -18.3114 -18.3114 -18.2923 -18.2923 -17.8426 -17.8426 -17.8097 -17.8097 -17.7733 -17.7733 -17.7365 -17.7365 0.0380 0.0380 2.9888 2.9888 5.8836 5.8836 6.4945 6.4945 7.6561 7.6561 8.0445 8.0445 9.5644 9.5644 10.4158 10.4158 11.7669 11.7669 12.5123 12.5123 12.6033 12.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.6620 0.6177 ( 3152 PWs) bands (ev): -39.2942 -39.2942 -39.2913 -39.2913 -18.3095 -18.3095 -18.3025 -18.3025 -17.8435 -17.8435 -17.8198 -17.8198 -17.7710 -17.7710 -17.7482 -17.7482 0.8817 0.8817 1.9583 1.9583 6.3282 6.3282 6.7489 6.7489 7.2546 7.2546 7.7428 7.7428 9.5508 9.5508 9.9460 9.9460 12.0982 12.0982 12.4483 12.4483 12.9740 12.9759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.8700 0.2059 ( 3149 PWs) bands (ev): -39.2995 -39.2995 -39.2923 -39.2923 -18.3020 -18.3020 -18.2850 -18.2850 -17.8307 -17.8307 -17.8012 -17.8012 -17.7625 -17.7625 -17.7305 -17.7305 -0.6380 -0.6380 3.0227 3.0227 6.1497 6.1497 6.9262 6.9262 8.1791 8.1791 8.8829 8.8829 9.9656 9.9656 10.9990 10.9990 11.4029 11.4029 11.9200 11.9200 12.0415 12.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.8700 0.4118 ( 3151 PWs) bands (ev): -39.2969 -39.2969 -39.2920 -39.2920 -18.3054 -18.3054 -18.2937 -18.2937 -17.8417 -17.8417 -17.8089 -17.8089 -17.7642 -17.7642 -17.7348 -17.7348 -0.0737 -0.0737 2.8543 2.8543 5.7523 5.7523 6.5604 6.5604 7.7569 7.7569 8.5668 8.5668 9.7099 9.7099 10.7804 10.7804 11.1906 11.1906 12.3363 12.3363 12.5384 12.5384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.8700 0.6177 ( 3147 PWs) bands (ev): -39.2942 -39.2942 -39.2924 -39.2924 -18.3072 -18.3072 -18.3028 -18.3028 -17.8469 -17.8469 -17.8204 -17.8204 -17.7626 -17.7626 -17.7380 -17.7380 0.8286 0.8286 1.9508 1.9508 5.8012 5.8012 6.4956 6.4956 7.5336 7.5336 8.0671 8.0671 10.0205 10.0205 10.4255 10.4255 11.2569 11.2569 11.7309 11.7309 12.9599 12.9601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-1.0781 0.2059 ( 3151 PWs) bands (ev): -39.2976 -39.2976 -39.2955 -39.2955 -18.2913 -18.2913 -18.2862 -18.2862 -17.8226 -17.8226 -17.7951 -17.7951 -17.7582 -17.7582 -17.7356 -17.7356 -0.8320 -0.8320 2.5941 2.5941 6.8088 6.8088 7.3698 7.3698 8.2758 8.2758 9.6935 9.6935 9.8572 9.8572 11.0860 11.0860 11.5338 11.5338 11.6226 11.6226 11.8412 11.8412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-1.0781 0.4118 ( 3159 PWs) bands (ev): -39.2959 -39.2959 -39.2944 -39.2944 -18.2986 -18.2986 -18.2945 -18.2945 -17.8372 -17.8372 -17.8089 -17.8089 -17.7548 -17.7548 -17.7329 -17.7329 -0.2288 -0.2288 2.6966 2.6966 5.3020 5.3020 7.3535 7.3535 7.8811 7.8811 9.2690 9.2690 9.7051 9.7051 10.9049 10.9049 11.1374 11.1374 12.0319 12.0319 12.1887 12.1887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-1.0781 0.6177 ( 3155 PWs) bands (ev): -39.2942 -39.2942 -39.2937 -39.2937 -18.3044 -18.3044 -18.3026 -18.3026 -17.8430 -17.8430 -17.8253 -17.8253 -17.7487 -17.7487 -17.7331 -17.7331 0.7346 0.7346 1.9190 1.9190 5.2895 5.2895 6.2827 6.2827 8.1550 8.1550 8.6425 8.6425 10.2609 10.2609 10.7409 10.7409 10.8818 10.8818 11.3971 11.3971 12.6698 12.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1704 0.2059 ( 3155 PWs) bands (ev): -39.2998 -39.2998 -39.2939 -39.2939 -18.2960 -18.2960 -18.2771 -18.2771 -17.8215 -17.8215 -17.7901 -17.7901 -17.7605 -17.7605 -17.7333 -17.7333 -0.9416 -0.9416 2.4887 2.4887 6.7441 6.7441 8.2265 8.2265 8.2993 8.2993 9.3126 9.3126 10.6684 10.6684 10.8235 10.8235 11.2176 11.2176 11.3400 11.3400 11.9098 11.9098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1704 0.4118 ( 3156 PWs) bands (ev): -39.2975 -39.2975 -39.2934 -39.2934 -18.3017 -18.3017 -18.2882 -18.2882 -17.8348 -17.8348 -17.8071 -17.8071 -17.7545 -17.7545 -17.7307 -17.7307 -0.3223 -0.3223 2.6537 2.6537 5.1656 5.1656 7.5345 7.5345 8.3852 8.3852 9.3899 9.3899 9.7067 9.7067 10.7923 10.7923 11.1536 11.1536 11.8568 11.8568 12.0858 12.0858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286 0.1704 0.6177 ( 3169 PWs) bands (ev): -39.2950 -39.2950 -39.2935 -39.2935 -18.3048 -18.3048 -18.2999 -18.2999 -17.8379 -17.8379 -17.8276 -17.8276 -17.7432 -17.7432 -17.7345 -17.7345 0.6673 0.6673 1.8866 1.8866 5.1658 5.1658 6.2557 6.2557 8.5844 8.5844 9.0004 9.0004 9.8112 9.8112 10.3130 10.3130 11.4537 11.4537 11.9881 11.9881 12.2697 12.2697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.0377 0.2059 ( 3155 PWs) bands (ev): -39.3021 -39.3021 -39.2911 -39.2911 -18.3051 -18.3051 -18.2717 -18.2717 -17.8289 -17.8289 -17.7895 -17.7895 -17.7654 -17.7654 -17.7276 -17.7276 -0.9047 -0.9047 2.7465 2.7465 6.7637 6.7637 7.4137 7.4137 8.1626 8.1626 9.4766 9.4766 10.0411 10.0411 11.0984 11.0984 11.3000 11.3000 11.6704 11.6704 12.0504 12.0504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0377 0.4118 ( 3148 PWs) bands (ev): -39.2989 -39.2989 -39.2913 -39.2913 -18.3072 -18.3072 -18.2839 -18.2839 -17.8375 -17.8375 -17.8030 -17.8030 -17.7640 -17.7640 -17.7306 -17.7306 -0.2970 -0.2970 2.7561 2.7561 5.3882 5.3882 7.4858 7.4858 7.8623 7.8623 9.1629 9.1629 9.5259 9.5259 10.7436 10.7436 11.3437 11.3437 12.1428 12.1428 12.3203 12.3203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.0377 0.6177 ( 3169 PWs) bands (ev): -39.2953 -39.2953 -39.2926 -39.2926 -18.3062 -18.3062 -18.2979 -18.2979 -17.8393 -17.8393 -17.8219 -17.8219 -17.7544 -17.7544 -17.7373 -17.7373 0.6733 0.6733 1.8772 1.8772 5.4763 5.4763 6.4724 6.4724 8.1350 8.1350 8.6043 8.6043 9.8456 9.8456 10.3192 10.3192 11.4122 11.4122 11.7923 11.7923 12.7712 12.7713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.2458 0.2059 ( 3155 PWs) bands (ev): -39.3029 -39.3029 -39.2889 -39.2889 -18.3124 -18.3124 -18.2737 -18.2737 -17.8368 -17.8368 -17.7948 -17.7948 -17.7709 -17.7709 -17.7220 -17.7220 -0.7265 -0.7265 3.2186 3.2186 6.2006 6.2006 6.9608 6.9608 7.8805 7.8805 8.6969 8.6969 10.1008 10.1008 10.9159 10.9159 11.5991 11.5991 11.8967 11.8967 12.2070 12.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2458 0.4118 ( 3154 PWs) bands (ev): -39.2993 -39.2993 -39.2896 -39.2896 -18.3119 -18.3119 -18.2849 -18.2849 -17.8402 -17.8402 -17.8028 -17.8028 -17.7746 -17.7746 -17.7336 -17.7336 -0.1579 -0.1579 2.9092 2.9092 5.8721 5.8721 6.7699 6.7699 7.7073 7.7073 8.4322 8.4322 9.4970 9.4970 10.5162 10.5162 11.7128 11.7128 12.4897 12.4900 12.5498 12.5499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.2458 0.6177 ( 3156 PWs) bands (ev): -39.2950 -39.2950 -39.2916 -39.2916 -18.3081 -18.3081 -18.2984 -18.2984 -17.8386 -17.8386 -17.8193 -17.8193 -17.7667 -17.7667 -17.7464 -17.7464 0.7523 0.7523 1.8987 1.8987 6.0560 6.0560 6.7740 6.7740 7.5464 7.5464 8.0765 8.0765 9.5354 9.5354 10.0138 10.0138 11.8584 11.8584 12.1803 12.1803 12.9791 12.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1723 ev ! total energy = -219.59326132 Ry Harris-Foulkes estimate = -219.59326133 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -72.33647700 Ry hartree contribution = 45.73143063 Ry xc contribution = -48.52191809 Ry ewald contribution = -144.46618709 Ry smearing contrib. (-TS) = -0.00010977 Ry convergence has been achieved in 10 iterations Writing output data file ScGe.save init_run : 3.97s CPU 4.15s WALL ( 1 calls) electrons : 144.27s CPU 147.55s WALL ( 1 calls) Called by init_run: wfcinit : 3.76s CPU 3.86s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 126.68s CPU 129.74s WALL ( 11 calls) sum_band : 17.00s CPU 17.20s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.07s CPU 0.06s WALL ( 11 calls) newd : 0.48s CPU 0.50s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.26s WALL ( 3956 calls) cegterg : 122.34s CPU 124.51s WALL ( 1892 calls) Called by sum_band: sum_band:bec : 4.28s CPU 4.12s WALL ( 1892 calls) addusdens : 0.34s CPU 0.35s WALL ( 11 calls) Called by *egterg: h_psi : 67.47s CPU 68.71s WALL ( 10843 calls) s_psi : 4.04s CPU 4.08s WALL ( 10843 calls) g_psi : 0.15s CPU 0.17s WALL ( 8779 calls) cdiaghg : 44.11s CPU 44.90s WALL ( 10499 calls) cegterg:over : 3.43s CPU 3.41s WALL ( 8779 calls) cegterg:upda : 2.98s CPU 2.96s WALL ( 8779 calls) cegterg:last : 0.93s CPU 0.99s WALL ( 1980 calls) cdiaghg:chol : 2.35s CPU 2.49s WALL ( 10499 calls) cdiaghg:inve : 1.21s CPU 1.29s WALL ( 10499 calls) cdiaghg:para : 2.39s CPU 2.57s WALL ( 20998 calls) Called by h_psi: h_psi:vloc : 59.38s CPU 60.65s WALL ( 10843 calls) h_psi:vnl : 7.93s CPU 7.89s WALL ( 10843 calls) add_vuspsi : 3.98s CPU 3.94s WALL ( 10843 calls) General routines calbec : 4.97s CPU 4.94s WALL ( 12735 calls) fft : 0.12s CPU 0.12s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 61.54s CPU 62.91s WALL ( 1043684 calls) interpolate : 0.05s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 25.38s CPU 25.75s WALL ( 1044107 calls) PWSCF : 2m34.30s CPU 2m41.82s WALL This run was terminated on: 18:37: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=