Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 4:57 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 19 6 1962 313 62 Max 65 20 7 1965 324 67 Sum 2333 691 241 70685 11415 2327 bravais-lattice index = 14 lattice parameter (alat) = 8.2566 a.u. unit-cell volume = 254.6634 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 8.256551 celldm(2)= 1.000000 celldm(3)= 0.682050 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.748294 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.748294 0.663367 0.000000 ) a(3) = ( 0.000000 0.000000 0.682050 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.128023 -0.000000 ) b(2) = ( 0.000000 1.507460 -0.000000 ) b(3) = ( 0.000000 0.000000 1.466167 ) PseudoPot. # 1 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 B 3.00 10.81100 B( 1.00) V 13.00 50.94150 V( 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= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1832709), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3665419), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.5498128), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.7330837), wk = 0.0019531 k( 6) = ( 0.0000000 0.1884326 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1884326 0.1832709), wk = 0.0039062 k( 8) = ( 0.0000000 0.1884326 0.3665419), wk = 0.0039062 k( 9) = ( 0.0000000 0.1884326 0.5498128), wk = 0.0039062 k( 10) = ( 0.0000000 0.1884326 -0.7330837), wk = 0.0039062 k( 11) = ( 0.0000000 0.3768651 -0.0000000), wk = 0.0039062 k( 12) = ( 0.0000000 0.3768651 0.1832709), wk = 0.0039062 k( 13) = ( 0.0000000 0.3768651 0.3665419), wk = 0.0039062 k( 14) = ( 0.0000000 0.3768651 0.5498128), wk = 0.0039062 k( 15) = ( 0.0000000 0.3768651 -0.7330837), wk = 0.0039062 k( 16) = ( 0.0000000 0.5652977 -0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 0.5652977 0.1832709), wk = 0.0039062 k( 18) = ( 0.0000000 0.5652977 0.3665419), wk = 0.0039062 k( 19) = ( 0.0000000 0.5652977 0.5498128), wk = 0.0039062 k( 20) = ( 0.0000000 0.5652977 -0.7330837), wk = 0.0039062 k( 21) = ( 0.0000000 -0.7537302 0.0000000), wk = 0.0019531 k( 22) = ( 0.0000000 -0.7537302 0.1832709), wk = 0.0039062 k( 23) = ( 0.0000000 -0.7537302 0.3665419), wk = 0.0039062 k( 24) = ( 0.0000000 -0.7537302 0.5498128), wk = 0.0039062 k( 25) = ( 0.0000000 -0.7537302 -0.7330837), wk = 0.0019531 k( 26) = ( 0.1250000 0.1410029 -0.0000000), wk = 0.0039062 k( 27) = ( 0.1250000 0.1410029 0.1832709), wk = 0.0039062 k( 28) = ( 0.1250000 0.1410029 0.3665419), wk = 0.0039062 k( 29) = ( 0.1250000 0.1410029 0.5498128), wk = 0.0039062 k( 30) = ( 0.1250000 0.1410029 -0.7330837), wk = 0.0039062 k( 31) = ( 0.1250000 0.3294355 -0.0000000), wk = 0.0039062 k( 32) = ( 0.1250000 0.3294355 0.1832709), wk = 0.0039062 k( 33) = ( 0.1250000 0.3294355 0.3665419), wk = 0.0039062 k( 34) = ( 0.1250000 0.3294355 0.5498128), wk = 0.0039062 k( 35) = ( 0.1250000 0.3294355 -0.7330837), wk = 0.0039062 k( 36) = ( 0.1250000 0.5178680 -0.0000000), wk = 0.0039062 k( 37) = ( 0.1250000 0.5178680 0.1832709), wk = 0.0039062 k( 38) = ( 0.1250000 0.5178680 0.3665419), wk = 0.0039062 k( 39) = ( 0.1250000 0.5178680 0.5498128), wk = 0.0039062 k( 40) = ( 0.1250000 0.5178680 -0.7330837), wk = 0.0039062 k( 41) = ( 0.1250000 0.7063006 -0.0000000), wk = 0.0039062 k( 42) = ( 0.1250000 0.7063006 0.1832709), wk = 0.0039062 k( 43) = ( 0.1250000 0.7063006 0.3665419), wk = 0.0039062 k( 44) = ( 0.1250000 0.7063006 0.5498128), wk = 0.0039062 k( 45) = ( 0.1250000 0.7063006 -0.7330837), wk = 0.0039062 k( 46) = ( 0.1250000 -0.6127273 0.0000000), wk = 0.0039062 k( 47) = ( 0.1250000 -0.6127273 0.1832709), wk = 0.0039062 k( 48) = ( 0.1250000 -0.6127273 0.3665419), wk = 0.0039062 k( 49) = ( 0.1250000 -0.6127273 0.5498128), wk = 0.0039062 k( 50) = ( 0.1250000 -0.6127273 -0.7330837), wk = 0.0039062 k( 51) = ( 0.1250000 -0.4242947 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 -0.4242947 0.1832709), wk = 0.0039062 k( 53) = ( 0.1250000 -0.4242947 0.3665419), wk = 0.0039062 k( 54) = ( 0.1250000 -0.4242947 0.5498128), wk = 0.0039062 k( 55) = ( 0.1250000 -0.4242947 -0.7330837), wk = 0.0039062 k( 56) = ( 0.1250000 -0.2358622 0.0000000), wk = 0.0039062 k( 57) = ( 0.1250000 -0.2358622 0.1832709), wk = 0.0039062 k( 58) = ( 0.1250000 -0.2358622 0.3665419), wk = 0.0039062 k( 59) = ( 0.1250000 -0.2358622 0.5498128), wk = 0.0039062 k( 60) = ( 0.1250000 -0.2358622 -0.7330837), wk = 0.0039062 k( 61) = ( 0.1250000 -0.0474296 -0.0000000), wk = 0.0039062 k( 62) = ( 0.1250000 -0.0474296 0.1832709), wk = 0.0039062 k( 63) = ( 0.1250000 -0.0474296 0.3665419), wk = 0.0039062 k( 64) = ( 0.1250000 -0.0474296 0.5498128), wk = 0.0039062 k( 65) = ( 0.1250000 -0.0474296 -0.7330837), wk = 0.0039062 k( 66) = ( 0.2500000 0.2820059 -0.0000000), wk = 0.0039062 k( 67) = ( 0.2500000 0.2820059 0.1832709), wk = 0.0039062 k( 68) = ( 0.2500000 0.2820059 0.3665419), wk = 0.0039062 k( 69) = ( 0.2500000 0.2820059 0.5498128), wk = 0.0039062 k( 70) = ( 0.2500000 0.2820059 -0.7330837), wk = 0.0039062 k( 71) = ( 0.2500000 0.4704384 -0.0000000), wk = 0.0039062 k( 72) = ( 0.2500000 0.4704384 0.1832709), wk = 0.0039062 k( 73) = ( 0.2500000 0.4704384 0.3665419), wk = 0.0039062 k( 74) = ( 0.2500000 0.4704384 0.5498128), wk = 0.0039062 k( 75) = ( 0.2500000 0.4704384 -0.7330837), wk = 0.0039062 k( 76) = ( 0.2500000 0.6588710 -0.0000000), wk = 0.0039062 k( 77) = ( 0.2500000 0.6588710 0.1832709), wk = 0.0039062 k( 78) = ( 0.2500000 0.6588710 0.3665419), wk = 0.0039062 k( 79) = ( 0.2500000 0.6588710 0.5498128), wk = 0.0039062 k( 80) = ( 0.2500000 0.6588710 -0.7330837), wk = 0.0039062 k( 81) = ( 0.2500000 0.8473035 -0.0000000), wk = 0.0039062 k( 82) = ( 0.2500000 0.8473035 0.1832709), wk = 0.0039062 k( 83) = ( 0.2500000 0.8473035 0.3665419), wk = 0.0039062 k( 84) = ( 0.2500000 0.8473035 0.5498128), wk = 0.0039062 k( 85) = ( 0.2500000 0.8473035 -0.7330837), wk = 0.0039062 k( 86) = ( 0.2500000 -0.4717243 0.0000000), wk = 0.0039062 k( 87) = ( 0.2500000 -0.4717243 0.1832709), wk = 0.0039062 k( 88) = ( 0.2500000 -0.4717243 0.3665419), wk = 0.0039062 k( 89) = ( 0.2500000 -0.4717243 0.5498128), wk = 0.0039062 k( 90) = ( 0.2500000 -0.4717243 -0.7330837), wk = 0.0039062 k( 91) = ( 0.2500000 -0.2832918 0.0000000), wk = 0.0039062 k( 92) = ( 0.2500000 -0.2832918 0.1832709), wk = 0.0039062 k( 93) = ( 0.2500000 -0.2832918 0.3665419), wk = 0.0039062 k( 94) = ( 0.2500000 -0.2832918 0.5498128), wk = 0.0039062 k( 95) = ( 0.2500000 -0.2832918 -0.7330837), wk = 0.0039062 k( 96) = ( 0.2500000 -0.0948592 -0.0000000), wk = 0.0039062 k( 97) = ( 0.2500000 -0.0948592 0.1832709), wk = 0.0039062 k( 98) = ( 0.2500000 -0.0948592 0.3665419), wk = 0.0039062 k( 99) = ( 0.2500000 -0.0948592 0.5498128), wk = 0.0039062 k( 100) = ( 0.2500000 -0.0948592 -0.7330837), wk = 0.0039062 k( 101) = ( 0.2500000 0.0935733 -0.0000000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0935733 0.1832709), wk = 0.0039062 k( 103) = ( 0.2500000 0.0935733 0.3665419), wk = 0.0039062 k( 104) = ( 0.2500000 0.0935733 0.5498128), wk = 0.0039062 k( 105) = ( 0.2500000 0.0935733 -0.7330837), wk = 0.0039062 k( 106) = ( 0.3750000 0.4230088 -0.0000000), wk = 0.0039062 k( 107) = ( 0.3750000 0.4230088 0.1832709), wk = 0.0039062 k( 108) = ( 0.3750000 0.4230088 0.3665419), wk = 0.0039062 k( 109) = ( 0.3750000 0.4230088 0.5498128), wk = 0.0039062 k( 110) = ( 0.3750000 0.4230088 -0.7330837), wk = 0.0039062 k( 111) = ( 0.3750000 0.6114413 -0.0000000), wk = 0.0039062 k( 112) = ( 0.3750000 0.6114413 0.1832709), wk = 0.0039062 k( 113) = ( 0.3750000 0.6114413 0.3665419), wk = 0.0039062 k( 114) = ( 0.3750000 0.6114413 0.5498128), wk = 0.0039062 k( 115) = ( 0.3750000 0.6114413 -0.7330837), wk = 0.0039062 k( 116) = ( 0.3750000 0.7998739 -0.0000000), wk = 0.0039062 k( 117) = ( 0.3750000 0.7998739 0.1832709), wk = 0.0039062 k( 118) = ( 0.3750000 0.7998739 0.3665419), wk = 0.0039062 k( 119) = ( 0.3750000 0.7998739 0.5498128), wk = 0.0039062 k( 120) = ( 0.3750000 0.7998739 -0.7330837), wk = 0.0039062 k( 121) = ( 0.3750000 0.9883065 -0.0000000), wk = 0.0039062 k( 122) = ( 0.3750000 0.9883065 0.1832709), wk = 0.0039062 k( 123) = ( 0.3750000 0.9883065 0.3665419), wk = 0.0039062 k( 124) = ( 0.3750000 0.9883065 0.5498128), wk = 0.0039062 k( 125) = ( 0.3750000 0.9883065 -0.7330837), wk = 0.0039062 k( 126) = ( 0.3750000 -0.3307214 0.0000000), wk = 0.0039062 k( 127) = ( 0.3750000 -0.3307214 0.1832709), wk = 0.0039062 k( 128) = ( 0.3750000 -0.3307214 0.3665419), wk = 0.0039062 k( 129) = ( 0.3750000 -0.3307214 0.5498128), wk = 0.0039062 k( 130) = ( 0.3750000 -0.3307214 -0.7330837), wk = 0.0039062 k( 131) = ( 0.3750000 -0.1422889 -0.0000000), wk = 0.0039062 k( 132) = ( 0.3750000 -0.1422889 0.1832709), wk = 0.0039062 k( 133) = ( 0.3750000 -0.1422889 0.3665419), wk = 0.0039062 k( 134) = ( 0.3750000 -0.1422889 0.5498128), wk = 0.0039062 k( 135) = ( 0.3750000 -0.1422889 -0.7330837), wk = 0.0039062 k( 136) = ( 0.3750000 0.0461437 -0.0000000), wk = 0.0039062 k( 137) = ( 0.3750000 0.0461437 0.1832709), wk = 0.0039062 k( 138) = ( 0.3750000 0.0461437 0.3665419), wk = 0.0039062 k( 139) = ( 0.3750000 0.0461437 0.5498128), wk = 0.0039062 k( 140) = ( 0.3750000 0.0461437 -0.7330837), wk = 0.0039062 k( 141) = ( 0.3750000 0.2345762 -0.0000000), wk = 0.0039062 k( 142) = ( 0.3750000 0.2345762 0.1832709), wk = 0.0039062 k( 143) = ( 0.3750000 0.2345762 0.3665419), wk = 0.0039062 k( 144) = ( 0.3750000 0.2345762 0.5498128), wk = 0.0039062 k( 145) = ( 0.3750000 0.2345762 -0.7330837), wk = 0.0039062 k( 146) = ( -0.5000000 -0.5640117 0.0000000), wk = 0.0019531 k( 147) = ( -0.5000000 -0.5640117 0.1832709), wk = 0.0039062 k( 148) = ( -0.5000000 -0.5640117 0.3665419), wk = 0.0039062 k( 149) = ( -0.5000000 -0.5640117 0.5498128), wk = 0.0039062 k( 150) = ( -0.5000000 -0.5640117 -0.7330837), wk = 0.0019531 k( 151) = ( -0.5000000 -0.3755792 0.0000000), wk = 0.0039062 k( 152) = ( -0.5000000 -0.3755792 0.1832709), wk = 0.0039062 k( 153) = ( -0.5000000 -0.3755792 0.3665419), wk = 0.0039062 k( 154) = ( -0.5000000 -0.3755792 0.5498128), wk = 0.0039062 k( 155) = ( -0.5000000 -0.3755792 -0.7330837), wk = 0.0039062 k( 156) = ( -0.5000000 -0.1871466 0.0000000), wk = 0.0039062 k( 157) = ( -0.5000000 -0.1871466 0.1832709), wk = 0.0039062 k( 158) = ( -0.5000000 -0.1871466 0.3665419), wk = 0.0039062 k( 159) = ( -0.5000000 -0.1871466 0.5498128), wk = 0.0039062 k( 160) = ( -0.5000000 -0.1871466 -0.7330837), wk = 0.0039062 k( 161) = ( -0.5000000 0.0012859 0.0000000), wk = 0.0039062 k( 162) = ( -0.5000000 0.0012859 0.1832709), wk = 0.0039062 k( 163) = ( -0.5000000 0.0012859 0.3665419), wk = 0.0039062 k( 164) = ( -0.5000000 0.0012859 0.5498128), wk = 0.0039062 k( 165) = ( -0.5000000 0.0012859 -0.7330837), wk = 0.0039062 k( 166) = ( -0.5000000 -1.3177419 0.0000000), wk = 0.0019531 k( 167) = ( -0.5000000 -1.3177419 0.1832709), wk = 0.0039062 k( 168) = ( -0.5000000 -1.3177419 0.3665419), wk = 0.0039062 k( 169) = ( -0.5000000 -1.3177419 0.5498128), wk = 0.0039062 k( 170) = ( -0.5000000 -1.3177419 -0.7330837), wk = 0.0019531 k( 171) = ( 0.0000000 -0.1884326 0.1832709), wk = 0.0039062 k( 172) = ( 0.0000000 -0.1884326 0.3665419), wk = 0.0039062 k( 173) = ( 0.0000000 -0.1884326 0.5498128), wk = 0.0039062 k( 174) = ( 0.0000000 -0.3768651 0.1832709), wk = 0.0039062 k( 175) = ( 0.0000000 -0.3768651 0.3665419), wk = 0.0039062 k( 176) = ( 0.0000000 -0.3768651 0.5498128), wk = 0.0039062 k( 177) = ( 0.0000000 -0.5652977 0.1832709), wk = 0.0039062 k( 178) = ( 0.0000000 -0.5652977 0.3665419), wk = 0.0039062 k( 179) = ( 0.0000000 -0.5652977 0.5498128), wk = 0.0039062 k( 180) = ( -0.1250000 -0.1410029 0.1832709), wk = 0.0039062 k( 181) = ( -0.1250000 -0.1410029 0.3665419), wk = 0.0039062 k( 182) = ( -0.1250000 -0.1410029 0.5498128), wk = 0.0039062 k( 183) = ( -0.1250000 -0.3294355 0.1832709), wk = 0.0039062 k( 184) = ( -0.1250000 -0.3294355 0.3665419), wk = 0.0039062 k( 185) = ( -0.1250000 -0.3294355 0.5498128), wk = 0.0039062 k( 186) = ( -0.1250000 -0.5178680 0.1832709), wk = 0.0039062 k( 187) = ( -0.1250000 -0.5178680 0.3665419), wk = 0.0039062 k( 188) = ( -0.1250000 -0.5178680 0.5498128), wk = 0.0039062 k( 189) = ( -0.1250000 -0.7063006 0.1832709), wk = 0.0039062 k( 190) = ( -0.1250000 -0.7063006 0.3665419), wk = 0.0039062 k( 191) = ( -0.1250000 -0.7063006 0.5498128), wk = 0.0039062 k( 192) = ( -0.1250000 0.6127273 0.1832709), wk = 0.0039062 k( 193) = ( -0.1250000 0.6127273 0.3665419), wk = 0.0039062 k( 194) = ( -0.1250000 0.6127273 0.5498128), wk = 0.0039062 k( 195) = ( -0.1250000 0.4242947 0.1832709), wk = 0.0039062 k( 196) = ( -0.1250000 0.4242947 0.3665419), wk = 0.0039062 k( 197) = ( -0.1250000 0.4242947 0.5498128), wk = 0.0039062 k( 198) = ( -0.1250000 0.2358622 0.1832709), wk = 0.0039062 k( 199) = ( -0.1250000 0.2358622 0.3665419), wk = 0.0039062 k( 200) = ( -0.1250000 0.2358622 0.5498128), wk = 0.0039062 k( 201) = ( -0.1250000 0.0474296 0.1832709), wk = 0.0039062 k( 202) = ( -0.1250000 0.0474296 0.3665419), wk = 0.0039062 k( 203) = ( -0.1250000 0.0474296 0.5498128), wk = 0.0039062 k( 204) = ( -0.2500000 -0.2820059 0.1832709), wk = 0.0039062 k( 205) = ( -0.2500000 -0.2820059 0.3665419), wk = 0.0039062 k( 206) = ( -0.2500000 -0.2820059 0.5498128), wk = 0.0039062 k( 207) = ( -0.2500000 -0.4704384 0.1832709), wk = 0.0039062 k( 208) = ( -0.2500000 -0.4704384 0.3665419), wk = 0.0039062 k( 209) = ( -0.2500000 -0.4704384 0.5498128), wk = 0.0039062 k( 210) = ( -0.2500000 -0.6588710 0.1832709), wk = 0.0039062 k( 211) = ( -0.2500000 -0.6588710 0.3665419), wk = 0.0039062 k( 212) = ( -0.2500000 -0.6588710 0.5498128), wk = 0.0039062 k( 213) = ( -0.2500000 -0.8473035 0.1832709), wk = 0.0039062 k( 214) = ( -0.2500000 -0.8473035 0.3665419), wk = 0.0039062 k( 215) = ( -0.2500000 -0.8473035 0.5498128), wk = 0.0039062 k( 216) = ( -0.2500000 0.4717243 0.1832709), wk = 0.0039062 k( 217) = ( -0.2500000 0.4717243 0.3665419), wk = 0.0039062 k( 218) = ( -0.2500000 0.4717243 0.5498128), wk = 0.0039062 k( 219) = ( -0.2500000 0.2832918 0.1832709), wk = 0.0039062 k( 220) = ( -0.2500000 0.2832918 0.3665419), wk = 0.0039062 k( 221) = ( -0.2500000 0.2832918 0.5498128), wk = 0.0039062 k( 222) = ( -0.2500000 0.0948592 0.1832709), wk = 0.0039062 k( 223) = ( -0.2500000 0.0948592 0.3665419), wk = 0.0039062 k( 224) = ( -0.2500000 0.0948592 0.5498128), wk = 0.0039062 k( 225) = ( -0.2500000 -0.0935733 0.1832709), wk = 0.0039062 k( 226) = ( -0.2500000 -0.0935733 0.3665419), wk = 0.0039062 k( 227) = ( -0.2500000 -0.0935733 0.5498128), wk = 0.0039062 k( 228) = ( -0.3750000 -0.4230088 0.1832709), wk = 0.0039062 k( 229) = ( -0.3750000 -0.4230088 0.3665419), wk = 0.0039062 k( 230) = ( -0.3750000 -0.4230088 0.5498128), wk = 0.0039062 k( 231) = ( -0.3750000 -0.6114413 0.1832709), wk = 0.0039062 k( 232) = ( -0.3750000 -0.6114413 0.3665419), wk = 0.0039062 k( 233) = ( -0.3750000 -0.6114413 0.5498128), wk = 0.0039062 k( 234) = ( -0.3750000 -0.7998739 0.1832709), wk = 0.0039062 k( 235) = ( -0.3750000 -0.7998739 0.3665419), wk = 0.0039062 k( 236) = ( 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-0.2500000 0.1250000), wk = 0.0039062 k( 211) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 212) = ( -0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 213) = ( -0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 214) = ( -0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 215) = ( -0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 216) = ( -0.2500000 0.5000000 0.1250000), wk = 0.0039062 k( 217) = ( -0.2500000 0.5000000 0.2500000), wk = 0.0039062 k( 218) = ( -0.2500000 0.5000000 0.3750000), wk = 0.0039062 k( 219) = ( -0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 220) = ( -0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 221) = ( -0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 222) = ( -0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 223) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 224) = ( -0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 225) = ( -0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 226) = ( -0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 227) = ( -0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 228) = ( -0.3750000 -0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.3750000 -0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.3750000 -0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 232) = ( -0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 233) = ( -0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 234) = ( -0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 235) = ( -0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 236) = ( -0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 237) = ( -0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 238) = ( -0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 239) = ( -0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 240) = ( -0.3750000 0.5000000 0.1250000), wk = 0.0039062 k( 241) = ( -0.3750000 0.5000000 0.2500000), wk = 0.0039062 k( 242) = ( -0.3750000 0.5000000 0.3750000), wk = 0.0039062 k( 243) = ( -0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 244) = ( -0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 245) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 246) = ( -0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 247) = ( -0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 248) = ( -0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 249) = ( -0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 250) = ( -0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 251) = ( -0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 252) = ( 0.5000000 -0.1250000 0.1250000), wk = 0.0039062 k( 253) = ( 0.5000000 -0.1250000 0.2500000), wk = 0.0039062 k( 254) = ( 0.5000000 -0.1250000 0.3750000), wk = 0.0039062 k( 255) = ( 0.5000000 -0.2500000 0.1250000), wk = 0.0039062 k( 256) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0039062 k( 257) = ( 0.5000000 -0.2500000 0.3750000), wk = 0.0039062 k( 258) = ( 0.5000000 -0.3750000 0.1250000), wk = 0.0039062 k( 259) = ( 0.5000000 -0.3750000 0.2500000), wk = 0.0039062 k( 260) = ( 0.5000000 -0.3750000 0.3750000), wk = 0.0039062 Dense grid: 70685 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 11415 G-vectors FFT dimensions: ( 40, 40, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 90, 40) NL pseudopotentials 0.07 Mb ( 45, 96) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1965) G-vector shells 0.01 Mb ( 957) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 90, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 31.99762, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 39.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 19.1 secs total energy = -303.44451728 Ry Harris-Foulkes estimate = -304.11543460 Ry estimated scf accuracy < 0.82548692 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 4.2 total cpu time spent up to now is 39.9 secs total energy = -303.11091597 Ry Harris-Foulkes estimate = -304.73666823 Ry estimated scf accuracy < 4.84430858 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 4.0 total cpu time spent up to now is 58.1 secs total energy = -303.94351858 Ry Harris-Foulkes estimate = -303.95090531 Ry estimated scf accuracy < 0.03073592 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-05, avg # of iterations = 2.5 total cpu time spent up to now is 72.0 secs total energy = -303.94308061 Ry Harris-Foulkes estimate = -303.94659283 Ry estimated scf accuracy < 0.00856626 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 3.1 total cpu time spent up to now is 87.4 secs total energy = -303.94611521 Ry Harris-Foulkes estimate = -303.94674882 Ry estimated scf accuracy < 0.00244760 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-06, avg # of iterations = 2.2 total cpu time spent up to now is 99.7 secs total energy = -303.94619276 Ry Harris-Foulkes estimate = -303.94630439 Ry estimated scf accuracy < 0.00034373 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 4.1 total cpu time spent up to now is 116.8 secs total energy = -303.94629470 Ry Harris-Foulkes estimate = -303.94629730 Ry estimated scf accuracy < 0.00000587 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 4.2 total cpu time spent up to now is 134.7 secs total energy = -303.94629770 Ry Harris-Foulkes estimate = -303.94629773 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 3.7 total cpu time spent up to now is 150.3 secs total energy = -303.94629772 Ry Harris-Foulkes estimate = -303.94629774 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 3.6 total cpu time spent up to now is 166.8 secs total energy = -303.94629773 Ry Harris-Foulkes estimate = -303.94629774 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-11, avg # of iterations = 3.0 total cpu time spent up to now is 181.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1407 PWs) bands (ev): -48.2524 -48.2524 -48.1267 -48.1267 -22.6868 -22.6868 -22.4161 -22.4161 -21.9135 -21.9135 -21.7764 -21.7764 -21.6115 -21.6115 -21.5281 -21.5281 3.7953 3.7953 9.8061 9.8061 12.9370 12.9370 13.1800 13.1800 13.3578 13.3578 13.5660 13.5660 15.2290 15.2290 16.1198 16.1198 16.7008 16.7008 16.7876 16.7876 17.4605 17.4605 17.6035 17.6035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0131 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1833 ( 1425 PWs) bands (ev): -48.2452 -48.2452 -48.1291 -48.1291 -22.6809 -22.6809 -22.4321 -22.4321 -21.9033 -21.9033 -21.7843 -21.7843 -21.6222 -21.6222 -21.5531 -21.5531 4.0214 4.0214 9.9982 9.9982 12.1634 12.1634 13.0890 13.0890 13.1214 13.1214 14.2463 14.2463 15.0404 15.0404 15.6980 15.6980 16.7477 16.7477 16.9505 16.9505 17.4440 17.4440 17.6193 17.6193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3665 ( 1432 PWs) bands (ev): -48.2256 -48.2256 -48.1367 -48.1367 -22.6642 -22.6642 -22.4764 -22.4764 -21.8773 -21.8773 -21.7939 -21.7939 -21.6585 -21.6585 -21.6096 -21.6096 4.6782 4.6782 10.1547 10.1547 10.9251 10.9251 13.0271 13.0271 13.4675 13.4675 14.4857 14.4857 14.5416 14.5416 14.7878 14.7878 17.0791 17.0791 17.3467 17.3467 17.5594 17.5594 17.7183 17.7183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5498 ( 1446 PWs) bands (ev): -48.1993 -48.1993 -48.1511 -48.1511 -22.6369 -22.6369 -22.5368 -22.5368 -21.8452 -21.8452 -21.7848 -21.7848 -21.7145 -21.7145 -21.6647 -21.6647 5.7122 5.7122 8.6330 8.6330 11.5908 11.5908 13.0562 13.0562 13.6250 13.6250 13.8906 13.8906 13.9270 13.9270 14.4609 14.4609 17.7345 17.7345 17.7512 17.7512 17.7669 17.7669 18.0214 18.0214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7331 ( 1432 PWs) bands (ev): -48.1727 -48.1727 -48.1727 -48.1727 -22.5945 -22.5945 -22.5945 -22.5945 -21.8052 -21.8052 -21.8052 -21.8052 -21.7128 -21.7128 -21.7128 -21.7128 7.0573 7.0573 7.0573 7.0573 12.6036 12.6036 12.6037 12.6037 13.3366 13.3366 13.3366 13.3366 14.2193 14.2193 14.2193 14.2193 17.8747 17.8747 17.8747 17.8747 18.2629 18.2629 18.2629 18.2629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1884-0.0000 ( 1415 PWs) bands (ev): -48.2464 -48.2464 -48.1295 -48.1295 -22.6831 -22.6831 -22.4362 -22.4362 -21.9064 -21.9064 -21.7802 -21.7802 -21.6263 -21.6263 -21.5325 -21.5325 4.0183 4.0183 9.9420 9.9420 11.8872 11.8872 13.4164 13.4164 13.5245 13.5245 13.8905 13.8905 15.5857 15.5857 15.9566 15.9566 16.0489 16.0489 16.5009 16.5009 17.4310 17.4310 18.2310 18.2310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7088 0.7088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1884 0.1833 ( 1422 PWs) bands (ev): -48.2395 -48.2395 -48.1315 -48.1315 -22.6779 -22.6779 -22.4506 -22.4506 -21.8984 -21.8984 -21.7870 -21.7870 -21.6396 -21.6396 -21.5543 -21.5543 4.2357 4.2357 10.1217 10.1217 11.9893 11.9893 12.2862 12.2862 13.8082 13.8082 14.0743 14.0743 15.3272 15.3272 15.4368 15.4368 16.3736 16.3736 16.8215 16.8215 17.5414 17.5414 18.1303 18.1303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1884 0.3665 ( 1431 PWs) bands (ev): -48.2209 -48.2209 -48.1382 -48.1382 -22.6633 -22.6633 -22.4912 -22.4912 -21.8788 -21.8788 -21.7930 -21.7930 -21.6808 -21.6808 -21.6037 -21.6037 4.8672 4.8672 10.1983 10.1983 11.0300 11.0300 12.4392 12.4392 13.6849 13.6849 14.2195 14.2195 14.5731 14.5731 14.7969 14.7969 16.9236 16.9236 17.3447 17.3447 17.7219 17.7219 17.9693 17.9693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1884 0.5498 ( 1434 PWs) bands (ev): -48.1960 -48.1960 -48.1512 -48.1512 -22.6392 -22.6392 -22.5472 -22.5472 -21.8551 -21.8551 -21.7785 -21.7785 -21.7356 -21.7356 -21.6569 -21.6569 5.8625 5.8625 8.6958 8.6958 11.6483 11.6483 12.8472 12.8472 13.4863 13.4863 13.7887 13.7887 13.9215 13.9215 14.4590 14.4590 17.5400 17.5400 17.8695 17.8695 17.9864 17.9864 18.0506 18.0506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1884-0.7331 ( 1436 PWs) bands (ev): -48.1711 -48.1711 -48.1711 -48.1711 -22.6012 -22.6012 -22.6002 -22.6002 -21.8329 -21.8329 -21.7918 -21.7918 -21.7343 -21.7343 -21.6939 -21.6939 7.1605 7.1605 7.1645 7.1645 12.5810 12.5810 12.5825 12.5825 13.2450 13.2450 13.2457 13.2457 14.1686 14.1686 14.1689 14.1689 17.8821 17.8821 17.8991 17.8991 18.2765 18.2765 18.2770 18.2770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3769-0.0000 ( 1427 PWs) bands (ev): -48.2303 -48.2303 -48.1380 -48.1380 -22.6731 -22.6731 -22.4877 -22.4877 -21.8912 -21.8912 -21.7846 -21.7846 -21.6589 -21.6589 -21.5466 -21.5466 4.6108 4.6108 10.0883 10.0883 11.1466 11.1466 13.2407 13.2407 13.3790 13.3790 14.0789 14.0789 15.5267 15.5267 15.7405 15.7405 16.1644 16.1644 16.5177 16.5177 17.0398 17.0398 18.3884 18.3884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3769 0.1833 ( 1419 PWs) bands (ev): -48.2243 -48.2243 -48.1391 -48.1391 -22.6696 -22.6696 -22.4984 -22.4984 -21.8903 -21.8903 -21.7866 -21.7866 -21.6760 -21.6760 -21.5631 -21.5631 4.8033 4.8033 10.2648 10.2648 11.2798 11.2798 12.3433 12.3433 13.5558 13.5558 13.9567 13.9567 15.1648 15.1648 15.5400 15.5400 16.2517 16.2517 16.8731 16.8731 17.3857 17.3857 18.6144 18.6144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3769 0.3665 ( 1430 PWs) bands (ev): -48.2084 -48.2084 -48.1431 -48.1431 -22.6603 -22.6603 -22.5297 -22.5297 -21.8878 -21.8878 -21.7813 -21.7813 -21.7222 -21.7222 -21.6031 -21.6031 5.3638 5.3638 10.2628 10.2628 11.1353 11.1353 11.8855 11.8855 13.5407 13.5407 13.7570 13.7570 14.5018 14.5018 14.8800 14.8800 16.9012 16.9012 17.3719 17.3719 17.8079 17.8079 18.2904 18.2904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3769 0.5498 ( 1435 PWs) bands (ev): -48.1874 -48.1874 -48.1520 -48.1520 -22.6446 -22.6446 -22.5743 -22.5743 -21.8770 -21.8770 -21.7815 -21.7815 -21.7550 -21.7550 -21.6514 -21.6514 6.2544 6.2544 8.8493 8.8493 11.7023 11.7023 12.4371 12.4371 13.0505 13.0505 13.5055 13.5055 14.1400 14.1400 14.4951 14.4951 17.4685 17.4685 17.9151 17.9151 18.0467 18.0467 18.1790 18.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3769-0.7331 ( 1440 PWs) bands (ev): -48.1672 -48.1672 -48.1672 -48.1672 -22.6171 -22.6171 -22.6158 -22.6158 -21.8597 -21.8597 -21.8177 -21.8177 -21.7278 -21.7278 -21.6865 -21.6865 7.4312 7.4312 7.4369 7.4369 12.4136 12.4136 12.4190 12.4190 12.9931 12.9931 12.9972 12.9972 14.2429 14.2429 14.2435 14.2435 17.8362 17.8362 17.8492 17.8492 18.3010 18.3010 18.3017 18.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5653-0.0000 ( 1420 PWs) bands (ev): -48.2094 -48.2094 -48.1513 -48.1513 -22.6571 -22.6571 -22.5480 -22.5480 -21.8766 -21.8766 -21.7895 -21.7895 -21.6792 -21.6792 -21.5680 -21.5680 5.3156 5.3156 9.6714 9.6714 11.5161 11.5161 12.8296 12.8296 12.8601 12.8601 14.0961 14.0961 15.2753 15.2753 15.4998 15.4998 16.4970 16.4970 16.5497 16.5497 17.3623 17.3623 18.1524 18.1524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5653 0.1833 ( 1434 PWs) bands (ev): -48.2047 -48.2047 -48.1510 -48.1510 -22.6558 -22.6558 -22.5547 -22.5547 -21.8854 -21.8854 -21.7845 -21.7845 -21.6984 -21.6984 -21.5806 -21.5806 5.4744 5.4744 9.8820 9.8820 11.4986 11.4986 12.3041 12.3041 12.9986 12.9986 13.8203 13.8203 14.9880 14.9880 15.2547 15.2547 16.7605 16.7605 16.8123 16.8123 17.5430 17.5430 18.2183 18.2183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5653 0.3665 ( 1428 PWs) bands (ev): -48.1924 -48.1924 -48.1513 -48.1513 -22.6531 -22.6531 -22.5753 -22.5753 -21.8991 -21.8991 -21.7760 -21.7760 -21.7410 -21.7410 -21.6130 -21.6130 5.9432 5.9432 10.1249 10.1249 10.9634 10.9634 12.1003 12.1003 13.1109 13.1109 13.4004 13.4004 14.4924 14.4924 14.8194 14.8194 17.1946 17.1946 17.2930 17.2930 17.9183 17.9183 18.1631 18.1631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5653 0.5498 ( 1424 PWs) bands (ev): -48.1770 -48.1770 -48.1547 -48.1547 -22.6481 -22.6481 -22.6058 -22.6058 -21.8961 -21.8961 -21.8139 -21.8139 -21.7360 -21.7360 -21.6546 -21.6546 6.7059 6.7059 8.9948 8.9948 11.4855 11.4855 12.3410 12.3410 12.5963 12.5963 13.2615 13.2615 14.3678 14.3678 14.5644 14.5644 17.5674 17.5674 17.8349 17.8349 17.9922 17.9922 18.3259 18.3259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5653-0.7331 ( 1432 PWs) bands (ev): -48.1633 -48.1633 -48.1633 -48.1633 -22.6337 -22.6337 -22.6329 -22.6329 -21.8761 -21.8761 -21.8533 -21.8533 -21.7102 -21.7102 -21.6878 -21.6878 7.7386 7.7386 7.7428 7.7428 12.0835 12.0835 12.0883 12.0883 12.7827 12.7827 12.7868 12.7868 14.4801 14.4801 14.4813 14.4813 17.8360 17.8360 17.8411 17.8411 18.2936 18.2936 18.2953 18.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7537 0.0000 ( 1422 PWs) bands (ev): -48.1964 -48.1964 -48.1611 -48.1611 -22.6430 -22.6430 -22.5813 -22.5813 -21.8686 -21.8686 -21.7972 -21.7972 -21.6787 -21.6787 -21.5811 -21.5811 5.6603 5.6603 9.4296 9.4296 12.1314 12.1314 12.2656 12.2656 12.6545 12.6545 13.9991 13.9991 15.1514 15.1514 15.3165 15.3165 16.5651 16.5651 16.9869 16.9869 17.6203 17.6203 17.7733 17.7733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7537 0.1833 ( 1434 PWs) bands (ev): -48.1926 -48.1926 -48.1600 -48.1600 -22.6430 -22.6430 -22.5859 -22.5859 -21.8827 -21.8827 -21.7892 -21.7892 -21.6976 -21.6976 -21.5919 -21.5919 5.8006 5.8006 9.6423 9.6423 11.7429 11.7429 12.4922 12.4922 12.5175 12.5175 13.6849 13.6849 14.9408 14.9408 15.0916 15.0916 16.7137 16.7137 17.2754 17.2754 17.6428 17.6428 17.9965 17.9965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7537 0.3665 ( 1420 PWs) bands (ev): -48.1828 -48.1828 -48.1577 -48.1577 -22.6447 -22.6447 -22.6004 -22.6004 -21.9031 -21.9031 -21.7870 -21.7870 -21.7315 -21.7315 -21.6207 -21.6207 6.2217 6.2217 9.9475 9.9475 10.9623 10.9623 12.3653 12.3653 12.8431 12.8431 13.2338 13.2338 14.4860 14.4860 14.7461 14.7461 17.1502 17.1502 17.7281 17.7281 17.8365 17.8365 18.0132 18.0132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7537 0.5498 ( 1420 PWs) bands (ev): -48.1710 -48.1710 -48.1575 -48.1575 -22.6468 -22.6468 -22.6223 -22.6223 -21.9031 -21.9031 -21.8274 -21.8274 -21.7254 -21.7254 -21.6585 -21.6585 6.9208 6.9208 9.0411 9.0411 11.3456 11.3456 12.3787 12.3787 12.3904 12.3904 13.1696 13.1696 14.4438 14.4438 14.5991 14.5991 17.6908 17.6908 17.8794 17.8794 17.9402 17.9402 18.3043 18.3043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7537-0.7331 ( 1428 PWs) bands (ev): -48.1617 -48.1617 -48.1617 -48.1617 -22.6407 -22.6407 -22.6407 -22.6407 -21.8747 -21.8747 -21.8747 -21.8747 -21.6961 -21.6961 -21.6961 -21.6961 7.8827 7.8827 7.8828 7.8828 11.9101 11.9101 11.9101 11.9101 12.7096 12.7096 12.7096 12.7096 14.6077 14.6077 14.6077 14.6077 17.8999 17.8999 17.8999 17.8999 18.2440 18.2440 18.2440 18.2440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1410-0.0000 ( 1415 PWs) bands (ev): -48.2464 -48.2464 -48.1295 -48.1295 -22.6831 -22.6831 -22.4362 -22.4362 -21.9064 -21.9064 -21.7802 -21.7802 -21.6263 -21.6263 -21.5325 -21.5325 4.0183 4.0183 9.9420 9.9420 11.8872 11.8872 13.4164 13.4164 13.5245 13.5245 13.8905 13.8905 15.5857 15.5857 15.9566 15.9566 16.0489 16.0489 16.5009 16.5009 17.4310 17.4310 18.2310 18.2310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7088 0.7088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1410 0.1833 ( 1422 PWs) bands (ev): -48.2395 -48.2395 -48.1315 -48.1315 -22.6779 -22.6779 -22.4506 -22.4506 -21.8984 -21.8984 -21.7870 -21.7870 -21.6396 -21.6396 -21.5543 -21.5543 4.2357 4.2357 10.1217 10.1217 11.9893 11.9893 12.2862 12.2862 13.8082 13.8082 14.0743 14.0743 15.3272 15.3272 15.4368 15.4368 16.3736 16.3736 16.8215 16.8215 17.5414 17.5414 18.1303 18.1303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1410 0.3665 ( 1431 PWs) bands (ev): -48.2209 -48.2209 -48.1382 -48.1382 -22.6633 -22.6633 -22.4912 -22.4912 -21.8788 -21.8788 -21.7930 -21.7930 -21.6808 -21.6808 -21.6037 -21.6037 4.8672 4.8672 10.1983 10.1983 11.0300 11.0300 12.4392 12.4392 13.6849 13.6849 14.2195 14.2195 14.5731 14.5731 14.7969 14.7969 16.9236 16.9236 17.3447 17.3447 17.7219 17.7219 17.9693 17.9693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1410 0.5498 ( 1434 PWs) bands (ev): -48.1960 -48.1960 -48.1512 -48.1512 -22.6392 -22.6392 -22.5472 -22.5472 -21.8551 -21.8551 -21.7785 -21.7785 -21.7356 -21.7356 -21.6569 -21.6569 5.8625 5.8625 8.6958 8.6958 11.6483 11.6483 12.8472 12.8472 13.4863 13.4863 13.7887 13.7887 13.9215 13.9215 14.4590 14.4590 17.5400 17.5400 17.8695 17.8695 17.9864 17.9864 18.0506 18.0506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1410-0.7331 ( 1436 PWs) bands (ev): -48.1711 -48.1711 -48.1711 -48.1711 -22.6012 -22.6012 -22.6002 -22.6002 -21.8329 -21.8329 -21.7918 -21.7918 -21.7343 -21.7343 -21.6939 -21.6939 7.1605 7.1605 7.1645 7.1645 12.5810 12.5810 12.5825 12.5825 13.2450 13.2450 13.2457 13.2457 14.1686 14.1686 14.1689 14.1689 17.8821 17.8821 17.8991 17.8991 18.2765 18.2765 18.2770 18.2770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3294-0.0000 ( 1435 PWs) bands (ev): -48.2338 -48.2338 -48.1346 -48.1346 -22.6803 -22.6803 -22.4805 -22.4805 -21.8983 -21.8983 -21.7887 -21.7887 -21.6563 -21.6563 -21.5366 -21.5366 4.5403 4.5403 10.5682 10.5682 10.6316 10.6316 13.3395 13.3395 13.3595 13.3595 14.3195 14.3195 15.5032 15.5032 15.7917 15.7917 15.9299 15.9299 16.4781 16.4781 17.0399 17.0399 18.5074 18.5074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3294 0.1833 ( 1419 PWs) bands (ev): -48.2275 -48.2275 -48.1358 -48.1358 -22.6757 -22.6757 -22.4913 -22.4913 -21.8948 -21.8948 -21.7925 -21.7925 -21.6719 -21.6719 -21.5567 -21.5567 4.7353 4.7353 10.6580 10.6580 10.8474 10.8474 12.3845 12.3845 13.5946 13.5946 14.1134 14.1134 15.2152 15.2152 15.3989 15.3989 16.3198 16.3198 16.7843 16.7843 17.3304 17.3304 18.7626 18.7626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3294 0.3665 ( 1424 PWs) bands (ev): -48.2108 -48.2108 -48.1406 -48.1406 -22.6635 -22.6635 -22.5231 -22.5231 -21.8854 -21.8854 -21.7913 -21.7913 -21.7154 -21.7154 -21.6052 -21.6052 5.3029 5.3029 10.2721 10.2721 11.4411 11.4411 11.5525 11.5525 13.6866 13.6866 13.7371 13.7371 14.6320 14.6320 14.6795 14.6795 17.0799 17.0799 17.2972 17.2972 17.7063 17.7063 18.3980 18.3980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3294 0.5498 ( 1429 PWs) bands (ev): -48.1887 -48.1887 -48.1507 -48.1507 -22.6441 -22.6441 -22.5687 -22.5687 -21.8675 -21.8675 -21.7752 -21.7752 -21.7657 -21.7657 -21.6625 -21.6625 6.2029 6.2029 8.8158 8.8158 11.9313 11.9313 12.2227 12.2227 13.2027 13.2027 13.4731 13.4731 14.1138 14.1138 14.3958 14.3958 17.7331 17.7331 17.8858 17.8858 17.9734 17.9734 18.2445 18.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3294-0.7331 ( 1454 PWs) bands (ev): -48.1673 -48.1673 -48.1673 -48.1673 -22.6137 -22.6137 -22.6120 -22.6120 -21.8409 -21.8409 -21.8178 -21.8178 -21.7328 -21.7328 -21.7075 -21.7075 7.3898 7.3898 7.3944 7.3944 12.5078 12.5078 12.5086 12.5086 12.9851 12.9851 12.9896 12.9896 14.1513 14.1513 14.1525 14.1525 18.0390 18.0390 18.0565 18.0565 18.2419 18.2419 18.2441 18.2441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.5179-0.0000 ( 1429 PWs) bands (ev): -48.2146 -48.2146 -48.1461 -48.1461 -22.6673 -22.6673 -22.5377 -22.5377 -21.8822 -21.8822 -21.7963 -21.7963 -21.6784 -21.6784 -21.5554 -21.5554 5.2443 5.2443 9.7201 9.7201 11.4031 11.4031 12.8464 12.8464 12.9210 12.9210 14.3641 14.3641 15.4281 15.4281 15.7630 15.7630 15.9141 15.9141 16.4136 16.4136 17.2647 17.2647 18.3494 18.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.5179 0.1833 ( 1430 PWs) bands (ev): -48.2095 -48.2095 -48.1462 -48.1462 -22.6646 -22.6646 -22.5450 -22.5450 -21.8877 -21.8877 -21.7932 -21.7932 -21.6963 -21.6963 -21.5717 -21.5717 5.4042 5.4042 9.9648 9.9648 11.2942 11.2942 12.3870 12.3870 13.0177 13.0177 14.0500 14.0500 15.0979 15.0979 15.2612 15.2612 16.5956 16.5956 16.7000 16.7000 17.4119 17.4119 18.3750 18.3750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.5179 0.3665 ( 1421 PWs) bands (ev): -48.1961 -48.1961 -48.1476 -48.1476 -22.6584 -22.6584 -22.5670 -22.5670 -21.8958 -21.8958 -21.7823 -21.7823 -21.7410 -21.7410 -21.6126 -21.6126 5.8756 5.8756 10.2841 10.2841 10.7434 10.7434 12.0339 12.0339 13.3318 13.3318 13.4454 13.4454 14.5724 14.5724 14.7509 14.7509 17.2343 17.2343 17.3383 17.3383 17.7005 17.7005 18.2969 18.2969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.5179 0.5498 ( 1427 PWs) bands (ev): -48.1790 -48.1790 -48.1527 -48.1527 -22.6490 -22.6490 -22.5994 -22.5994 -21.8888 -21.8888 -21.8033 -21.8033 -21.7511 -21.7511 -21.6627 -21.6627 6.6419 6.6419 8.9595 8.9595 11.5801 11.5801 12.1198 12.1198 12.8978 12.8978 13.2482 13.2482 14.3814 14.3814 14.4795 14.4795 17.7975 17.7975 17.8405 17.8405 18.0262 18.0262 18.1895 18.1895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.5179-0.7331 ( 1440 PWs) bands (ev): -48.1634 -48.1634 -48.1634 -48.1634 -22.6333 -22.6333 -22.6269 -22.6269 -21.8675 -21.8675 -21.8421 -21.8421 -21.7216 -21.7216 -21.7030 -21.7030 7.6829 7.6829 7.6841 7.6841 12.1723 12.1723 12.1769 12.1769 12.7972 12.7972 12.8098 12.8098 14.4031 14.4031 14.4032 14.4032 17.9950 17.9950 18.0012 18.0012 18.2390 18.2390 18.2427 18.2427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.7063-0.0000 ( 1431 PWs) bands (ev): -48.1964 -48.1964 -48.1611 -48.1611 -22.6442 -22.6442 -22.5799 -22.5799 -21.8640 -21.8640 -21.8040 -21.8040 -21.6772 -21.6772 -21.5805 -21.5805 5.6582 5.6582 9.4803 9.4803 11.7473 11.7473 12.5349 12.5349 12.6440 12.6440 14.1162 14.1162 15.2780 15.2780 15.4422 15.4422 16.3529 16.3529 16.6281 16.6281 17.5883 17.5883 18.0279 18.0279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.7063 0.1833 ( 1427 PWs) bands (ev): -48.1926 -48.1926 -48.1600 -48.1600 -22.6438 -22.6438 -22.5851 -22.5851 -21.8799 -21.8799 -21.7948 -21.7948 -21.6947 -21.6947 -21.5920 -21.5920 5.7986 5.7986 9.7080 9.7080 11.5061 11.5061 12.4044 12.4044 12.6998 12.6998 13.8080 13.8080 15.0064 15.0064 15.1555 15.1555 16.5012 16.5012 17.1196 17.1196 17.6115 17.6115 18.0283 18.0283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.7063 0.3665 ( 1419 PWs) bands (ev): -48.1828 -48.1828 -48.1578 -48.1578 -22.6446 -22.6446 -22.6006 -22.6006 -21.9031 -21.9031 -21.7883 -21.7883 -21.7296 -21.7296 -21.6213 -21.6213 6.2199 6.2199 10.0697 10.0697 10.7835 10.7835 12.1973 12.1973 13.0751 13.0751 13.2719 13.2719 14.5279 14.5279 14.7329 14.7329 17.0413 17.0413 17.6902 17.6902 17.8000 17.8000 18.0137 18.0137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.7063 0.5498 ( 1422 PWs) bands (ev): -48.1710 -48.1710 -48.1575 -48.1575 -22.6470 -22.6470 -22.6221 -22.6221 -21.9085 -21.9085 -21.8153 -21.8153 -21.7352 -21.7352 -21.6555 -21.6555 6.9201 6.9201 9.0606 9.0606 11.2988 11.2988 12.0583 12.0583 12.7440 12.7440 13.2082 13.2082 14.4525 14.4525 14.5897 14.5897 17.6252 17.6252 17.8822 17.8822 17.9639 17.9639 18.2340 18.2340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.7063-0.7331 ( 1414 PWs) bands (ev): -48.1617 -48.1617 -48.1617 -48.1617 -22.6456 -22.6456 -22.6356 -22.6356 -21.9013 -21.9013 -21.8393 -21.8393 -21.7266 -21.7266 -21.6744 -21.6744 7.8835 7.8835 7.8879 7.8879 11.8312 11.8312 11.8379 11.8379 12.7954 12.7954 12.8111 12.8111 14.6058 14.6058 14.6064 14.6064 17.8903 17.8903 17.8942 17.8942 18.2089 18.2089 18.2103 18.2103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6127 0.0000 ( 1439 PWs) bands (ev): -48.1998 -48.1998 -48.1610 -48.1610 -22.6401 -22.6401 -22.5649 -22.5649 -21.8620 -21.8620 -21.7899 -21.7899 -21.6753 -21.6753 -21.5878 -21.5878 5.4174 5.4174 9.7526 9.7526 11.2300 11.2300 12.6961 12.6961 13.1181 13.1181 13.9523 13.9523 15.2082 15.2082 15.3964 15.3964 16.5218 16.5218 16.9931 16.9931 17.5263 17.5263 17.8293 17.8293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6127 0.1833 ( 1428 PWs) bands (ev): -48.1958 -48.1958 -48.1600 -48.1600 -22.6404 -22.6404 -22.5713 -22.5713 -21.8774 -21.8774 -21.7829 -21.7829 -21.6928 -21.6928 -21.5959 -21.5959 5.5751 5.5751 9.9369 9.9369 11.3370 11.3370 12.1724 12.1724 13.1706 13.1706 13.7318 13.7318 14.9072 14.9072 15.2659 15.2659 16.6270 16.6270 17.0621 17.0621 17.7538 17.7538 18.0292 18.0292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6127 0.3665 ( 1427 PWs) bands (ev): -48.1856 -48.1856 -48.1581 -48.1581 -22.6426 -22.6426 -22.5902 -22.5902 -21.9023 -21.9023 -21.7805 -21.7805 -21.7257 -21.7257 -21.6168 -21.6168 6.0415 6.0415 10.1228 10.1228 11.0566 11.0566 11.8442 11.8442 13.1095 13.1095 13.4513 13.4513 14.5093 14.5093 14.8354 14.8354 16.9018 16.9018 17.3928 17.3928 17.9097 17.9097 18.2673 18.2673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6127 0.5498 ( 1424 PWs) bands (ev): -48.1733 -48.1733 -48.1584 -48.1584 -22.6455 -22.6455 -22.6160 -22.6160 -21.9122 -21.9122 -21.8097 -21.8097 -21.7294 -21.7294 -21.6416 -21.6416 6.8013 6.8013 9.0690 9.0690 11.3778 11.3778 11.9940 11.9940 12.8009 12.8009 13.3364 13.3364 14.4201 14.4201 14.6247 14.6247 17.2706 17.2706 17.8243 17.8243 17.8640 17.8640 18.4561 18.4561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6127-0.7331 ( 1426 PWs) bands (ev): -48.1633 -48.1633 -48.1633 -48.1633 -22.6432 -22.6432 -22.6325 -22.6325 -21.9097 -21.9097 -21.8308 -21.8308 -21.7233 -21.7233 -21.6545 -21.6545 7.8269 7.8269 7.8356 7.8356 11.8041 11.8041 11.8113 11.8113 12.9509 12.9509 12.9674 12.9674 14.5731 14.5731 14.5751 14.5751 17.6532 17.6532 17.6546 17.6546 18.2409 18.2409 18.2422 18.2422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4243 0.0000 ( 1436 PWs) bands (ev): -48.2207 -48.2207 -48.1478 -48.1478 -22.6532 -22.6532 -22.5074 -22.5074 -21.8710 -21.8710 -21.7759 -21.7759 -21.6649 -21.6649 -21.5725 -21.5725 4.7921 4.7921 9.6832 9.6832 11.5389 11.5389 13.0317 13.0317 13.3685 13.3685 13.8270 13.8270 15.4393 15.4393 15.7015 15.7015 16.6032 16.6032 16.6320 16.6320 17.1895 17.1895 18.0967 18.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4243 0.1833 ( 1429 PWs) bands (ev): -48.2154 -48.2154 -48.1481 -48.1481 -22.6525 -22.6525 -22.5177 -22.5177 -21.8775 -21.8775 -21.7746 -21.7746 -21.6831 -21.6831 -21.5809 -21.5809 4.9777 4.9777 9.8888 9.8888 11.6727 11.6727 12.2133 12.2133 13.4272 13.4272 13.8440 13.8440 15.1305 15.1305 15.5703 15.5703 16.3777 16.3777 16.9164 16.9164 17.6117 17.6117 18.2618 18.2618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4243 0.3665 ( 1429 PWs) bands (ev): -48.2015 -48.2015 -48.1499 -48.1499 -22.6506 -22.6506 -22.5476 -22.5476 -21.8909 -21.8909 -21.7707 -21.7707 -21.7231 -21.7231 -21.6027 -21.6027 5.5200 5.5200 10.2374 10.2374 10.8463 10.8463 12.1317 12.1317 13.3254 13.3254 13.8330 13.8330 14.4629 14.4629 15.0863 15.0863 16.6775 16.6775 17.2835 17.2835 17.9585 17.9585 18.1917 18.1917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4243 0.5498 ( 1432 PWs) bands (ev): -48.1837 -48.1837 -48.1557 -48.1557 -22.6445 -22.6445 -22.5886 -22.5886 -21.8958 -21.8958 -21.7950 -21.7950 -21.7286 -21.7286 -21.6311 -21.6311 6.3869 6.3869 8.9384 8.9384 11.3597 11.3597 12.4590 12.4590 13.0119 13.0119 13.5900 13.5900 14.2581 14.2581 14.7039 14.7039 17.0174 17.0174 17.7791 17.7791 17.8405 17.8405 18.3568 18.3568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4243-0.7331 ( 1436 PWs) bands (ev): -48.1672 -48.1672 -48.1672 -48.1672 -22.6290 -22.6290 -22.6208 -22.6208 -21.8922 -21.8922 -21.8175 -21.8175 -21.7158 -21.7158 -21.6487 -21.6487 7.5384 7.5384 7.5471 7.5471 12.0945 12.0945 12.1004 12.1004 13.1578 13.1578 13.1704 13.1704 14.4506 14.4506 14.4535 14.4535 17.4167 17.4167 17.4260 17.4260 18.2956 18.2956 18.2970 18.2970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2359 0.0000 ( 1432 PWs) bands (ev): -48.2392 -48.2392 -48.1370 -48.1370 -22.6664 -22.6664 -22.4528 -22.4528 -21.8861 -21.8861 -21.7745 -21.7745 -21.6333 -21.6333 -21.5547 -21.5547 4.1911 4.1911 9.5342 9.5342 12.2087 12.2087 13.3878 13.3878 13.5075 13.5075 13.6376 13.6376 15.4051 15.4051 16.0650 16.0650 16.3589 16.3589 16.6971 16.6971 17.3057 17.3058 17.9490 17.9490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4260 0.4260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2359 0.1833 ( 1425 PWs) bands (ev): -48.2328 -48.2328 -48.1383 -48.1383 -22.6638 -22.6638 -22.4670 -22.4670 -21.8829 -21.8829 -21.7790 -21.7790 -21.6506 -21.6506 -21.5669 -21.5669 4.4006 4.4006 9.7543 9.7543 12.0188 12.0188 12.5316 12.5316 13.6307 13.6307 13.9383 13.9383 15.5566 15.5566 15.6205 15.6205 16.0717 16.0717 17.1080 17.1080 17.4667 17.4667 17.9478 17.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3123 0.3123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2359 0.3665 ( 1426 PWs) bands (ev): -48.2157 -48.2157 -48.1434 -48.1434 -22.6564 -22.6564 -22.5069 -22.5069 -21.8777 -21.8777 -21.7806 -21.7806 -21.6949 -21.6949 -21.5955 -21.5955 5.0102 5.0102 10.2301 10.2301 10.6129 10.6129 12.7393 12.7393 13.5950 13.5950 14.0592 14.0592 14.6675 14.6675 15.1578 15.1578 16.5581 16.5581 17.4976 17.4976 17.6271 17.6271 17.9798 17.9798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2359 0.5498 ( 1439 PWs) bands (ev): -48.1932 -48.1932 -48.1540 -48.1540 -22.6411 -22.6411 -22.5609 -22.5609 -21.8696 -21.8696 -21.7882 -21.7882 -21.7200 -21.7200 -21.6327 -21.6327 5.9739 5.9739 8.7495 8.7495 11.3394 11.3394 13.0092 13.0092 13.3170 13.3170 13.8861 13.8861 14.0776 14.0776 14.7063 14.7063 17.0684 17.0684 17.8261 17.8261 17.8504 17.8504 18.0102 18.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2359-0.7331 ( 1444 PWs) bands (ev): -48.1711 -48.1711 -48.1711 -48.1711 -22.6120 -22.6120 -22.6080 -22.6080 -21.8579 -21.8579 -21.8117 -21.8117 -21.7035 -21.7035 -21.6607 -21.6607 7.2371 7.2371 7.2422 7.2422 12.3700 12.3700 12.3717 12.3717 13.3740 13.3740 13.3778 13.3778 14.3617 14.3617 14.3627 14.3627 17.4561 17.4561 17.4699 17.4699 18.2720 18.2720 18.2728 18.2728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0474-0.0000 ( 1423 PWs) bands (ev): -48.2486 -48.2486 -48.1306 -48.1306 -22.6776 -22.6776 -22.4253 -22.4253 -21.9018 -21.9018 -21.7739 -21.7739 -21.6151 -21.6151 -21.5405 -21.5405 3.8921 3.8921 9.5961 9.5961 12.8818 12.8818 13.2083 13.2083 13.5164 13.5164 13.5386 13.5386 15.1434 15.1434 16.2322 16.2322 16.6988 16.6988 16.7251 16.7251 17.4995 17.4995 17.5388 17.5388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0474 0.1833 ( 1423 PWs) bands (ev): -48.2416 -48.2416 -48.1326 -48.1326 -22.6733 -22.6733 -22.4411 -22.4411 -21.8937 -21.8937 -21.7808 -21.7808 -21.6293 -21.6293 -21.5591 -21.5591 4.1137 4.1137 9.8108 9.8108 12.0738 12.0738 13.1695 13.1695 13.2402 13.2402 14.1233 14.1233 15.1408 15.1408 15.7943 15.7943 16.7423 16.7423 16.7818 16.7818 17.5400 17.5400 17.6120 17.6120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0474 0.3665 ( 1433 PWs) bands (ev): -48.2229 -48.2229 -48.1394 -48.1394 -22.6607 -22.6607 -22.4852 -22.4852 -21.8751 -21.8751 -21.7874 -21.7874 -21.6728 -21.6728 -21.5994 -21.5994 4.7578 4.7578 10.1880 10.1880 10.6738 10.6738 13.1069 13.1069 13.5615 13.5615 14.1683 14.1683 14.8729 14.8729 14.9285 14.9285 16.9104 16.9104 17.1216 17.1216 17.6638 17.6638 17.8264 17.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0474 0.5498 ( 1428 PWs) bands (ev): -48.1978 -48.1978 -48.1525 -48.1525 -22.6385 -22.6385 -22.5448 -22.5448 -21.8534 -21.8534 -21.7859 -21.7859 -21.7151 -21.7151 -21.6452 -21.6452 5.7726 5.7726 8.6573 8.6573 11.4211 11.4211 13.1508 13.1508 13.5100 13.5100 13.9819 13.9819 14.0149 14.0149 14.6107 14.6107 17.2604 17.2604 17.7671 17.7671 17.8817 17.8817 17.9667 17.9667 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 0.0000 0.0000 k = 0.1250-0.0474-0.7331 ( 1432 PWs) bands (ev): -48.1727 -48.1727 -48.1727 -48.1727 -22.6002 -22.6002 -22.6002 -22.6002 -21.8200 -21.8200 -21.8200 -21.8200 -21.6923 -21.6923 -21.6923 -21.6923 7.0962 7.0962 7.0962 7.0962 12.4982 12.4982 12.4982 12.4982 13.4306 13.4306 13.4306 13.4306 14.3016 14.3016 14.3016 14.3016 17.6523 17.6523 17.6523 17.6523 18.2546 18.2546 18.2546 18.2546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2820-0.0000 ( 1427 PWs) bands (ev): -48.2303 -48.2303 -48.1380 -48.1380 -22.6731 -22.6731 -22.4877 -22.4877 -21.8912 -21.8912 -21.7846 -21.7846 -21.6589 -21.6589 -21.5466 -21.5466 4.6108 4.6108 10.0883 10.0883 11.1466 11.1466 13.2407 13.2407 13.3790 13.3790 14.0789 14.0789 15.5267 15.5267 15.7405 15.7405 16.1644 16.1644 16.5177 16.5177 17.0398 17.0398 18.3884 18.3884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2820 0.1833 ( 1419 PWs) bands (ev): -48.2243 -48.2243 -48.1391 -48.1391 -22.6696 -22.6696 -22.4984 -22.4984 -21.8903 -21.8903 -21.7866 -21.7866 -21.6760 -21.6760 -21.5631 -21.5631 4.8033 4.8033 10.2648 10.2648 11.2798 11.2798 12.3433 12.3433 13.5558 13.5558 13.9567 13.9567 15.1648 15.1648 15.5400 15.5400 16.2517 16.2517 16.8731 16.8731 17.3857 17.3857 18.6144 18.6144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2820 0.3665 ( 1430 PWs) bands (ev): -48.2084 -48.2084 -48.1431 -48.1431 -22.6603 -22.6603 -22.5297 -22.5297 -21.8878 -21.8878 -21.7813 -21.7813 -21.7222 -21.7222 -21.6031 -21.6031 5.3638 5.3638 10.2628 10.2628 11.1353 11.1353 11.8855 11.8855 13.5407 13.5407 13.7570 13.7570 14.5018 14.5018 14.8800 14.8800 16.9012 16.9012 17.3719 17.3719 17.8079 17.8079 18.2904 18.2904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2820 0.5498 ( 1435 PWs) bands (ev): -48.1874 -48.1874 -48.1520 -48.1520 -22.6446 -22.6446 -22.5743 -22.5743 -21.8770 -21.8770 -21.7815 -21.7815 -21.7550 -21.7550 -21.6514 -21.6514 6.2544 6.2544 8.8493 8.8493 11.7023 11.7023 12.4371 12.4371 13.0505 13.0505 13.5055 13.5055 14.1400 14.1400 14.4951 14.4951 17.4685 17.4685 17.9151 17.9151 18.0467 18.0467 18.1790 18.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2820-0.7331 ( 1440 PWs) bands (ev): -48.1672 -48.1672 -48.1672 -48.1672 -22.6171 -22.6171 -22.6158 -22.6158 -21.8597 -21.8597 -21.8177 -21.8177 -21.7278 -21.7278 -21.6865 -21.6865 7.4312 7.4312 7.4369 7.4369 12.4136 12.4136 12.4190 12.4190 12.9931 12.9931 12.9972 12.9972 14.2429 14.2429 14.2435 14.2435 17.8362 17.8362 17.8492 17.8492 18.3010 18.3010 18.3017 18.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4704-0.0000 ( 1429 PWs) bands (ev): -48.2146 -48.2146 -48.1461 -48.1461 -22.6673 -22.6673 -22.5377 -22.5377 -21.8822 -21.8822 -21.7963 -21.7963 -21.6784 -21.6784 -21.5554 -21.5554 5.2443 5.2443 9.7201 9.7201 11.4031 11.4031 12.8464 12.8464 12.9210 12.9210 14.3641 14.3641 15.4281 15.4281 15.7630 15.7630 15.9141 15.9141 16.4136 16.4136 17.2647 17.2647 18.3494 18.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4704 0.1833 ( 1430 PWs) bands (ev): -48.2095 -48.2095 -48.1462 -48.1462 -22.6646 -22.6646 -22.5450 -22.5450 -21.8877 -21.8877 -21.7932 -21.7932 -21.6963 -21.6963 -21.5717 -21.5717 5.4042 5.4042 9.9648 9.9648 11.2942 11.2942 12.3870 12.3870 13.0177 13.0177 14.0500 14.0500 15.0979 15.0979 15.2612 15.2612 16.5956 16.5956 16.7000 16.7000 17.4119 17.4119 18.3750 18.3750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4704 0.3665 ( 1421 PWs) bands (ev): -48.1961 -48.1961 -48.1476 -48.1476 -22.6584 -22.6584 -22.5670 -22.5670 -21.8958 -21.8958 -21.7823 -21.7823 -21.7410 -21.7410 -21.6126 -21.6126 5.8756 5.8756 10.2841 10.2841 10.7434 10.7434 12.0339 12.0339 13.3318 13.3318 13.4454 13.4454 14.5724 14.5724 14.7509 14.7509 17.2343 17.2343 17.3383 17.3383 17.7005 17.7005 18.2969 18.2969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4704 0.5498 ( 1427 PWs) bands (ev): -48.1790 -48.1790 -48.1527 -48.1527 -22.6490 -22.6490 -22.5994 -22.5994 -21.8888 -21.8888 -21.8033 -21.8033 -21.7511 -21.7511 -21.6627 -21.6627 6.6419 6.6419 8.9595 8.9595 11.5801 11.5801 12.1198 12.1198 12.8978 12.8978 13.2482 13.2482 14.3814 14.3814 14.4795 14.4795 17.7975 17.7975 17.8405 17.8405 18.0262 18.0262 18.1895 18.1895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4704-0.7331 ( 1440 PWs) bands (ev): -48.1634 -48.1634 -48.1634 -48.1634 -22.6333 -22.6333 -22.6269 -22.6269 -21.8675 -21.8675 -21.8421 -21.8421 -21.7216 -21.7216 -21.7030 -21.7030 7.6829 7.6829 7.6841 7.6841 12.1723 12.1723 12.1769 12.1769 12.7972 12.7972 12.8098 12.8098 14.4031 14.4031 14.4032 14.4032 17.9950 17.9950 18.0012 18.0012 18.2390 18.2390 18.2427 18.2427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.6589-0.0000 ( 1438 PWs) bands (ev): -48.1965 -48.1965 -48.1611 -48.1611 -22.6454 -22.6454 -22.5786 -22.5786 -21.8582 -21.8582 -21.8118 -21.8118 -21.6758 -21.6758 -21.5799 -21.5799 5.6561 5.6561 9.5359 9.5359 11.5316 11.5316 12.6282 12.6282 12.6374 12.6374 14.2285 14.2285 15.4556 15.4556 15.7281 15.7281 15.9857 15.9857 16.3060 16.3060 17.5701 17.5701 18.0511 18.0511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6589 0.1833 ( 1425 PWs) bands (ev): -48.1926 -48.1926 -48.1599 -48.1599 -22.6445 -22.6445 -22.5844 -22.5844 -21.8768 -21.8768 -21.8005 -21.8005 -21.6921 -21.6921 -21.5922 -21.5922 5.7967 5.7967 9.7838 9.7838 11.3012 11.3012 12.3799 12.3799 12.7776 12.7776 13.9302 13.9302 15.0574 15.0574 15.2772 15.2772 16.2551 16.2551 17.0012 17.0012 17.5884 17.5884 18.0582 18.0582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6589 0.3665 ( 1411 PWs) bands (ev): -48.1828 -48.1828 -48.1577 -48.1577 -22.6445 -22.6445 -22.6007 -22.6007 -21.9030 -21.9030 -21.7896 -21.7896 -21.7277 -21.7277 -21.6220 -21.6220 6.2182 6.2182 10.3532 10.3532 10.4438 10.4438 12.1041 12.1041 13.1895 13.1895 13.3532 13.3532 14.5861 14.5861 14.7059 14.7059 16.9333 16.9333 17.6889 17.6889 17.7176 17.7176 18.0411 18.0411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.6589 0.5498 ( 1425 PWs) bands (ev): -48.1710 -48.1710 -48.1575 -48.1575 -22.6472 -22.6472 -22.6218 -22.6218 -21.9130 -21.9130 -21.8014 -21.8014 -21.7471 -21.7471 -21.6530 -21.6530 6.9194 6.9194 9.0808 9.0808 11.2500 11.2500 11.9359 11.9359 12.9024 12.9024 13.2461 13.2461 14.4638 14.4638 14.5776 14.5776 17.5656 17.5656 17.8862 17.8862 17.9802 17.9802 18.1699 18.1699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.6589-0.7331 ( 1424 PWs) bands (ev): -48.1617 -48.1617 -48.1617 -48.1617 -22.6476 -22.6476 -22.6335 -22.6335 -21.9111 -21.9111 -21.8167 -21.8167 -21.7472 -21.7472 -21.6668 -21.6668 7.8854 7.8854 7.8918 7.8918 11.7671 11.7671 11.7746 11.7746 12.8751 12.8751 12.8954 12.8954 14.6039 14.6039 14.6048 14.6048 17.8796 17.8796 17.8860 17.8860 18.1767 18.1767 18.1774 18.1774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.8473-0.0000 ( 1434 PWs) bands (ev): -48.1872 -48.1872 -48.1736 -48.1736 -22.6229 -22.6229 -22.5819 -22.5819 -21.8408 -21.8408 -21.8042 -21.8042 -21.6665 -21.6665 -21.6048 -21.6048 5.4898 5.4898 10.0682 10.0682 10.6314 10.6314 12.6019 12.6019 13.4767 13.4767 13.9079 13.9079 15.0757 15.0757 15.6420 15.6420 16.3495 16.3495 16.9186 16.9186 17.6163 17.6163 17.8804 17.8804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.8473 0.1833 ( 1431 PWs) bands (ev): -48.1842 -48.1842 -48.1716 -48.1716 -22.6232 -22.6232 -22.5893 -22.5893 -21.8673 -21.8673 -21.7910 -21.7910 -21.6804 -21.6804 -21.6105 -21.6105 5.6470 5.6470 10.2371 10.2371 10.7688 10.7688 12.1164 12.1164 13.4615 13.4615 13.7523 13.7523 14.7893 14.7893 15.5413 15.5413 16.1866 16.1866 17.2891 17.2891 17.6214 17.6214 17.8791 17.8791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.8473 0.3665 ( 1427 PWs) bands (ev): -48.1767 -48.1767 -48.1670 -48.1670 -22.6277 -22.6277 -22.6081 -22.6081 -21.9040 -21.9040 -21.7871 -21.7871 -21.7089 -21.7089 -21.6228 -21.6228 6.1126 6.1126 10.2857 10.2857 10.9771 10.9771 11.4574 11.4574 13.3431 13.3431 13.5002 13.5002 14.5599 14.5599 14.8752 14.8752 16.5336 16.5336 17.6017 17.6017 17.8318 17.8318 18.0697 18.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.8473 0.5498 ( 1429 PWs) bands (ev): -48.1684 -48.1684 -48.1632 -48.1632 -22.6410 -22.6410 -22.6257 -22.6257 -21.9247 -21.9247 -21.8009 -21.8009 -21.7298 -21.7298 -21.6324 -21.6324 6.8725 6.8725 9.1450 9.1450 11.3562 11.3562 11.5709 11.5709 13.0608 13.0608 13.4319 13.4319 14.5207 14.5207 14.6184 14.6184 17.0029 17.0029 17.7308 17.7308 17.9699 17.9699 18.2700 18.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.8473-0.7331 ( 1414 PWs) bands (ev): -48.1633 -48.1633 -48.1633 -48.1633 -22.6496 -22.6496 -22.6321 -22.6321 -21.9290 -21.9290 -21.8109 -21.8109 -21.7367 -21.7367 -21.6355 -21.6355 7.8975 7.8975 7.9099 7.9099 11.5768 11.5768 11.5815 11.5815 13.1345 13.1345 13.1561 13.1561 14.6326 14.6326 14.6350 14.6350 17.5095 17.5095 17.5125 17.5125 18.1387 18.1387 18.1426 18.1426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4717 0.0000 ( 1435 PWs) bands (ev): -48.2073 -48.2073 -48.1613 -48.1613 -22.6269 -22.6269 -22.5333 -22.5333 -21.8439 -21.8439 -21.7716 -21.7716 -21.6693 -21.6693 -21.6028 -21.6028 4.9923 4.9923 9.4167 9.4167 11.5470 11.5470 12.8530 12.8530 13.4294 13.4294 14.0072 14.0072 14.9350 14.9350 15.9971 15.9971 16.7363 16.7363 16.9850 16.9850 17.4419 17.4419 17.8310 17.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4717 0.1833 ( 1440 PWs) bands (ev): -48.2030 -48.2030 -48.1605 -48.1605 -22.6288 -22.6288 -22.5434 -22.5434 -21.8609 -21.8609 -21.7702 -21.7702 -21.6805 -21.6805 -21.6049 -21.6049 5.1700 5.1700 9.6380 9.6380 11.6983 11.6983 12.0982 12.0982 13.4657 13.4657 14.0121 14.0121 14.8125 14.8125 15.7531 15.7531 16.6113 16.6113 16.8468 16.8468 17.7650 17.7650 17.8359 17.8359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4717 0.3665 ( 1427 PWs) bands (ev): -48.1920 -48.1920 -48.1594 -48.1594 -22.6349 -22.6349 -22.5712 -22.5712 -21.8919 -21.8919 -21.7798 -21.7798 -21.6989 -21.6989 -21.6101 -21.6101 5.6921 5.6921 10.1774 10.1774 10.6887 10.6887 12.0232 12.0232 13.3912 13.3912 13.9872 13.9872 14.4642 14.4642 15.2763 15.2763 16.3605 16.3605 17.2167 17.2167 17.7725 17.7725 18.0952 18.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4717 0.5498 ( 1429 PWs) bands (ev): -48.1785 -48.1785 -48.1608 -48.1608 -22.6415 -22.6415 -22.6058 -22.6058 -21.9117 -21.9117 -21.8041 -21.8041 -21.7044 -21.7044 -21.6162 -21.6162 6.5332 6.5332 9.0412 9.0412 11.0653 11.0653 12.1292 12.1292 13.2819 13.2819 13.7178 13.7178 14.4855 14.4855 14.9145 14.9145 16.4765 16.4765 17.4404 17.4404 17.8080 17.8080 18.2891 18.2891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4717-0.7331 ( 1434 PWs) bands (ev): -48.1672 -48.1672 -48.1672 -48.1672 -22.6407 -22.6407 -22.6258 -22.6258 -21.9165 -21.9165 -21.8175 -21.8175 -21.7040 -21.7040 -21.6191 -21.6191 7.6582 7.6582 7.6704 7.6704 11.7547 11.7547 11.7569 11.7569 13.4022 13.4022 13.4187 13.4187 14.6882 14.6882 14.6918 14.6918 16.9448 16.9448 16.9510 16.9510 18.1800 18.1800 18.1822 18.1822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2833 0.0000 ( 1432 PWs) bands (ev): -48.2266 -48.2266 -48.1497 -48.1497 -22.6375 -22.6375 -22.4810 -22.4810 -21.8519 -21.8519 -21.7640 -21.7640 -21.6505 -21.6505 -21.5872 -21.5872 4.4687 4.4687 9.0137 9.0137 12.5422 12.5422 13.2167 13.2167 13.3180 13.3180 13.7094 13.7094 15.1514 15.1514 16.2779 16.2779 16.7695 16.7695 16.8673 16.8673 17.3384 17.3384 17.7731 17.7731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2833 0.1833 ( 1433 PWs) bands (ev): -48.2211 -48.2211 -48.1501 -48.1501 -22.6390 -22.6390 -22.4949 -22.4949 -21.8583 -21.8583 -21.7675 -21.7675 -21.6658 -21.6658 -21.5883 -21.5883 4.6647 4.6647 9.2588 9.2588 12.0813 12.0813 12.7401 12.7401 13.4172 13.4172 13.9087 13.9087 15.4882 15.4882 15.8800 15.8800 16.1904 16.1904 17.1833 17.1833 17.3579 17.3579 17.8604 17.8604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.2833 0.3665 ( 1436 PWs) bands (ev): -48.2068 -48.2068 -48.1524 -48.1524 -22.6425 -22.6425 -22.5331 -22.5331 -21.8736 -21.8736 -21.7798 -21.7798 -21.6888 -21.6888 -21.5959 -21.5959 5.2369 5.2369 9.9470 9.9470 10.4647 10.4647 12.9765 12.9765 13.4808 13.4808 14.0601 14.0601 14.8147 14.8147 15.5283 15.5283 16.2473 16.2473 17.2107 17.2107 17.5847 17.5847 17.8146 17.8146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2833 0.5498 ( 1435 PWs) bands (ev): -48.1883 -48.1883 -48.1588 -48.1588 -22.6414 -22.6414 -22.5825 -22.5825 -21.8828 -21.8828 -21.8087 -21.8087 -21.6847 -21.6847 -21.6122 -21.6122 6.1481 6.1481 8.8210 8.8210 10.9559 10.9559 12.8897 12.8897 13.4244 13.4244 14.0825 14.0825 14.3736 14.3736 15.0649 15.0649 16.4423 16.4423 17.3213 17.3213 17.6206 17.6206 17.9983 17.9983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2833-0.7331 ( 1436 PWs) bands (ev): -48.1710 -48.1710 -48.1710 -48.1710 -22.6268 -22.6268 -22.6191 -22.6191 -21.8822 -21.8822 -21.8270 -21.8270 -21.6730 -21.6730 -21.6250 -21.6250 7.3543 7.3543 7.3611 7.3611 12.0537 12.0537 12.0539 12.0539 13.6234 13.6234 13.6288 13.6288 14.7233 14.7233 14.7242 14.7242 16.7781 16.7781 16.7905 16.7905 18.0903 18.0903 18.0967 18.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0949-0.0000 ( 1435 PWs) bands (ev): -48.2381 -48.2381 -48.1413 -48.1413 -22.6524 -22.6524 -22.4499 -22.4499 -21.8700 -21.8700 -21.7668 -21.7668 -21.6283 -21.6283 -21.5712 -21.5712 4.1500 4.1500 9.0898 9.0898 12.9647 12.9647 13.2782 13.2782 13.4061 13.4061 13.6022 13.6022 15.0660 15.0660 16.5629 16.5629 16.5908 16.5908 16.7491 16.7491 17.3817 17.3817 17.6864 17.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0949 0.1833 ( 1431 PWs) bands (ev): -48.2319 -48.2319 -48.1425 -48.1425 -22.6520 -22.6520 -22.4656 -22.4656 -21.8686 -21.8686 -21.7720 -21.7720 -21.6472 -21.6472 -21.5756 -21.5756 4.3591 4.3591 9.3326 9.3326 12.0415 12.0415 13.2942 13.2942 13.3631 13.3631 13.8824 13.8824 15.4212 15.4212 16.0615 16.0615 16.4196 16.4196 16.7098 16.7098 17.4563 17.4563 17.8231 17.8231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4897 0.4897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0949 0.3665 ( 1439 PWs) bands (ev): -48.2154 -48.2154 -48.1469 -48.1469 -22.6500 -22.6500 -22.5087 -22.5087 -21.8684 -21.8684 -21.7806 -21.7806 -21.6837 -21.6837 -21.5910 -21.5910 4.9674 4.9674 10.0221 10.0221 10.3885 10.3885 13.3296 13.3296 13.5847 13.5847 14.0048 14.0048 15.0978 15.0978 15.3824 15.3824 16.3347 16.3347 17.1048 17.1048 17.5683 17.5683 17.9027 17.9027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0949 0.5498 ( 1441 PWs) bands (ev): -48.1937 -48.1937 -48.1566 -48.1566 -22.6408 -22.6408 -22.5651 -22.5651 -21.8642 -21.8642 -21.8062 -21.8062 -21.6872 -21.6872 -21.6191 -21.6191 5.9299 5.9299 8.7087 8.7087 11.0530 11.0530 13.2655 13.2655 13.4207 13.4207 14.1870 14.1870 14.2511 14.2511 14.9625 14.9625 16.6004 16.6004 17.6217 17.6217 17.6441 17.6441 17.8919 17.8919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0949-0.7331 ( 1432 PWs) bands (ev): -48.1726 -48.1726 -48.1726 -48.1726 -22.6136 -22.6136 -22.6136 -22.6136 -21.8426 -21.8426 -21.8426 -21.8426 -21.6557 -21.6557 -21.6557 -21.6557 7.1950 7.1950 7.1951 7.1951 12.2392 12.2392 12.2392 12.2392 13.6931 13.6931 13.6931 13.6931 14.5446 14.5446 14.5446 14.5446 17.1081 17.1081 17.1082 17.1082 18.0384 18.0384 18.0384 18.0384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0936-0.0000 ( 1432 PWs) bands (ev): -48.2392 -48.2392 -48.1370 -48.1370 -22.6664 -22.6664 -22.4528 -22.4528 -21.8861 -21.8861 -21.7745 -21.7745 -21.6333 -21.6333 -21.5547 -21.5547 4.1911 4.1911 9.5342 9.5342 12.2087 12.2087 13.3878 13.3878 13.5075 13.5075 13.6376 13.6376 15.4051 15.4051 16.0650 16.0650 16.3589 16.3589 16.6971 16.6971 17.3058 17.3058 17.9490 17.9490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4260 0.4260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0936 0.1833 ( 1425 PWs) bands (ev): -48.2328 -48.2328 -48.1383 -48.1383 -22.6638 -22.6638 -22.4670 -22.4670 -21.8829 -21.8829 -21.7790 -21.7790 -21.6506 -21.6506 -21.5669 -21.5669 4.4006 4.4006 9.7543 9.7543 12.0188 12.0188 12.5316 12.5316 13.6307 13.6307 13.9383 13.9383 15.5566 15.5566 15.6205 15.6205 16.0717 16.0717 17.1080 17.1080 17.4667 17.4667 17.9478 17.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3123 0.3123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0936 0.3665 ( 1426 PWs) bands (ev): -48.2157 -48.2157 -48.1434 -48.1434 -22.6564 -22.6564 -22.5069 -22.5069 -21.8777 -21.8777 -21.7806 -21.7806 -21.6949 -21.6949 -21.5955 -21.5955 5.0102 5.0102 10.2301 10.2301 10.6129 10.6129 12.7393 12.7393 13.5950 13.5950 14.0592 14.0592 14.6675 14.6675 15.1578 15.1578 16.5581 16.5581 17.4976 17.4976 17.6271 17.6271 17.9798 17.9798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0936 0.5498 ( 1439 PWs) bands (ev): -48.1932 -48.1932 -48.1540 -48.1540 -22.6411 -22.6411 -22.5609 -22.5609 -21.8696 -21.8696 -21.7882 -21.7882 -21.7200 -21.7200 -21.6327 -21.6327 5.9739 5.9739 8.7495 8.7495 11.3394 11.3394 13.0092 13.0092 13.3170 13.3170 13.8861 13.8861 14.0776 14.0776 14.7063 14.7063 17.0684 17.0684 17.8261 17.8261 17.8504 17.8504 18.0102 18.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0936-0.7331 ( 1444 PWs) bands (ev): -48.1711 -48.1711 -48.1711 -48.1711 -22.6120 -22.6120 -22.6080 -22.6080 -21.8579 -21.8579 -21.8117 -21.8117 -21.7035 -21.7035 -21.6607 -21.6607 7.2371 7.2371 7.2422 7.2422 12.3700 12.3700 12.3717 12.3717 13.3740 13.3740 13.3778 13.3778 14.3617 14.3617 14.3627 14.3627 17.4561 17.4561 17.4699 17.4699 18.2720 18.2720 18.2728 18.2728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.4230-0.0000 ( 1420 PWs) bands (ev): -48.2094 -48.2094 -48.1513 -48.1513 -22.6571 -22.6571 -22.5480 -22.5480 -21.8766 -21.8766 -21.7895 -21.7895 -21.6792 -21.6792 -21.5680 -21.5680 5.3156 5.3156 9.6714 9.6714 11.5161 11.5161 12.8296 12.8296 12.8601 12.8601 14.0961 14.0961 15.2753 15.2753 15.4998 15.4998 16.4970 16.4970 16.5497 16.5497 17.3623 17.3623 18.1524 18.1524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.4230 0.1833 ( 1434 PWs) bands (ev): -48.2047 -48.2047 -48.1510 -48.1510 -22.6558 -22.6558 -22.5547 -22.5547 -21.8854 -21.8854 -21.7845 -21.7845 -21.6984 -21.6984 -21.5806 -21.5806 5.4744 5.4744 9.8820 9.8820 11.4986 11.4986 12.3041 12.3041 12.9986 12.9986 13.8203 13.8203 14.9880 14.9880 15.2547 15.2547 16.7605 16.7605 16.8123 16.8123 17.5430 17.5430 18.2183 18.2183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.4230 0.3665 ( 1428 PWs) bands (ev): -48.1924 -48.1924 -48.1513 -48.1513 -22.6531 -22.6531 -22.5753 -22.5753 -21.8991 -21.8991 -21.7760 -21.7760 -21.7410 -21.7410 -21.6130 -21.6130 5.9432 5.9432 10.1249 10.1249 10.9634 10.9634 12.1003 12.1003 13.1109 13.1109 13.4004 13.4004 14.4924 14.4924 14.8194 14.8194 17.1946 17.1946 17.2930 17.2930 17.9183 17.9183 18.1631 18.1631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.4230 0.5498 ( 1424 PWs) bands (ev): -48.1770 -48.1770 -48.1547 -48.1547 -22.6481 -22.6481 -22.6058 -22.6058 -21.8961 -21.8961 -21.8139 -21.8139 -21.7360 -21.7360 -21.6546 -21.6546 6.7059 6.7059 8.9948 8.9948 11.4855 11.4855 12.3410 12.3410 12.5963 12.5963 13.2615 13.2615 14.3678 14.3678 14.5644 14.5644 17.5674 17.5674 17.8349 17.8349 17.9922 17.9922 18.3259 18.3259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.4230-0.7331 ( 1432 PWs) bands (ev): -48.1633 -48.1633 -48.1633 -48.1633 -22.6337 -22.6337 -22.6329 -22.6329 -21.8761 -21.8761 -21.8533 -21.8533 -21.7102 -21.7102 -21.6878 -21.6878 7.7386 7.7386 7.7428 7.7428 12.0835 12.0835 12.0883 12.0883 12.7827 12.7827 12.7868 12.7868 14.4801 14.4801 14.4813 14.4813 17.8360 17.8360 17.8411 17.8411 18.2936 18.2936 18.2953 18.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.6114-0.0000 ( 1431 PWs) bands (ev): -48.1964 -48.1964 -48.1611 -48.1611 -22.6442 -22.6442 -22.5799 -22.5799 -21.8640 -21.8640 -21.8040 -21.8040 -21.6772 -21.6772 -21.5805 -21.5805 5.6582 5.6582 9.4803 9.4803 11.7473 11.7473 12.5349 12.5349 12.6440 12.6440 14.1162 14.1162 15.2780 15.2780 15.4422 15.4422 16.3529 16.3529 16.6281 16.6281 17.5883 17.5883 18.0279 18.0279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.6114 0.1833 ( 1427 PWs) bands (ev): -48.1926 -48.1926 -48.1600 -48.1600 -22.6438 -22.6438 -22.5851 -22.5851 -21.8799 -21.8799 -21.7948 -21.7948 -21.6947 -21.6947 -21.5920 -21.5920 5.7986 5.7986 9.7080 9.7080 11.5061 11.5061 12.4044 12.4044 12.6998 12.6998 13.8080 13.8080 15.0064 15.0064 15.1555 15.1555 16.5012 16.5012 17.1196 17.1196 17.6115 17.6115 18.0283 18.0283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.6114 0.3665 ( 1419 PWs) bands (ev): -48.1828 -48.1828 -48.1578 -48.1578 -22.6446 -22.6446 -22.6006 -22.6006 -21.9031 -21.9031 -21.7883 -21.7883 -21.7296 -21.7296 -21.6213 -21.6213 6.2199 6.2199 10.0697 10.0697 10.7835 10.7835 12.1973 12.1973 13.0751 13.0751 13.2719 13.2719 14.5279 14.5279 14.7329 14.7329 17.0413 17.0413 17.6902 17.6902 17.8000 17.8000 18.0137 18.0137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.6114 0.5498 ( 1422 PWs) bands (ev): -48.1710 -48.1710 -48.1575 -48.1575 -22.6470 -22.6470 -22.6221 -22.6221 -21.9085 -21.9085 -21.8153 -21.8153 -21.7352 -21.7352 -21.6555 -21.6555 6.9201 6.9201 9.0606 9.0606 11.2988 11.2988 12.0582 12.0582 12.7440 12.7440 13.2082 13.2082 14.4525 14.4525 14.5897 14.5897 17.6252 17.6252 17.8822 17.8822 17.9639 17.9639 18.2340 18.2340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.6114-0.7331 ( 1414 PWs) bands (ev): -48.1617 -48.1617 -48.1617 -48.1617 -22.6456 -22.6456 -22.6356 -22.6356 -21.9013 -21.9013 -21.8393 -21.8393 -21.7266 -21.7266 -21.6744 -21.6744 7.8835 7.8835 7.8879 7.8879 11.8312 11.8312 11.8379 11.8379 12.7954 12.7954 12.8111 12.8111 14.6058 14.6058 14.6064 14.6064 17.8903 17.8903 17.8942 17.8942 18.2089 18.2089 18.2103 18.2103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.7999-0.0000 ( 1434 PWs) bands (ev): -48.1872 -48.1872 -48.1736 -48.1736 -22.6229 -22.6229 -22.5819 -22.5819 -21.8408 -21.8408 -21.8042 -21.8042 -21.6665 -21.6665 -21.6048 -21.6048 5.4898 5.4898 10.0682 10.0682 10.6314 10.6314 12.6019 12.6019 13.4767 13.4767 13.9079 13.9079 15.0757 15.0757 15.6420 15.6420 16.3495 16.3495 16.9186 16.9186 17.6163 17.6163 17.8804 17.8804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.7999 0.1833 ( 1431 PWs) bands (ev): -48.1842 -48.1842 -48.1716 -48.1716 -22.6232 -22.6232 -22.5893 -22.5893 -21.8673 -21.8673 -21.7910 -21.7910 -21.6804 -21.6804 -21.6105 -21.6105 5.6470 5.6470 10.2371 10.2371 10.7688 10.7688 12.1164 12.1164 13.4615 13.4615 13.7523 13.7523 14.7893 14.7893 15.5413 15.5413 16.1866 16.1866 17.2891 17.2891 17.6214 17.6214 17.8791 17.8791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750 0.7999 0.3665 ( 1427 PWs) bands (ev): -48.1767 -48.1767 -48.1670 -48.1670 -22.6277 -22.6277 -22.6081 -22.6081 -21.9040 -21.9040 -21.7871 -21.7871 -21.7089 -21.7089 -21.6228 -21.6228 6.1126 6.1126 10.2857 10.2857 10.9771 10.9771 11.4574 11.4574 13.3431 13.3431 13.5002 13.5002 14.5599 14.5599 14.8752 14.8752 16.5336 16.5336 17.6017 17.6017 17.8318 17.8318 18.0697 18.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.7999 0.5498 ( 1429 PWs) bands (ev): -48.1684 -48.1684 -48.1632 -48.1632 -22.6410 -22.6410 -22.6257 -22.6257 -21.9247 -21.9247 -21.8009 -21.8009 -21.7298 -21.7298 -21.6324 -21.6324 6.8725 6.8725 9.1450 9.1450 11.3562 11.3562 11.5709 11.5709 13.0608 13.0608 13.4319 13.4319 14.5207 14.5207 14.6184 14.6184 17.0029 17.0029 17.7308 17.7308 17.9699 17.9699 18.2700 18.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.7999-0.7331 ( 1414 PWs) bands (ev): -48.1633 -48.1633 -48.1633 -48.1633 -22.6496 -22.6496 -22.6321 -22.6321 -21.9290 -21.9290 -21.8109 -21.8109 -21.7367 -21.7367 -21.6355 -21.6355 7.8975 7.8975 7.9099 7.9099 11.5768 11.5768 11.5815 11.5815 13.1345 13.1345 13.1561 13.1561 14.6326 14.6326 14.6350 14.6350 17.5095 17.5095 17.5125 17.5125 18.1387 18.1387 18.1426 18.1426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.9883-0.0000 ( 1426 PWs) bands (ev): -48.1983 -48.1983 -48.1702 -48.1702 -22.6105 -22.6105 -22.5494 -22.5494 -21.8282 -21.8282 -21.7739 -21.7739 -21.6691 -21.6691 -21.6179 -21.6179 5.0822 5.0822 9.3213 9.3213 11.4581 11.4581 12.7856 12.7856 13.5387 13.5387 14.3425 14.3425 14.4869 14.4869 16.1866 16.1866 16.8121 16.8121 17.0145 17.0145 17.6209 17.6209 17.7349 17.7349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.9883 0.1833 ( 1439 PWs) bands (ev): -48.1948 -48.1948 -48.1688 -48.1688 -22.6132 -22.6132 -22.5598 -22.5598 -21.8521 -21.8521 -21.7725 -21.7725 -21.6725 -21.6725 -21.6196 -21.6196 5.2563 5.2563 9.5471 9.5471 11.6035 11.6035 12.0774 12.0774 13.5589 13.5589 14.3418 14.3418 14.3940 14.3940 16.1472 16.1472 16.2168 16.2168 17.2617 17.2617 17.2907 17.2907 17.8407 17.8407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9883 0.3665 ( 1429 PWs) bands (ev): -48.1857 -48.1857 -48.1658 -48.1658 -22.6229 -22.6229 -22.5865 -22.5865 -21.8919 -21.8919 -21.7854 -21.7854 -21.6832 -21.6832 -21.6174 -21.6174 5.7691 5.7691 10.1290 10.1290 10.6626 10.6626 11.9019 11.9019 13.4785 13.4785 14.1120 14.1120 14.4189 14.4189 15.5082 15.5082 15.9980 15.9980 17.4475 17.4475 17.5082 17.5082 17.8964 17.8964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9883 0.5498 ( 1426 PWs) bands (ev): -48.1750 -48.1750 -48.1643 -48.1643 -22.6376 -22.6376 -22.6154 -22.6154 -21.9178 -21.9178 -21.8070 -21.8070 -21.6946 -21.6946 -21.6112 -21.6112 6.5988 6.5988 9.0884 9.0884 10.9482 10.9482 11.9736 11.9736 13.4013 13.4013 13.7834 13.7834 14.6440 14.6440 15.0316 15.0316 16.1604 16.1604 17.2918 17.2918 17.9424 17.9424 17.9635 17.9635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9883-0.7331 ( 1430 PWs) bands (ev): -48.1671 -48.1671 -48.1671 -48.1671 -22.6454 -22.6454 -22.6279 -22.6279 -21.9251 -21.9251 -21.8175 -21.8175 -21.6992 -21.6992 -21.6083 -21.6083 7.7124 7.7124 7.7262 7.7262 11.6130 11.6130 11.6133 11.6133 13.5185 13.5185 13.5363 13.5363 14.8149 14.8149 14.8181 14.8181 16.7096 16.7096 16.7152 16.7152 18.1003 18.1003 18.1030 18.1030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3307 0.0000 ( 1419 PWs) bands (ev): -48.2141 -48.2141 -48.1622 -48.1622 -22.6087 -22.6087 -22.5091 -22.5091 -21.8218 -21.8218 -21.7473 -21.7473 -21.6813 -21.6813 -21.6070 -21.6070 4.6988 4.6988 8.6427 8.6427 12.6232 12.6232 13.1083 13.1083 13.2645 13.2645 13.9444 13.9444 14.8282 14.8282 16.5468 16.5468 16.7898 16.7898 17.2294 17.2294 17.5575 17.5575 17.7625 17.7625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3307 0.1833 ( 1430 PWs) bands (ev): -48.2096 -48.2096 -48.1616 -48.1616 -22.6133 -22.6133 -22.5226 -22.5226 -21.8376 -21.8376 -21.7606 -21.7606 -21.6743 -21.6743 -21.6079 -21.6079 4.8822 4.8822 8.8994 8.8994 12.1290 12.1290 12.7548 12.7548 13.3649 13.3649 14.0079 14.0079 15.1692 15.1692 16.2749 16.2749 16.5001 16.5001 17.0022 17.0022 17.1554 17.1554 17.8336 17.8336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3307 0.3665 ( 1442 PWs) bands (ev): -48.1980 -48.1980 -48.1612 -48.1612 -22.6256 -22.6256 -22.5585 -22.5585 -21.8689 -21.8689 -21.7898 -21.7898 -21.6652 -21.6652 -21.6068 -21.6068 5.4206 5.4206 9.5980 9.5980 10.5381 10.5381 12.9717 12.9717 13.4763 13.4763 14.2314 14.2314 14.8455 14.8455 15.7463 15.7463 16.2092 16.2092 16.9816 16.9816 17.2504 17.2504 17.5759 17.5759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3307 0.5498 ( 1443 PWs) bands (ev): -48.1835 -48.1835 -48.1635 -48.1635 -22.6376 -22.6376 -22.6015 -22.6015 -21.8902 -21.8902 -21.8206 -21.8206 -21.6581 -21.6581 -21.6044 -21.6044 6.2866 6.2866 8.8621 8.8621 10.7112 10.7112 12.6952 12.6952 13.6036 13.6036 14.2365 14.2365 14.8206 14.8206 15.3788 15.3788 15.8282 15.8282 16.8703 16.8703 17.3752 17.3752 17.7660 17.7660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3307-0.7331 ( 1440 PWs) bands (ev): -48.1710 -48.1710 -48.1710 -48.1710 -22.6370 -22.6370 -22.6268 -22.6268 -21.8955 -21.8955 -21.8345 -21.8345 -21.6549 -21.6549 -21.6036 -21.6036 7.4446 7.4446 7.4528 7.4528 11.8257 11.8257 11.8270 11.8270 13.8375 13.8375 13.8429 13.8429 15.2130 15.2130 15.2253 15.2253 16.0565 16.0565 16.0784 16.0784 17.8013 17.8013 17.8107 17.8107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5811 0.5811 0.2181 0.2181 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1423-0.0000 ( 1433 PWs) bands (ev): -48.2244 -48.2244 -48.1551 -48.1551 -22.6194 -22.6194 -22.4820 -22.4820 -21.8303 -21.8303 -21.7519 -21.7519 -21.6631 -21.6631 -21.5963 -21.5963 4.4561 4.4561 8.5631 8.5631 13.1384 13.1384 13.3006 13.3006 13.3505 13.3505 13.5010 13.5010 14.9668 14.9668 16.4878 16.4878 16.8181 16.8181 17.1132 17.1132 17.4768 17.4768 17.8068 17.8068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1423 0.1833 ( 1440 PWs) bands (ev): -48.2193 -48.2193 -48.1552 -48.1552 -22.6234 -22.6234 -22.4972 -22.4972 -21.8392 -21.8392 -21.7621 -21.7621 -21.6674 -21.6674 -21.5954 -21.5954 4.6483 4.6483 8.8214 8.8214 12.1181 12.1181 13.3233 13.3233 13.4348 13.4348 13.6923 13.6923 15.6730 15.6730 16.1299 16.1299 16.4468 16.4468 16.6639 16.6639 17.3525 17.3525 17.9017 17.9017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1423 0.3665 ( 1440 PWs) bands (ev): -48.2058 -48.2058 -48.1566 -48.1566 -22.6331 -22.6331 -22.5382 -22.5382 -21.8587 -21.8587 -21.7903 -21.7903 -21.6671 -21.6671 -21.5968 -21.5968 5.2104 5.2104 9.5181 9.5181 10.4922 10.4922 13.4476 13.4476 13.6254 13.6254 13.9596 13.9596 15.2941 15.2941 15.8967 15.8967 15.9424 15.9424 16.9311 16.9311 17.1743 17.1743 17.7174 17.7174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1423 0.5498 ( 1441 PWs) bands (ev): -48.1884 -48.1884 -48.1618 -48.1618 -22.6394 -22.6394 -22.5889 -22.5889 -21.8690 -21.8690 -21.8278 -21.8278 -21.6504 -21.6504 -21.6071 -21.6071 6.1079 6.1079 8.7403 8.7403 10.7331 10.7331 13.0276 13.0276 13.8044 13.8044 14.3839 14.3839 14.5213 14.5213 15.4131 15.4131 15.9844 15.9844 17.1419 17.1419 17.1830 17.1830 17.6683 17.6683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1423-0.7331 ( 1438 PWs) bands (ev): -48.1726 -48.1726 -48.1726 -48.1726 -22.6268 -22.6268 -22.6268 -22.6268 -21.8579 -21.8579 -21.8579 -21.8579 -21.6268 -21.6268 -21.6268 -21.6268 7.3019 7.3019 7.3019 7.3019 11.9762 11.9762 11.9762 11.9762 14.0419 14.0419 14.0419 14.0419 14.8797 14.8797 14.8797 14.8797 16.5087 16.5087 16.5087 16.5087 17.4679 17.4679 17.4679 17.4679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.0461-0.0000 ( 1432 PWs) bands (ev): -48.2266 -48.2266 -48.1497 -48.1497 -22.6375 -22.6375 -22.4810 -22.4810 -21.8519 -21.8519 -21.7640 -21.7640 -21.6505 -21.6505 -21.5872 -21.5872 4.4687 4.4687 9.0137 9.0137 12.5422 12.5422 13.2167 13.2167 13.3180 13.3180 13.7094 13.7094 15.1514 15.1514 16.2779 16.2779 16.7695 16.7695 16.8673 16.8673 17.3384 17.3384 17.7731 17.7731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.0461 0.1833 ( 1433 PWs) bands (ev): -48.2211 -48.2211 -48.1501 -48.1501 -22.6390 -22.6390 -22.4949 -22.4949 -21.8583 -21.8583 -21.7675 -21.7675 -21.6658 -21.6658 -21.5883 -21.5883 4.6647 4.6647 9.2588 9.2588 12.0813 12.0813 12.7401 12.7401 13.4172 13.4172 13.9087 13.9087 15.4882 15.4882 15.8800 15.8800 16.1904 16.1904 17.1833 17.1833 17.3579 17.3579 17.8604 17.8604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750 0.0461 0.3665 ( 1436 PWs) bands (ev): -48.2068 -48.2068 -48.1524 -48.1524 -22.6425 -22.6425 -22.5331 -22.5331 -21.8736 -21.8736 -21.7798 -21.7798 -21.6888 -21.6888 -21.5959 -21.5959 5.2369 5.2369 9.9470 9.9470 10.4647 10.4647 12.9765 12.9765 13.4808 13.4808 14.0601 14.0601 14.8147 14.8147 15.5283 15.5283 16.2473 16.2473 17.2107 17.2107 17.5847 17.5847 17.8146 17.8146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.0461 0.5498 ( 1435 PWs) bands (ev): -48.1883 -48.1883 -48.1588 -48.1588 -22.6414 -22.6414 -22.5825 -22.5825 -21.8828 -21.8828 -21.8087 -21.8087 -21.6847 -21.6847 -21.6122 -21.6122 6.1481 6.1481 8.8210 8.8210 10.9559 10.9559 12.8897 12.8897 13.4244 13.4244 14.0825 14.0825 14.3736 14.3736 15.0649 15.0649 16.4423 16.4423 17.3213 17.3213 17.6206 17.6206 17.9983 17.9984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.0461-0.7331 ( 1436 PWs) bands (ev): -48.1710 -48.1710 -48.1710 -48.1710 -22.6268 -22.6268 -22.6191 -22.6191 -21.8822 -21.8822 -21.8270 -21.8270 -21.6730 -21.6730 -21.6250 -21.6250 7.3543 7.3543 7.3611 7.3611 12.0537 12.0537 12.0539 12.0539 13.6234 13.6234 13.6288 13.6288 14.7233 14.7233 14.7242 14.7242 16.7781 16.7781 16.7905 16.7905 18.0903 18.0903 18.0967 18.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2346-0.0000 ( 1436 PWs) bands (ev): -48.2207 -48.2207 -48.1478 -48.1478 -22.6532 -22.6532 -22.5074 -22.5074 -21.8710 -21.8710 -21.7759 -21.7759 -21.6649 -21.6649 -21.5725 -21.5725 4.7921 4.7921 9.6832 9.6832 11.5389 11.5389 13.0317 13.0317 13.3685 13.3685 13.8270 13.8270 15.4393 15.4393 15.7015 15.7015 16.6032 16.6032 16.6320 16.6320 17.1895 17.1895 18.0967 18.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2346 0.1833 ( 1429 PWs) bands (ev): -48.2154 -48.2154 -48.1481 -48.1481 -22.6525 -22.6525 -22.5177 -22.5177 -21.8775 -21.8775 -21.7746 -21.7746 -21.6831 -21.6831 -21.5809 -21.5809 4.9777 4.9777 9.8888 9.8888 11.6727 11.6727 12.2133 12.2133 13.4272 13.4272 13.8440 13.8440 15.1305 15.1305 15.5703 15.5703 16.3777 16.3777 16.9164 16.9164 17.6117 17.6117 18.2618 18.2619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2346 0.3665 ( 1429 PWs) bands (ev): -48.2015 -48.2015 -48.1499 -48.1499 -22.6506 -22.6506 -22.5476 -22.5476 -21.8909 -21.8909 -21.7707 -21.7707 -21.7231 -21.7231 -21.6027 -21.6027 5.5200 5.5200 10.2374 10.2374 10.8463 10.8463 12.1317 12.1317 13.3254 13.3254 13.8330 13.8330 14.4629 14.4629 15.0863 15.0863 16.6775 16.6775 17.2835 17.2835 17.9585 17.9585 18.1917 18.1917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2346 0.5498 ( 1432 PWs) bands (ev): -48.1837 -48.1837 -48.1557 -48.1557 -22.6445 -22.6445 -22.5886 -22.5886 -21.8958 -21.8958 -21.7950 -21.7950 -21.7286 -21.7286 -21.6311 -21.6311 6.3869 6.3869 8.9384 8.9384 11.3597 11.3597 12.4590 12.4590 13.0119 13.0119 13.5900 13.5900 14.2581 14.2581 14.7039 14.7039 17.0174 17.0174 17.7791 17.7791 17.8405 17.8405 18.3568 18.3568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2346-0.7331 ( 1436 PWs) bands (ev): -48.1672 -48.1672 -48.1672 -48.1672 -22.6290 -22.6290 -22.6208 -22.6208 -21.8922 -21.8922 -21.8175 -21.8175 -21.7158 -21.7158 -21.6487 -21.6487 7.5384 7.5384 7.5471 7.5471 12.0945 12.0945 12.1004 12.1004 13.1578 13.1578 13.1704 13.1704 14.4506 14.4506 14.4535 14.4535 17.4167 17.4167 17.4260 17.4260 18.2956 18.2956 18.2970 18.2970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5640 0.0000 ( 1422 PWs) bands (ev): -48.1964 -48.1964 -48.1611 -48.1611 -22.6430 -22.6430 -22.5813 -22.5813 -21.8686 -21.8686 -21.7972 -21.7972 -21.6787 -21.6787 -21.5811 -21.5811 5.6603 5.6603 9.4296 9.4296 12.1314 12.1314 12.2656 12.2656 12.6545 12.6545 13.9991 13.9991 15.1514 15.1514 15.3165 15.3165 16.5651 16.5651 16.9869 16.9869 17.6203 17.6203 17.7733 17.7733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5640 0.1833 ( 1434 PWs) bands (ev): -48.1926 -48.1926 -48.1600 -48.1600 -22.6430 -22.6430 -22.5859 -22.5859 -21.8827 -21.8827 -21.7892 -21.7892 -21.6976 -21.6976 -21.5919 -21.5919 5.8006 5.8006 9.6423 9.6423 11.7429 11.7429 12.4922 12.4922 12.5175 12.5175 13.6849 13.6849 14.9408 14.9408 15.0916 15.0916 16.7137 16.7137 17.2754 17.2754 17.6428 17.6428 17.9965 17.9965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5640 0.3665 ( 1420 PWs) bands (ev): -48.1828 -48.1828 -48.1577 -48.1577 -22.6447 -22.6447 -22.6004 -22.6004 -21.9031 -21.9031 -21.7870 -21.7870 -21.7315 -21.7315 -21.6207 -21.6207 6.2217 6.2217 9.9475 9.9475 10.9623 10.9623 12.3653 12.3653 12.8431 12.8431 13.2338 13.2338 14.4860 14.4860 14.7461 14.7461 17.1502 17.1502 17.7281 17.7281 17.8365 17.8365 18.0132 18.0132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5640 0.5498 ( 1420 PWs) bands (ev): -48.1710 -48.1710 -48.1575 -48.1575 -22.6468 -22.6468 -22.6223 -22.6223 -21.9031 -21.9031 -21.8274 -21.8274 -21.7254 -21.7254 -21.6585 -21.6585 6.9208 6.9208 9.0411 9.0411 11.3456 11.3456 12.3787 12.3787 12.3904 12.3904 13.1696 13.1696 14.4438 14.4438 14.5991 14.5991 17.6908 17.6908 17.8794 17.8794 17.9402 17.9402 18.3043 18.3043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5640-0.7331 ( 1428 PWs) bands (ev): -48.1617 -48.1617 -48.1617 -48.1617 -22.6407 -22.6407 -22.6407 -22.6407 -21.8747 -21.8747 -21.8747 -21.8747 -21.6961 -21.6961 -21.6961 -21.6961 7.8827 7.8827 7.8828 7.8828 11.9101 11.9101 11.9101 11.9101 12.7096 12.7096 12.7096 12.7096 14.6077 14.6077 14.6077 14.6077 17.8999 17.8999 17.8999 17.8999 18.2440 18.2440 18.2440 18.2440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3756 0.0000 ( 1439 PWs) bands (ev): -48.1998 -48.1998 -48.1610 -48.1610 -22.6401 -22.6401 -22.5649 -22.5649 -21.8620 -21.8620 -21.7899 -21.7899 -21.6753 -21.6753 -21.5878 -21.5878 5.4174 5.4174 9.7526 9.7526 11.2300 11.2300 12.6961 12.6961 13.1181 13.1181 13.9523 13.9523 15.2082 15.2082 15.3964 15.3964 16.5218 16.5218 16.9931 16.9931 17.5263 17.5263 17.8293 17.8293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3756 0.1833 ( 1428 PWs) bands (ev): -48.1958 -48.1958 -48.1600 -48.1600 -22.6404 -22.6404 -22.5713 -22.5713 -21.8774 -21.8774 -21.7829 -21.7829 -21.6928 -21.6928 -21.5959 -21.5959 5.5751 5.5751 9.9369 9.9369 11.3370 11.3370 12.1724 12.1724 13.1706 13.1706 13.7318 13.7318 14.9072 14.9072 15.2659 15.2659 16.6270 16.6270 17.0621 17.0621 17.7538 17.7538 18.0292 18.0292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3756 0.3665 ( 1427 PWs) bands (ev): -48.1856 -48.1856 -48.1581 -48.1581 -22.6426 -22.6426 -22.5902 -22.5902 -21.9023 -21.9023 -21.7805 -21.7805 -21.7257 -21.7257 -21.6168 -21.6168 6.0415 6.0415 10.1228 10.1228 11.0566 11.0566 11.8442 11.8442 13.1095 13.1095 13.4513 13.4513 14.5093 14.5093 14.8354 14.8354 16.9018 16.9018 17.3928 17.3928 17.9097 17.9097 18.2673 18.2673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3756 0.5498 ( 1424 PWs) bands (ev): -48.1733 -48.1733 -48.1584 -48.1584 -22.6455 -22.6455 -22.6160 -22.6160 -21.9122 -21.9122 -21.8097 -21.8097 -21.7294 -21.7294 -21.6416 -21.6416 6.8013 6.8013 9.0690 9.0690 11.3778 11.3778 11.9940 11.9940 12.8009 12.8009 13.3364 13.3364 14.4201 14.4201 14.6247 14.6247 17.2706 17.2706 17.8243 17.8243 17.8640 17.8640 18.4561 18.4561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3756-0.7331 ( 1426 PWs) bands (ev): -48.1633 -48.1633 -48.1633 -48.1633 -22.6432 -22.6432 -22.6325 -22.6325 -21.9097 -21.9097 -21.8308 -21.8308 -21.7233 -21.7233 -21.6545 -21.6545 7.8269 7.8269 7.8356 7.8356 11.8041 11.8041 11.8113 11.8113 12.9509 12.9509 12.9674 12.9674 14.5731 14.5731 14.5751 14.5751 17.6532 17.6532 17.6546 17.6546 18.2409 18.2409 18.2422 18.2422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1871 0.0000 ( 1435 PWs) bands (ev): -48.2073 -48.2073 -48.1613 -48.1613 -22.6269 -22.6269 -22.5333 -22.5333 -21.8439 -21.8439 -21.7716 -21.7716 -21.6693 -21.6693 -21.6028 -21.6028 4.9923 4.9923 9.4167 9.4167 11.5470 11.5470 12.8530 12.8530 13.4294 13.4294 14.0072 14.0072 14.9350 14.9350 15.9971 15.9971 16.7363 16.7363 16.9850 16.9850 17.4419 17.4419 17.8310 17.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1871 0.1833 ( 1440 PWs) bands (ev): -48.2030 -48.2030 -48.1605 -48.1605 -22.6288 -22.6288 -22.5434 -22.5434 -21.8609 -21.8609 -21.7702 -21.7702 -21.6805 -21.6805 -21.6049 -21.6049 5.1700 5.1700 9.6380 9.6380 11.6983 11.6983 12.0982 12.0982 13.4657 13.4657 14.0121 14.0121 14.8125 14.8125 15.7531 15.7531 16.6113 16.6113 16.8468 16.8468 17.7650 17.7650 17.8359 17.8359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1871 0.3665 ( 1427 PWs) bands (ev): -48.1920 -48.1920 -48.1594 -48.1594 -22.6349 -22.6349 -22.5712 -22.5712 -21.8919 -21.8919 -21.7798 -21.7798 -21.6989 -21.6989 -21.6101 -21.6101 5.6921 5.6921 10.1774 10.1774 10.6887 10.6887 12.0232 12.0232 13.3912 13.3912 13.9872 13.9872 14.4642 14.4642 15.2763 15.2763 16.3605 16.3605 17.2167 17.2167 17.7725 17.7725 18.0952 18.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1871 0.5498 ( 1429 PWs) bands (ev): -48.1785 -48.1785 -48.1608 -48.1608 -22.6415 -22.6415 -22.6058 -22.6058 -21.9117 -21.9117 -21.8041 -21.8041 -21.7044 -21.7044 -21.6162 -21.6162 6.5332 6.5332 9.0412 9.0412 11.0653 11.0653 12.1292 12.1292 13.2819 13.2819 13.7178 13.7178 14.4855 14.4855 14.9145 14.9145 16.4765 16.4765 17.4404 17.4404 17.8080 17.8080 18.2891 18.2891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1871-0.7331 ( 1434 PWs) bands (ev): -48.1672 -48.1672 -48.1672 -48.1672 -22.6407 -22.6407 -22.6258 -22.6258 -21.9165 -21.9165 -21.8175 -21.8175 -21.7040 -21.7040 -21.6191 -21.6191 7.6582 7.6582 7.6704 7.6704 11.7547 11.7547 11.7569 11.7569 13.4022 13.4022 13.4187 13.4187 14.6882 14.6882 14.6918 14.6918 16.9448 16.9448 16.9510 16.9510 18.1800 18.1800 18.1822 18.1822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0013 0.0000 ( 1419 PWs) bands (ev): -48.2141 -48.2141 -48.1622 -48.1622 -22.6087 -22.6087 -22.5091 -22.5091 -21.8218 -21.8218 -21.7473 -21.7473 -21.6813 -21.6813 -21.6070 -21.6070 4.6988 4.6988 8.6427 8.6427 12.6232 12.6232 13.1083 13.1083 13.2645 13.2645 13.9444 13.9444 14.8282 14.8282 16.5468 16.5468 16.7898 16.7898 17.2294 17.2294 17.5575 17.5575 17.7625 17.7625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0013 0.1833 ( 1430 PWs) bands (ev): -48.2096 -48.2096 -48.1616 -48.1616 -22.6133 -22.6133 -22.5226 -22.5226 -21.8376 -21.8376 -21.7606 -21.7606 -21.6743 -21.6743 -21.6079 -21.6079 4.8822 4.8822 8.8994 8.8994 12.1290 12.1290 12.7548 12.7548 13.3649 13.3649 14.0079 14.0079 15.1692 15.1692 16.2749 16.2749 16.5001 16.5001 17.0022 17.0022 17.1554 17.1554 17.8336 17.8336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0013 0.3665 ( 1442 PWs) bands (ev): -48.1980 -48.1980 -48.1612 -48.1612 -22.6256 -22.6256 -22.5585 -22.5585 -21.8689 -21.8689 -21.7898 -21.7898 -21.6652 -21.6652 -21.6068 -21.6068 5.4206 5.4206 9.5980 9.5980 10.5381 10.5381 12.9717 12.9717 13.4763 13.4763 14.2314 14.2314 14.8455 14.8455 15.7463 15.7463 16.2092 16.2092 16.9816 16.9816 17.2504 17.2504 17.5759 17.5759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0013 0.5498 ( 1443 PWs) bands (ev): -48.1835 -48.1835 -48.1635 -48.1635 -22.6376 -22.6376 -22.6015 -22.6015 -21.8902 -21.8902 -21.8206 -21.8206 -21.6581 -21.6581 -21.6044 -21.6044 6.2866 6.2866 8.8621 8.8621 10.7112 10.7112 12.6952 12.6952 13.6036 13.6036 14.2365 14.2365 14.8206 14.8206 15.3788 15.3788 15.8282 15.8282 16.8703 16.8703 17.3752 17.3752 17.7660 17.7660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0013-0.7331 ( 1440 PWs) bands (ev): -48.1710 -48.1710 -48.1710 -48.1710 -22.6370 -22.6370 -22.6268 -22.6268 -21.8955 -21.8955 -21.8345 -21.8345 -21.6549 -21.6549 -21.6036 -21.6036 7.4446 7.4446 7.4528 7.4528 11.8257 11.8257 11.8270 11.8270 13.8375 13.8375 13.8429 13.8429 15.2130 15.2130 15.2253 15.2253 16.0565 16.0565 16.0784 16.0784 17.8013 17.8013 17.8107 17.8107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5811 0.5811 0.2181 0.2181 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3177 0.0000 ( 1444 PWs) bands (ev): -48.2169 -48.2169 -48.1627 -48.1627 -22.6002 -22.6002 -22.5007 -22.5007 -21.8112 -21.8112 -21.7204 -21.7204 -21.7093 -21.7093 -21.6031 -21.6031 4.6038 4.6038 8.3302 8.3302 13.1702 13.1702 13.2585 13.2585 13.3812 13.3812 13.5265 13.5265 14.8603 14.8603 16.4513 16.4513 16.8550 16.8550 17.5838 17.5838 17.8324 17.8324 17.8444 17.8444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3177 0.1833 ( 1446 PWs) bands (ev): -48.2123 -48.2123 -48.1622 -48.1622 -22.6060 -22.6060 -22.5157 -22.5157 -21.8248 -21.8248 -21.7575 -21.7575 -21.6772 -21.6772 -21.6049 -21.6049 4.7869 4.7869 8.5952 8.5952 12.1693 12.1693 13.2745 13.2745 13.4992 13.4992 13.6327 13.6327 15.7097 15.7097 16.0264 16.0264 16.6555 16.6555 16.7837 16.7837 17.2238 17.2238 17.8664 17.8664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9272 0.9272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3177 0.3665 ( 1450 PWs) bands (ev): -48.2004 -48.2004 -48.1620 -48.1620 -22.6215 -22.6215 -22.5549 -22.5549 -21.8529 -21.8529 -21.7988 -21.7988 -21.6501 -21.6501 -21.6066 -21.6066 5.3246 5.3246 9.2995 9.2995 10.5502 10.5502 13.3734 13.3734 13.7922 13.7922 13.9395 13.9395 15.2514 15.2514 15.8692 15.8692 16.4243 16.4243 16.6989 16.6989 16.8511 16.8511 17.5665 17.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3177 0.5498 ( 1438 PWs) bands (ev): -48.1855 -48.1855 -48.1647 -48.1647 -22.6361 -22.6361 -22.6013 -22.6013 -21.8696 -21.8696 -21.8367 -21.8367 -21.6302 -21.6302 -21.6086 -21.6086 6.1897 6.1897 8.7428 8.7428 10.6154 10.6154 12.9263 12.9263 14.0561 14.0561 14.4677 14.4677 14.6072 14.6072 15.6938 15.6938 15.7354 15.7354 16.8005 16.8005 16.9440 16.9440 17.5436 17.5436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.3177-0.7331 ( 1432 PWs) bands (ev): -48.1725 -48.1725 -48.1725 -48.1725 -22.6322 -22.6322 -22.6322 -22.6322 -21.8630 -21.8630 -21.8630 -21.8630 -21.6161 -21.6161 -21.6161 -21.6161 7.3488 7.3488 7.3489 7.3489 11.8660 11.8660 11.8660 11.8660 14.2382 14.2382 14.2382 14.2382 15.0696 15.0696 15.0696 15.0696 16.2158 16.2158 16.2158 16.2158 17.1717 17.1717 17.1717 17.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.1884 0.1833 ( 1422 PWs) bands (ev): -48.2395 -48.2395 -48.1315 -48.1315 -22.6779 -22.6779 -22.4506 -22.4506 -21.8984 -21.8984 -21.7870 -21.7870 -21.6396 -21.6396 -21.5543 -21.5543 4.2357 4.2357 10.1217 10.1217 11.9893 11.9893 12.2862 12.2862 13.8082 13.8082 14.0743 14.0743 15.3272 15.3272 15.4368 15.4368 16.3736 16.3736 16.8215 16.8215 17.5414 17.5414 18.1303 18.1303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.1884 0.3665 ( 1431 PWs) bands (ev): -48.2209 -48.2209 -48.1382 -48.1382 -22.6633 -22.6633 -22.4912 -22.4912 -21.8788 -21.8788 -21.7930 -21.7930 -21.6808 -21.6808 -21.6037 -21.6037 4.8672 4.8672 10.1983 10.1983 11.0300 11.0300 12.4392 12.4392 13.6849 13.6849 14.2195 14.2195 14.5731 14.5731 14.7969 14.7969 16.9236 16.9236 17.3447 17.3447 17.7219 17.7219 17.9693 17.9693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.1884 0.5498 ( 1434 PWs) bands (ev): -48.1960 -48.1960 -48.1512 -48.1512 -22.6392 -22.6392 -22.5472 -22.5472 -21.8551 -21.8551 -21.7785 -21.7785 -21.7356 -21.7356 -21.6569 -21.6569 5.8625 5.8625 8.6958 8.6958 11.6483 11.6483 12.8472 12.8472 13.4863 13.4863 13.7887 13.7887 13.9215 13.9215 14.4590 14.4590 17.5400 17.5400 17.8695 17.8695 17.9864 17.9864 18.0506 18.0506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.3769 0.1833 ( 1419 PWs) bands (ev): -48.2243 -48.2243 -48.1391 -48.1391 -22.6696 -22.6696 -22.4984 -22.4984 -21.8903 -21.8903 -21.7866 -21.7866 -21.6760 -21.6760 -21.5631 -21.5631 4.8033 4.8033 10.2648 10.2648 11.2798 11.2798 12.3433 12.3433 13.5558 13.5558 13.9567 13.9567 15.1648 15.1648 15.5400 15.5400 16.2517 16.2517 16.8731 16.8731 17.3857 17.3857 18.6144 18.6144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.3769 0.3665 ( 1430 PWs) bands (ev): -48.2084 -48.2084 -48.1431 -48.1431 -22.6603 -22.6603 -22.5297 -22.5297 -21.8878 -21.8878 -21.7813 -21.7813 -21.7222 -21.7222 -21.6031 -21.6031 5.3638 5.3638 10.2628 10.2628 11.1353 11.1353 11.8855 11.8855 13.5407 13.5407 13.7570 13.7570 14.5018 14.5018 14.8800 14.8800 16.9012 16.9012 17.3719 17.3719 17.8079 17.8079 18.2904 18.2904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.3769 0.5498 ( 1435 PWs) bands (ev): -48.1874 -48.1874 -48.1520 -48.1520 -22.6446 -22.6446 -22.5743 -22.5743 -21.8770 -21.8770 -21.7815 -21.7815 -21.7550 -21.7550 -21.6514 -21.6514 6.2544 6.2544 8.8493 8.8493 11.7023 11.7023 12.4371 12.4371 13.0505 13.0505 13.5055 13.5055 14.1400 14.1400 14.4951 14.4951 17.4685 17.4685 17.9151 17.9151 18.0467 18.0467 18.1790 18.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5653 0.1833 ( 1434 PWs) bands (ev): -48.2047 -48.2047 -48.1510 -48.1510 -22.6558 -22.6558 -22.5547 -22.5547 -21.8854 -21.8854 -21.7845 -21.7845 -21.6984 -21.6984 -21.5806 -21.5806 5.4744 5.4744 9.8820 9.8820 11.4986 11.4986 12.3041 12.3041 12.9986 12.9986 13.8203 13.8203 14.9880 14.9880 15.2547 15.2547 16.7605 16.7605 16.8123 16.8123 17.5430 17.5430 18.2183 18.2183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5653 0.3665 ( 1428 PWs) bands (ev): -48.1924 -48.1924 -48.1513 -48.1513 -22.6531 -22.6531 -22.5753 -22.5753 -21.8991 -21.8991 -21.7760 -21.7760 -21.7410 -21.7410 -21.6130 -21.6130 5.9432 5.9432 10.1249 10.1249 10.9634 10.9634 12.1003 12.1003 13.1109 13.1109 13.4004 13.4004 14.4924 14.4924 14.8194 14.8194 17.1946 17.1946 17.2930 17.2930 17.9183 17.9183 18.1631 18.1631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5653 0.5498 ( 1424 PWs) bands (ev): -48.1770 -48.1770 -48.1547 -48.1547 -22.6481 -22.6481 -22.6058 -22.6058 -21.8961 -21.8961 -21.8139 -21.8139 -21.7360 -21.7360 -21.6546 -21.6546 6.7059 6.7059 8.9948 8.9948 11.4855 11.4855 12.3410 12.3410 12.5963 12.5963 13.2615 13.2615 14.3678 14.3678 14.5644 14.5644 17.5674 17.5674 17.8349 17.8349 17.9922 17.9922 18.3259 18.3259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.1410 0.1833 ( 1422 PWs) bands (ev): -48.2395 -48.2395 -48.1315 -48.1315 -22.6779 -22.6779 -22.4506 -22.4506 -21.8984 -21.8984 -21.7870 -21.7870 -21.6396 -21.6396 -21.5543 -21.5543 4.2357 4.2357 10.1217 10.1217 11.9893 11.9893 12.2862 12.2862 13.8082 13.8082 14.0743 14.0743 15.3272 15.3272 15.4368 15.4368 16.3736 16.3736 16.8215 16.8215 17.5414 17.5414 18.1303 18.1303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.1410 0.3665 ( 1431 PWs) bands (ev): -48.2209 -48.2209 -48.1382 -48.1382 -22.6633 -22.6633 -22.4912 -22.4912 -21.8788 -21.8788 -21.7930 -21.7930 -21.6808 -21.6808 -21.6037 -21.6037 4.8672 4.8672 10.1983 10.1983 11.0300 11.0300 12.4392 12.4392 13.6849 13.6849 14.2195 14.2195 14.5731 14.5731 14.7969 14.7969 16.9236 16.9236 17.3447 17.3447 17.7219 17.7219 17.9693 17.9693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.1410 0.5498 ( 1434 PWs) bands (ev): -48.1960 -48.1960 -48.1512 -48.1512 -22.6392 -22.6392 -22.5472 -22.5472 -21.8551 -21.8551 -21.7785 -21.7785 -21.7356 -21.7356 -21.6569 -21.6569 5.8625 5.8625 8.6958 8.6958 11.6483 11.6483 12.8472 12.8472 13.4863 13.4863 13.7887 13.7887 13.9215 13.9215 14.4590 14.4590 17.5400 17.5400 17.8695 17.8695 17.9864 17.9864 18.0506 18.0506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.3294 0.1833 ( 1419 PWs) bands (ev): -48.2275 -48.2275 -48.1358 -48.1358 -22.6757 -22.6757 -22.4913 -22.4913 -21.8948 -21.8948 -21.7925 -21.7925 -21.6719 -21.6719 -21.5567 -21.5567 4.7353 4.7353 10.6580 10.6580 10.8474 10.8474 12.3845 12.3845 13.5946 13.5946 14.1134 14.1134 15.2152 15.2152 15.3989 15.3989 16.3198 16.3198 16.7843 16.7843 17.3304 17.3304 18.7626 18.7626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.3294 0.3665 ( 1424 PWs) bands (ev): -48.2108 -48.2108 -48.1406 -48.1406 -22.6635 -22.6635 -22.5231 -22.5231 -21.8854 -21.8854 -21.7913 -21.7913 -21.7154 -21.7154 -21.6052 -21.6052 5.3029 5.3029 10.2721 10.2721 11.4411 11.4411 11.5525 11.5525 13.6866 13.6866 13.7371 13.7371 14.6320 14.6320 14.6795 14.6795 17.0799 17.0799 17.2972 17.2972 17.7063 17.7063 18.3980 18.3980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.3294 0.5498 ( 1429 PWs) bands (ev): -48.1887 -48.1887 -48.1507 -48.1507 -22.6441 -22.6441 -22.5687 -22.5687 -21.8675 -21.8675 -21.7752 -21.7752 -21.7657 -21.7657 -21.6625 -21.6625 6.2029 6.2029 8.8158 8.8158 11.9313 11.9313 12.2227 12.2227 13.2027 13.2027 13.4731 13.4731 14.1138 14.1138 14.3958 14.3958 17.7331 17.7331 17.8858 17.8858 17.9734 17.9734 18.2445 18.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.5179 0.1833 ( 1430 PWs) bands (ev): -48.2095 -48.2095 -48.1462 -48.1462 -22.6646 -22.6646 -22.5450 -22.5450 -21.8877 -21.8877 -21.7932 -21.7932 -21.6963 -21.6963 -21.5717 -21.5717 5.4042 5.4042 9.9648 9.9648 11.2942 11.2942 12.3870 12.3870 13.0177 13.0177 14.0500 14.0500 15.0979 15.0979 15.2612 15.2612 16.5956 16.5956 16.7000 16.7000 17.4119 17.4119 18.3750 18.3750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.5179 0.3665 ( 1421 PWs) bands (ev): -48.1961 -48.1961 -48.1476 -48.1476 -22.6584 -22.6584 -22.5670 -22.5670 -21.8958 -21.8958 -21.7823 -21.7823 -21.7410 -21.7410 -21.6126 -21.6126 5.8756 5.8756 10.2841 10.2841 10.7434 10.7434 12.0339 12.0339 13.3318 13.3318 13.4454 13.4454 14.5724 14.5724 14.7509 14.7509 17.2343 17.2343 17.3383 17.3383 17.7005 17.7005 18.2969 18.2969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.5179 0.5498 ( 1427 PWs) bands (ev): -48.1790 -48.1790 -48.1527 -48.1527 -22.6490 -22.6490 -22.5994 -22.5994 -21.8888 -21.8888 -21.8033 -21.8033 -21.7511 -21.7511 -21.6627 -21.6627 6.6419 6.6419 8.9595 8.9595 11.5801 11.5801 12.1198 12.1198 12.8978 12.8978 13.2482 13.2482 14.3814 14.3814 14.4795 14.4795 17.7975 17.7975 17.8405 17.8405 18.0262 18.0262 18.1895 18.1895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.7063 0.1833 ( 1427 PWs) bands (ev): -48.1926 -48.1926 -48.1600 -48.1600 -22.6438 -22.6438 -22.5851 -22.5851 -21.8799 -21.8799 -21.7948 -21.7948 -21.6947 -21.6947 -21.5920 -21.5920 5.7986 5.7986 9.7080 9.7080 11.5061 11.5061 12.4044 12.4044 12.6998 12.6998 13.8080 13.8080 15.0064 15.0064 15.1555 15.1555 16.5012 16.5012 17.1196 17.1196 17.6115 17.6115 18.0283 18.0283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.7063 0.3665 ( 1419 PWs) bands (ev): -48.1828 -48.1828 -48.1578 -48.1578 -22.6446 -22.6446 -22.6006 -22.6006 -21.9031 -21.9031 -21.7883 -21.7883 -21.7296 -21.7296 -21.6213 -21.6213 6.2199 6.2199 10.0697 10.0697 10.7835 10.7835 12.1973 12.1973 13.0751 13.0751 13.2719 13.2719 14.5279 14.5279 14.7329 14.7329 17.0413 17.0413 17.6902 17.6902 17.8000 17.8000 18.0137 18.0137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.7063 0.5498 ( 1422 PWs) bands (ev): -48.1710 -48.1710 -48.1575 -48.1575 -22.6470 -22.6470 -22.6221 -22.6221 -21.9085 -21.9085 -21.8153 -21.8153 -21.7352 -21.7352 -21.6555 -21.6555 6.9201 6.9201 9.0606 9.0606 11.2988 11.2988 12.0582 12.0582 12.7440 12.7440 13.2082 13.2082 14.4525 14.4525 14.5897 14.5897 17.6252 17.6252 17.8822 17.8822 17.9639 17.9639 18.2340 18.2340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.6127 0.1833 ( 1428 PWs) bands (ev): -48.1958 -48.1958 -48.1600 -48.1600 -22.6404 -22.6404 -22.5713 -22.5713 -21.8774 -21.8774 -21.7829 -21.7829 -21.6928 -21.6928 -21.5959 -21.5959 5.5751 5.5751 9.9369 9.9369 11.3370 11.3370 12.1724 12.1724 13.1706 13.1706 13.7318 13.7318 14.9072 14.9072 15.2659 15.2659 16.6270 16.6270 17.0621 17.0621 17.7538 17.7538 18.0292 18.0292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.6127 0.3665 ( 1427 PWs) bands (ev): -48.1856 -48.1856 -48.1581 -48.1581 -22.6426 -22.6426 -22.5902 -22.5902 -21.9023 -21.9023 -21.7805 -21.7805 -21.7257 -21.7257 -21.6168 -21.6168 6.0415 6.0415 10.1228 10.1228 11.0566 11.0566 11.8442 11.8442 13.1095 13.1095 13.4513 13.4513 14.5093 14.5093 14.8354 14.8354 16.9018 16.9018 17.3928 17.3928 17.9097 17.9097 18.2673 18.2673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.6127 0.5498 ( 1424 PWs) bands (ev): -48.1733 -48.1733 -48.1584 -48.1584 -22.6455 -22.6455 -22.6160 -22.6160 -21.9122 -21.9122 -21.8097 -21.8097 -21.7294 -21.7294 -21.6416 -21.6416 6.8013 6.8013 9.0690 9.0690 11.3778 11.3778 11.9940 11.9940 12.8009 12.8009 13.3364 13.3364 14.4201 14.4201 14.6247 14.6247 17.2706 17.2706 17.8243 17.8243 17.8640 17.8640 18.4561 18.4561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.4243 0.1833 ( 1429 PWs) bands (ev): -48.2154 -48.2154 -48.1481 -48.1481 -22.6525 -22.6525 -22.5177 -22.5177 -21.8775 -21.8775 -21.7746 -21.7746 -21.6831 -21.6831 -21.5809 -21.5809 4.9777 4.9777 9.8888 9.8888 11.6727 11.6727 12.2133 12.2133 13.4272 13.4272 13.8440 13.8440 15.1305 15.1305 15.5703 15.5703 16.3777 16.3777 16.9164 16.9164 17.6117 17.6117 18.2619 18.2619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.4243 0.3665 ( 1429 PWs) bands (ev): -48.2015 -48.2015 -48.1499 -48.1499 -22.6506 -22.6506 -22.5476 -22.5476 -21.8909 -21.8909 -21.7707 -21.7707 -21.7231 -21.7231 -21.6027 -21.6027 5.5200 5.5200 10.2374 10.2374 10.8463 10.8463 12.1317 12.1317 13.3254 13.3254 13.8330 13.8330 14.4629 14.4629 15.0863 15.0863 16.6775 16.6775 17.2835 17.2835 17.9585 17.9585 18.1917 18.1917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.4243 0.5498 ( 1432 PWs) bands (ev): -48.1837 -48.1837 -48.1557 -48.1557 -22.6445 -22.6445 -22.5886 -22.5886 -21.8958 -21.8958 -21.7950 -21.7950 -21.7286 -21.7286 -21.6311 -21.6311 6.3869 6.3869 8.9384 8.9384 11.3597 11.3597 12.4590 12.4590 13.0119 13.0119 13.5900 13.5900 14.2581 14.2581 14.7039 14.7039 17.0174 17.0174 17.7791 17.7791 17.8405 17.8405 18.3568 18.3568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.2359 0.1833 ( 1425 PWs) bands (ev): -48.2328 -48.2328 -48.1383 -48.1383 -22.6638 -22.6638 -22.4670 -22.4670 -21.8829 -21.8829 -21.7790 -21.7790 -21.6506 -21.6506 -21.5669 -21.5669 4.4006 4.4006 9.7543 9.7543 12.0188 12.0188 12.5316 12.5316 13.6307 13.6307 13.9383 13.9383 15.5566 15.5566 15.6205 15.6205 16.0717 16.0717 17.1080 17.1080 17.4667 17.4667 17.9478 17.9478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3123 0.3123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.2359 0.3665 ( 1426 PWs) bands (ev): -48.2157 -48.2157 -48.1434 -48.1434 -22.6564 -22.6564 -22.5069 -22.5069 -21.8777 -21.8777 -21.7806 -21.7806 -21.6949 -21.6949 -21.5955 -21.5955 5.0102 5.0102 10.2301 10.2301 10.6129 10.6129 12.7393 12.7393 13.5950 13.5950 14.0592 14.0592 14.6675 14.6675 15.1578 15.1578 16.5581 16.5581 17.4976 17.4976 17.6271 17.6271 17.9798 17.9798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.2359 0.5498 ( 1439 PWs) bands (ev): -48.1932 -48.1932 -48.1540 -48.1540 -22.6411 -22.6411 -22.5609 -22.5609 -21.8696 -21.8696 -21.7882 -21.7882 -21.7200 -21.7200 -21.6327 -21.6327 5.9739 5.9739 8.7495 8.7495 11.3394 11.3394 13.0092 13.0092 13.3170 13.3170 13.8860 13.8860 14.0776 14.0776 14.7063 14.7063 17.0684 17.0684 17.8261 17.8261 17.8504 17.8504 18.0102 18.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.0474 0.1833 ( 1423 PWs) bands (ev): -48.2416 -48.2416 -48.1326 -48.1326 -22.6733 -22.6733 -22.4411 -22.4411 -21.8937 -21.8937 -21.7808 -21.7808 -21.6293 -21.6293 -21.5591 -21.5591 4.1137 4.1137 9.8108 9.8108 12.0738 12.0738 13.1695 13.1695 13.2402 13.2402 14.1233 14.1233 15.1408 15.1408 15.7943 15.7943 16.7423 16.7423 16.7818 16.7818 17.5400 17.5400 17.6120 17.6120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.0474 0.3665 ( 1433 PWs) bands (ev): -48.2229 -48.2229 -48.1394 -48.1394 -22.6607 -22.6607 -22.4852 -22.4852 -21.8751 -21.8751 -21.7874 -21.7874 -21.6728 -21.6728 -21.5994 -21.5994 4.7578 4.7578 10.1880 10.1880 10.6738 10.6738 13.1069 13.1069 13.5615 13.5615 14.1683 14.1683 14.8729 14.8729 14.9285 14.9285 16.9104 16.9104 17.1216 17.1216 17.6638 17.6638 17.8264 17.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.0474 0.5498 ( 1428 PWs) bands (ev): -48.1978 -48.1978 -48.1525 -48.1525 -22.6385 -22.6385 -22.5448 -22.5448 -21.8534 -21.8534 -21.7859 -21.7859 -21.7151 -21.7151 -21.6452 -21.6452 5.7726 5.7726 8.6573 8.6573 11.4211 11.4211 13.1508 13.1508 13.5100 13.5100 13.9819 13.9819 14.0149 14.0149 14.6107 14.6107 17.2604 17.2604 17.7671 17.7671 17.8817 17.8817 17.9667 17.9667 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 0.0000 0.0000 k =-0.2500-0.2820 0.1833 ( 1419 PWs) bands (ev): -48.2243 -48.2243 -48.1391 -48.1391 -22.6696 -22.6696 -22.4984 -22.4984 -21.8903 -21.8903 -21.7866 -21.7866 -21.6760 -21.6760 -21.5631 -21.5631 4.8033 4.8033 10.2648 10.2648 11.2798 11.2798 12.3433 12.3433 13.5558 13.5558 13.9567 13.9567 15.1648 15.1648 15.5400 15.5400 16.2517 16.2517 16.8731 16.8731 17.3857 17.3857 18.6144 18.6144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.2820 0.3665 ( 1430 PWs) bands (ev): -48.2084 -48.2084 -48.1431 -48.1431 -22.6603 -22.6603 -22.5297 -22.5297 -21.8878 -21.8878 -21.7813 -21.7813 -21.7222 -21.7222 -21.6031 -21.6031 5.3638 5.3638 10.2628 10.2628 11.1353 11.1353 11.8855 11.8855 13.5407 13.5407 13.7570 13.7570 14.5018 14.5018 14.8800 14.8800 16.9012 16.9012 17.3719 17.3719 17.8079 17.8079 18.2904 18.2904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.2820 0.5498 ( 1435 PWs) bands (ev): -48.1874 -48.1874 -48.1520 -48.1520 -22.6446 -22.6446 -22.5743 -22.5743 -21.8770 -21.8770 -21.7815 -21.7815 -21.7550 -21.7550 -21.6514 -21.6514 6.2544 6.2544 8.8493 8.8493 11.7023 11.7023 12.4371 12.4371 13.0505 13.0505 13.5055 13.5055 14.1400 14.1400 14.4951 14.4951 17.4685 17.4685 17.9151 17.9151 18.0467 18.0467 18.1790 18.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.4704 0.1833 ( 1430 PWs) bands (ev): -48.2095 -48.2095 -48.1462 -48.1462 -22.6646 -22.6646 -22.5450 -22.5450 -21.8877 -21.8877 -21.7932 -21.7932 -21.6963 -21.6963 -21.5717 -21.5717 5.4042 5.4042 9.9648 9.9648 11.2942 11.2942 12.3870 12.3870 13.0177 13.0177 14.0500 14.0500 15.0979 15.0979 15.2612 15.2612 16.5956 16.5956 16.7000 16.7000 17.4119 17.4119 18.3750 18.3750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.4704 0.3665 ( 1421 PWs) bands (ev): -48.1961 -48.1961 -48.1476 -48.1476 -22.6584 -22.6584 -22.5670 -22.5670 -21.8958 -21.8958 -21.7823 -21.7823 -21.7410 -21.7410 -21.6126 -21.6126 5.8756 5.8756 10.2841 10.2841 10.7434 10.7434 12.0339 12.0339 13.3318 13.3318 13.4454 13.4454 14.5724 14.5724 14.7509 14.7509 17.2343 17.2343 17.3383 17.3383 17.7005 17.7005 18.2969 18.2969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.4704 0.5498 ( 1427 PWs) bands (ev): -48.1790 -48.1790 -48.1527 -48.1527 -22.6490 -22.6490 -22.5994 -22.5994 -21.8888 -21.8888 -21.8033 -21.8033 -21.7511 -21.7511 -21.6627 -21.6627 6.6419 6.6419 8.9595 8.9595 11.5801 11.5801 12.1198 12.1198 12.8978 12.8978 13.2482 13.2482 14.3814 14.3814 14.4795 14.4795 17.7975 17.7975 17.8405 17.8405 18.0262 18.0262 18.1895 18.1895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.6589 0.1833 ( 1425 PWs) bands (ev): -48.1926 -48.1926 -48.1599 -48.1599 -22.6445 -22.6445 -22.5844 -22.5844 -21.8768 -21.8768 -21.8005 -21.8005 -21.6921 -21.6921 -21.5922 -21.5922 5.7967 5.7967 9.7838 9.7838 11.3012 11.3012 12.3799 12.3799 12.7776 12.7776 13.9302 13.9302 15.0574 15.0574 15.2772 15.2772 16.2551 16.2551 17.0012 17.0012 17.5884 17.5884 18.0582 18.0582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.6589 0.3665 ( 1411 PWs) bands (ev): -48.1828 -48.1828 -48.1577 -48.1577 -22.6445 -22.6445 -22.6007 -22.6007 -21.9030 -21.9030 -21.7896 -21.7896 -21.7277 -21.7277 -21.6220 -21.6220 6.2182 6.2182 10.3532 10.3532 10.4438 10.4438 12.1041 12.1041 13.1895 13.1895 13.3532 13.3532 14.5861 14.5861 14.7059 14.7059 16.9333 16.9333 17.6889 17.6889 17.7176 17.7176 18.0411 18.0411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.6589 0.5498 ( 1425 PWs) bands (ev): -48.1710 -48.1710 -48.1575 -48.1575 -22.6472 -22.6472 -22.6218 -22.6218 -21.9130 -21.9130 -21.8014 -21.8014 -21.7471 -21.7471 -21.6530 -21.6530 6.9194 6.9194 9.0808 9.0808 11.2500 11.2500 11.9359 11.9359 12.9024 12.9024 13.2461 13.2461 14.4638 14.4638 14.5776 14.5776 17.5656 17.5656 17.8862 17.8862 17.9802 17.9802 18.1699 18.1699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.8473 0.1833 ( 1431 PWs) bands (ev): -48.1842 -48.1842 -48.1716 -48.1716 -22.6232 -22.6232 -22.5893 -22.5893 -21.8673 -21.8673 -21.7910 -21.7910 -21.6804 -21.6804 -21.6105 -21.6105 5.6470 5.6470 10.2371 10.2371 10.7688 10.7688 12.1164 12.1164 13.4615 13.4615 13.7523 13.7523 14.7893 14.7893 15.5413 15.5413 16.1866 16.1866 17.2891 17.2891 17.6214 17.6214 17.8791 17.8791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.2500-0.8473 0.3665 ( 1427 PWs) bands (ev): -48.1767 -48.1767 -48.1670 -48.1670 -22.6277 -22.6277 -22.6081 -22.6081 -21.9040 -21.9040 -21.7871 -21.7871 -21.7089 -21.7089 -21.6228 -21.6228 6.1126 6.1126 10.2857 10.2857 10.9771 10.9771 11.4574 11.4574 13.3431 13.3431 13.5002 13.5002 14.5599 14.5599 14.8752 14.8752 16.5336 16.5336 17.6017 17.6017 17.8318 17.8318 18.0697 18.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.8473 0.5498 ( 1429 PWs) bands (ev): -48.1684 -48.1684 -48.1632 -48.1632 -22.6410 -22.6410 -22.6257 -22.6257 -21.9247 -21.9247 -21.8009 -21.8009 -21.7298 -21.7298 -21.6324 -21.6324 6.8725 6.8725 9.1450 9.1450 11.3562 11.3562 11.5709 11.5709 13.0608 13.0608 13.4319 13.4319 14.5207 14.5207 14.6184 14.6184 17.0029 17.0029 17.7308 17.7308 17.9699 17.9699 18.2700 18.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.4717 0.1833 ( 1440 PWs) bands (ev): -48.2030 -48.2030 -48.1605 -48.1605 -22.6288 -22.6288 -22.5434 -22.5434 -21.8609 -21.8609 -21.7702 -21.7702 -21.6805 -21.6805 -21.6049 -21.6049 5.1700 5.1700 9.6380 9.6380 11.6983 11.6983 12.0982 12.0982 13.4657 13.4657 14.0121 14.0121 14.8125 14.8125 15.7531 15.7531 16.6113 16.6113 16.8468 16.8468 17.7650 17.7650 17.8359 17.8359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.4717 0.3665 ( 1427 PWs) bands (ev): -48.1920 -48.1920 -48.1594 -48.1594 -22.6349 -22.6349 -22.5712 -22.5712 -21.8919 -21.8919 -21.7798 -21.7798 -21.6989 -21.6989 -21.6101 -21.6101 5.6921 5.6921 10.1774 10.1774 10.6887 10.6887 12.0232 12.0232 13.3912 13.3912 13.9872 13.9872 14.4642 14.4642 15.2763 15.2763 16.3605 16.3605 17.2167 17.2167 17.7725 17.7725 18.0952 18.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.4717 0.5498 ( 1429 PWs) bands (ev): -48.1785 -48.1785 -48.1608 -48.1608 -22.6415 -22.6415 -22.6058 -22.6058 -21.9117 -21.9117 -21.8041 -21.8041 -21.7044 -21.7044 -21.6162 -21.6162 6.5332 6.5332 9.0412 9.0412 11.0653 11.0653 12.1292 12.1292 13.2819 13.2819 13.7178 13.7178 14.4855 14.4855 14.9145 14.9145 16.4765 16.4765 17.4404 17.4404 17.8080 17.8080 18.2891 18.2891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.2833 0.1833 ( 1433 PWs) bands (ev): -48.2211 -48.2211 -48.1501 -48.1501 -22.6390 -22.6390 -22.4949 -22.4949 -21.8583 -21.8583 -21.7675 -21.7675 -21.6658 -21.6658 -21.5883 -21.5883 4.6647 4.6647 9.2588 9.2588 12.0813 12.0813 12.7401 12.7401 13.4172 13.4172 13.9087 13.9087 15.4882 15.4882 15.8800 15.8800 16.1904 16.1904 17.1833 17.1833 17.3579 17.3579 17.8604 17.8604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.2500 0.2833 0.3665 ( 1436 PWs) bands (ev): -48.2068 -48.2068 -48.1524 -48.1524 -22.6425 -22.6425 -22.5331 -22.5331 -21.8736 -21.8736 -21.7798 -21.7798 -21.6888 -21.6888 -21.5959 -21.5959 5.2369 5.2369 9.9470 9.9470 10.4647 10.4647 12.9765 12.9765 13.4808 13.4808 14.0601 14.0601 14.8147 14.8147 15.5283 15.5283 16.2473 16.2473 17.2107 17.2107 17.5847 17.5847 17.8146 17.8146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.2833 0.5498 ( 1435 PWs) bands (ev): -48.1883 -48.1883 -48.1588 -48.1588 -22.6414 -22.6414 -22.5825 -22.5825 -21.8828 -21.8828 -21.8087 -21.8087 -21.6847 -21.6847 -21.6122 -21.6122 6.1481 6.1481 8.8210 8.8210 10.9559 10.9559 12.8897 12.8897 13.4244 13.4244 14.0825 14.0825 14.3736 14.3736 15.0649 15.0649 16.4423 16.4423 17.3213 17.3213 17.6206 17.6206 17.9984 17.9984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.0949 0.1833 ( 1431 PWs) bands (ev): -48.2319 -48.2319 -48.1425 -48.1425 -22.6520 -22.6520 -22.4656 -22.4656 -21.8686 -21.8686 -21.7720 -21.7720 -21.6472 -21.6472 -21.5756 -21.5756 4.3591 4.3591 9.3326 9.3326 12.0415 12.0415 13.2942 13.2942 13.3631 13.3631 13.8824 13.8824 15.4212 15.4212 16.0616 16.0616 16.4196 16.4196 16.7098 16.7098 17.4563 17.4563 17.8231 17.8231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4897 0.4897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.0949 0.3665 ( 1439 PWs) bands (ev): -48.2154 -48.2154 -48.1469 -48.1469 -22.6500 -22.6500 -22.5087 -22.5087 -21.8684 -21.8684 -21.7806 -21.7806 -21.6837 -21.6837 -21.5910 -21.5910 4.9674 4.9674 10.0221 10.0221 10.3885 10.3885 13.3296 13.3296 13.5847 13.5847 14.0048 14.0048 15.0978 15.0978 15.3824 15.3824 16.3347 16.3347 17.1048 17.1048 17.5683 17.5683 17.9027 17.9027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.0949 0.5498 ( 1441 PWs) bands (ev): -48.1937 -48.1937 -48.1566 -48.1566 -22.6408 -22.6408 -22.5651 -22.5651 -21.8642 -21.8642 -21.8062 -21.8062 -21.6872 -21.6872 -21.6191 -21.6191 5.9299 5.9299 8.7087 8.7087 11.0530 11.0530 13.2655 13.2655 13.4207 13.4207 14.1870 14.1870 14.2511 14.2511 14.9625 14.9625 16.6004 16.6004 17.6217 17.6217 17.6441 17.6441 17.8919 17.8919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.0936 0.1833 ( 1425 PWs) bands (ev): -48.2328 -48.2328 -48.1383 -48.1383 -22.6638 -22.6638 -22.4670 -22.4670 -21.8829 -21.8829 -21.7790 -21.7790 -21.6506 -21.6506 -21.5669 -21.5669 4.4006 4.4006 9.7543 9.7543 12.0188 12.0188 12.5316 12.5316 13.6307 13.6307 13.9383 13.9383 15.5566 15.5566 15.6205 15.6205 16.0717 16.0717 17.1080 17.1080 17.4667 17.4667 17.9478 17.9478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3123 0.3123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.0936 0.3665 ( 1426 PWs) bands (ev): -48.2157 -48.2157 -48.1434 -48.1434 -22.6564 -22.6564 -22.5069 -22.5069 -21.8777 -21.8777 -21.7806 -21.7806 -21.6949 -21.6949 -21.5955 -21.5955 5.0102 5.0102 10.2301 10.2301 10.6129 10.6129 12.7393 12.7393 13.5950 13.5950 14.0592 14.0592 14.6675 14.6675 15.1578 15.1578 16.5581 16.5581 17.4976 17.4976 17.6271 17.6271 17.9798 17.9798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.0936 0.5498 ( 1439 PWs) bands (ev): -48.1932 -48.1932 -48.1540 -48.1540 -22.6411 -22.6411 -22.5609 -22.5609 -21.8696 -21.8696 -21.7882 -21.7882 -21.7200 -21.7200 -21.6327 -21.6327 5.9739 5.9739 8.7495 8.7495 11.3394 11.3394 13.0092 13.0092 13.3170 13.3170 13.8860 13.8860 14.0776 14.0776 14.7063 14.7063 17.0684 17.0684 17.8261 17.8261 17.8504 17.8504 18.0102 18.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.4230 0.1833 ( 1434 PWs) bands (ev): -48.2047 -48.2047 -48.1510 -48.1510 -22.6558 -22.6558 -22.5547 -22.5547 -21.8854 -21.8854 -21.7845 -21.7845 -21.6984 -21.6984 -21.5806 -21.5806 5.4744 5.4744 9.8820 9.8820 11.4986 11.4986 12.3041 12.3041 12.9986 12.9986 13.8203 13.8203 14.9880 14.9880 15.2547 15.2547 16.7605 16.7605 16.8123 16.8123 17.5430 17.5430 18.2183 18.2183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.4230 0.3665 ( 1428 PWs) bands (ev): -48.1924 -48.1924 -48.1513 -48.1513 -22.6531 -22.6531 -22.5753 -22.5753 -21.8991 -21.8991 -21.7760 -21.7760 -21.7410 -21.7410 -21.6130 -21.6130 5.9432 5.9432 10.1249 10.1249 10.9634 10.9634 12.1003 12.1003 13.1109 13.1109 13.4004 13.4004 14.4924 14.4924 14.8194 14.8194 17.1946 17.1946 17.2930 17.2930 17.9183 17.9183 18.1631 18.1631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.4230 0.5498 ( 1424 PWs) bands (ev): -48.1770 -48.1770 -48.1547 -48.1547 -22.6481 -22.6481 -22.6058 -22.6058 -21.8961 -21.8961 -21.8139 -21.8139 -21.7360 -21.7360 -21.6546 -21.6546 6.7059 6.7059 8.9948 8.9948 11.4855 11.4855 12.3410 12.3410 12.5963 12.5963 13.2615 13.2615 14.3678 14.3678 14.5644 14.5644 17.5674 17.5674 17.8349 17.8349 17.9922 17.9922 18.3259 18.3259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.6114 0.1833 ( 1427 PWs) bands (ev): -48.1926 -48.1926 -48.1600 -48.1600 -22.6438 -22.6438 -22.5851 -22.5851 -21.8799 -21.8799 -21.7948 -21.7948 -21.6947 -21.6947 -21.5920 -21.5920 5.7986 5.7986 9.7080 9.7080 11.5061 11.5061 12.4044 12.4044 12.6998 12.6998 13.8080 13.8080 15.0064 15.0064 15.1555 15.1555 16.5012 16.5012 17.1196 17.1196 17.6115 17.6115 18.0283 18.0283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.6114 0.3665 ( 1419 PWs) bands (ev): -48.1828 -48.1828 -48.1578 -48.1578 -22.6446 -22.6446 -22.6006 -22.6006 -21.9031 -21.9031 -21.7883 -21.7883 -21.7296 -21.7296 -21.6213 -21.6213 6.2199 6.2199 10.0697 10.0697 10.7835 10.7835 12.1973 12.1973 13.0751 13.0751 13.2719 13.2719 14.5279 14.5279 14.7329 14.7329 17.0413 17.0413 17.6902 17.6902 17.8000 17.8000 18.0137 18.0137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.6114 0.5498 ( 1422 PWs) bands (ev): -48.1710 -48.1710 -48.1575 -48.1575 -22.6470 -22.6470 -22.6221 -22.6221 -21.9085 -21.9085 -21.8153 -21.8153 -21.7352 -21.7352 -21.6555 -21.6555 6.9201 6.9201 9.0606 9.0606 11.2988 11.2988 12.0583 12.0583 12.7440 12.7440 13.2082 13.2082 14.4525 14.4525 14.5897 14.5897 17.6252 17.6252 17.8822 17.8822 17.9639 17.9639 18.2340 18.2340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.7999 0.1833 ( 1431 PWs) bands (ev): -48.1842 -48.1842 -48.1716 -48.1716 -22.6232 -22.6232 -22.5893 -22.5893 -21.8673 -21.8673 -21.7910 -21.7910 -21.6804 -21.6804 -21.6105 -21.6105 5.6470 5.6470 10.2371 10.2371 10.7688 10.7688 12.1164 12.1164 13.4615 13.4615 13.7523 13.7523 14.7893 14.7893 15.5413 15.5413 16.1866 16.1866 17.2891 17.2891 17.6214 17.6214 17.8791 17.8791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.3750-0.7999 0.3665 ( 1427 PWs) bands (ev): -48.1767 -48.1767 -48.1670 -48.1670 -22.6277 -22.6277 -22.6081 -22.6081 -21.9040 -21.9040 -21.7871 -21.7871 -21.7089 -21.7089 -21.6228 -21.6228 6.1126 6.1126 10.2857 10.2857 10.9771 10.9771 11.4574 11.4574 13.3431 13.3431 13.5002 13.5002 14.5599 14.5599 14.8752 14.8752 16.5336 16.5336 17.6017 17.6017 17.8318 17.8318 18.0697 18.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.7999 0.5498 ( 1429 PWs) bands (ev): -48.1684 -48.1684 -48.1632 -48.1632 -22.6410 -22.6410 -22.6257 -22.6257 -21.9247 -21.9247 -21.8009 -21.8009 -21.7298 -21.7298 -21.6324 -21.6324 6.8725 6.8725 9.1450 9.1450 11.3562 11.3562 11.5709 11.5709 13.0608 13.0608 13.4319 13.4319 14.5207 14.5207 14.6184 14.6184 17.0029 17.0029 17.7308 17.7308 17.9699 17.9699 18.2700 18.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.9883 0.1833 ( 1439 PWs) bands (ev): -48.1948 -48.1948 -48.1688 -48.1688 -22.6132 -22.6132 -22.5598 -22.5598 -21.8521 -21.8521 -21.7725 -21.7725 -21.6725 -21.6725 -21.6196 -21.6196 5.2563 5.2563 9.5471 9.5471 11.6035 11.6035 12.0774 12.0774 13.5589 13.5589 14.3418 14.3418 14.3940 14.3940 16.1472 16.1472 16.2168 16.2168 17.2617 17.2617 17.2907 17.2907 17.8407 17.8407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.9883 0.3665 ( 1429 PWs) bands (ev): -48.1857 -48.1857 -48.1658 -48.1658 -22.6229 -22.6229 -22.5865 -22.5865 -21.8919 -21.8919 -21.7854 -21.7854 -21.6832 -21.6832 -21.6174 -21.6174 5.7691 5.7691 10.1290 10.1290 10.6626 10.6626 11.9019 11.9019 13.4785 13.4785 14.1120 14.1120 14.4189 14.4189 15.5082 15.5082 15.9980 15.9980 17.4475 17.4475 17.5082 17.5082 17.8964 17.8964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.9883 0.5498 ( 1426 PWs) bands (ev): -48.1750 -48.1750 -48.1643 -48.1643 -22.6376 -22.6376 -22.6154 -22.6154 -21.9178 -21.9178 -21.8070 -21.8070 -21.6946 -21.6946 -21.6112 -21.6112 6.5988 6.5988 9.0884 9.0884 10.9482 10.9482 11.9736 11.9736 13.4013 13.4013 13.7834 13.7834 14.6440 14.6440 15.0316 15.0316 16.1604 16.1604 17.2918 17.2918 17.9424 17.9424 17.9635 17.9635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.3307 0.1833 ( 1430 PWs) bands (ev): -48.2096 -48.2096 -48.1616 -48.1616 -22.6133 -22.6133 -22.5226 -22.5226 -21.8376 -21.8376 -21.7606 -21.7606 -21.6743 -21.6743 -21.6079 -21.6079 4.8822 4.8822 8.8994 8.8994 12.1290 12.1290 12.7548 12.7548 13.3649 13.3649 14.0079 14.0079 15.1692 15.1692 16.2749 16.2749 16.5001 16.5001 17.0022 17.0022 17.1554 17.1554 17.8336 17.8336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.3307 0.3665 ( 1442 PWs) bands (ev): -48.1980 -48.1980 -48.1612 -48.1612 -22.6256 -22.6256 -22.5585 -22.5585 -21.8689 -21.8689 -21.7898 -21.7898 -21.6652 -21.6652 -21.6068 -21.6068 5.4206 5.4206 9.5980 9.5980 10.5381 10.5381 12.9717 12.9717 13.4763 13.4763 14.2314 14.2314 14.8455 14.8455 15.7463 15.7463 16.2092 16.2092 16.9816 16.9816 17.2504 17.2504 17.5759 17.5759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.3307 0.5498 ( 1443 PWs) bands (ev): -48.1835 -48.1835 -48.1635 -48.1635 -22.6376 -22.6376 -22.6015 -22.6015 -21.8902 -21.8902 -21.8206 -21.8206 -21.6581 -21.6581 -21.6044 -21.6044 6.2866 6.2866 8.8621 8.8621 10.7112 10.7112 12.6952 12.6952 13.6036 13.6036 14.2365 14.2365 14.8206 14.8206 15.3788 15.3788 15.8282 15.8282 16.8703 16.8703 17.3752 17.3752 17.7660 17.7660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.1423 0.1833 ( 1440 PWs) bands (ev): -48.2193 -48.2193 -48.1552 -48.1552 -22.6234 -22.6234 -22.4972 -22.4972 -21.8392 -21.8392 -21.7621 -21.7621 -21.6674 -21.6674 -21.5954 -21.5954 4.6483 4.6483 8.8214 8.8214 12.1181 12.1181 13.3233 13.3233 13.4348 13.4348 13.6923 13.6923 15.6730 15.6730 16.1299 16.1299 16.4468 16.4468 16.6639 16.6639 17.3525 17.3525 17.9017 17.9017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.1423 0.3665 ( 1440 PWs) bands (ev): -48.2058 -48.2058 -48.1566 -48.1566 -22.6331 -22.6331 -22.5382 -22.5382 -21.8587 -21.8587 -21.7903 -21.7903 -21.6671 -21.6671 -21.5968 -21.5968 5.2104 5.2104 9.5181 9.5181 10.4922 10.4922 13.4476 13.4476 13.6254 13.6254 13.9596 13.9596 15.2941 15.2941 15.8967 15.8967 15.9424 15.9424 16.9311 16.9311 17.1743 17.1743 17.7174 17.7174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.1423 0.5498 ( 1441 PWs) bands (ev): -48.1884 -48.1884 -48.1618 -48.1618 -22.6394 -22.6394 -22.5889 -22.5889 -21.8690 -21.8690 -21.8278 -21.8278 -21.6504 -21.6504 -21.6071 -21.6071 6.1079 6.1079 8.7403 8.7403 10.7331 10.7331 13.0276 13.0276 13.8044 13.8044 14.3839 14.3839 14.5213 14.5213 15.4131 15.4131 15.9844 15.9844 17.1419 17.1419 17.1830 17.1830 17.6683 17.6683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.0461 0.1833 ( 1433 PWs) bands (ev): -48.2211 -48.2211 -48.1501 -48.1501 -22.6390 -22.6390 -22.4949 -22.4949 -21.8583 -21.8583 -21.7675 -21.7675 -21.6658 -21.6658 -21.5883 -21.5883 4.6647 4.6647 9.2588 9.2588 12.0813 12.0813 12.7401 12.7401 13.4172 13.4172 13.9087 13.9087 15.4882 15.4882 15.8800 15.8800 16.1904 16.1904 17.1833 17.1833 17.3579 17.3579 17.8604 17.8604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.3750-0.0461 0.3665 ( 1436 PWs) bands (ev): -48.2068 -48.2068 -48.1524 -48.1524 -22.6425 -22.6425 -22.5331 -22.5331 -21.8736 -21.8736 -21.7798 -21.7798 -21.6888 -21.6888 -21.5959 -21.5959 5.2369 5.2369 9.9470 9.9470 10.4647 10.4647 12.9765 12.9765 13.4808 13.4808 14.0601 14.0601 14.8147 14.8147 15.5283 15.5283 16.2473 16.2473 17.2107 17.2107 17.5847 17.5847 17.8146 17.8146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.0461 0.5498 ( 1435 PWs) bands (ev): -48.1883 -48.1883 -48.1588 -48.1588 -22.6414 -22.6414 -22.5825 -22.5825 -21.8828 -21.8828 -21.8087 -21.8087 -21.6847 -21.6847 -21.6122 -21.6122 6.1481 6.1481 8.8210 8.8210 10.9559 10.9559 12.8897 12.8897 13.4244 13.4244 14.0825 14.0825 14.3736 14.3736 15.0649 15.0649 16.4423 16.4423 17.3213 17.3213 17.6206 17.6206 17.9983 17.9983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.2346 0.1833 ( 1429 PWs) bands (ev): -48.2154 -48.2154 -48.1481 -48.1481 -22.6525 -22.6525 -22.5177 -22.5177 -21.8775 -21.8775 -21.7746 -21.7746 -21.6831 -21.6831 -21.5809 -21.5809 4.9777 4.9777 9.8888 9.8888 11.6727 11.6727 12.2133 12.2133 13.4272 13.4272 13.8440 13.8440 15.1305 15.1305 15.5703 15.5703 16.3777 16.3777 16.9164 16.9164 17.6117 17.6117 18.2618 18.2619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.2346 0.3665 ( 1429 PWs) bands (ev): -48.2015 -48.2015 -48.1499 -48.1499 -22.6506 -22.6506 -22.5476 -22.5476 -21.8909 -21.8909 -21.7707 -21.7707 -21.7231 -21.7231 -21.6027 -21.6027 5.5200 5.5200 10.2374 10.2374 10.8463 10.8463 12.1317 12.1317 13.3254 13.3254 13.8330 13.8330 14.4629 14.4629 15.0863 15.0863 16.6775 16.6775 17.2835 17.2835 17.9585 17.9585 18.1917 18.1917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.2346 0.5498 ( 1432 PWs) bands (ev): -48.1837 -48.1837 -48.1557 -48.1557 -22.6445 -22.6445 -22.5886 -22.5886 -21.8958 -21.8958 -21.7950 -21.7950 -21.7286 -21.7286 -21.6311 -21.6311 6.3869 6.3869 8.9384 8.9384 11.3597 11.3597 12.4590 12.4590 13.0119 13.0119 13.5900 13.5900 14.2581 14.2581 14.7039 14.7039 17.0174 17.0174 17.7791 17.7791 17.8405 17.8405 18.3568 18.3568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3756 0.1833 ( 1428 PWs) bands (ev): -48.1958 -48.1958 -48.1600 -48.1600 -22.6404 -22.6404 -22.5713 -22.5713 -21.8774 -21.8774 -21.7829 -21.7829 -21.6928 -21.6928 -21.5959 -21.5959 5.5751 5.5751 9.9369 9.9369 11.3370 11.3370 12.1724 12.1724 13.1706 13.1706 13.7318 13.7318 14.9072 14.9072 15.2659 15.2659 16.6270 16.6270 17.0621 17.0621 17.7538 17.7538 18.0292 18.0292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3756 0.3665 ( 1427 PWs) bands (ev): -48.1856 -48.1856 -48.1581 -48.1581 -22.6426 -22.6426 -22.5902 -22.5902 -21.9023 -21.9023 -21.7805 -21.7805 -21.7257 -21.7257 -21.6168 -21.6168 6.0415 6.0415 10.1228 10.1228 11.0566 11.0566 11.8442 11.8442 13.1095 13.1095 13.4513 13.4513 14.5093 14.5093 14.8354 14.8354 16.9018 16.9018 17.3928 17.3928 17.9097 17.9097 18.2673 18.2673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3756 0.5498 ( 1424 PWs) bands (ev): -48.1733 -48.1733 -48.1584 -48.1584 -22.6455 -22.6455 -22.6160 -22.6160 -21.9122 -21.9122 -21.8097 -21.8097 -21.7294 -21.7294 -21.6416 -21.6416 6.8013 6.8013 9.0690 9.0690 11.3778 11.3778 11.9940 11.9940 12.8009 12.8009 13.3364 13.3364 14.4201 14.4201 14.6247 14.6247 17.2706 17.2706 17.8243 17.8243 17.8640 17.8640 18.4561 18.4561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1871 0.1833 ( 1440 PWs) bands (ev): -48.2030 -48.2030 -48.1605 -48.1605 -22.6288 -22.6288 -22.5434 -22.5434 -21.8609 -21.8609 -21.7702 -21.7702 -21.6805 -21.6805 -21.6049 -21.6049 5.1700 5.1700 9.6380 9.6380 11.6983 11.6983 12.0982 12.0982 13.4657 13.4657 14.0121 14.0121 14.8125 14.8125 15.7531 15.7531 16.6113 16.6113 16.8468 16.8468 17.7650 17.7650 17.8359 17.8359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1871 0.3665 ( 1427 PWs) bands (ev): -48.1920 -48.1920 -48.1594 -48.1594 -22.6349 -22.6349 -22.5712 -22.5712 -21.8919 -21.8919 -21.7798 -21.7798 -21.6989 -21.6989 -21.6101 -21.6101 5.6921 5.6921 10.1774 10.1774 10.6887 10.6887 12.0232 12.0232 13.3912 13.3912 13.9872 13.9872 14.4642 14.4642 15.2763 15.2763 16.3605 16.3605 17.2167 17.2167 17.7725 17.7725 18.0952 18.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1871 0.5498 ( 1429 PWs) bands (ev): -48.1785 -48.1785 -48.1608 -48.1608 -22.6415 -22.6415 -22.6058 -22.6058 -21.9117 -21.9117 -21.8041 -21.8041 -21.7044 -21.7044 -21.6162 -21.6162 6.5332 6.5332 9.0412 9.0412 11.0653 11.0653 12.1292 12.1292 13.2819 13.2819 13.7178 13.7178 14.4855 14.4855 14.9145 14.9145 16.4765 16.4765 17.4404 17.4404 17.8080 17.8080 18.2891 18.2891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.0013 0.1833 ( 1430 PWs) bands (ev): -48.2096 -48.2096 -48.1616 -48.1616 -22.6133 -22.6133 -22.5226 -22.5226 -21.8376 -21.8376 -21.7606 -21.7606 -21.6743 -21.6743 -21.6079 -21.6079 4.8822 4.8822 8.8994 8.8994 12.1290 12.1290 12.7548 12.7548 13.3649 13.3649 14.0079 14.0079 15.1692 15.1692 16.2749 16.2749 16.5001 16.5001 17.0022 17.0022 17.1554 17.1554 17.8336 17.8336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.0013 0.3665 ( 1442 PWs) bands (ev): -48.1980 -48.1980 -48.1612 -48.1612 -22.6256 -22.6256 -22.5585 -22.5585 -21.8689 -21.8689 -21.7898 -21.7898 -21.6652 -21.6652 -21.6068 -21.6068 5.4206 5.4206 9.5980 9.5980 10.5381 10.5381 12.9717 12.9717 13.4763 13.4763 14.2314 14.2314 14.8455 14.8455 15.7463 15.7463 16.2092 16.2092 16.9816 16.9816 17.2504 17.2504 17.5759 17.5759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.0013 0.5498 ( 1443 PWs) bands (ev): -48.1835 -48.1835 -48.1635 -48.1635 -22.6376 -22.6376 -22.6015 -22.6015 -21.8902 -21.8902 -21.8206 -21.8206 -21.6581 -21.6581 -21.6044 -21.6044 6.2866 6.2866 8.8621 8.8621 10.7112 10.7112 12.6952 12.6952 13.6036 13.6036 14.2365 14.2365 14.8206 14.8206 15.3788 15.3788 15.8282 15.8282 16.8703 16.8703 17.3752 17.3752 17.7660 17.7660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 16.0610 ev ! total energy = -303.94629773 Ry Harris-Foulkes estimate = -303.94629773 Ry estimated scf accuracy < 7.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -94.28540571 Ry hartree contribution = 63.43523910 Ry xc contribution = -46.64307923 Ry ewald contribution = -226.45297710 Ry smearing contrib. (-TS) = -0.00007480 Ry convergence has been achieved in 11 iterations Writing output data file VB.save init_run : 4.73s CPU 5.29s WALL ( 1 calls) electrons : 158.10s CPU 174.89s WALL ( 1 calls) Called by init_run: wfcinit : 4.52s CPU 4.79s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 135.30s CPU 151.26s WALL ( 11 calls) sum_band : 22.20s CPU 22.63s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.07s CPU 0.07s WALL ( 12 calls) newd : 0.51s CPU 0.53s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.31s WALL ( 5980 calls) cegterg : 131.87s CPU 135.01s WALL ( 2860 calls) Called by sum_band: sum_band:bec : 6.22s CPU 6.26s WALL ( 2860 calls) addusdens : 0.33s CPU 0.34s WALL ( 11 calls) Called by *egterg: h_psi : 74.62s CPU 76.52s WALL ( 12599 calls) s_psi : 5.68s CPU 5.73s WALL ( 12599 calls) g_psi : 0.12s CPU 0.11s WALL ( 9479 calls) cdiaghg : 47.34s CPU 48.17s WALL ( 12339 calls) cegterg:over : 2.73s CPU 3.00s WALL ( 9479 calls) cegterg:upda : 2.02s CPU 2.08s WALL ( 9479 calls) cegterg:last : 0.82s CPU 0.86s WALL ( 2860 calls) cdiaghg:chol : 2.54s CPU 2.51s WALL ( 12339 calls) cdiaghg:inve : 1.24s CPU 1.31s WALL ( 12339 calls) cdiaghg:para : 2.95s CPU 2.82s WALL ( 24678 calls) Called by h_psi: h_psi:vloc : 65.98s CPU 67.77s WALL ( 12599 calls) h_psi:vnl : 8.55s CPU 8.67s WALL ( 12599 calls) add_vuspsi : 4.58s CPU 4.63s WALL ( 12599 calls) General routines calbec : 5.05s CPU 5.23s WALL ( 15459 calls) fft : 0.12s CPU 0.13s WALL ( 356 calls) ffts : 0.00s CPU 0.01s WALL ( 92 calls) fftw : 68.57s CPU 70.31s WALL ( 1535004 calls) interpolate : 0.03s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 31.64s CPU 32.39s WALL ( 1535452 calls) PWSCF : 2m49.42s CPU 3m24.16s WALL This run was terminated on: 16: 8:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=