Program PWSCF v.5.1.1 starts on 31May2015 at 19:24:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 12 3 1856 818 136 Max 21 13 4 1871 834 157 Sum 979 583 187 89311 39657 7005 bravais-lattice index = 14 lattice parameter (alat) = 6.6397 a.u. unit-cell volume = 908.5617 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.639713 celldm(2)= 1.000000 celldm(3)= 3.622336 celldm(4)= 0.132380 celldm(5)= 0.132380 celldm(6)= 0.498173 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.498173 0.867078 0.000000 ) a(3) = ( 0.479525 0.277528 3.579714 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.574542 -0.089413 ) b(2) = ( 0.000000 1.153299 -0.089413 ) b(3) = ( 0.000000 0.000000 0.279352 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 98 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0931173), wk = 0.0104167 k( 3) = ( 0.0000000 0.1441624 -0.0111766), wk = 0.0104167 k( 4) = ( 0.0000000 0.1441624 0.0819407), wk = 0.0104167 k( 5) = ( 0.0000000 0.1441624 -0.1042939), wk = 0.0104167 k( 6) = ( 0.0000000 0.2883247 -0.0223533), wk = 0.0104167 k( 7) = ( 0.0000000 0.2883247 0.0707640), wk = 0.0104167 k( 8) = ( 0.0000000 0.2883247 -0.1154706), wk = 0.0104167 k( 9) = ( 0.0000000 0.4324871 -0.0335299), wk = 0.0104167 k( 10) = ( 0.0000000 0.4324871 0.0595874), wk = 0.0104167 k( 11) = ( 0.0000000 0.4324871 -0.1266472), wk = 0.0104167 k( 12) = ( 0.0000000 -0.5766495 0.0447065), wk = 0.0052083 k( 13) = ( 0.0000000 -0.5766495 0.1378239), wk = 0.0104167 k( 14) = ( 0.1250000 -0.0718177 -0.0111766), wk = 0.0104167 k( 15) = ( 0.1250000 -0.0718177 0.0819407), wk = 0.0104167 k( 16) = ( 0.1250000 -0.0718177 -0.1042939), wk = 0.0104167 k( 17) = ( 0.1250000 0.0723446 -0.0223533), wk = 0.0104167 k( 18) = ( 0.1250000 0.0723446 0.0707640), wk = 0.0104167 k( 19) = ( 0.1250000 0.0723446 -0.1154706), wk = 0.0104167 k( 20) = ( 0.1250000 0.2165070 -0.0335299), wk = 0.0104167 k( 21) = ( 0.1250000 0.2165070 0.0595874), wk = 0.0104167 k( 22) = ( 0.1250000 0.2165070 -0.1266472), wk = 0.0104167 k( 23) = ( 0.1250000 0.3606694 -0.0447065), wk = 0.0104167 k( 24) = ( 0.1250000 0.3606694 0.0484108), wk = 0.0104167 k( 25) = ( 0.1250000 0.3606694 -0.1378239), wk = 0.0104167 k( 26) = ( 0.1250000 -0.6484672 0.0335299), wk = 0.0104167 k( 27) = ( 0.1250000 -0.6484672 0.1266472), wk = 0.0104167 k( 28) = ( 0.1250000 -0.6484672 -0.0595874), wk = 0.0104167 k( 29) = ( 0.1250000 -0.5043049 0.0223533), wk = 0.0104167 k( 30) = ( 0.1250000 -0.5043049 0.1154706), wk = 0.0104167 k( 31) = ( 0.1250000 -0.5043049 -0.0707640), wk = 0.0104167 k( 32) = ( 0.1250000 -0.3601425 0.0111766), wk = 0.0104167 k( 33) = ( 0.1250000 -0.3601425 0.1042939), wk = 0.0104167 k( 34) = ( 0.1250000 -0.3601425 -0.0819407), wk = 0.0104167 k( 35) = ( 0.1250000 -0.2159801 0.0000000), wk = 0.0104167 k( 36) = ( 0.1250000 -0.2159801 0.0931173), wk = 0.0104167 k( 37) = ( 0.1250000 -0.2159801 -0.0931173), wk = 0.0104167 k( 38) = ( 0.2500000 -0.1436355 -0.0223533), wk = 0.0104167 k( 39) = ( 0.2500000 -0.1436355 0.0707640), wk = 0.0104167 k( 40) = ( 0.2500000 -0.1436355 -0.1154706), wk = 0.0104167 k( 41) = ( 0.2500000 0.0005269 -0.0335299), wk = 0.0104167 k( 42) = ( 0.2500000 0.0005269 0.0595874), wk = 0.0104167 k( 43) = ( 0.2500000 0.0005269 -0.1266472), wk = 0.0104167 k( 44) = ( 0.2500000 0.1446892 -0.0447065), wk = 0.0104167 k( 45) = ( 0.2500000 0.1446892 0.0484108), wk = 0.0104167 k( 46) = ( 0.2500000 0.1446892 -0.1378239), wk = 0.0104167 k( 47) = ( 0.2500000 0.2888516 -0.0558832), wk = 0.0104167 k( 48) = ( 0.2500000 0.2888516 0.0372341), wk = 0.0104167 k( 49) = ( 0.2500000 0.2888516 -0.1490005), wk = 0.0104167 k( 50) = ( 0.2500000 -0.7202850 0.0223533), wk = 0.0104167 k( 51) = ( 0.2500000 -0.7202850 0.1154706), wk = 0.0104167 k( 52) = ( 0.2500000 -0.7202850 -0.0707640), wk = 0.0104167 k( 53) = ( 0.2500000 -0.5761226 0.0111766), wk = 0.0104167 k( 54) = ( 0.2500000 -0.5761226 0.1042939), wk = 0.0104167 k( 55) = ( 0.2500000 -0.5761226 -0.0819407), wk = 0.0104167 k( 56) = ( 0.2500000 -0.4319602 0.0000000), wk = 0.0104167 k( 57) = ( 0.2500000 -0.4319602 0.0931173), wk = 0.0104167 k( 58) = ( 0.2500000 -0.4319602 -0.0931173), wk = 0.0104167 k( 59) = ( 0.2500000 -0.2877979 -0.0111766), wk = 0.0104167 k( 60) = ( 0.2500000 -0.2877979 0.0819407), wk = 0.0104167 k( 61) = ( 0.2500000 -0.2877979 -0.1042939), wk = 0.0104167 k( 62) = ( 0.3750000 -0.2154532 -0.0335299), wk = 0.0104167 k( 63) = ( 0.3750000 -0.2154532 0.0595874), wk = 0.0104167 k( 64) = ( 0.3750000 -0.2154532 -0.1266472), wk = 0.0104167 k( 65) = ( 0.3750000 -0.0712909 -0.0447065), wk = 0.0104167 k( 66) = ( 0.3750000 -0.0712909 0.0484108), wk = 0.0104167 k( 67) = ( 0.3750000 -0.0712909 -0.1378239), wk = 0.0104167 k( 68) = ( 0.3750000 0.0728715 -0.0558832), wk = 0.0104167 k( 69) = ( 0.3750000 0.0728715 0.0372341), wk = 0.0104167 k( 70) = ( 0.3750000 0.0728715 -0.1490005), wk = 0.0104167 k( 71) = ( 0.3750000 0.2170339 -0.0670598), wk = 0.0104167 k( 72) = ( 0.3750000 0.2170339 0.0260575), wk = 0.0104167 k( 73) = ( 0.3750000 0.2170339 -0.1601771), wk = 0.0104167 k( 74) = ( 0.3750000 -0.7921027 0.0111766), wk = 0.0104167 k( 75) = ( 0.3750000 -0.7921027 0.1042939), wk = 0.0104167 k( 76) = ( 0.3750000 -0.7921027 -0.0819407), wk = 0.0104167 k( 77) = ( 0.3750000 -0.6479403 0.0000000), wk = 0.0104167 k( 78) = ( 0.3750000 -0.6479403 0.0931173), wk = 0.0104167 k( 79) = ( 0.3750000 -0.6479403 -0.0931173), wk = 0.0104167 k( 80) = ( 0.3750000 -0.5037780 -0.0111766), wk = 0.0104167 k( 81) = ( 0.3750000 -0.5037780 0.0819407), wk = 0.0104167 k( 82) = ( 0.3750000 -0.5037780 -0.1042939), wk = 0.0104167 k( 83) = ( 0.3750000 -0.3596156 -0.0223533), wk = 0.0104167 k( 84) = ( 0.3750000 -0.3596156 0.0707640), wk = 0.0104167 k( 85) = ( 0.3750000 -0.3596156 -0.1154706), wk = 0.0104167 k( 86) = ( -0.5000000 0.2872710 0.0447065), wk = 0.0052083 k( 87) = ( -0.5000000 0.2872710 0.1378239), wk = 0.0104167 k( 88) = ( -0.5000000 0.4314333 0.0335299), wk = 0.0104167 k( 89) = ( -0.5000000 0.4314333 0.1266472), wk = 0.0104167 k( 90) = ( -0.5000000 0.4314333 -0.0595874), wk = 0.0104167 k( 91) = ( -0.5000000 0.5755957 0.0223533), wk = 0.0104167 k( 92) = ( -0.5000000 0.5755957 0.1154706), wk = 0.0104167 k( 93) = ( -0.5000000 0.5755957 -0.0707640), wk = 0.0104167 k( 94) = ( -0.5000000 0.7197581 0.0111766), wk = 0.0104167 k( 95) = ( -0.5000000 0.7197581 0.1042939), wk = 0.0104167 k( 96) = ( -0.5000000 0.7197581 -0.0819407), wk = 0.0104167 k( 97) = ( -0.5000000 -0.2893785 0.0894131), wk = 0.0052083 k( 98) = ( -0.5000000 -0.2893785 0.1825304), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0104167 k( 5) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0104167 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0104167 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0104167 k( 8) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0104167 k( 9) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0104167 k( 11) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0104167 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0052083 k( 13) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0104167 k( 14) = ( 0.1250000 -0.0000000 0.0000000), wk = 0.0104167 k( 15) = ( 0.1250000 -0.0000000 0.3333333), wk = 0.0104167 k( 16) = ( 0.1250000 -0.0000000 -0.3333333), wk = 0.0104167 k( 17) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0104167 k( 18) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0104167 k( 19) = ( 0.1250000 0.1250000 -0.3333333), wk = 0.0104167 k( 20) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0104167 k( 21) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0104167 k( 22) = ( 0.1250000 0.2500000 -0.3333333), wk = 0.0104167 k( 23) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0104167 k( 24) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0104167 k( 25) = ( 0.1250000 0.3750000 -0.3333333), wk = 0.0104167 k( 26) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0104167 k( 27) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0104167 k( 28) = ( 0.1250000 -0.5000000 -0.3333333), wk = 0.0104167 k( 29) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0104167 k( 30) = ( 0.1250000 -0.3750000 0.3333333), wk = 0.0104167 k( 31) = ( 0.1250000 -0.3750000 -0.3333333), wk = 0.0104167 k( 32) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0104167 k( 33) = ( 0.1250000 -0.2500000 0.3333333), wk = 0.0104167 k( 34) = ( 0.1250000 -0.2500000 -0.3333333), wk = 0.0104167 k( 35) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0104167 k( 36) = ( 0.1250000 -0.1250000 0.3333333), wk = 0.0104167 k( 37) = ( 0.1250000 -0.1250000 -0.3333333), wk = 0.0104167 k( 38) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0104167 k( 39) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0104167 k( 40) = ( 0.2500000 -0.0000000 -0.3333333), wk = 0.0104167 k( 41) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0104167 k( 42) = ( 0.2500000 0.1250000 0.3333333), wk = 0.0104167 k( 43) = ( 0.2500000 0.1250000 -0.3333333), wk = 0.0104167 k( 44) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0104167 k( 45) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0104167 k( 46) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0104167 k( 47) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0104167 k( 48) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0104167 k( 49) = ( 0.2500000 0.3750000 -0.3333333), wk = 0.0104167 k( 50) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0104167 k( 51) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0104167 k( 52) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0104167 k( 53) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0104167 k( 54) = ( 0.2500000 -0.3750000 0.3333333), wk = 0.0104167 k( 55) = ( 0.2500000 -0.3750000 -0.3333333), wk = 0.0104167 k( 56) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0104167 k( 57) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0104167 k( 58) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0104167 k( 59) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0104167 k( 60) = ( 0.2500000 -0.1250000 0.3333333), wk = 0.0104167 k( 61) = ( 0.2500000 -0.1250000 -0.3333333), wk = 0.0104167 k( 62) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0104167 k( 63) = ( 0.3750000 -0.0000000 0.3333333), wk = 0.0104167 k( 64) = ( 0.3750000 -0.0000000 -0.3333333), wk = 0.0104167 k( 65) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0104167 k( 66) = ( 0.3750000 0.1250000 0.3333333), wk = 0.0104167 k( 67) = ( 0.3750000 0.1250000 -0.3333333), wk = 0.0104167 k( 68) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0104167 k( 69) = ( 0.3750000 0.2500000 0.3333333), wk = 0.0104167 k( 70) = ( 0.3750000 0.2500000 -0.3333333), wk = 0.0104167 k( 71) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0104167 k( 72) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0104167 k( 73) = ( 0.3750000 0.3750000 -0.3333333), wk = 0.0104167 k( 74) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0104167 k( 75) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0104167 k( 76) = ( 0.3750000 -0.5000000 -0.3333333), wk = 0.0104167 k( 77) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0104167 k( 78) = ( 0.3750000 -0.3750000 0.3333333), wk = 0.0104167 k( 79) = ( 0.3750000 -0.3750000 -0.3333333), wk = 0.0104167 k( 80) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0104167 k( 81) = ( 0.3750000 -0.2500000 0.3333333), wk = 0.0104167 k( 82) = ( 0.3750000 -0.2500000 -0.3333333), wk = 0.0104167 k( 83) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0104167 k( 84) = ( 0.3750000 -0.1250000 0.3333333), wk = 0.0104167 k( 85) = ( 0.3750000 -0.1250000 -0.3333333), wk = 0.0104167 k( 86) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0052083 k( 87) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0104167 k( 88) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0104167 k( 89) = ( -0.5000000 0.1250000 0.3333333), wk = 0.0104167 k( 90) = ( -0.5000000 0.1250000 -0.3333333), wk = 0.0104167 k( 91) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0104167 k( 92) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0104167 k( 93) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0104167 k( 94) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0104167 k( 95) = ( -0.5000000 0.3750000 0.3333333), wk = 0.0104167 k( 96) = ( -0.5000000 0.3750000 -0.3333333), wk = 0.0104167 k( 97) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 98) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 Dense grid: 89311 G-vectors FFT dimensions: ( 40, 40, 144) Smooth grid: 39657 G-vectors FFT dimensions: ( 30, 30, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 220, 76) NL pseudopotentials 0.28 Mb ( 110, 164) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1857) G-vector shells 0.01 Mb ( 1668) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 220, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.38 Mb ( 164, 2, 76) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 63.99207, renormalised to 64.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 50.3 secs per-process dynamical memory: 56.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 90.5 secs total energy = -530.11924055 Ry Harris-Foulkes estimate = -531.00178011 Ry estimated scf accuracy < 1.91721403 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 3.1 total cpu time spent up to now is 136.4 secs total energy = -530.29251828 Ry Harris-Foulkes estimate = -530.75977405 Ry estimated scf accuracy < 2.58764365 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 5.0 total cpu time spent up to now is 229.8 secs total energy = -487.31508116 Ry Harris-Foulkes estimate = -542.13552499 Ry estimated scf accuracy < 55851.90313800 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 5.2 total cpu time spent up to now is 305.7 secs total energy = -530.54458679 Ry Harris-Foulkes estimate = -530.59427761 Ry estimated scf accuracy < 4.59541207 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 2.0 total cpu time spent up to now is 345.3 secs total energy = -530.60963123 Ry Harris-Foulkes estimate = -530.59934713 Ry estimated scf accuracy < 0.84015142 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 1.0 total cpu time spent up to now is 377.2 secs total energy = -530.62752867 Ry Harris-Foulkes estimate = -530.61694226 Ry estimated scf accuracy < 0.65845250 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 1.1 total cpu time spent up to now is 409.2 secs total energy = -530.63592937 Ry Harris-Foulkes estimate = -530.62993028 Ry estimated scf accuracy < 0.58389843 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 441.1 secs total energy = -530.63694982 Ry Harris-Foulkes estimate = -530.64053758 Ry estimated scf accuracy < 0.74823881 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 473.3 secs total energy = -530.64187027 Ry Harris-Foulkes estimate = -530.63981579 Ry estimated scf accuracy < 0.32770135 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 505.1 secs total energy = -530.64178672 Ry Harris-Foulkes estimate = -530.64201467 Ry estimated scf accuracy < 0.32467027 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 537.0 secs total energy = -530.64244673 Ry Harris-Foulkes estimate = -530.64206231 Ry estimated scf accuracy < 0.21662629 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 1.1 total cpu time spent up to now is 569.3 secs total energy = -530.63747629 Ry Harris-Foulkes estimate = -530.64252260 Ry estimated scf accuracy < 0.22192600 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 1.4 total cpu time spent up to now is 602.9 secs total energy = -530.64002169 Ry Harris-Foulkes estimate = -530.64065420 Ry estimated scf accuracy < 0.01097560 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 4.5 total cpu time spent up to now is 651.7 secs total energy = -530.63943298 Ry Harris-Foulkes estimate = -530.64139524 Ry estimated scf accuracy < 0.08171911 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 2.0 total cpu time spent up to now is 689.3 secs total energy = -530.63994648 Ry Harris-Foulkes estimate = -530.64104728 Ry estimated scf accuracy < 0.04499759 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 2.0 total cpu time spent up to now is 726.5 secs total energy = -530.64054725 Ry Harris-Foulkes estimate = -530.64061942 Ry estimated scf accuracy < 0.00360789 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-06, avg # of iterations = 1.2 total cpu time spent up to now is 759.0 secs total energy = -530.64058605 Ry Harris-Foulkes estimate = -530.64060451 Ry estimated scf accuracy < 0.00039619 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.19E-07, avg # of iterations = 2.7 total cpu time spent up to now is 799.9 secs total energy = -530.64054363 Ry Harris-Foulkes estimate = -530.64065396 Ry estimated scf accuracy < 0.00415193 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 837.7 secs total energy = -530.64055549 Ry Harris-Foulkes estimate = -530.64065442 Ry estimated scf accuracy < 0.00357613 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 875.3 secs total energy = -530.64061068 Ry Harris-Foulkes estimate = -530.64061890 Ry estimated scf accuracy < 0.00058871 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 911.6 secs total energy = -530.64061231 Ry Harris-Foulkes estimate = -530.64062596 Ry estimated scf accuracy < 0.00058395 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 948.4 secs total energy = -530.64061308 Ry Harris-Foulkes estimate = -530.64062860 Ry estimated scf accuracy < 0.00056905 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 984.8 secs total energy = -530.64062245 Ry Harris-Foulkes estimate = -530.64062282 Ry estimated scf accuracy < 0.00004729 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.39E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1021.2 secs total energy = -530.64062158 Ry Harris-Foulkes estimate = -530.64062461 Ry estimated scf accuracy < 0.00009622 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.39E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1058.3 secs total energy = -530.64062236 Ry Harris-Foulkes estimate = -530.64062485 Ry estimated scf accuracy < 0.00011123 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.39E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1095.0 secs total energy = -530.64062351 Ry Harris-Foulkes estimate = -530.64062417 Ry estimated scf accuracy < 0.00002098 Ry iteration # 27 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.28E-08, avg # of iterations = 1.7 total cpu time spent up to now is 1129.2 secs total energy = -530.64062380 Ry Harris-Foulkes estimate = -530.64062390 Ry estimated scf accuracy < 0.00000315 Ry iteration # 28 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1166.1 secs total energy = -530.64062386 Ry Harris-Foulkes estimate = -530.64062397 Ry estimated scf accuracy < 0.00000539 Ry iteration # 29 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1203.0 secs total energy = -530.64062393 Ry Harris-Foulkes estimate = -530.64062398 Ry estimated scf accuracy < 0.00000195 Ry iteration # 30 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1239.9 secs total energy = -530.64062391 Ry Harris-Foulkes estimate = -530.64062403 Ry estimated scf accuracy < 0.00000534 Ry iteration # 31 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1276.6 secs total energy = -530.64062394 Ry Harris-Foulkes estimate = -530.64062398 Ry estimated scf accuracy < 0.00000081 Ry iteration # 32 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1313.5 secs total energy = -530.64062396 Ry Harris-Foulkes estimate = -530.64062399 Ry estimated scf accuracy < 0.00000107 Ry iteration # 33 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1349.9 secs total energy = -530.64062397 Ry Harris-Foulkes estimate = -530.64062398 Ry estimated scf accuracy < 0.00000056 Ry iteration # 34 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.70E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1382.1 secs total energy = -530.64062397 Ry Harris-Foulkes estimate = -530.64062398 Ry estimated scf accuracy < 0.00000010 Ry iteration # 35 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1419.4 secs total energy = -530.64062397 Ry Harris-Foulkes estimate = -530.64062399 Ry estimated scf accuracy < 0.00000068 Ry iteration # 36 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1456.9 secs total energy = -530.64062396 Ry Harris-Foulkes estimate = -530.64062399 Ry estimated scf accuracy < 0.00000122 Ry iteration # 37 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1494.3 secs total energy = -530.64062398 Ry Harris-Foulkes estimate = -530.64062398 Ry estimated scf accuracy < 0.00000003 Ry iteration # 38 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.96E-11, avg # of iterations = 1.8 total cpu time spent up to now is 1528.9 secs total energy = -530.64062398 Ry Harris-Foulkes estimate = -530.64062398 Ry estimated scf accuracy < 0.00000001 Ry iteration # 39 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1566.2 secs total energy = -530.64062398 Ry Harris-Foulkes estimate = -530.64062398 Ry estimated scf accuracy < 0.00000006 Ry iteration # 40 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1603.3 secs total energy = -530.64062398 Ry Harris-Foulkes estimate = -530.64062398 Ry estimated scf accuracy < 0.00000004 Ry iteration # 41 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1639.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4943 PWs) bands (ev): -8.4560 -8.4560 -8.4511 -8.4511 -3.0816 -3.0816 -3.0800 -3.0800 -3.0075 -3.0075 -2.9885 -2.9885 -2.7700 -2.7700 -2.7690 -2.7690 -2.7071 -2.7071 -2.6883 -2.6883 -1.0133 -1.0133 -1.0075 -1.0075 -0.9315 -0.9315 -0.9157 -0.9157 -0.7479 -0.7479 -0.7064 -0.7064 -0.6794 -0.6794 -0.6684 -0.6684 -0.6274 -0.6274 -0.6038 -0.6038 -0.4529 -0.4529 -0.4086 -0.4086 1.3568 1.3568 2.1454 2.1454 2.5899 2.5899 3.6298 3.6298 7.0318 7.0318 7.2037 7.2037 7.2128 7.2128 7.2319 7.2319 7.2322 7.2322 8.7083 8.7083 9.1927 9.1927 12.5446 12.5446 13.5992 13.5992 16.5875 16.5875 17.1041 17.1041 17.3215 17.3215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0931 ( 4974 PWs) bands (ev): -8.4548 -8.4548 -8.4523 -8.4523 -3.0816 -3.0816 -3.0799 -3.0799 -3.0074 -3.0074 -2.9886 -2.9886 -2.7700 -2.7700 -2.7690 -2.7690 -2.7069 -2.7069 -2.6886 -2.6886 -1.0150 -1.0150 -1.0062 -1.0062 -0.9314 -0.9314 -0.9150 -0.9150 -0.7480 -0.7480 -0.7060 -0.7060 -0.6839 -0.6839 -0.6663 -0.6663 -0.6225 -0.6225 -0.6076 -0.6076 -0.4527 -0.4527 -0.4088 -0.4088 1.4401 1.4401 1.8826 1.8826 2.9199 2.9199 3.4588 3.4588 7.1686 7.1686 7.1975 7.1975 7.2241 7.2241 7.2301 7.2301 7.3411 7.3411 7.9947 7.9947 10.1214 10.1214 11.4351 11.4351 14.8493 14.8493 16.3631 16.3631 16.7755 16.7755 17.0304 17.0304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1442-0.0112 ( 4947 PWs) bands (ev): -8.4165 -8.4165 -8.4124 -8.4124 -3.0714 -3.0714 -3.0654 -3.0654 -2.9963 -2.9963 -2.9715 -2.9715 -2.7598 -2.7598 -2.7525 -2.7525 -2.6936 -2.6936 -2.6701 -2.6701 -0.9969 -0.9969 -0.9810 -0.9810 -0.9008 -0.9008 -0.8859 -0.8859 -0.7665 -0.7665 -0.7309 -0.7309 -0.6646 -0.6646 -0.6551 -0.6551 -0.5909 -0.5909 -0.5710 -0.5710 -0.4559 -0.4559 -0.4187 -0.4187 1.5834 1.5834 2.3094 2.3094 2.7733 2.7733 3.5861 3.5861 6.7227 6.7227 7.0708 7.0708 7.1413 7.1413 7.1830 7.1830 7.3087 7.3087 8.7050 8.7050 9.9496 9.9496 12.8477 12.8477 13.4196 13.4196 15.3040 15.3040 16.1689 16.1689 16.3418 16.3418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1442 0.0819 ( 4960 PWs) bands (ev): -8.4158 -8.4158 -8.4131 -8.4131 -3.0714 -3.0714 -3.0654 -3.0654 -2.9963 -2.9963 -2.9716 -2.9716 -2.7598 -2.7598 -2.7525 -2.7525 -2.6936 -2.6936 -2.6701 -2.6701 -0.9968 -0.9968 -0.9815 -0.9815 -0.9004 -0.9004 -0.8857 -0.8857 -0.7660 -0.7660 -0.7317 -0.7317 -0.6668 -0.6668 -0.6531 -0.6531 -0.5893 -0.5893 -0.5725 -0.5725 -0.4563 -0.4563 -0.4189 -0.4189 1.6442 1.6442 2.1211 2.1211 2.9960 2.9960 3.4866 3.4866 6.7208 6.7208 6.9955 6.9955 7.1363 7.1363 7.1442 7.1442 7.5967 7.5967 8.3390 8.3390 10.4879 10.4879 11.8338 11.8338 14.4490 14.4490 15.2977 15.2977 15.9269 15.9269 16.2259 16.2259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1442-0.1043 ( 4952 PWs) bands (ev): -8.4155 -8.4155 -8.4134 -8.4134 -3.0714 -3.0714 -3.0654 -3.0654 -2.9962 -2.9962 -2.9717 -2.9717 -2.7598 -2.7598 -2.7525 -2.7525 -2.6937 -2.6937 -2.6701 -2.6701 -0.9968 -0.9968 -0.9813 -0.9813 -0.9002 -0.9002 -0.8857 -0.8857 -0.7665 -0.7665 -0.7317 -0.7317 -0.6661 -0.6661 -0.6535 -0.6535 -0.5886 -0.5886 -0.5734 -0.5734 -0.4567 -0.4567 -0.4186 -0.4186 1.6772 1.6772 2.0605 2.0605 3.0503 3.0503 3.4619 3.4619 6.7703 6.7703 6.8760 6.8760 7.1392 7.1392 7.1486 7.1486 7.7567 7.7567 8.2122 8.2122 10.6415 10.6415 11.6097 11.6097 14.7109 14.7109 15.3484 15.3484 15.7740 15.7740 16.2482 16.2482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2883-0.0224 ( 4933 PWs) bands (ev): -8.3217 -8.3217 -8.3192 -8.3192 -3.0569 -3.0569 -3.0449 -3.0449 -2.9738 -2.9738 -2.9342 -2.9342 -2.7439 -2.7439 -2.7244 -2.7244 -2.6556 -2.6556 -2.6078 -2.6078 -0.9797 -0.9797 -0.9565 -0.9565 -0.8578 -0.8578 -0.8118 -0.8118 -0.7840 -0.7840 -0.7201 -0.7201 -0.6426 -0.6426 -0.6297 -0.6297 -0.5216 -0.5216 -0.4838 -0.4838 -0.4287 -0.4287 -0.3931 -0.3931 2.2816 2.2816 2.7094 2.7094 3.2647 3.2647 3.5293 3.5293 6.2927 6.2927 6.9381 6.9381 6.9733 6.9733 7.2186 7.2186 7.5526 7.5526 8.5481 8.5481 11.1300 11.1300 12.2733 12.2733 12.8278 12.8278 13.3243 13.3243 14.1463 14.1463 14.5186 14.5186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2883 0.0708 ( 4922 PWs) bands (ev): -8.3215 -8.3215 -8.3194 -8.3194 -3.0570 -3.0570 -3.0449 -3.0449 -2.9740 -2.9740 -2.9340 -2.9340 -2.7440 -2.7440 -2.7243 -2.7243 -2.6555 -2.6555 -2.6079 -2.6079 -0.9799 -0.9799 -0.9566 -0.9566 -0.8588 -0.8588 -0.8107 -0.8107 -0.7836 -0.7836 -0.7205 -0.7205 -0.6445 -0.6445 -0.6269 -0.6269 -0.5201 -0.5201 -0.4845 -0.4845 -0.4301 -0.4301 -0.3931 -0.3931 2.3004 2.3004 2.6659 2.6659 3.2766 3.2766 3.5527 3.5527 6.2542 6.2542 6.9500 6.9500 6.9770 6.9770 7.0970 7.0970 7.8628 7.8628 8.3237 8.3237 11.5050 11.5050 11.8921 11.8921 12.7546 12.7546 13.4830 13.4830 13.9993 13.9993 14.2996 14.2996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2883-0.1155 ( 4932 PWs) bands (ev): -8.3215 -8.3215 -8.3194 -8.3194 -3.0570 -3.0570 -3.0449 -3.0449 -2.9738 -2.9738 -2.9342 -2.9342 -2.7439 -2.7439 -2.7243 -2.7243 -2.6556 -2.6556 -2.6078 -2.6078 -0.9798 -0.9798 -0.9567 -0.9567 -0.8591 -0.8591 -0.8096 -0.8096 -0.7838 -0.7838 -0.7199 -0.7199 -0.6446 -0.6446 -0.6269 -0.6269 -0.5215 -0.5215 -0.4844 -0.4844 -0.4310 -0.4310 -0.3929 -0.3929 2.3287 2.3287 2.6489 2.6489 3.2467 3.2467 3.5570 3.5570 6.5451 6.5451 6.6711 6.6711 6.9644 6.9644 6.9940 6.9940 7.9427 7.9427 8.4115 8.4115 11.1729 11.1729 12.0424 12.0424 13.0614 13.0614 13.6028 13.6028 13.8085 13.8085 14.2062 14.2062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4325-0.0335 ( 4956 PWs) bands (ev): -8.2279 -8.2279 -8.2265 -8.2265 -3.0507 -3.0507 -3.0413 -3.0413 -2.9515 -2.9515 -2.9210 -2.9210 -2.7343 -2.7343 -2.7157 -2.7157 -2.5833 -2.5833 -2.5393 -2.5393 -0.9955 -0.9955 -0.9742 -0.9742 -0.8490 -0.8490 -0.8098 -0.8098 -0.7135 -0.7135 -0.6543 -0.6543 -0.6305 -0.6305 -0.5960 -0.5960 -0.4536 -0.4536 -0.3978 -0.3978 -0.3399 -0.3399 -0.3085 -0.3085 2.9136 2.9136 3.1402 3.1402 3.7793 3.7793 4.2997 4.2997 6.4019 6.4019 6.7518 6.7518 6.7954 6.7954 7.0770 7.0770 7.6592 7.6592 7.9862 7.9862 10.3780 10.3780 10.8114 10.8114 11.6663 11.6663 12.1590 12.1590 13.0574 13.0574 14.4752 14.4752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4325 0.0596 ( 4941 PWs) bands (ev): -8.2278 -8.2278 -8.2265 -8.2265 -3.0507 -3.0507 -3.0413 -3.0413 -2.9515 -2.9515 -2.9209 -2.9209 -2.7344 -2.7344 -2.7155 -2.7155 -2.5832 -2.5832 -2.5394 -2.5394 -0.9958 -0.9958 -0.9735 -0.9735 -0.8457 -0.8457 -0.8148 -0.8148 -0.7155 -0.7155 -0.6543 -0.6543 -0.6274 -0.6274 -0.5963 -0.5963 -0.4484 -0.4484 -0.4025 -0.4025 -0.3402 -0.3402 -0.3080 -0.3080 2.9128 2.9128 3.1879 3.1879 3.6121 3.6121 4.4825 4.4825 6.3504 6.3504 6.7280 6.7280 6.8051 6.8051 6.9522 6.9522 7.5475 7.5475 8.3292 8.3292 10.1137 10.1137 11.0274 11.0274 11.6823 11.6823 12.0702 12.0702 13.2013 13.2013 14.0326 14.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4325-0.1266 ( 4951 PWs) bands (ev): -8.2279 -8.2279 -8.2264 -8.2264 -3.0507 -3.0507 -3.0413 -3.0413 -2.9518 -2.9518 -2.9207 -2.9207 -2.7344 -2.7344 -2.7155 -2.7155 -2.5832 -2.5832 -2.5395 -2.5395 -0.9963 -0.9963 -0.9736 -0.9736 -0.8501 -0.8501 -0.8086 -0.8086 -0.7142 -0.7142 -0.6544 -0.6544 -0.6274 -0.6274 -0.5976 -0.5976 -0.4489 -0.4489 -0.4038 -0.4038 -0.3415 -0.3415 -0.3065 -0.3065 2.9513 2.9513 3.0679 3.0679 3.8969 3.8969 4.2015 4.2015 6.5981 6.5981 6.7395 6.7395 6.7949 6.7949 6.9630 6.9630 7.2834 7.2834 8.4066 8.4066 10.2295 10.2295 11.0878 11.0878 11.2681 11.2681 12.1252 12.1252 13.5373 13.5373 14.1349 14.1349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5766 0.0447 ( 4964 PWs) bands (ev): -8.1889 -8.1889 -8.1886 -8.1886 -3.0475 -3.0475 -3.0456 -3.0456 -2.9358 -2.9358 -2.9303 -2.9303 -2.7271 -2.7271 -2.7214 -2.7214 -2.5341 -2.5341 -2.5189 -2.5189 -1.0040 -1.0040 -1.0013 -1.0013 -0.8405 -0.8405 -0.8083 -0.8083 -0.6822 -0.6822 -0.6337 -0.6337 -0.6144 -0.6144 -0.5789 -0.5789 -0.4167 -0.4167 -0.3701 -0.3701 -0.2787 -0.2787 -0.2707 -0.2707 2.9922 2.9922 3.1219 3.1219 5.2974 5.2974 5.4678 5.4678 5.6162 5.6162 5.6332 5.6332 6.7360 6.7360 6.7367 6.7367 8.3120 8.3120 8.3994 8.3994 9.1251 9.1251 9.2663 9.2663 11.5957 11.5957 11.7899 11.7899 13.4926 13.4926 13.9517 13.9517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5766 0.1378 ( 4943 PWs) bands (ev): -8.1889 -8.1889 -8.1886 -8.1886 -3.0475 -3.0475 -3.0456 -3.0456 -2.9346 -2.9346 -2.9315 -2.9315 -2.7275 -2.7275 -2.7211 -2.7211 -2.5337 -2.5337 -2.5192 -2.5192 -1.0069 -1.0069 -0.9976 -0.9976 -0.8358 -0.8358 -0.8153 -0.8153 -0.6844 -0.6844 -0.6371 -0.6371 -0.6021 -0.6021 -0.5845 -0.5845 -0.4101 -0.4101 -0.3764 -0.3764 -0.2774 -0.2774 -0.2717 -0.2717 3.0129 3.0129 3.1022 3.1022 5.1386 5.1386 5.3985 5.3985 5.7033 5.7033 5.8983 5.8983 6.7140 6.7140 6.7678 6.7678 7.8106 7.8106 8.3466 8.3466 9.3875 9.3875 9.7272 9.7272 11.1816 11.1816 11.6942 11.6942 13.7020 13.7020 14.2650 14.2650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0718-0.0112 ( 4947 PWs) bands (ev): -8.4165 -8.4165 -8.4124 -8.4124 -3.0714 -3.0714 -3.0654 -3.0654 -2.9963 -2.9963 -2.9715 -2.9715 -2.7598 -2.7598 -2.7525 -2.7525 -2.6936 -2.6936 -2.6701 -2.6701 -0.9969 -0.9969 -0.9810 -0.9810 -0.9008 -0.9008 -0.8859 -0.8859 -0.7665 -0.7665 -0.7309 -0.7309 -0.6646 -0.6646 -0.6551 -0.6551 -0.5909 -0.5909 -0.5710 -0.5710 -0.4559 -0.4559 -0.4187 -0.4187 1.5834 1.5834 2.3094 2.3094 2.7733 2.7733 3.5861 3.5861 6.7227 6.7227 7.0708 7.0708 7.1413 7.1413 7.1830 7.1830 7.3087 7.3087 8.7050 8.7050 9.9496 9.9496 12.8477 12.8477 13.4196 13.4196 15.3040 15.3040 16.1689 16.1689 16.3418 16.3418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0718 0.0819 ( 4960 PWs) bands (ev): -8.4158 -8.4158 -8.4131 -8.4131 -3.0714 -3.0714 -3.0654 -3.0654 -2.9963 -2.9963 -2.9716 -2.9716 -2.7598 -2.7598 -2.7525 -2.7525 -2.6936 -2.6936 -2.6701 -2.6701 -0.9968 -0.9968 -0.9815 -0.9815 -0.9004 -0.9004 -0.8857 -0.8857 -0.7660 -0.7660 -0.7317 -0.7317 -0.6668 -0.6668 -0.6531 -0.6531 -0.5893 -0.5893 -0.5725 -0.5725 -0.4563 -0.4563 -0.4189 -0.4189 1.6442 1.6442 2.1211 2.1211 2.9960 2.9960 3.4866 3.4866 6.7208 6.7208 6.9955 6.9955 7.1363 7.1363 7.1442 7.1442 7.5967 7.5967 8.3390 8.3390 10.4879 10.4879 11.8338 11.8338 14.4490 14.4490 15.2977 15.2977 15.9269 15.9269 16.2259 16.2259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0718-0.1043 ( 4952 PWs) bands (ev): -8.4155 -8.4155 -8.4134 -8.4134 -3.0714 -3.0714 -3.0654 -3.0654 -2.9962 -2.9962 -2.9717 -2.9717 -2.7598 -2.7598 -2.7525 -2.7525 -2.6937 -2.6937 -2.6701 -2.6701 -0.9968 -0.9968 -0.9813 -0.9813 -0.9002 -0.9002 -0.8857 -0.8857 -0.7665 -0.7665 -0.7317 -0.7317 -0.6661 -0.6661 -0.6535 -0.6535 -0.5886 -0.5886 -0.5734 -0.5734 -0.4567 -0.4567 -0.4186 -0.4186 1.6772 1.6772 2.0605 2.0605 3.0503 3.0503 3.4619 3.4619 6.7703 6.7703 6.8760 6.8760 7.1392 7.1392 7.1486 7.1486 7.7567 7.7567 8.2122 8.2122 10.6415 10.6415 11.6097 11.6097 14.7109 14.7109 15.3484 15.3484 15.7740 15.7740 16.2482 16.2482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0723-0.0224 ( 4951 PWs) bands (ev): -8.4164 -8.4164 -8.4121 -8.4121 -3.0668 -3.0668 -3.0660 -3.0660 -2.9975 -2.9975 -2.9757 -2.9757 -2.7611 -2.7611 -2.7536 -2.7536 -2.6914 -2.6914 -2.6663 -2.6663 -0.9909 -0.9909 -0.9799 -0.9799 -0.9044 -0.9044 -0.8899 -0.8899 -0.7692 -0.7692 -0.7352 -0.7352 -0.6630 -0.6630 -0.6534 -0.6534 -0.5895 -0.5895 -0.5699 -0.5699 -0.4522 -0.4522 -0.4178 -0.4178 1.5876 1.5876 2.2932 2.2932 2.7968 2.7968 3.5675 3.5675 6.7044 6.7044 7.1162 7.1162 7.1510 7.1510 7.1572 7.1572 7.2997 7.2997 8.6731 8.6731 10.0135 10.0135 12.6769 12.6769 13.5832 13.5832 15.3413 15.3413 16.1768 16.1768 16.3415 16.3415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0723 0.0708 ( 4968 PWs) bands (ev): -8.4160 -8.4160 -8.4125 -8.4125 -3.0668 -3.0668 -3.0660 -3.0660 -2.9974 -2.9974 -2.9758 -2.9758 -2.7611 -2.7611 -2.7536 -2.7536 -2.6913 -2.6913 -2.6663 -2.6663 -0.9910 -0.9910 -0.9798 -0.9798 -0.9041 -0.9041 -0.8898 -0.8898 -0.7690 -0.7690 -0.7365 -0.7365 -0.6623 -0.6623 -0.6535 -0.6535 -0.5875 -0.5875 -0.5723 -0.5723 -0.4518 -0.4518 -0.4182 -0.4182 1.6368 1.6368 2.1473 2.1473 2.9542 2.9542 3.5064 3.5064 6.7418 6.7418 6.9255 6.9255 7.1503 7.1503 7.1585 7.1585 7.5663 7.5663 8.4365 8.4365 10.3181 10.3181 12.0676 12.0676 14.2351 14.2351 15.3964 15.3964 15.8434 15.8434 16.5212 16.5212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0723-0.1155 ( 4949 PWs) bands (ev): -8.4154 -8.4154 -8.4131 -8.4131 -3.0668 -3.0668 -3.0660 -3.0660 -2.9974 -2.9974 -2.9758 -2.9758 -2.7611 -2.7611 -2.7536 -2.7536 -2.6915 -2.6915 -2.6662 -2.6662 -0.9908 -0.9908 -0.9804 -0.9804 -0.9036 -0.9036 -0.8898 -0.8898 -0.7688 -0.7688 -0.7361 -0.7361 -0.6650 -0.6650 -0.6517 -0.6517 -0.5867 -0.5867 -0.5725 -0.5725 -0.4532 -0.4532 -0.4176 -0.4176 1.6905 1.6905 2.0374 2.0374 3.0984 3.0984 3.4160 3.4160 6.7472 6.7472 6.8873 6.8873 7.1482 7.1482 7.1545 7.1545 7.8068 7.8068 8.1302 8.1302 10.8498 10.8498 11.3886 11.3886 14.8961 14.8961 15.2408 15.2408 15.8777 15.8777 16.1502 16.1502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0335 ( 4940 PWs) bands (ev): -8.3492 -8.3492 -8.3459 -8.3459 -3.0508 -3.0508 -3.0458 -3.0458 -2.9868 -2.9868 -2.9501 -2.9501 -2.7472 -2.7472 -2.7304 -2.7304 -2.6650 -2.6650 -2.6240 -2.6240 -0.9777 -0.9777 -0.9439 -0.9439 -0.8646 -0.8646 -0.8473 -0.8473 -0.7963 -0.7963 -0.7353 -0.7353 -0.6441 -0.6441 -0.6278 -0.6278 -0.5464 -0.5464 -0.5136 -0.5136 -0.4471 -0.4471 -0.3946 -0.3946 2.0601 2.0601 2.5733 2.5733 3.1539 3.1539 3.4986 3.4986 6.3821 6.3821 6.8971 6.8971 6.9446 6.9446 7.2019 7.2019 7.5874 7.5874 8.6197 8.6197 10.9673 10.9673 12.5532 12.5532 13.4303 13.4303 13.9481 13.9481 14.6592 14.6592 14.9229 14.9229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0596 ( 4946 PWs) bands (ev): -8.3491 -8.3491 -8.3460 -8.3460 -3.0508 -3.0508 -3.0458 -3.0458 -2.9868 -2.9868 -2.9501 -2.9501 -2.7472 -2.7472 -2.7304 -2.7304 -2.6650 -2.6650 -2.6240 -2.6240 -0.9775 -0.9775 -0.9441 -0.9441 -0.8650 -0.8650 -0.8467 -0.8467 -0.7966 -0.7966 -0.7349 -0.7349 -0.6449 -0.6449 -0.6273 -0.6273 -0.5458 -0.5458 -0.5142 -0.5142 -0.4471 -0.4471 -0.3949 -0.3949 2.0823 2.0823 2.5249 2.5249 3.1966 3.1966 3.4828 3.4828 6.4091 6.4091 6.8881 6.8881 6.9435 6.9435 7.0939 7.0939 7.7333 7.7333 8.5427 8.5427 11.0686 11.0686 12.3348 12.3348 13.6211 13.6211 13.9784 13.9784 14.5739 14.5739 14.8071 14.8071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1266 ( 4945 PWs) bands (ev): -8.3489 -8.3489 -8.3463 -8.3463 -3.0508 -3.0508 -3.0458 -3.0458 -2.9868 -2.9868 -2.9502 -2.9502 -2.7472 -2.7472 -2.7304 -2.7304 -2.6651 -2.6651 -2.6240 -2.6240 -0.9775 -0.9775 -0.9441 -0.9441 -0.8656 -0.8656 -0.8461 -0.8461 -0.7962 -0.7962 -0.7346 -0.7346 -0.6454 -0.6454 -0.6270 -0.6270 -0.5448 -0.5448 -0.5146 -0.5146 -0.4489 -0.4489 -0.3950 -0.3950 2.1375 2.1375 2.4365 2.4365 3.2442 3.2442 3.4681 3.4681 6.5948 6.5948 6.6956 6.6956 6.9454 6.9454 6.9665 6.9665 8.0852 8.0852 8.2920 8.2920 11.4287 11.4287 11.7746 11.7746 13.9307 13.9307 14.0996 14.0996 14.3712 14.3712 14.7250 14.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3607-0.0447 ( 4924 PWs) bands (ev): -8.2554 -8.2554 -8.2530 -8.2530 -3.0372 -3.0372 -3.0280 -3.0280 -2.9718 -2.9718 -2.9269 -2.9269 -2.7279 -2.7279 -2.7092 -2.7092 -2.6112 -2.6112 -2.5603 -2.5603 -0.9743 -0.9743 -0.9370 -0.9370 -0.8584 -0.8584 -0.8102 -0.8102 -0.7733 -0.7733 -0.7005 -0.7005 -0.6139 -0.6139 -0.5755 -0.5755 -0.5042 -0.5042 -0.4615 -0.4615 -0.3894 -0.3894 -0.3049 -0.3049 2.8367 2.8367 3.0593 3.0593 3.4861 3.4861 3.8917 3.8917 6.3904 6.3904 6.4659 6.4659 6.6689 6.6689 7.4204 7.4204 7.7311 7.7311 8.3608 8.3608 11.3681 11.3681 11.7854 11.7854 11.9742 11.9742 12.6313 12.6313 13.0953 13.0953 14.3959 14.3959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3607 0.0484 ( 4936 PWs) bands (ev): -8.2553 -8.2553 -8.2531 -8.2531 -3.0372 -3.0372 -3.0280 -3.0280 -2.9718 -2.9718 -2.9269 -2.9269 -2.7280 -2.7280 -2.7091 -2.7091 -2.6111 -2.6111 -2.5604 -2.5604 -0.9740 -0.9740 -0.9371 -0.9371 -0.8570 -0.8570 -0.8125 -0.8125 -0.7740 -0.7740 -0.7005 -0.7005 -0.6146 -0.6146 -0.5739 -0.5739 -0.5026 -0.5026 -0.4616 -0.4616 -0.3903 -0.3903 -0.3049 -0.3049 2.8314 2.8314 3.1278 3.1278 3.3338 3.3338 4.0086 4.0086 6.2789 6.2789 6.5007 6.5007 6.6812 6.6812 7.3465 7.3465 7.9547 7.9547 8.2494 8.2494 11.3560 11.3560 11.7218 11.7218 12.1751 12.1751 12.6241 12.6241 12.9619 12.9619 14.1368 14.1368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3607-0.1378 ( 4932 PWs) bands (ev): -8.2553 -8.2553 -8.2531 -8.2531 -3.0372 -3.0372 -3.0280 -3.0280 -2.9719 -2.9719 -2.9268 -2.9268 -2.7279 -2.7279 -2.7092 -2.7092 -2.6112 -2.6112 -2.5604 -2.5604 -0.9744 -0.9744 -0.9372 -0.9372 -0.8585 -0.8585 -0.8098 -0.8098 -0.7735 -0.7735 -0.7003 -0.7003 -0.6137 -0.6137 -0.5746 -0.5746 -0.5039 -0.5039 -0.4604 -0.4604 -0.3924 -0.3924 -0.3048 -0.3048 2.8396 2.8396 3.0415 3.0415 3.5677 3.5677 3.8120 3.8120 6.3688 6.3688 6.5117 6.5117 6.8821 6.8821 7.0223 7.0223 7.9153 7.9153 8.3656 8.3656 11.3166 11.3166 11.7229 11.7229 12.0726 12.0726 12.5553 12.5553 13.5284 13.5284 13.7444 13.7444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6485 0.0335 ( 4946 PWs) bands (ev): -8.1897 -8.1897 -8.1879 -8.1879 -3.0318 -3.0318 -3.0277 -3.0277 -2.9514 -2.9514 -2.9255 -2.9255 -2.7187 -2.7187 -2.7021 -2.7021 -2.5517 -2.5517 -2.5190 -2.5190 -0.9981 -0.9981 -0.9501 -0.9501 -0.8481 -0.8481 -0.8005 -0.8005 -0.7304 -0.7304 -0.6767 -0.6767 -0.5924 -0.5924 -0.5579 -0.5579 -0.4436 -0.4436 -0.3909 -0.3909 -0.3228 -0.3228 -0.2500 -0.2500 3.1033 3.1033 3.2444 3.2444 4.6724 4.6724 4.8545 4.8545 5.8803 5.8803 5.9625 5.9625 6.7713 6.7713 7.0910 7.0910 8.0948 8.0948 8.2724 8.2724 9.8887 9.8887 10.0650 10.0650 11.5413 11.5413 11.8165 11.8165 13.4384 13.4384 13.8019 13.8019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6485 0.1266 ( 4944 PWs) bands (ev): -8.1897 -8.1897 -8.1879 -8.1879 -3.0318 -3.0318 -3.0277 -3.0277 -2.9511 -2.9511 -2.9257 -2.9257 -2.7188 -2.7188 -2.7021 -2.7021 -2.5515 -2.5515 -2.5191 -2.5191 -0.9975 -0.9975 -0.9500 -0.9500 -0.8437 -0.8437 -0.8078 -0.8078 -0.7296 -0.7296 -0.6770 -0.6770 -0.5951 -0.5951 -0.5547 -0.5547 -0.4376 -0.4376 -0.3953 -0.3953 -0.3231 -0.3231 -0.2499 -0.2499 3.0968 3.0968 3.2653 3.2653 4.4785 4.4785 5.0786 5.0786 5.8341 5.8341 5.9939 5.9939 6.8477 6.8477 7.0919 7.0919 7.6651 7.6651 8.6068 8.6068 9.6387 9.6387 10.5188 10.5188 11.3437 11.3437 11.7531 11.7531 13.5244 13.5244 13.7507 13.7508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6485-0.0596 ( 4950 PWs) bands (ev): -8.1897 -8.1897 -8.1879 -8.1879 -3.0318 -3.0318 -3.0277 -3.0277 -2.9513 -2.9513 -2.9255 -2.9255 -2.7188 -2.7188 -2.7021 -2.7021 -2.5514 -2.5514 -2.5191 -2.5191 -0.9975 -0.9975 -0.9504 -0.9504 -0.8445 -0.8445 -0.8062 -0.8062 -0.7298 -0.7298 -0.6762 -0.6762 -0.5948 -0.5948 -0.5562 -0.5562 -0.4371 -0.4371 -0.3930 -0.3930 -0.3268 -0.3268 -0.2489 -0.2489 3.1344 3.1344 3.2111 3.2111 4.5756 4.5756 4.9909 4.9909 5.7997 5.7997 6.0102 6.0102 6.8022 6.8022 7.2010 7.2010 7.6204 7.6204 8.6558 8.6558 9.6172 9.6172 10.5122 10.5122 11.1939 11.1939 11.8535 11.8535 13.5246 13.5246 14.0882 14.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5043 0.0224 ( 4943 PWs) bands (ev): -8.1900 -8.1900 -8.1879 -8.1879 -3.0341 -3.0341 -3.0275 -3.0275 -2.9455 -2.9455 -2.9266 -2.9266 -2.7176 -2.7176 -2.6995 -2.6995 -2.5588 -2.5588 -2.5213 -2.5213 -0.9946 -0.9946 -0.9498 -0.9498 -0.8467 -0.8467 -0.8041 -0.8041 -0.7316 -0.7316 -0.6753 -0.6753 -0.5995 -0.5995 -0.5601 -0.5601 -0.4359 -0.4359 -0.3777 -0.3777 -0.3338 -0.3338 -0.2587 -0.2587 3.1034 3.1034 3.2752 3.2752 4.5583 4.5583 4.9276 4.9276 5.9226 5.9226 5.9711 5.9711 6.8029 6.8029 7.0498 7.0498 7.9759 7.9759 8.3342 8.3342 9.8363 9.8363 10.2050 10.2050 11.5924 11.5924 11.7213 11.7213 13.4373 13.4373 13.6623 13.6623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5043 0.1155 ( 4942 PWs) bands (ev): -8.1900 -8.1900 -8.1879 -8.1879 -3.0341 -3.0341 -3.0275 -3.0275 -2.9456 -2.9456 -2.9265 -2.9265 -2.7175 -2.7175 -2.6996 -2.6996 -2.5587 -2.5587 -2.5214 -2.5214 -0.9942 -0.9942 -0.9501 -0.9501 -0.8465 -0.8465 -0.8059 -0.8059 -0.7294 -0.7294 -0.6746 -0.6746 -0.6019 -0.6019 -0.5593 -0.5593 -0.4323 -0.4323 -0.3800 -0.3800 -0.3360 -0.3360 -0.2576 -0.2576 3.1427 3.1427 3.2219 3.2219 4.6391 4.6391 4.8706 4.8706 5.8554 5.8554 6.0108 6.0108 6.7897 6.7897 7.1274 7.1274 7.7854 7.7854 8.5374 8.5374 9.6997 9.6997 10.3711 10.3711 11.3347 11.3347 11.8166 11.8166 13.4431 13.4431 13.8531 13.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5043-0.0708 ( 4952 PWs) bands (ev): -8.1900 -8.1900 -8.1880 -8.1880 -3.0341 -3.0341 -3.0275 -3.0275 -2.9454 -2.9454 -2.9268 -2.9268 -2.7177 -2.7177 -2.6995 -2.6995 -2.5586 -2.5586 -2.5214 -2.5214 -0.9938 -0.9938 -0.9502 -0.9502 -0.8420 -0.8420 -0.8114 -0.8114 -0.7314 -0.7314 -0.6737 -0.6737 -0.6021 -0.6021 -0.5589 -0.5589 -0.4285 -0.4285 -0.3795 -0.3795 -0.3391 -0.3391 -0.2572 -0.2572 3.1192 3.1192 3.2626 3.2626 4.4604 4.4604 5.0719 5.0719 5.8320 5.8320 6.0207 6.0207 6.8434 6.8434 7.1659 7.1659 7.5363 7.5363 8.6544 8.6544 9.6111 9.6111 10.6795 10.6795 11.1810 11.1810 11.7600 11.7600 13.4982 13.4982 13.8593 13.8594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3601 0.0112 ( 4937 PWs) bands (ev): -8.2558 -8.2558 -8.2535 -8.2535 -3.0427 -3.0427 -3.0297 -3.0297 -2.9622 -2.9622 -2.9232 -2.9232 -2.7212 -2.7212 -2.7046 -2.7046 -2.6279 -2.6279 -2.5677 -2.5677 -0.9741 -0.9741 -0.9357 -0.9357 -0.8537 -0.8537 -0.8113 -0.8113 -0.7750 -0.7750 -0.6933 -0.6933 -0.6240 -0.6240 -0.5815 -0.5815 -0.4878 -0.4878 -0.4571 -0.4571 -0.4077 -0.4077 -0.3147 -0.3147 2.8267 2.8267 3.1175 3.1175 3.4010 3.4010 3.9736 3.9736 6.3280 6.3280 6.4654 6.4654 6.6610 6.6610 7.4911 7.4911 7.7525 7.7525 8.2971 8.2971 11.4138 11.4138 11.8465 11.8465 11.9514 11.9514 12.6605 12.6605 12.9438 12.9438 14.2327 14.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3601 0.1043 ( 4930 PWs) bands (ev): -8.2558 -8.2558 -8.2535 -8.2535 -3.0427 -3.0427 -3.0297 -3.0297 -2.9623 -2.9623 -2.9231 -2.9231 -2.7211 -2.7211 -2.7047 -2.7047 -2.6279 -2.6279 -2.5678 -2.5678 -0.9743 -0.9743 -0.9360 -0.9360 -0.8553 -0.8553 -0.8096 -0.8096 -0.7735 -0.7735 -0.6927 -0.6927 -0.6244 -0.6244 -0.5815 -0.5815 -0.4880 -0.4880 -0.4570 -0.4570 -0.4098 -0.4098 -0.3143 -0.3143 2.8325 2.8325 3.0575 3.0575 3.6243 3.6243 3.7702 3.7702 6.3885 6.3885 6.4898 6.4898 6.8164 6.8164 7.1416 7.1416 7.8425 7.8425 8.3639 8.3639 11.3731 11.3731 11.6768 11.6768 12.1282 12.1282 12.5184 12.5184 13.4202 13.4202 13.8681 13.8681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3601-0.0819 ( 4931 PWs) bands (ev): -8.2557 -8.2557 -8.2535 -8.2535 -3.0427 -3.0427 -3.0297 -3.0297 -2.9624 -2.9624 -2.9231 -2.9231 -2.7213 -2.7213 -2.7046 -2.7046 -2.6278 -2.6278 -2.5678 -2.5678 -0.9741 -0.9741 -0.9359 -0.9359 -0.8537 -0.8537 -0.8114 -0.8114 -0.7753 -0.7753 -0.6928 -0.6928 -0.6242 -0.6242 -0.5811 -0.5811 -0.4853 -0.4853 -0.4568 -0.4568 -0.4116 -0.4116 -0.3140 -0.3140 2.8285 2.8285 3.1113 3.1113 3.4105 3.4105 3.9670 3.9670 6.2951 6.2951 6.4896 6.4896 6.7612 6.7612 7.2269 7.2269 7.9952 7.9952 8.2388 8.2388 11.3678 11.3678 11.7479 11.7479 12.1418 12.1418 12.6105 12.6105 13.0568 13.0568 13.8915 13.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2160 0.0000 ( 4943 PWs) bands (ev): -8.3495 -8.3495 -8.3467 -8.3467 -3.0588 -3.0588 -3.0465 -3.0465 -2.9802 -2.9802 -2.9431 -2.9431 -2.7375 -2.7375 -2.7311 -2.7311 -2.6774 -2.6774 -2.6315 -2.6315 -0.9857 -0.9857 -0.9466 -0.9466 -0.8618 -0.8618 -0.8379 -0.8379 -0.7878 -0.7878 -0.7303 -0.7303 -0.6495 -0.6495 -0.6246 -0.6246 -0.5516 -0.5516 -0.5146 -0.5146 -0.4619 -0.4619 -0.3960 -0.3960 2.0446 2.0446 2.6008 2.6008 3.1233 3.1233 3.5390 3.5390 6.3854 6.3854 6.8800 6.8800 6.9335 6.9335 7.3578 7.3578 7.4389 7.4389 8.6342 8.6342 10.9152 10.9152 12.7333 12.7333 13.3135 13.3135 13.9119 13.9119 14.6983 14.6983 14.8202 14.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2160 0.0931 ( 4935 PWs) bands (ev): -8.3491 -8.3491 -8.3471 -8.3471 -3.0588 -3.0588 -3.0465 -3.0465 -2.9802 -2.9802 -2.9432 -2.9432 -2.7374 -2.7374 -2.7312 -2.7312 -2.6775 -2.6775 -2.6315 -2.6315 -0.9856 -0.9856 -0.9467 -0.9467 -0.8625 -0.8625 -0.8368 -0.8368 -0.7880 -0.7880 -0.7294 -0.7294 -0.6506 -0.6506 -0.6241 -0.6241 -0.5507 -0.5507 -0.5150 -0.5150 -0.4633 -0.4633 -0.3963 -0.3963 2.1011 2.1011 2.4871 2.4871 3.2009 3.2009 3.5191 3.5191 6.5035 6.5035 6.8217 6.8217 6.9309 6.9309 6.9938 6.9938 7.9175 7.9175 8.4139 8.4139 11.2335 11.2335 12.0207 12.0207 13.8843 13.8843 14.0534 14.0534 14.4424 14.4424 14.6313 14.6313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2160-0.0931 ( 4935 PWs) bands (ev): -8.3491 -8.3491 -8.3471 -8.3471 -3.0588 -3.0588 -3.0465 -3.0465 -2.9802 -2.9802 -2.9432 -2.9432 -2.7374 -2.7374 -2.7312 -2.7312 -2.6775 -2.6775 -2.6315 -2.6315 -0.9856 -0.9856 -0.9467 -0.9467 -0.8625 -0.8625 -0.8368 -0.8368 -0.7880 -0.7880 -0.7294 -0.7294 -0.6506 -0.6506 -0.6241 -0.6241 -0.5507 -0.5507 -0.5150 -0.5150 -0.4633 -0.4633 -0.3963 -0.3963 2.1011 2.1011 2.4871 2.4871 3.2009 3.2009 3.5191 3.5191 6.5035 6.5035 6.8217 6.8217 6.9309 6.9309 6.9938 6.9938 7.9175 7.9175 8.4139 8.4139 11.2335 11.2335 12.0207 12.0207 13.8843 13.8843 14.0534 14.0534 14.4424 14.4424 14.6313 14.6313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1436-0.0224 ( 4933 PWs) bands (ev): -8.3217 -8.3217 -8.3192 -8.3192 -3.0569 -3.0569 -3.0449 -3.0449 -2.9738 -2.9738 -2.9342 -2.9342 -2.7439 -2.7439 -2.7244 -2.7244 -2.6556 -2.6556 -2.6078 -2.6078 -0.9797 -0.9797 -0.9565 -0.9565 -0.8578 -0.8578 -0.8118 -0.8118 -0.7840 -0.7840 -0.7201 -0.7201 -0.6426 -0.6426 -0.6297 -0.6297 -0.5216 -0.5216 -0.4838 -0.4838 -0.4287 -0.4287 -0.3931 -0.3931 2.2816 2.2816 2.7094 2.7094 3.2647 3.2647 3.5293 3.5293 6.2927 6.2927 6.9381 6.9381 6.9733 6.9733 7.2186 7.2186 7.5526 7.5526 8.5481 8.5481 11.1300 11.1300 12.2733 12.2733 12.8278 12.8278 13.3243 13.3243 14.1463 14.1463 14.5186 14.5186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1436 0.0708 ( 4922 PWs) bands (ev): -8.3215 -8.3215 -8.3194 -8.3194 -3.0570 -3.0570 -3.0449 -3.0449 -2.9740 -2.9740 -2.9340 -2.9340 -2.7440 -2.7440 -2.7243 -2.7243 -2.6555 -2.6555 -2.6079 -2.6079 -0.9799 -0.9799 -0.9566 -0.9566 -0.8588 -0.8588 -0.8107 -0.8107 -0.7836 -0.7836 -0.7205 -0.7205 -0.6445 -0.6445 -0.6269 -0.6269 -0.5201 -0.5201 -0.4845 -0.4845 -0.4301 -0.4301 -0.3931 -0.3931 2.3004 2.3004 2.6659 2.6659 3.2766 3.2766 3.5527 3.5527 6.2542 6.2542 6.9500 6.9500 6.9770 6.9770 7.0970 7.0970 7.8628 7.8628 8.3237 8.3237 11.5050 11.5050 11.8921 11.8921 12.7546 12.7546 13.4830 13.4830 13.9993 13.9993 14.2996 14.2996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1436-0.1155 ( 4932 PWs) bands (ev): -8.3215 -8.3215 -8.3194 -8.3194 -3.0570 -3.0570 -3.0449 -3.0449 -2.9738 -2.9738 -2.9342 -2.9342 -2.7439 -2.7439 -2.7243 -2.7243 -2.6556 -2.6556 -2.6078 -2.6078 -0.9798 -0.9798 -0.9567 -0.9567 -0.8591 -0.8591 -0.8096 -0.8096 -0.7838 -0.7838 -0.7199 -0.7199 -0.6446 -0.6446 -0.6269 -0.6269 -0.5215 -0.5215 -0.4844 -0.4844 -0.4310 -0.4310 -0.3929 -0.3929 2.3287 2.3287 2.6489 2.6489 3.2467 3.2467 3.5570 3.5570 6.5451 6.5451 6.6711 6.6711 6.9644 6.9644 6.9940 6.9940 7.9427 7.9427 8.4115 8.4115 11.1729 11.1729 12.0424 12.0424 13.0614 13.0614 13.6028 13.6028 13.8085 13.8085 14.2062 14.2062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0005-0.0335 ( 4940 PWs) bands (ev): -8.3492 -8.3492 -8.3459 -8.3459 -3.0508 -3.0508 -3.0458 -3.0458 -2.9868 -2.9868 -2.9501 -2.9501 -2.7472 -2.7472 -2.7304 -2.7304 -2.6650 -2.6650 -2.6240 -2.6240 -0.9777 -0.9777 -0.9439 -0.9439 -0.8646 -0.8646 -0.8473 -0.8473 -0.7963 -0.7963 -0.7353 -0.7353 -0.6441 -0.6441 -0.6278 -0.6278 -0.5464 -0.5464 -0.5136 -0.5136 -0.4471 -0.4471 -0.3946 -0.3946 2.0601 2.0601 2.5733 2.5733 3.1539 3.1539 3.4986 3.4986 6.3821 6.3821 6.8971 6.8971 6.9446 6.9446 7.2019 7.2019 7.5874 7.5874 8.6197 8.6197 10.9673 10.9673 12.5532 12.5532 13.4303 13.4303 13.9481 13.9481 14.6592 14.6592 14.9229 14.9229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0005 0.0596 ( 4946 PWs) bands (ev): -8.3491 -8.3491 -8.3460 -8.3460 -3.0508 -3.0508 -3.0458 -3.0458 -2.9868 -2.9868 -2.9501 -2.9501 -2.7472 -2.7472 -2.7304 -2.7304 -2.6650 -2.6650 -2.6240 -2.6240 -0.9775 -0.9775 -0.9441 -0.9441 -0.8650 -0.8650 -0.8467 -0.8467 -0.7966 -0.7966 -0.7349 -0.7349 -0.6449 -0.6449 -0.6273 -0.6273 -0.5458 -0.5458 -0.5142 -0.5142 -0.4471 -0.4471 -0.3949 -0.3949 2.0823 2.0823 2.5249 2.5249 3.1966 3.1966 3.4828 3.4828 6.4091 6.4091 6.8881 6.8881 6.9435 6.9435 7.0939 7.0939 7.7333 7.7333 8.5427 8.5427 11.0686 11.0686 12.3348 12.3348 13.6211 13.6211 13.9784 13.9784 14.5739 14.5739 14.8071 14.8071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0005-0.1266 ( 4945 PWs) bands (ev): -8.3489 -8.3489 -8.3463 -8.3463 -3.0508 -3.0508 -3.0458 -3.0458 -2.9868 -2.9868 -2.9502 -2.9502 -2.7472 -2.7472 -2.7304 -2.7304 -2.6651 -2.6651 -2.6240 -2.6240 -0.9775 -0.9775 -0.9441 -0.9441 -0.8656 -0.8656 -0.8461 -0.8461 -0.7962 -0.7962 -0.7346 -0.7346 -0.6454 -0.6454 -0.6270 -0.6270 -0.5448 -0.5448 -0.5146 -0.5146 -0.4489 -0.4489 -0.3950 -0.3950 2.1375 2.1375 2.4365 2.4365 3.2442 3.2442 3.4681 3.4681 6.5948 6.5948 6.6956 6.6956 6.9454 6.9454 6.9665 6.9665 8.0852 8.0852 8.2920 8.2920 11.4287 11.4287 11.7746 11.7746 13.9307 13.9307 14.0996 14.0996 14.3712 14.3712 14.7250 14.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1447-0.0447 ( 4926 PWs) bands (ev): -8.3214 -8.3214 -8.3181 -8.3181 -3.0486 -3.0486 -3.0416 -3.0416 -2.9797 -2.9797 -2.9455 -2.9455 -2.7484 -2.7484 -2.7278 -2.7278 -2.6449 -2.6449 -2.5963 -2.5963 -0.9723 -0.9723 -0.9532 -0.9532 -0.8608 -0.8608 -0.8187 -0.8187 -0.7922 -0.7922 -0.7297 -0.7297 -0.6405 -0.6405 -0.6305 -0.6305 -0.5165 -0.5165 -0.4745 -0.4745 -0.4207 -0.4207 -0.3867 -0.3867 2.2987 2.2987 2.6743 2.6743 3.3216 3.3216 3.4721 3.4721 6.2213 6.2213 6.9664 6.9664 6.9743 6.9743 7.1907 7.1907 7.6942 7.6942 8.4445 8.4445 11.3735 11.3735 12.0567 12.0567 12.6570 12.6570 13.5986 13.5986 14.0767 14.0767 14.4421 14.4421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1447 0.0484 ( 4941 PWs) bands (ev): -8.3214 -8.3214 -8.3180 -8.3180 -3.0486 -3.0486 -3.0416 -3.0416 -2.9794 -2.9794 -2.9458 -2.9458 -2.7484 -2.7484 -2.7279 -2.7279 -2.6450 -2.6450 -2.5962 -2.5962 -0.9719 -0.9719 -0.9532 -0.9532 -0.8604 -0.8604 -0.8189 -0.8189 -0.7926 -0.7926 -0.7290 -0.7290 -0.6395 -0.6395 -0.6320 -0.6320 -0.5190 -0.5190 -0.4740 -0.4740 -0.4193 -0.4193 -0.3871 -0.3871 2.3127 2.3127 2.6714 2.6714 3.3045 3.3045 3.4653 3.4653 6.3386 6.3386 6.9293 6.9293 6.9789 6.9789 7.0694 7.0694 7.6651 7.6651 8.5659 8.5659 11.1044 11.1044 12.2131 12.2131 12.9602 12.9602 13.4709 13.4709 13.9767 13.9767 14.5119 14.5119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1447-0.1378 ( 4928 PWs) bands (ev): -8.3212 -8.3212 -8.3182 -8.3182 -3.0486 -3.0486 -3.0416 -3.0416 -2.9796 -2.9796 -2.9456 -2.9456 -2.7484 -2.7484 -2.7278 -2.7278 -2.6451 -2.6451 -2.5962 -2.5962 -0.9722 -0.9722 -0.9535 -0.9535 -0.8621 -0.8621 -0.8161 -0.8161 -0.7921 -0.7921 -0.7295 -0.7295 -0.6420 -0.6420 -0.6288 -0.6288 -0.5172 -0.5172 -0.4748 -0.4748 -0.4230 -0.4230 -0.3863 -0.3863 2.3542 2.3542 2.6128 2.6128 3.3029 3.3029 3.4851 3.4851 6.4749 6.4749 6.7205 6.7205 6.9678 6.9678 6.9898 6.9898 8.0685 8.0685 8.2981 8.2981 11.2758 11.2758 11.9990 11.9990 12.9498 12.9498 13.6451 13.6451 13.9231 13.9231 14.1888 14.1888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2889-0.0559 ( 4937 PWs) bands (ev): -8.2551 -8.2551 -8.2523 -8.2523 -3.0318 -3.0318 -3.0242 -3.0242 -2.9774 -2.9774 -2.9342 -2.9342 -2.7317 -2.7317 -2.7105 -2.7105 -2.6045 -2.6045 -2.5519 -2.5519 -0.9706 -0.9706 -0.9362 -0.9362 -0.8552 -0.8552 -0.8166 -0.8166 -0.7829 -0.7829 -0.6979 -0.6979 -0.6188 -0.6188 -0.5878 -0.5878 -0.4881 -0.4881 -0.4445 -0.4445 -0.3926 -0.3926 -0.3022 -0.3022 2.8505 2.8505 3.0826 3.0826 3.3706 3.3706 3.9664 3.9664 6.2894 6.2894 6.5113 6.5113 6.6889 6.6889 7.3025 7.3025 7.9841 7.9841 8.2697 8.2697 11.3136 11.3136 11.6579 11.6579 12.2705 12.2705 12.6051 12.6051 13.1134 13.1134 14.0442 14.0442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2889 0.0372 ( 4928 PWs) bands (ev): -8.2551 -8.2551 -8.2523 -8.2523 -3.0318 -3.0318 -3.0241 -3.0241 -2.9773 -2.9773 -2.9343 -2.9343 -2.7317 -2.7317 -2.7106 -2.7106 -2.6045 -2.6045 -2.5518 -2.5518 -0.9706 -0.9706 -0.9360 -0.9360 -0.8563 -0.8563 -0.8156 -0.8156 -0.7823 -0.7823 -0.6974 -0.6974 -0.6185 -0.6185 -0.5888 -0.5888 -0.4906 -0.4906 -0.4445 -0.4445 -0.3901 -0.3901 -0.3027 -0.3027 2.8496 2.8496 3.0696 3.0696 3.4234 3.4234 3.9106 3.9106 6.3713 6.3713 6.4810 6.4810 6.6562 6.6562 7.4481 7.4481 7.7363 7.7363 8.3549 8.3549 11.3230 11.3230 11.8601 11.8601 11.9510 11.9510 12.7107 12.7107 13.1231 13.1231 14.2954 14.2954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2889-0.1490 ( 4932 PWs) bands (ev): -8.2550 -8.2550 -8.2523 -8.2523 -3.0318 -3.0318 -3.0241 -3.0241 -2.9775 -2.9775 -2.9341 -2.9341 -2.7317 -2.7317 -2.7106 -2.7106 -2.6046 -2.6046 -2.5519 -2.5519 -0.9709 -0.9709 -0.9362 -0.9362 -0.8569 -0.8569 -0.8143 -0.8143 -0.7819 -0.7819 -0.6972 -0.6972 -0.6188 -0.6188 -0.5881 -0.5881 -0.4901 -0.4901 -0.4436 -0.4436 -0.3935 -0.3935 -0.3024 -0.3024 2.8601 2.8601 3.0157 3.0157 3.6293 3.6293 3.7257 3.7257 6.3878 6.3878 6.5098 6.5098 6.8696 6.8696 7.0261 7.0261 7.9487 7.9487 8.3435 8.3435 11.3297 11.3297 11.6467 11.6467 12.1177 12.1177 12.6394 12.6394 13.5389 13.5389 13.7686 13.7686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7203 0.0224 ( 4947 PWs) bands (ev): -8.1898 -8.1898 -8.1873 -8.1873 -3.0086 -3.0086 -3.0026 -3.0026 -2.9743 -2.9743 -2.9299 -2.9299 -2.7112 -2.7112 -2.6841 -2.6841 -2.5617 -2.5617 -2.5182 -2.5182 -0.9673 -0.9673 -0.9017 -0.9017 -0.8469 -0.8469 -0.8191 -0.8191 -0.7736 -0.7736 -0.7183 -0.7183 -0.5656 -0.5656 -0.5266 -0.5266 -0.4860 -0.4860 -0.4434 -0.4434 -0.3299 -0.3299 -0.2392 -0.2392 3.2410 3.2410 3.4209 3.4209 4.2336 4.2336 4.5628 4.5628 5.7430 5.7430 5.8685 5.8685 7.1277 7.1277 7.4793 7.4793 7.8948 7.8948 8.3935 8.3935 10.5602 10.5602 10.8553 10.8553 11.6958 11.6958 11.9415 11.9415 12.7739 12.7739 13.4661 13.4661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7203 0.1155 ( 4948 PWs) bands (ev): -8.1898 -8.1898 -8.1873 -8.1873 -3.0085 -3.0085 -3.0027 -3.0027 -2.9742 -2.9742 -2.9298 -2.9298 -2.7112 -2.7112 -2.6840 -2.6840 -2.5617 -2.5617 -2.5181 -2.5181 -0.9672 -0.9672 -0.9010 -0.9010 -0.8482 -0.8482 -0.8195 -0.8195 -0.7734 -0.7734 -0.7172 -0.7172 -0.5661 -0.5661 -0.5274 -0.5274 -0.4850 -0.4850 -0.4445 -0.4445 -0.3283 -0.3283 -0.2398 -0.2398 3.2205 3.2205 3.4660 3.4660 4.1571 4.1571 4.6111 4.6111 5.7470 5.7470 5.8859 5.8859 7.1198 7.1198 7.4786 7.4786 7.8564 7.8564 8.4139 8.4139 10.5534 10.5534 10.8689 10.8689 11.6713 11.6713 12.0506 12.0506 12.7234 12.7234 13.4091 13.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7203-0.0708 ( 4943 PWs) bands (ev): -8.1898 -8.1898 -8.1873 -8.1873 -3.0085 -3.0085 -3.0026 -3.0026 -2.9743 -2.9743 -2.9298 -2.9298 -2.7113 -2.7113 -2.6841 -2.6841 -2.5617 -2.5617 -2.5182 -2.5182 -0.9675 -0.9675 -0.9022 -0.9022 -0.8444 -0.8444 -0.8209 -0.8209 -0.7736 -0.7736 -0.7187 -0.7187 -0.5647 -0.5647 -0.5261 -0.5261 -0.4868 -0.4868 -0.4426 -0.4426 -0.3312 -0.3312 -0.2390 -0.2390 3.2778 3.2778 3.3637 3.3637 4.3491 4.3491 4.4670 4.4670 5.7718 5.7718 5.8213 5.8213 7.1439 7.1439 7.5086 7.5086 7.9010 7.9010 8.3600 8.3600 10.5777 10.5777 10.8071 10.8071 11.6691 11.6691 11.9855 11.9855 12.8590 12.8590 13.4418 13.4418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5761 0.0112 ( 4953 PWs) bands (ev): -8.1635 -8.1635 -8.1606 -8.1606 -3.0059 -3.0059 -2.9992 -2.9992 -2.9550 -2.9550 -2.9294 -2.9294 -2.7047 -2.7047 -2.6688 -2.6688 -2.5429 -2.5429 -2.5138 -2.5138 -0.9699 -0.9699 -0.8710 -0.8710 -0.8501 -0.8501 -0.8022 -0.8022 -0.7795 -0.7795 -0.7379 -0.7379 -0.5562 -0.5562 -0.5079 -0.5079 -0.4730 -0.4730 -0.4282 -0.4282 -0.2968 -0.2968 -0.2395 -0.2395 3.5490 3.5490 3.6690 3.6690 4.4514 4.4514 4.5392 4.5392 5.8771 5.8771 6.0464 6.0464 6.9101 6.9101 7.4893 7.4893 7.9812 7.9812 8.3231 8.3231 10.2208 10.2208 10.7475 10.7475 10.9466 10.9466 11.7229 11.7229 12.1326 12.1326 12.7877 12.7877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5761 0.1043 ( 4943 PWs) bands (ev): -8.1635 -8.1635 -8.1606 -8.1606 -3.0058 -3.0058 -2.9992 -2.9992 -2.9551 -2.9551 -2.9294 -2.9294 -2.7047 -2.7047 -2.6688 -2.6688 -2.5428 -2.5428 -2.5139 -2.5139 -0.9697 -0.9697 -0.8711 -0.8711 -0.8490 -0.8490 -0.8067 -0.8067 -0.7761 -0.7761 -0.7384 -0.7384 -0.5570 -0.5570 -0.5069 -0.5069 -0.4719 -0.4719 -0.4289 -0.4289 -0.2977 -0.2977 -0.2390 -0.2390 3.5540 3.5540 3.6647 3.6647 4.4524 4.4524 4.5346 4.5346 5.8842 5.8842 6.0356 6.0356 6.9397 6.9397 7.4719 7.4719 8.0208 8.0208 8.2614 8.2614 10.2144 10.2144 10.7486 10.7486 11.0147 11.0147 11.7014 11.7014 12.0754 12.0754 12.7918 12.7918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5761-0.0819 ( 4955 PWs) bands (ev): -8.1635 -8.1635 -8.1606 -8.1606 -3.0057 -3.0057 -2.9992 -2.9992 -2.9550 -2.9550 -2.9295 -2.9295 -2.7048 -2.7048 -2.6688 -2.6688 -2.5427 -2.5427 -2.5139 -2.5139 -0.9695 -0.9695 -0.8727 -0.8727 -0.8451 -0.8451 -0.8086 -0.8086 -0.7772 -0.7772 -0.7386 -0.7386 -0.5593 -0.5593 -0.5055 -0.5055 -0.4695 -0.4695 -0.4278 -0.4278 -0.3014 -0.3014 -0.2375 -0.2375 3.5647 3.5647 3.6552 3.6552 4.4736 4.4736 4.5029 4.5029 5.9360 5.9360 5.9868 5.9868 6.9916 6.9916 7.4715 7.4715 8.0395 8.0395 8.1453 8.1453 10.2781 10.2781 10.7441 10.7441 11.1457 11.1457 11.5860 11.5860 12.0131 12.0131 12.9503 12.9503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4320 0.0000 ( 4943 PWs) bands (ev): -8.1906 -8.1906 -8.1877 -8.1877 -3.0180 -3.0180 -3.0082 -3.0082 -2.9552 -2.9552 -2.9262 -2.9262 -2.7026 -2.7026 -2.6804 -2.6804 -2.5777 -2.5777 -2.5322 -2.5322 -0.9639 -0.9639 -0.8959 -0.8959 -0.8488 -0.8488 -0.8220 -0.8220 -0.7749 -0.7749 -0.7109 -0.7109 -0.5799 -0.5799 -0.5267 -0.5267 -0.4805 -0.4805 -0.4393 -0.4393 -0.3417 -0.3417 -0.2526 -0.2526 3.2412 3.2412 3.5157 3.5157 4.1299 4.1299 4.5949 4.5949 5.7419 5.7419 5.9004 5.9004 7.1278 7.1278 7.4681 7.4681 7.8334 7.8334 8.3940 8.3940 10.6099 10.6099 10.9978 10.9978 11.7258 11.7258 11.8428 11.8428 12.5267 12.5267 13.2794 13.2794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4320 0.0931 ( 4945 PWs) bands (ev): -8.1906 -8.1906 -8.1877 -8.1877 -3.0179 -3.0179 -3.0082 -3.0082 -2.9553 -2.9553 -2.9262 -2.9262 -2.7026 -2.7026 -2.6805 -2.6805 -2.5775 -2.5775 -2.5323 -2.5323 -0.9637 -0.9637 -0.8973 -0.8973 -0.8468 -0.8468 -0.8225 -0.8225 -0.7751 -0.7751 -0.7112 -0.7112 -0.5792 -0.5792 -0.5264 -0.5264 -0.4810 -0.4810 -0.4376 -0.4376 -0.3446 -0.3446 -0.2516 -0.2516 3.2829 3.2829 3.4300 3.4300 4.2722 4.2722 4.4984 4.4984 5.7653 5.7653 5.8425 5.8425 7.1564 7.1564 7.5040 7.5040 7.8577 7.8577 8.3367 8.3367 10.6659 10.6659 10.9012 10.9012 11.6702 11.6702 11.8855 11.8855 12.6310 12.6310 13.2772 13.2772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4320-0.0931 ( 4945 PWs) bands (ev): -8.1906 -8.1906 -8.1877 -8.1877 -3.0179 -3.0179 -3.0082 -3.0082 -2.9553 -2.9553 -2.9262 -2.9262 -2.7026 -2.7026 -2.6805 -2.6805 -2.5775 -2.5775 -2.5323 -2.5323 -0.9637 -0.9637 -0.8973 -0.8973 -0.8468 -0.8468 -0.8225 -0.8225 -0.7751 -0.7751 -0.7112 -0.7112 -0.5792 -0.5792 -0.5264 -0.5264 -0.4810 -0.4810 -0.4376 -0.4376 -0.3446 -0.3446 -0.2516 -0.2516 3.2829 3.2829 3.4300 3.4300 4.2722 4.2722 4.4984 4.4984 5.7653 5.7653 5.8425 5.8425 7.1564 7.1564 7.5040 7.5040 7.8577 7.8577 8.3367 8.3367 10.6659 10.6659 10.9012 10.9012 11.6702 11.6702 11.8855 11.8855 12.6310 12.6310 13.2772 13.2772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2878-0.0112 ( 4937 PWs) bands (ev): -8.2558 -8.2558 -8.2535 -8.2535 -3.0427 -3.0427 -3.0297 -3.0297 -2.9622 -2.9622 -2.9232 -2.9232 -2.7212 -2.7212 -2.7046 -2.7046 -2.6279 -2.6279 -2.5677 -2.5677 -0.9741 -0.9741 -0.9357 -0.9357 -0.8537 -0.8537 -0.8113 -0.8113 -0.7750 -0.7750 -0.6933 -0.6933 -0.6240 -0.6240 -0.5815 -0.5815 -0.4878 -0.4878 -0.4571 -0.4571 -0.4077 -0.4077 -0.3147 -0.3147 2.8267 2.8267 3.1175 3.1175 3.4010 3.4010 3.9736 3.9736 6.3280 6.3280 6.4654 6.4654 6.6610 6.6610 7.4911 7.4911 7.7525 7.7525 8.2971 8.2971 11.4138 11.4138 11.8465 11.8465 11.9514 11.9514 12.6605 12.6605 12.9438 12.9438 14.2327 14.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2878 0.0819 ( 4931 PWs) bands (ev): -8.2557 -8.2557 -8.2535 -8.2535 -3.0427 -3.0427 -3.0297 -3.0297 -2.9624 -2.9624 -2.9231 -2.9231 -2.7213 -2.7213 -2.7046 -2.7046 -2.6278 -2.6278 -2.5678 -2.5678 -0.9741 -0.9741 -0.9359 -0.9359 -0.8537 -0.8537 -0.8114 -0.8114 -0.7753 -0.7753 -0.6928 -0.6928 -0.6242 -0.6242 -0.5811 -0.5811 -0.4853 -0.4853 -0.4568 -0.4568 -0.4116 -0.4116 -0.3140 -0.3140 2.8285 2.8285 3.1113 3.1113 3.4105 3.4105 3.9670 3.9670 6.2951 6.2951 6.4896 6.4896 6.7612 6.7612 7.2269 7.2269 7.9952 7.9952 8.2388 8.2388 11.3678 11.3678 11.7479 11.7479 12.1418 12.1418 12.6105 12.6105 13.0568 13.0568 13.8915 13.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2878-0.1043 ( 4930 PWs) bands (ev): -8.2558 -8.2558 -8.2535 -8.2535 -3.0427 -3.0427 -3.0297 -3.0297 -2.9623 -2.9623 -2.9231 -2.9231 -2.7211 -2.7211 -2.7047 -2.7047 -2.6279 -2.6279 -2.5678 -2.5678 -0.9743 -0.9743 -0.9360 -0.9360 -0.8553 -0.8553 -0.8096 -0.8096 -0.7735 -0.7735 -0.6927 -0.6927 -0.6244 -0.6244 -0.5815 -0.5815 -0.4880 -0.4880 -0.4570 -0.4570 -0.4098 -0.4098 -0.3143 -0.3143 2.8325 2.8325 3.0575 3.0575 3.6243 3.6243 3.7702 3.7702 6.3885 6.3885 6.4898 6.4898 6.8164 6.8164 7.1416 7.1416 7.8425 7.8425 8.3639 8.3639 11.3731 11.3731 11.6768 11.6768 12.1282 12.1282 12.5184 12.5184 13.4202 13.4202 13.8681 13.8681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2155-0.0335 ( 4956 PWs) bands (ev): -8.2279 -8.2279 -8.2265 -8.2265 -3.0507 -3.0507 -3.0413 -3.0413 -2.9515 -2.9515 -2.9210 -2.9210 -2.7343 -2.7343 -2.7157 -2.7157 -2.5833 -2.5833 -2.5393 -2.5393 -0.9955 -0.9955 -0.9742 -0.9742 -0.8490 -0.8490 -0.8098 -0.8098 -0.7135 -0.7135 -0.6543 -0.6543 -0.6305 -0.6305 -0.5960 -0.5960 -0.4536 -0.4536 -0.3978 -0.3978 -0.3399 -0.3399 -0.3085 -0.3085 2.9136 2.9136 3.1402 3.1402 3.7793 3.7793 4.2997 4.2997 6.4019 6.4019 6.7518 6.7518 6.7954 6.7954 7.0770 7.0770 7.6592 7.6592 7.9862 7.9862 10.3780 10.3780 10.8114 10.8114 11.6663 11.6663 12.1590 12.1590 13.0574 13.0574 14.4752 14.4752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2155 0.0596 ( 4941 PWs) bands (ev): -8.2278 -8.2278 -8.2265 -8.2265 -3.0507 -3.0507 -3.0413 -3.0413 -2.9515 -2.9515 -2.9209 -2.9209 -2.7344 -2.7344 -2.7155 -2.7155 -2.5832 -2.5832 -2.5394 -2.5394 -0.9958 -0.9958 -0.9735 -0.9735 -0.8457 -0.8457 -0.8148 -0.8148 -0.7155 -0.7155 -0.6543 -0.6543 -0.6274 -0.6274 -0.5963 -0.5963 -0.4484 -0.4484 -0.4025 -0.4025 -0.3402 -0.3402 -0.3080 -0.3080 2.9128 2.9128 3.1879 3.1879 3.6121 3.6121 4.4825 4.4825 6.3504 6.3504 6.7280 6.7280 6.8051 6.8051 6.9522 6.9522 7.5475 7.5475 8.3292 8.3292 10.1137 10.1137 11.0274 11.0274 11.6823 11.6823 12.0702 12.0702 13.2013 13.2013 14.0326 14.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2155-0.1266 ( 4951 PWs) bands (ev): -8.2279 -8.2279 -8.2264 -8.2264 -3.0507 -3.0507 -3.0413 -3.0413 -2.9518 -2.9518 -2.9207 -2.9207 -2.7344 -2.7344 -2.7155 -2.7155 -2.5832 -2.5832 -2.5395 -2.5395 -0.9963 -0.9963 -0.9736 -0.9736 -0.8501 -0.8501 -0.8086 -0.8086 -0.7142 -0.7142 -0.6544 -0.6544 -0.6274 -0.6274 -0.5976 -0.5976 -0.4489 -0.4489 -0.4038 -0.4038 -0.3415 -0.3415 -0.3065 -0.3065 2.9513 2.9513 3.0679 3.0679 3.8969 3.8969 4.2015 4.2015 6.5981 6.5981 6.7395 6.7395 6.7949 6.7949 6.9630 6.9630 7.2834 7.2834 8.4066 8.4066 10.2295 10.2295 11.0878 11.0878 11.2681 11.2681 12.1252 12.1252 13.5373 13.5373 14.1349 14.1349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0713-0.0447 ( 4924 PWs) bands (ev): -8.2554 -8.2554 -8.2530 -8.2530 -3.0372 -3.0372 -3.0280 -3.0280 -2.9718 -2.9718 -2.9269 -2.9269 -2.7279 -2.7279 -2.7092 -2.7092 -2.6112 -2.6112 -2.5603 -2.5603 -0.9743 -0.9743 -0.9370 -0.9370 -0.8584 -0.8584 -0.8102 -0.8102 -0.7733 -0.7733 -0.7005 -0.7005 -0.6139 -0.6139 -0.5755 -0.5755 -0.5042 -0.5042 -0.4615 -0.4615 -0.3894 -0.3894 -0.3049 -0.3049 2.8367 2.8367 3.0593 3.0593 3.4861 3.4861 3.8917 3.8917 6.3904 6.3904 6.4659 6.4659 6.6689 6.6689 7.4204 7.4204 7.7311 7.7311 8.3608 8.3608 11.3681 11.3681 11.7854 11.7854 11.9742 11.9742 12.6313 12.6313 13.0953 13.0953 14.3959 14.3959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0713 0.0484 ( 4936 PWs) bands (ev): -8.2553 -8.2553 -8.2531 -8.2531 -3.0372 -3.0372 -3.0280 -3.0280 -2.9718 -2.9718 -2.9269 -2.9269 -2.7280 -2.7280 -2.7091 -2.7091 -2.6111 -2.6111 -2.5604 -2.5604 -0.9740 -0.9740 -0.9371 -0.9371 -0.8570 -0.8570 -0.8125 -0.8125 -0.7740 -0.7740 -0.7005 -0.7005 -0.6146 -0.6146 -0.5739 -0.5739 -0.5026 -0.5026 -0.4616 -0.4616 -0.3903 -0.3903 -0.3049 -0.3049 2.8314 2.8314 3.1278 3.1278 3.3338 3.3338 4.0086 4.0086 6.2789 6.2789 6.5007 6.5007 6.6812 6.6812 7.3465 7.3465 7.9547 7.9547 8.2494 8.2494 11.3560 11.3560 11.7218 11.7218 12.1751 12.1751 12.6241 12.6241 12.9619 12.9619 14.1368 14.1368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0713-0.1378 ( 4932 PWs) bands (ev): -8.2553 -8.2553 -8.2531 -8.2531 -3.0372 -3.0372 -3.0280 -3.0280 -2.9719 -2.9719 -2.9268 -2.9268 -2.7279 -2.7279 -2.7092 -2.7092 -2.6112 -2.6112 -2.5604 -2.5604 -0.9744 -0.9744 -0.9372 -0.9372 -0.8585 -0.8585 -0.8098 -0.8098 -0.7735 -0.7735 -0.7003 -0.7003 -0.6137 -0.6137 -0.5746 -0.5746 -0.5039 -0.5039 -0.4604 -0.4604 -0.3924 -0.3924 -0.3048 -0.3048 2.8396 2.8396 3.0415 3.0415 3.5677 3.5677 3.8120 3.8120 6.3688 6.3688 6.5117 6.5117 6.8821 6.8821 7.0223 7.0223 7.9153 7.9153 8.3656 8.3656 11.3166 11.3166 11.7229 11.7229 12.0726 12.0726 12.5553 12.5553 13.5284 13.5284 13.7444 13.7444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0729-0.0559 ( 4937 PWs) bands (ev): -8.2551 -8.2551 -8.2523 -8.2523 -3.0318 -3.0318 -3.0242 -3.0242 -2.9774 -2.9774 -2.9342 -2.9342 -2.7317 -2.7317 -2.7105 -2.7105 -2.6045 -2.6045 -2.5519 -2.5519 -0.9706 -0.9706 -0.9362 -0.9362 -0.8552 -0.8552 -0.8166 -0.8166 -0.7829 -0.7829 -0.6979 -0.6979 -0.6188 -0.6188 -0.5878 -0.5878 -0.4881 -0.4881 -0.4445 -0.4445 -0.3926 -0.3926 -0.3022 -0.3022 2.8505 2.8505 3.0826 3.0826 3.3706 3.3706 3.9664 3.9664 6.2894 6.2894 6.5113 6.5113 6.6889 6.6889 7.3025 7.3025 7.9841 7.9841 8.2697 8.2697 11.3136 11.3136 11.6579 11.6579 12.2705 12.2705 12.6051 12.6051 13.1134 13.1134 14.0442 14.0442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0729 0.0372 ( 4928 PWs) bands (ev): -8.2551 -8.2551 -8.2523 -8.2523 -3.0318 -3.0318 -3.0241 -3.0241 -2.9773 -2.9773 -2.9343 -2.9343 -2.7317 -2.7317 -2.7106 -2.7106 -2.6045 -2.6045 -2.5518 -2.5518 -0.9706 -0.9706 -0.9360 -0.9360 -0.8563 -0.8563 -0.8156 -0.8156 -0.7823 -0.7823 -0.6974 -0.6974 -0.6185 -0.6185 -0.5888 -0.5888 -0.4906 -0.4906 -0.4445 -0.4445 -0.3901 -0.3901 -0.3027 -0.3027 2.8496 2.8496 3.0696 3.0696 3.4234 3.4234 3.9106 3.9106 6.3713 6.3713 6.4810 6.4810 6.6562 6.6562 7.4481 7.4481 7.7363 7.7363 8.3549 8.3549 11.3230 11.3230 11.8601 11.8601 11.9510 11.9510 12.7107 12.7107 13.1231 13.1231 14.2954 14.2954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0729-0.1490 ( 4932 PWs) bands (ev): -8.2550 -8.2550 -8.2523 -8.2523 -3.0318 -3.0318 -3.0241 -3.0241 -2.9775 -2.9775 -2.9341 -2.9341 -2.7317 -2.7317 -2.7106 -2.7106 -2.6046 -2.6046 -2.5519 -2.5519 -0.9709 -0.9709 -0.9362 -0.9362 -0.8569 -0.8569 -0.8143 -0.8143 -0.7819 -0.7819 -0.6972 -0.6972 -0.6188 -0.6188 -0.5881 -0.5881 -0.4901 -0.4901 -0.4436 -0.4436 -0.3935 -0.3935 -0.3024 -0.3024 2.8601 2.8601 3.0157 3.0157 3.6293 3.6293 3.7257 3.7257 6.3878 6.3878 6.5098 6.5098 6.8696 6.8696 7.0261 7.0261 7.9487 7.9487 8.3435 8.3435 11.3297 11.3297 11.6467 11.6467 12.1177 12.1177 12.6394 12.6394 13.5389 13.5389 13.7686 13.7686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2170-0.0671 ( 4938 PWs) bands (ev): -8.2271 -8.2271 -8.2249 -8.2249 -3.0419 -3.0419 -3.0345 -3.0345 -2.9621 -2.9621 -2.9355 -2.9355 -2.7400 -2.7400 -2.7215 -2.7215 -2.5640 -2.5640 -2.5217 -2.5217 -0.9944 -0.9944 -0.9729 -0.9729 -0.8492 -0.8492 -0.8183 -0.8183 -0.7184 -0.7184 -0.6571 -0.6571 -0.6311 -0.6311 -0.6068 -0.6068 -0.4322 -0.4322 -0.3813 -0.3813 -0.3366 -0.3366 -0.2985 -0.2985 2.9182 2.9182 3.1566 3.1566 3.6116 3.6116 4.4286 4.4286 6.4172 6.4172 6.7499 6.7499 6.7805 6.7805 6.8861 6.8861 7.6177 7.6177 8.3441 8.3441 10.0897 10.0897 10.9100 10.9100 11.6597 11.6597 12.3357 12.3357 13.3292 13.3292 13.8701 13.8701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2170 0.0261 ( 4951 PWs) bands (ev): -8.2272 -8.2272 -8.2249 -8.2249 -3.0419 -3.0419 -3.0345 -3.0345 -2.9619 -2.9619 -2.9357 -2.9357 -2.7398 -2.7398 -2.7216 -2.7216 -2.5643 -2.5643 -2.5214 -2.5214 -0.9936 -0.9936 -0.9740 -0.9740 -0.8512 -0.8512 -0.8152 -0.8152 -0.7172 -0.7172 -0.6571 -0.6571 -0.6324 -0.6324 -0.6071 -0.6071 -0.4387 -0.4387 -0.3752 -0.3752 -0.3359 -0.3359 -0.2996 -0.2996 2.9121 2.9121 3.1449 3.1449 3.6976 3.6976 4.3180 4.3180 6.4073 6.4073 6.7634 6.7634 6.7988 6.7988 7.0528 7.0528 7.7103 7.7103 7.9833 7.9833 10.2824 10.2824 10.8977 10.8977 11.7646 11.7646 12.1159 12.1159 13.1249 13.1249 14.4195 14.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2170-0.1602 ( 4950 PWs) bands (ev): -8.2271 -8.2271 -8.2249 -8.2249 -3.0419 -3.0419 -3.0345 -3.0345 -2.9623 -2.9623 -2.9352 -2.9352 -2.7399 -2.7399 -2.7215 -2.7215 -2.5642 -2.5642 -2.5215 -2.5215 -0.9947 -0.9947 -0.9732 -0.9732 -0.8531 -0.8531 -0.8122 -0.8122 -0.7170 -0.7170 -0.6566 -0.6566 -0.6334 -0.6334 -0.6064 -0.6064 -0.4352 -0.4352 -0.3802 -0.3802 -0.3379 -0.3379 -0.2973 -0.2973 2.9631 2.9631 3.0385 3.0385 3.9161 3.9161 4.1239 4.1239 6.5789 6.5789 6.7450 6.7450 6.8247 6.8247 7.0020 7.0020 7.3224 7.3224 8.3408 8.3408 10.3019 10.3019 11.0244 11.0244 11.1891 11.1891 12.3729 12.3729 13.4206 13.4206 14.2556 14.2556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7921 0.0112 ( 4952 PWs) bands (ev): -8.1888 -8.1888 -8.1870 -8.1870 -3.0242 -3.0242 -3.0201 -3.0201 -2.9640 -2.9640 -2.9359 -2.9359 -2.7254 -2.7254 -2.7053 -2.7053 -2.5377 -2.5377 -2.5015 -2.5015 -0.9954 -0.9954 -0.9533 -0.9533 -0.8450 -0.8450 -0.8083 -0.8083 -0.7336 -0.7336 -0.6739 -0.6739 -0.6052 -0.6052 -0.5723 -0.5723 -0.4138 -0.4138 -0.3648 -0.3648 -0.3235 -0.3235 -0.2495 -0.2495 3.0990 3.0990 3.2298 3.2298 4.4673 4.4673 5.0090 5.0090 5.8618 5.8618 6.0485 6.0485 6.8041 6.8041 7.2767 7.2767 7.5403 7.5403 8.6040 8.6040 9.6307 9.6307 10.6107 10.6107 11.0288 11.0288 12.1112 12.1112 13.4754 13.4754 13.9332 13.9332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7921 0.1043 ( 4950 PWs) bands (ev): -8.1888 -8.1888 -8.1870 -8.1870 -3.0243 -3.0243 -3.0201 -3.0201 -2.9641 -2.9641 -2.9358 -2.9358 -2.7254 -2.7254 -2.7053 -2.7053 -2.5380 -2.5380 -2.5013 -2.5013 -0.9960 -0.9960 -0.9530 -0.9530 -0.8483 -0.8483 -0.8032 -0.8032 -0.7345 -0.7345 -0.6742 -0.6742 -0.6027 -0.6027 -0.5735 -0.5735 -0.4208 -0.4208 -0.3632 -0.3632 -0.3184 -0.3184 -0.2512 -0.2512 3.0855 3.0855 3.2445 3.2445 4.5128 4.5128 4.9282 4.9282 5.9288 5.9288 6.0217 6.0217 6.8410 6.8410 7.0402 7.0402 7.9602 7.9602 8.3325 8.3325 9.7761 9.7761 10.2487 10.2487 11.5135 11.5135 11.9087 11.9087 13.4961 13.4961 13.6969 13.6969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7921-0.0819 ( 4949 PWs) bands (ev): -8.1888 -8.1888 -8.1870 -8.1870 -3.0243 -3.0243 -3.0201 -3.0201 -2.9642 -2.9642 -2.9356 -2.9356 -2.7253 -2.7253 -2.7054 -2.7054 -2.5379 -2.5379 -2.5013 -2.5013 -0.9960 -0.9960 -0.9533 -0.9533 -0.8485 -0.8485 -0.8028 -0.8028 -0.7337 -0.7337 -0.6733 -0.6733 -0.6043 -0.6043 -0.5733 -0.5733 -0.4198 -0.4198 -0.3624 -0.3624 -0.3215 -0.3215 -0.2501 -0.2501 3.1220 3.1220 3.1923 3.1923 4.6491 4.6491 4.8120 4.8120 5.8805 5.8805 6.0366 6.0366 6.7690 6.7690 7.1835 7.1835 7.8265 7.8265 8.4938 8.4938 9.7088 9.7088 10.2689 10.2689 11.3034 11.3034 12.0646 12.0646 13.4460 13.4460 13.9407 13.9407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6479 0.0000 ( 4956 PWs) bands (ev): -8.1629 -8.1629 -8.1603 -8.1603 -2.9980 -2.9980 -2.9946 -2.9946 -2.9686 -2.9686 -2.9332 -2.9332 -2.7088 -2.7088 -2.6714 -2.6714 -2.5364 -2.5364 -2.5018 -2.5018 -0.9698 -0.9698 -0.8769 -0.8769 -0.8461 -0.8461 -0.8040 -0.8040 -0.7794 -0.7794 -0.7391 -0.7391 -0.5615 -0.5615 -0.5207 -0.5207 -0.4612 -0.4612 -0.4100 -0.4100 -0.2960 -0.2960 -0.2346 -0.2346 3.5386 3.5386 3.6340 3.6340 4.4629 4.4629 4.5307 4.5307 5.9220 5.9220 6.0178 6.0178 6.9374 6.9374 7.5998 7.5998 8.0430 8.0430 8.0851 8.0851 10.2178 10.2178 10.7244 10.7244 11.1012 11.1012 11.7095 11.7095 12.1258 12.1258 12.8693 12.8693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6479 0.0931 ( 4953 PWs) bands (ev): -8.1629 -8.1629 -8.1603 -8.1603 -2.9980 -2.9980 -2.9946 -2.9946 -2.9687 -2.9687 -2.9330 -2.9330 -2.7087 -2.7087 -2.6714 -2.6714 -2.5366 -2.5366 -2.5016 -2.5016 -0.9702 -0.9702 -0.8760 -0.8760 -0.8489 -0.8489 -0.8022 -0.8022 -0.7794 -0.7794 -0.7378 -0.7378 -0.5592 -0.5592 -0.5220 -0.5220 -0.4646 -0.4646 -0.4105 -0.4105 -0.2918 -0.2918 -0.2368 -0.2368 3.5363 3.5363 3.6340 3.6340 4.4597 4.4597 4.5436 4.5436 5.9025 5.9025 6.0225 6.0225 6.9685 6.9685 7.4927 7.4927 7.9612 7.9612 8.3071 8.3071 10.1426 10.1426 10.7313 10.7313 10.9963 10.9963 11.7519 11.7519 12.2763 12.2763 12.7808 12.7808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6479-0.0931 ( 4953 PWs) bands (ev): -8.1629 -8.1629 -8.1603 -8.1603 -2.9980 -2.9980 -2.9946 -2.9946 -2.9687 -2.9687 -2.9330 -2.9330 -2.7087 -2.7087 -2.6714 -2.6714 -2.5366 -2.5366 -2.5016 -2.5016 -0.9702 -0.9702 -0.8760 -0.8760 -0.8489 -0.8489 -0.8022 -0.8022 -0.7794 -0.7794 -0.7378 -0.7378 -0.5592 -0.5592 -0.5220 -0.5220 -0.4646 -0.4646 -0.4105 -0.4105 -0.2918 -0.2918 -0.2368 -0.2368 3.5363 3.5363 3.6340 3.6340 4.4597 4.4597 4.5436 4.5436 5.9025 5.9025 6.0225 6.0225 6.9685 6.9685 7.4927 7.4927 7.9612 7.9612 8.3071 8.3071 10.1426 10.1426 10.7313 10.7313 10.9963 10.9963 11.7519 11.7519 12.2763 12.2763 12.7808 12.7808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5038-0.0112 ( 4953 PWs) bands (ev): -8.1635 -8.1635 -8.1606 -8.1606 -3.0059 -3.0059 -2.9992 -2.9992 -2.9550 -2.9550 -2.9294 -2.9294 -2.7047 -2.7047 -2.6688 -2.6688 -2.5429 -2.5429 -2.5138 -2.5138 -0.9699 -0.9699 -0.8710 -0.8710 -0.8501 -0.8501 -0.8022 -0.8022 -0.7795 -0.7795 -0.7379 -0.7379 -0.5562 -0.5562 -0.5079 -0.5079 -0.4730 -0.4730 -0.4282 -0.4282 -0.2968 -0.2968 -0.2395 -0.2395 3.5490 3.5490 3.6690 3.6690 4.4514 4.4514 4.5392 4.5392 5.8771 5.8771 6.0464 6.0464 6.9101 6.9101 7.4893 7.4893 7.9812 7.9812 8.3231 8.3231 10.2208 10.2208 10.7475 10.7475 10.9466 10.9466 11.7229 11.7229 12.1326 12.1326 12.7877 12.7877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5038 0.0819 ( 4955 PWs) bands (ev): -8.1635 -8.1635 -8.1606 -8.1606 -3.0057 -3.0057 -2.9992 -2.9992 -2.9550 -2.9550 -2.9295 -2.9295 -2.7048 -2.7048 -2.6688 -2.6688 -2.5427 -2.5427 -2.5139 -2.5139 -0.9695 -0.9695 -0.8727 -0.8727 -0.8451 -0.8451 -0.8086 -0.8086 -0.7772 -0.7772 -0.7386 -0.7386 -0.5593 -0.5593 -0.5055 -0.5055 -0.4695 -0.4695 -0.4278 -0.4278 -0.3014 -0.3014 -0.2375 -0.2375 3.5647 3.5647 3.6552 3.6552 4.4736 4.4736 4.5029 4.5029 5.9360 5.9360 5.9868 5.9868 6.9916 6.9916 7.4715 7.4715 8.0395 8.0395 8.1453 8.1453 10.2781 10.2781 10.7441 10.7441 11.1457 11.1457 11.5860 11.5860 12.0131 12.0131 12.9503 12.9503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5038-0.1043 ( 4943 PWs) bands (ev): -8.1635 -8.1635 -8.1606 -8.1606 -3.0058 -3.0058 -2.9992 -2.9992 -2.9551 -2.9551 -2.9294 -2.9294 -2.7047 -2.7047 -2.6688 -2.6688 -2.5428 -2.5428 -2.5139 -2.5139 -0.9697 -0.9697 -0.8711 -0.8711 -0.8490 -0.8490 -0.8067 -0.8067 -0.7761 -0.7761 -0.7384 -0.7384 -0.5570 -0.5570 -0.5069 -0.5069 -0.4719 -0.4719 -0.4289 -0.4289 -0.2977 -0.2977 -0.2390 -0.2390 3.5540 3.5540 3.6647 3.6647 4.4524 4.4524 4.5346 4.5346 5.8842 5.8842 6.0356 6.0356 6.9397 6.9397 7.4719 7.4719 8.0208 8.0208 8.2614 8.2614 10.2144 10.2144 10.7486 10.7486 11.0147 11.0147 11.7014 11.7014 12.0754 12.0754 12.7918 12.7918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3596-0.0224 ( 4943 PWs) bands (ev): -8.1900 -8.1900 -8.1879 -8.1879 -3.0341 -3.0341 -3.0275 -3.0275 -2.9455 -2.9455 -2.9266 -2.9266 -2.7176 -2.7176 -2.6995 -2.6995 -2.5588 -2.5588 -2.5213 -2.5213 -0.9946 -0.9946 -0.9498 -0.9498 -0.8467 -0.8467 -0.8041 -0.8041 -0.7316 -0.7316 -0.6753 -0.6753 -0.5995 -0.5995 -0.5601 -0.5601 -0.4359 -0.4359 -0.3777 -0.3777 -0.3338 -0.3338 -0.2587 -0.2587 3.1034 3.1034 3.2752 3.2752 4.5583 4.5583 4.9276 4.9276 5.9226 5.9226 5.9711 5.9711 6.8029 6.8029 7.0498 7.0498 7.9759 7.9759 8.3342 8.3342 9.8363 9.8363 10.2050 10.2050 11.5924 11.5924 11.7213 11.7213 13.4373 13.4373 13.6623 13.6623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3596 0.0708 ( 4952 PWs) bands (ev): -8.1900 -8.1900 -8.1880 -8.1880 -3.0341 -3.0341 -3.0275 -3.0275 -2.9454 -2.9454 -2.9268 -2.9268 -2.7177 -2.7177 -2.6995 -2.6995 -2.5586 -2.5586 -2.5214 -2.5214 -0.9938 -0.9938 -0.9502 -0.9502 -0.8420 -0.8420 -0.8114 -0.8114 -0.7314 -0.7314 -0.6737 -0.6737 -0.6021 -0.6021 -0.5589 -0.5589 -0.4285 -0.4285 -0.3795 -0.3795 -0.3391 -0.3391 -0.2572 -0.2572 3.1192 3.1192 3.2626 3.2626 4.4604 4.4604 5.0719 5.0719 5.8320 5.8320 6.0207 6.0207 6.8434 6.8434 7.1659 7.1659 7.5363 7.5363 8.6544 8.6544 9.6111 9.6111 10.6795 10.6795 11.1810 11.1810 11.7600 11.7600 13.4982 13.4982 13.8593 13.8593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3596-0.1155 ( 4942 PWs) bands (ev): -8.1900 -8.1900 -8.1879 -8.1879 -3.0341 -3.0341 -3.0275 -3.0275 -2.9456 -2.9456 -2.9265 -2.9265 -2.7175 -2.7175 -2.6996 -2.6996 -2.5587 -2.5587 -2.5214 -2.5214 -0.9942 -0.9942 -0.9501 -0.9501 -0.8465 -0.8465 -0.8059 -0.8059 -0.7294 -0.7294 -0.6746 -0.6746 -0.6019 -0.6019 -0.5593 -0.5593 -0.4323 -0.4323 -0.3800 -0.3800 -0.3360 -0.3360 -0.2576 -0.2576 3.1427 3.1427 3.2219 3.2219 4.6391 4.6391 4.8706 4.8706 5.8554 5.8554 6.0108 6.0108 6.7897 6.7897 7.1274 7.1274 7.7854 7.7854 8.5374 8.5374 9.6997 9.6997 10.3711 10.3711 11.3347 11.3347 11.8166 11.8166 13.4431 13.4431 13.8531 13.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2873 0.0447 ( 4964 PWs) bands (ev): -8.1889 -8.1889 -8.1886 -8.1886 -3.0475 -3.0475 -3.0456 -3.0456 -2.9358 -2.9358 -2.9303 -2.9303 -2.7271 -2.7271 -2.7214 -2.7214 -2.5341 -2.5341 -2.5189 -2.5189 -1.0040 -1.0040 -1.0013 -1.0013 -0.8405 -0.8405 -0.8083 -0.8083 -0.6822 -0.6822 -0.6337 -0.6337 -0.6144 -0.6144 -0.5789 -0.5789 -0.4167 -0.4167 -0.3701 -0.3701 -0.2787 -0.2787 -0.2707 -0.2707 2.9922 2.9922 3.1219 3.1219 5.2974 5.2974 5.4678 5.4678 5.6162 5.6162 5.6332 5.6332 6.7360 6.7360 6.7367 6.7367 8.3120 8.3120 8.3994 8.3994 9.1251 9.1251 9.2663 9.2663 11.5957 11.5957 11.7899 11.7899 13.4926 13.4926 13.9517 13.9517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2873 0.1378 ( 4943 PWs) bands (ev): -8.1889 -8.1889 -8.1886 -8.1886 -3.0475 -3.0475 -3.0456 -3.0456 -2.9346 -2.9346 -2.9315 -2.9315 -2.7275 -2.7275 -2.7211 -2.7211 -2.5337 -2.5337 -2.5192 -2.5192 -1.0069 -1.0069 -0.9976 -0.9976 -0.8358 -0.8358 -0.8153 -0.8153 -0.6844 -0.6844 -0.6371 -0.6371 -0.6021 -0.6021 -0.5845 -0.5845 -0.4101 -0.4101 -0.3764 -0.3764 -0.2774 -0.2774 -0.2717 -0.2717 3.0129 3.0129 3.1022 3.1022 5.1386 5.1386 5.3985 5.3985 5.7033 5.7033 5.8983 5.8983 6.7140 6.7140 6.7678 6.7678 7.8106 7.8106 8.3466 8.3466 9.3875 9.3875 9.7272 9.7272 11.1816 11.1816 11.6942 11.6942 13.7020 13.7020 14.2650 14.2650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4314 0.0335 ( 4946 PWs) bands (ev): -8.1897 -8.1897 -8.1879 -8.1879 -3.0318 -3.0318 -3.0277 -3.0277 -2.9514 -2.9514 -2.9255 -2.9255 -2.7187 -2.7187 -2.7021 -2.7021 -2.5517 -2.5517 -2.5190 -2.5190 -0.9981 -0.9981 -0.9501 -0.9501 -0.8481 -0.8481 -0.8005 -0.8005 -0.7304 -0.7304 -0.6767 -0.6767 -0.5924 -0.5924 -0.5579 -0.5579 -0.4436 -0.4436 -0.3909 -0.3909 -0.3228 -0.3228 -0.2500 -0.2500 3.1033 3.1033 3.2444 3.2444 4.6724 4.6724 4.8545 4.8545 5.8803 5.8803 5.9625 5.9625 6.7713 6.7713 7.0910 7.0910 8.0948 8.0948 8.2724 8.2724 9.8887 9.8887 10.0650 10.0650 11.5413 11.5413 11.8165 11.8165 13.4384 13.4384 13.8019 13.8019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4314 0.1266 ( 4944 PWs) bands (ev): -8.1897 -8.1897 -8.1879 -8.1879 -3.0318 -3.0318 -3.0277 -3.0277 -2.9511 -2.9511 -2.9257 -2.9257 -2.7188 -2.7188 -2.7021 -2.7021 -2.5515 -2.5515 -2.5191 -2.5191 -0.9975 -0.9975 -0.9500 -0.9500 -0.8437 -0.8437 -0.8078 -0.8078 -0.7296 -0.7296 -0.6770 -0.6770 -0.5951 -0.5951 -0.5547 -0.5547 -0.4376 -0.4376 -0.3953 -0.3953 -0.3231 -0.3231 -0.2499 -0.2499 3.0968 3.0968 3.2653 3.2653 4.4785 4.4785 5.0786 5.0786 5.8341 5.8341 5.9939 5.9939 6.8477 6.8477 7.0919 7.0919 7.6651 7.6651 8.6068 8.6068 9.6387 9.6387 10.5188 10.5188 11.3437 11.3437 11.7531 11.7531 13.5244 13.5244 13.7507 13.7508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4314-0.0596 ( 4950 PWs) bands (ev): -8.1897 -8.1897 -8.1879 -8.1879 -3.0318 -3.0318 -3.0277 -3.0277 -2.9513 -2.9513 -2.9255 -2.9255 -2.7188 -2.7188 -2.7021 -2.7021 -2.5514 -2.5514 -2.5191 -2.5191 -0.9975 -0.9975 -0.9504 -0.9504 -0.8445 -0.8445 -0.8062 -0.8062 -0.7298 -0.7298 -0.6762 -0.6762 -0.5948 -0.5948 -0.5562 -0.5562 -0.4371 -0.4371 -0.3930 -0.3930 -0.3268 -0.3268 -0.2489 -0.2489 3.1344 3.1344 3.2111 3.2111 4.5756 4.5756 4.9909 4.9909 5.7997 5.7997 6.0102 6.0102 6.8022 6.8022 7.2010 7.2010 7.6204 7.6204 8.6558 8.6558 9.6172 9.6172 10.5122 10.5122 11.1939 11.1939 11.8535 11.8535 13.5246 13.5246 14.0882 14.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5756 0.0224 ( 4947 PWs) bands (ev): -8.1898 -8.1898 -8.1873 -8.1873 -3.0086 -3.0086 -3.0026 -3.0026 -2.9743 -2.9743 -2.9299 -2.9299 -2.7112 -2.7112 -2.6841 -2.6841 -2.5617 -2.5617 -2.5182 -2.5182 -0.9673 -0.9673 -0.9017 -0.9017 -0.8469 -0.8469 -0.8191 -0.8191 -0.7736 -0.7736 -0.7183 -0.7183 -0.5656 -0.5656 -0.5266 -0.5266 -0.4860 -0.4860 -0.4434 -0.4434 -0.3299 -0.3299 -0.2392 -0.2392 3.2410 3.2410 3.4209 3.4209 4.2336 4.2336 4.5628 4.5628 5.7430 5.7430 5.8685 5.8685 7.1277 7.1277 7.4793 7.4793 7.8948 7.8948 8.3935 8.3935 10.5602 10.5602 10.8553 10.8553 11.6958 11.6958 11.9415 11.9415 12.7739 12.7739 13.4661 13.4661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5756 0.1155 ( 4948 PWs) bands (ev): -8.1898 -8.1898 -8.1873 -8.1873 -3.0085 -3.0085 -3.0027 -3.0027 -2.9742 -2.9742 -2.9298 -2.9298 -2.7112 -2.7112 -2.6840 -2.6840 -2.5617 -2.5617 -2.5181 -2.5181 -0.9672 -0.9672 -0.9010 -0.9010 -0.8482 -0.8482 -0.8195 -0.8195 -0.7734 -0.7734 -0.7172 -0.7172 -0.5661 -0.5661 -0.5274 -0.5274 -0.4850 -0.4850 -0.4445 -0.4445 -0.3283 -0.3283 -0.2398 -0.2398 3.2205 3.2205 3.4660 3.4660 4.1571 4.1571 4.6111 4.6111 5.7470 5.7470 5.8859 5.8859 7.1198 7.1198 7.4786 7.4786 7.8564 7.8564 8.4139 8.4139 10.5534 10.5534 10.8689 10.8689 11.6713 11.6713 12.0506 12.0506 12.7234 12.7234 13.4091 13.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5756-0.0708 ( 4943 PWs) bands (ev): -8.1898 -8.1898 -8.1873 -8.1873 -3.0085 -3.0085 -3.0026 -3.0026 -2.9743 -2.9743 -2.9298 -2.9298 -2.7113 -2.7113 -2.6841 -2.6841 -2.5617 -2.5617 -2.5182 -2.5182 -0.9675 -0.9675 -0.9022 -0.9022 -0.8444 -0.8444 -0.8209 -0.8209 -0.7736 -0.7736 -0.7187 -0.7187 -0.5647 -0.5647 -0.5261 -0.5261 -0.4868 -0.4868 -0.4426 -0.4426 -0.3312 -0.3312 -0.2390 -0.2390 3.2778 3.2778 3.3637 3.3637 4.3491 4.3491 4.4670 4.4670 5.7718 5.7718 5.8213 5.8213 7.1439 7.1439 7.5086 7.5086 7.9010 7.9010 8.3600 8.3600 10.5777 10.5777 10.8071 10.8071 11.6691 11.6691 11.9855 11.9855 12.8590 12.8590 13.4420 13.4420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7198 0.0112 ( 4952 PWs) bands (ev): -8.1888 -8.1888 -8.1870 -8.1870 -3.0242 -3.0242 -3.0201 -3.0201 -2.9640 -2.9640 -2.9359 -2.9359 -2.7254 -2.7254 -2.7053 -2.7053 -2.5377 -2.5377 -2.5015 -2.5015 -0.9954 -0.9954 -0.9533 -0.9533 -0.8450 -0.8450 -0.8083 -0.8083 -0.7336 -0.7336 -0.6739 -0.6739 -0.6052 -0.6052 -0.5723 -0.5723 -0.4138 -0.4138 -0.3648 -0.3648 -0.3235 -0.3235 -0.2495 -0.2495 3.0990 3.0990 3.2298 3.2298 4.4673 4.4673 5.0090 5.0090 5.8618 5.8618 6.0485 6.0485 6.8041 6.8041 7.2767 7.2767 7.5403 7.5403 8.6040 8.6040 9.6307 9.6307 10.6107 10.6107 11.0288 11.0288 12.1112 12.1112 13.4754 13.4754 13.9332 13.9332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7198 0.1043 ( 4950 PWs) bands (ev): -8.1888 -8.1888 -8.1870 -8.1870 -3.0243 -3.0243 -3.0201 -3.0201 -2.9641 -2.9641 -2.9358 -2.9358 -2.7254 -2.7254 -2.7053 -2.7053 -2.5380 -2.5380 -2.5013 -2.5013 -0.9960 -0.9960 -0.9530 -0.9530 -0.8483 -0.8483 -0.8032 -0.8032 -0.7345 -0.7345 -0.6742 -0.6742 -0.6027 -0.6027 -0.5735 -0.5735 -0.4208 -0.4208 -0.3632 -0.3632 -0.3184 -0.3184 -0.2512 -0.2512 3.0855 3.0855 3.2445 3.2445 4.5128 4.5128 4.9282 4.9282 5.9288 5.9288 6.0217 6.0217 6.8410 6.8410 7.0402 7.0402 7.9602 7.9602 8.3325 8.3325 9.7761 9.7761 10.2487 10.2487 11.5135 11.5135 11.9087 11.9087 13.4961 13.4961 13.6969 13.6969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7198-0.0819 ( 4949 PWs) bands (ev): -8.1888 -8.1888 -8.1870 -8.1870 -3.0243 -3.0243 -3.0201 -3.0201 -2.9642 -2.9642 -2.9356 -2.9356 -2.7253 -2.7253 -2.7054 -2.7054 -2.5379 -2.5379 -2.5013 -2.5013 -0.9960 -0.9960 -0.9533 -0.9533 -0.8485 -0.8485 -0.8028 -0.8028 -0.7337 -0.7337 -0.6733 -0.6733 -0.6043 -0.6043 -0.5733 -0.5733 -0.4198 -0.4198 -0.3624 -0.3624 -0.3215 -0.3215 -0.2501 -0.2501 3.1220 3.1220 3.1923 3.1923 4.6491 4.6491 4.8120 4.8120 5.8805 5.8805 6.0366 6.0366 6.7690 6.7690 7.1835 7.1835 7.8265 7.8265 8.4938 8.4938 9.7088 9.7088 10.2689 10.2689 11.3034 11.3034 12.0646 12.0646 13.4460 13.4460 13.9407 13.9407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2894 0.0894 ( 4960 PWs) bands (ev): -8.1876 -8.1876 -8.1874 -8.1874 -3.0391 -3.0391 -3.0379 -3.0379 -2.9482 -2.9482 -2.9449 -2.9449 -2.7338 -2.7338 -2.7268 -2.7268 -2.5125 -2.5125 -2.4983 -2.4983 -1.0097 -1.0097 -0.9981 -0.9981 -0.8369 -0.8369 -0.8163 -0.8163 -0.6855 -0.6855 -0.6395 -0.6395 -0.6077 -0.6077 -0.5980 -0.5980 -0.3855 -0.3855 -0.3509 -0.3509 -0.2744 -0.2744 -0.2650 -0.2650 2.9920 2.9920 3.0787 3.0787 5.1195 5.1195 5.2600 5.2600 5.5584 5.5584 6.3584 6.3584 6.6861 6.6861 6.7393 6.7393 7.8117 7.8117 8.1092 8.1092 9.6799 9.6799 9.6874 9.6874 10.8849 10.8849 12.0474 12.0474 13.5453 13.5453 14.6423 14.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2894 0.1825 ( 4952 PWs) bands (ev): -8.1878 -8.1878 -8.1872 -8.1872 -3.0391 -3.0391 -3.0378 -3.0378 -2.9497 -2.9497 -2.9434 -2.9434 -2.7335 -2.7335 -2.7271 -2.7271 -2.5133 -2.5133 -2.4974 -2.4974 -1.0073 -1.0073 -1.0013 -1.0013 -0.8413 -0.8413 -0.8097 -0.8097 -0.6838 -0.6838 -0.6360 -0.6360 -0.6204 -0.6204 -0.5907 -0.5907 -0.3932 -0.3932 -0.3446 -0.3446 -0.2763 -0.2763 -0.2631 -0.2631 2.9849 2.9849 3.0837 3.0837 5.1638 5.1638 5.2777 5.2777 5.6304 5.6304 6.0548 6.0548 6.6995 6.6995 6.7239 6.7239 8.1683 8.1683 8.3052 8.3052 9.2750 9.2750 9.3894 9.3894 11.3862 11.3862 11.9520 11.9520 13.5768 13.5768 14.0081 14.0081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.9221 ev ! total energy = -530.64062398 Ry Harris-Foulkes estimate = -530.64062398 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -133.74611938 Ry hartree contribution = 117.82976229 Ry xc contribution = -143.61638658 Ry ewald contribution = -371.10788031 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 41 iterations Writing output data file Tl2O.save init_run : 16.48s CPU 26.98s WALL ( 1 calls) electrons : 1576.16s CPU 1589.81s WALL ( 1 calls) Called by init_run: wfcinit : 13.10s CPU 13.45s WALL ( 1 calls) potinit : 0.54s CPU 1.89s WALL ( 1 calls) Called by electrons: c_bands : 1365.93s CPU 1376.21s WALL ( 41 calls) sum_band : 196.25s CPU 198.20s WALL ( 41 calls) v_of_rho : 0.55s CPU 1.37s WALL ( 42 calls) v_h : 0.04s CPU 0.04s WALL ( 42 calls) v_xc : 0.52s CPU 0.97s WALL ( 42 calls) newd : 13.31s CPU 13.43s WALL ( 42 calls) mix_rho : 0.50s CPU 1.35s WALL ( 41 calls) Called by c_bands: init_us_2 : 2.09s CPU 3.26s WALL ( 8134 calls) cegterg : 1306.24s CPU 1316.03s WALL ( 4018 calls) Called by sum_band: sum_band:bec : 25.13s CPU 26.06s WALL ( 4018 calls) addusdens : 4.65s CPU 4.65s WALL ( 41 calls) Called by *egterg: h_psi : 685.40s CPU 694.30s WALL ( 12269 calls) s_psi : 85.11s CPU 85.34s WALL ( 12269 calls) g_psi : 1.23s CPU 1.24s WALL ( 8153 calls) cdiaghg : 280.62s CPU 278.74s WALL ( 12171 calls) cegterg:over : 104.93s CPU 103.41s WALL ( 8153 calls) cegterg:upda : 18.69s CPU 20.84s WALL ( 8153 calls) cegterg:last : 14.73s CPU 15.83s WALL ( 4115 calls) Called by h_psi: h_psi:vloc : 524.11s CPU 531.18s WALL ( 12269 calls) h_psi:vnl : 160.24s CPU 161.46s WALL ( 12269 calls) add_vuspsi : 62.12s CPU 65.52s WALL ( 12269 calls) General routines calbec : 140.47s CPU 137.81s WALL ( 16287 calls) fft : 1.01s CPU 2.90s WALL ( 1286 calls) ffts : 0.13s CPU 0.20s WALL ( 332 calls) fftw : 606.58s CPU 614.20s WALL ( 3330084 calls) interpolate : 0.34s CPU 0.46s WALL ( 332 calls) Parallel routines fft_scatter : 353.48s CPU 352.06s WALL ( 3331702 calls) PWSCF : 26m53.23s CPU 28m 6.05s WALL This run was terminated on: 19:52:52 31May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=