Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 1:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 82 23 2935 2935 438 Max 83 83 24 2939 2939 440 Sum 2983 2983 843 105763 105763 15803 bravais-lattice index = 14 lattice parameter (alat) = 10.3395 a.u. unit-cell volume = 748.5377 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.339499 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.527631 celldm(5)= 0.527631 celldm(6)= 0.527631 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.527631 0.849474 0.000000 ) a(3) = ( 0.527631 0.293401 0.797196 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.621126 -0.433258 ) b(2) = ( 0.000000 1.177199 -0.433258 ) b(3) = ( 0.000000 0.000000 1.254396 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Li 3.00 6.94100 Li( 1.00) F 7.00 18.99840 F( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2090661), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4181321), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6271982), wk = 0.0046296 k( 5) = ( 0.0000000 0.1961999 -0.0722096), wk = 0.0092593 k( 6) = ( 0.0000000 0.1961999 0.1368564), wk = 0.0092593 k( 7) = ( 0.0000000 0.1961999 0.3459225), wk = 0.0092593 k( 8) = ( 0.0000000 0.1961999 -0.6994079), wk = 0.0092593 k( 9) = ( 0.0000000 0.1961999 -0.4903418), wk = 0.0092593 k( 10) = ( 0.0000000 0.1961999 -0.2812757), wk = 0.0092593 k( 11) = ( 0.0000000 0.3923997 -0.1444193), wk = 0.0092593 k( 12) = ( 0.0000000 0.3923997 0.0646468), wk = 0.0092593 k( 13) = ( 0.0000000 0.3923997 0.2737129), wk = 0.0092593 k( 14) = ( 0.0000000 0.3923997 -0.7716175), wk = 0.0092593 k( 15) = ( 0.0000000 0.3923997 -0.5625514), wk = 0.0092593 k( 16) = ( 0.0000000 0.3923997 -0.3534854), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5885996 0.2166289), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5885996 0.4256950), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5885996 0.6347611), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5885996 -0.4105693), wk = 0.0046296 k( 21) = ( 0.1666667 -0.1035211 -0.0722096), wk = 0.0092593 k( 22) = ( 0.1666667 -0.1035211 0.1368564), wk = 0.0092593 k( 23) = ( 0.1666667 -0.1035211 0.3459225), wk = 0.0092593 k( 24) = ( 0.1666667 -0.1035211 -0.6994079), wk = 0.0092593 k( 25) = ( 0.1666667 -0.1035211 -0.4903418), wk = 0.0092593 k( 26) = ( 0.1666667 -0.1035211 -0.2812757), wk = 0.0092593 k( 27) = ( 0.1666667 0.0926788 -0.1444193), wk = 0.0092593 k( 28) = ( 0.1666667 0.0926788 0.0646468), wk = 0.0092593 k( 29) = ( 0.1666667 0.0926788 0.2737129), wk = 0.0092593 k( 30) = ( 0.1666667 0.0926788 -0.7716175), wk = 0.0092593 k( 31) = ( 0.1666667 0.0926788 -0.5625514), wk = 0.0092593 k( 32) = ( 0.1666667 0.0926788 -0.3534854), wk = 0.0092593 k( 33) = ( 0.1666667 0.2888787 -0.2166289), wk = 0.0092593 k( 34) = ( 0.1666667 0.2888787 -0.0075629), wk = 0.0092593 k( 35) = ( 0.1666667 0.2888787 0.2015032), wk = 0.0092593 k( 36) = ( 0.1666667 0.2888787 -0.8438272), wk = 0.0092593 k( 37) = ( 0.1666667 0.2888787 -0.6347611), wk = 0.0092593 k( 38) = ( 0.1666667 0.2888787 -0.4256950), wk = 0.0092593 k( 39) = ( 0.1666667 -0.6921207 0.1444193), wk = 0.0092593 k( 40) = ( 0.1666667 -0.6921207 0.3534854), wk = 0.0092593 k( 41) = ( 0.1666667 -0.6921207 0.5625514), wk = 0.0092593 k( 42) = ( 0.1666667 -0.6921207 -0.4827789), wk = 0.0092593 k( 43) = ( 0.1666667 -0.6921207 -0.2737129), wk = 0.0092593 k( 44) = ( 0.1666667 -0.6921207 -0.0646468), wk = 0.0092593 k( 45) = ( 0.1666667 -0.4959208 0.0722096), wk = 0.0092593 k( 46) = ( 0.1666667 -0.4959208 0.2812757), wk = 0.0092593 k( 47) = ( 0.1666667 -0.4959208 0.4903418), wk = 0.0092593 k( 48) = ( 0.1666667 -0.4959208 -0.5549886), wk = 0.0092593 k( 49) = ( 0.1666667 -0.4959208 -0.3459225), wk = 0.0092593 k( 50) = ( 0.1666667 -0.4959208 -0.1368564), wk = 0.0092593 k( 51) = ( 0.1666667 -0.2997209 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.2997209 0.2090661), wk = 0.0092593 k( 53) = ( 0.1666667 -0.2997209 0.4181321), wk = 0.0092593 k( 54) = ( 0.1666667 -0.2997209 -0.6271982), wk = 0.0092593 k( 55) = ( 0.1666667 -0.2997209 -0.4181321), wk = 0.0092593 k( 56) = ( 0.1666667 -0.2997209 -0.2090661), wk = 0.0092593 k( 57) = ( 0.3333333 -0.2070421 -0.1444193), wk = 0.0092593 k( 58) = ( 0.3333333 -0.2070421 0.0646468), wk = 0.0092593 k( 59) = ( 0.3333333 -0.2070421 0.2737129), wk = 0.0092593 k( 60) = ( 0.3333333 -0.2070421 -0.7716175), wk = 0.0092593 k( 61) = ( 0.3333333 -0.2070421 -0.5625514), wk = 0.0092593 k( 62) = ( 0.3333333 -0.2070421 -0.3534854), wk = 0.0092593 k( 63) = ( 0.3333333 -0.0108423 -0.2166289), wk = 0.0092593 k( 64) = ( 0.3333333 -0.0108423 -0.0075629), wk = 0.0092593 k( 65) = ( 0.3333333 -0.0108423 0.2015032), wk = 0.0092593 k( 66) = ( 0.3333333 -0.0108423 -0.8438272), wk = 0.0092593 k( 67) = ( 0.3333333 -0.0108423 -0.6347611), wk = 0.0092593 k( 68) = ( 0.3333333 -0.0108423 -0.4256950), wk = 0.0092593 k( 69) = ( 0.3333333 0.1853576 -0.2888386), wk = 0.0092593 k( 70) = ( 0.3333333 0.1853576 -0.0797725), wk = 0.0092593 k( 71) = ( 0.3333333 0.1853576 0.1292936), wk = 0.0092593 k( 72) = ( 0.3333333 0.1853576 -0.9160368), wk = 0.0092593 k( 73) = ( 0.3333333 0.1853576 -0.7069707), wk = 0.0092593 k( 74) = ( 0.3333333 0.1853576 -0.4979047), wk = 0.0092593 k( 75) = ( 0.3333333 -0.7956418 0.0722096), wk = 0.0092593 k( 76) = ( 0.3333333 -0.7956418 0.2812757), wk = 0.0092593 k( 77) = ( 0.3333333 -0.7956418 0.4903418), wk = 0.0092593 k( 78) = ( 0.3333333 -0.7956418 -0.5549886), wk = 0.0092593 k( 79) = ( 0.3333333 -0.7956418 -0.3459225), wk = 0.0092593 k( 80) = ( 0.3333333 -0.7956418 -0.1368564), wk = 0.0092593 k( 81) = ( 0.3333333 -0.5994419 -0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.5994419 0.2090661), wk = 0.0092593 k( 83) = ( 0.3333333 -0.5994419 0.4181321), wk = 0.0092593 k( 84) = ( 0.3333333 -0.5994419 -0.6271982), wk = 0.0092593 k( 85) = ( 0.3333333 -0.5994419 -0.4181321), wk = 0.0092593 k( 86) = ( 0.3333333 -0.5994419 -0.2090661), wk = 0.0092593 k( 87) = ( 0.3333333 -0.4032420 -0.0722096), wk = 0.0092593 k( 88) = ( 0.3333333 -0.4032420 0.1368564), wk = 0.0092593 k( 89) = ( 0.3333333 -0.4032420 0.3459225), wk = 0.0092593 k( 90) = ( 0.3333333 -0.4032420 -0.6994079), wk = 0.0092593 k( 91) = ( 0.3333333 -0.4032420 -0.4903418), wk = 0.0092593 k( 92) = ( 0.3333333 -0.4032420 -0.2812757), wk = 0.0092593 k( 93) = ( -0.5000000 0.3105632 0.2166289), wk = 0.0046296 k( 94) = ( -0.5000000 0.3105632 0.4256950), wk = 0.0092593 k( 95) = ( -0.5000000 0.3105632 0.6347611), wk = 0.0092593 k( 96) = ( -0.5000000 0.3105632 -0.4105693), wk = 0.0046296 k( 97) = ( -0.5000000 0.5067631 0.1444193), wk = 0.0092593 k( 98) = ( -0.5000000 0.5067631 0.3534854), wk = 0.0092593 k( 99) = ( -0.5000000 0.5067631 0.5625514), wk = 0.0092593 k( 100) = ( -0.5000000 0.5067631 -0.4827789), wk = 0.0092593 k( 101) = ( -0.5000000 0.5067631 -0.2737129), wk = 0.0092593 k( 102) = ( -0.5000000 0.5067631 -0.0646468), wk = 0.0092593 k( 103) = ( -0.5000000 0.7029629 0.0722096), wk = 0.0092593 k( 104) = ( -0.5000000 0.7029629 0.2812757), wk = 0.0092593 k( 105) = ( -0.5000000 0.7029629 0.4903418), wk = 0.0092593 k( 106) = ( -0.5000000 0.7029629 -0.5549886), wk = 0.0092593 k( 107) = ( -0.5000000 0.7029629 -0.3459225), wk = 0.0092593 k( 108) = ( -0.5000000 0.7029629 -0.1368564), wk = 0.0092593 k( 109) = ( -0.5000000 -0.2780364 0.4332579), wk = 0.0046296 k( 110) = ( -0.5000000 -0.2780364 0.6423240), wk = 0.0092593 k( 111) = ( -0.5000000 -0.2780364 0.8513900), wk = 0.0092593 k( 112) = ( -0.5000000 -0.2780364 -0.1939403), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0092593 k( 26) = ( 0.1666667 -0.0000000 -0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 k( 28) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 29) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 30) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 33) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 35) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 36) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 k( 38) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 k( 57) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.0000000 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0092593 k( 62) = ( 0.3333333 -0.0000000 -0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0092593 k( 64) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 65) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 66) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 67) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 k( 68) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 k( 69) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 70) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 71) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 72) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 73) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 74) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 k( 93) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0046296 k( 94) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 95) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 96) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 97) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0092593 k( 98) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 99) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 100) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 101) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 102) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 103) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0092593 k( 104) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 105) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 106) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 107) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 k( 108) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 105763 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 752, 70) NL pseudopotentials 0.76 Mb ( 376, 132) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2939) G-vector shells 0.02 Mb ( 2352) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.21 Mb ( 752, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.28 Mb ( 132, 2, 70) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 57.99407, renormalised to 58.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 14.7 secs per-process dynamical memory: 130.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 45.4 secs total energy = -425.29364476 Ry Harris-Foulkes estimate = -426.43411144 Ry estimated scf accuracy < 1.47647920 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 2.6 total cpu time spent up to now is 86.2 secs total energy = -425.01369436 Ry Harris-Foulkes estimate = -426.93974422 Ry estimated scf accuracy < 4.92212825 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 2.1 total cpu time spent up to now is 123.9 secs total energy = -426.06017186 Ry Harris-Foulkes estimate = -426.09845889 Ry estimated scf accuracy < 0.11362230 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 2.8 total cpu time spent up to now is 154.8 secs total energy = -426.05988569 Ry Harris-Foulkes estimate = -426.06977580 Ry estimated scf accuracy < 0.02192730 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-05, avg # of iterations = 3.0 total cpu time spent up to now is 189.9 secs total energy = -426.06501790 Ry Harris-Foulkes estimate = -426.06521991 Ry estimated scf accuracy < 0.00060212 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 3.1 total cpu time spent up to now is 224.5 secs total energy = -426.06512802 Ry Harris-Foulkes estimate = -426.06515632 Ry estimated scf accuracy < 0.00004743 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 259.3 secs total energy = -426.06514251 Ry Harris-Foulkes estimate = -426.06514423 Ry estimated scf accuracy < 0.00000411 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 289.2 secs total energy = -426.06514313 Ry Harris-Foulkes estimate = -426.06514317 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 2.6 total cpu time spent up to now is 327.1 secs total energy = -426.06514316 Ry Harris-Foulkes estimate = -426.06514316 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 2.0 total cpu time spent up to now is 363.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13227 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3841 -31.3841 -29.4503 -29.4503 -29.4377 -29.4377 -20.6153 -20.6153 -20.4705 -20.4705 -20.4705 -20.4705 -19.5650 -19.5650 -19.3588 -19.3588 -19.3504 -19.3504 -3.7006 -3.7006 -3.6993 -3.6993 -3.3446 -3.3446 -3.2136 -3.2136 -3.1899 -3.1899 -3.1401 -3.1401 -2.0804 -2.0804 -1.9956 -1.9956 -1.9202 -1.9202 -1.0971 -1.0971 -0.9386 -0.9386 -0.9347 -0.9347 -0.8474 -0.8474 -0.7840 -0.7840 -0.7689 -0.7689 -0.5204 -0.5204 -0.3791 -0.3791 -0.3579 -0.3579 5.6962 5.6962 5.7181 5.7181 5.8384 5.8384 8.4948 8.4948 10.7658 10.7658 10.7723 10.7723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2091 ( 13228 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3843 -31.3843 -29.4505 -29.4505 -29.4383 -29.4383 -20.5846 -20.5846 -20.4853 -20.4853 -20.4798 -20.4798 -19.5692 -19.5692 -19.3710 -19.3710 -19.3383 -19.3383 -3.7787 -3.7787 -3.7525 -3.7525 -3.2840 -3.2840 -3.2507 -3.2507 -3.1619 -3.1619 -3.0599 -3.0599 -2.0531 -2.0531 -1.8593 -1.8593 -1.7591 -1.7591 -1.1566 -1.1566 -1.0340 -1.0340 -1.0206 -1.0206 -0.8989 -0.8989 -0.8466 -0.8466 -0.7925 -0.7925 -0.5071 -0.5071 -0.4044 -0.4044 -0.3799 -0.3799 5.7005 5.7005 5.7341 5.7341 5.8523 5.8523 8.8076 8.8076 10.6401 10.6401 10.6839 10.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4181 ( 13229 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3847 -31.3847 -29.4510 -29.4510 -29.4392 -29.4392 -20.5270 -20.5270 -20.5085 -20.5085 -20.4927 -20.4927 -19.5985 -19.5985 -19.3861 -19.3861 -19.3103 -19.3103 -3.9415 -3.9415 -3.8759 -3.8759 -3.3066 -3.3066 -3.1230 -3.1230 -2.9968 -2.9968 -2.8097 -2.8097 -2.1011 -2.1011 -1.6865 -1.6865 -1.4920 -1.4920 -1.4117 -1.4117 -1.2406 -1.2406 -1.1932 -1.1932 -0.8747 -0.8747 -0.8440 -0.8440 -0.7913 -0.7913 -0.5458 -0.5458 -0.4949 -0.4949 -0.4302 -0.4302 5.6971 5.6971 5.7597 5.7597 5.8852 5.8852 9.5803 9.5803 10.4617 10.4617 10.5439 10.5439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6272 ( 13234 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4512 -29.4512 -29.4397 -29.4397 -20.5311 -20.5311 -20.5113 -20.5113 -20.4700 -20.4700 -19.6244 -19.6244 -19.3871 -19.3871 -19.2965 -19.2965 -4.0205 -4.0205 -3.9344 -3.9344 -3.3238 -3.3238 -3.0219 -3.0219 -2.8697 -2.8697 -2.5914 -2.5914 -2.1670 -2.1670 -1.7851 -1.7851 -1.6982 -1.6982 -1.3913 -1.3913 -1.2339 -1.2339 -1.0898 -1.0898 -0.8642 -0.8642 -0.8165 -0.8165 -0.7702 -0.7702 -0.6489 -0.6489 -0.5420 -0.5420 -0.4645 -0.4645 5.6920 5.6920 5.7674 5.7674 5.9047 5.9047 9.9736 9.9736 10.4654 10.4654 11.1191 11.1191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1962-0.0722 ( 13228 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3843 -31.3843 -29.4505 -29.4505 -29.4383 -29.4383 -20.5846 -20.5846 -20.4853 -20.4853 -20.4798 -20.4798 -19.5692 -19.5692 -19.3710 -19.3710 -19.3383 -19.3383 -3.7787 -3.7787 -3.7525 -3.7525 -3.2840 -3.2840 -3.2507 -3.2507 -3.1619 -3.1619 -3.0599 -3.0599 -2.0531 -2.0531 -1.8593 -1.8593 -1.7591 -1.7591 -1.1566 -1.1566 -1.0340 -1.0340 -1.0206 -1.0206 -0.8989 -0.8989 -0.8466 -0.8466 -0.7925 -0.7925 -0.5071 -0.5071 -0.4044 -0.4044 -0.3799 -0.3799 5.7005 5.7005 5.7341 5.7341 5.8523 5.8523 8.8076 8.8076 10.6401 10.6401 10.6839 10.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1962 0.1369 ( 13227 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3844 -31.3844 -29.4507 -29.4507 -29.4383 -29.4383 -20.5766 -20.5766 -20.5019 -20.5019 -20.4663 -20.4663 -19.5680 -19.5680 -19.3621 -19.3621 -19.3529 -19.3529 -3.8808 -3.8808 -3.7014 -3.7014 -3.2904 -3.2904 -3.1732 -3.1732 -3.1482 -3.1482 -3.0614 -3.0614 -1.9719 -1.9719 -1.8899 -1.8899 -1.7363 -1.7363 -1.1440 -1.1440 -1.0624 -1.0624 -1.0096 -1.0096 -0.9725 -0.9725 -0.8657 -0.8657 -0.8191 -0.8191 -0.5141 -0.5141 -0.4173 -0.4173 -0.3816 -0.3816 5.7095 5.7095 5.7453 5.7453 5.8636 5.8636 8.8975 8.8975 10.5242 10.5242 10.7635 10.7635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1962 0.3459 ( 13211 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3847 -31.3847 -29.4512 -29.4512 -29.4391 -29.4391 -20.5450 -20.5450 -20.5079 -20.5079 -20.4712 -20.4712 -19.5824 -19.5824 -19.3856 -19.3856 -19.3325 -19.3325 -4.0231 -4.0231 -3.7737 -3.7737 -3.2717 -3.2717 -3.1003 -3.1003 -3.0734 -3.0734 -2.8196 -2.8196 -1.9546 -1.9546 -1.6767 -1.6767 -1.6077 -1.6077 -1.3868 -1.3868 -1.2079 -1.2079 -1.0673 -1.0673 -1.0011 -1.0011 -0.9447 -0.9447 -0.8378 -0.8378 -0.5502 -0.5502 -0.4738 -0.4738 -0.4206 -0.4206 5.7187 5.7187 5.7746 5.7746 5.8918 5.8918 9.5637 9.5637 10.2958 10.2958 10.6805 10.6805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1962-0.6994 ( 13227 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4514 -29.4514 -29.4398 -29.4398 -20.5447 -20.5447 -20.4968 -20.4968 -20.4629 -20.4629 -19.6074 -19.6074 -19.3931 -19.3931 -19.3167 -19.3167 -4.0611 -4.0611 -3.9128 -3.9128 -3.2684 -3.2684 -2.9836 -2.9836 -2.9484 -2.9484 -2.5923 -2.5923 -1.9943 -1.9943 -1.7801 -1.7801 -1.6012 -1.6012 -1.3606 -1.3606 -1.3242 -1.3242 -1.0911 -1.0911 -0.9948 -0.9948 -0.9503 -0.9503 -0.8172 -0.8172 -0.6193 -0.6193 -0.5110 -0.5110 -0.4849 -0.4849 5.7161 5.7161 5.7878 5.7878 5.9116 5.9116 10.1155 10.1155 10.4616 10.4616 10.7161 10.7161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1962-0.4903 ( 13216 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4512 -29.4512 -29.4398 -29.4398 -20.5233 -20.5233 -20.5145 -20.5145 -20.4746 -20.4746 -19.6001 -19.6001 -19.3944 -19.3944 -19.3151 -19.3151 -3.9898 -3.9898 -3.9436 -3.9436 -3.2516 -3.2516 -3.0443 -3.0443 -2.9568 -2.9568 -2.7189 -2.7189 -1.9400 -1.9400 -1.7740 -1.7740 -1.5119 -1.5119 -1.3741 -1.3741 -1.2643 -1.2643 -1.2297 -1.2297 -0.9753 -0.9753 -0.9235 -0.9235 -0.8100 -0.8100 -0.5596 -0.5596 -0.5281 -0.5281 -0.4632 -0.4632 5.7078 5.7078 5.7787 5.7787 5.9012 5.9012 9.9665 9.9665 10.4161 10.4161 10.6994 10.6994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1962-0.2813 ( 13200 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3846 -31.3846 -29.4507 -29.4507 -29.4391 -29.4391 -20.5423 -20.5423 -20.5070 -20.5070 -20.4872 -20.4872 -19.5771 -19.5771 -19.3862 -19.3862 -19.3254 -19.3254 -3.8855 -3.8855 -3.8254 -3.8254 -3.2432 -3.2432 -3.1831 -3.1831 -3.1435 -3.1435 -2.9070 -2.9070 -1.9542 -1.9542 -1.8225 -1.8225 -1.5446 -1.5446 -1.3538 -1.3538 -1.1098 -1.1098 -1.0674 -1.0674 -0.9568 -0.9568 -0.9203 -0.9203 -0.8222 -0.8222 -0.5215 -0.5215 -0.4452 -0.4452 -0.4077 -0.4077 5.7034 5.7034 5.7533 5.7533 5.8693 5.8693 9.2906 9.2906 10.5106 10.5106 10.5816 10.5816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3924-0.1444 ( 13229 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3847 -31.3847 -29.4510 -29.4510 -29.4392 -29.4392 -20.5269 -20.5269 -20.5085 -20.5085 -20.4927 -20.4927 -19.5985 -19.5985 -19.3861 -19.3861 -19.3103 -19.3103 -3.9415 -3.9415 -3.8759 -3.8759 -3.3066 -3.3066 -3.1230 -3.1230 -2.9968 -2.9968 -2.8097 -2.8097 -2.1011 -2.1011 -1.6865 -1.6865 -1.4920 -1.4920 -1.4117 -1.4117 -1.2406 -1.2406 -1.1932 -1.1932 -0.8747 -0.8747 -0.8440 -0.8440 -0.7913 -0.7913 -0.5458 -0.5458 -0.4949 -0.4949 -0.4301 -0.4301 5.6971 5.6971 5.7597 5.7597 5.8853 5.8853 9.5803 9.5803 10.4617 10.4617 10.5439 10.5439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3924 0.0646 ( 13211 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3847 -31.3847 -29.4512 -29.4512 -29.4391 -29.4391 -20.5538 -20.5538 -20.4894 -20.4894 -20.4806 -20.4806 -19.5824 -19.5824 -19.3840 -19.3840 -19.3344 -19.3344 -4.0341 -4.0341 -3.7611 -3.7611 -3.2686 -3.2686 -3.1503 -3.1503 -2.9564 -2.9564 -2.8806 -2.8806 -1.9588 -1.9588 -1.7745 -1.7745 -1.4995 -1.4995 -1.3614 -1.3614 -1.2890 -1.2890 -1.1111 -1.1111 -0.9511 -0.9511 -0.9188 -0.9188 -0.8291 -0.8291 -0.5426 -0.5426 -0.4913 -0.4913 -0.4103 -0.4103 5.7142 5.7142 5.7690 5.7690 5.9004 5.9004 9.4428 9.4428 10.4780 10.4780 10.6597 10.6597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3924 0.2737 ( 13205 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4516 -29.4516 -29.4394 -29.4394 -20.5842 -20.5842 -20.4580 -20.4580 -20.4563 -20.4563 -19.5829 -19.5829 -19.3758 -19.3758 -19.3676 -19.3676 -4.1740 -4.1740 -3.7140 -3.7140 -3.2974 -3.2974 -2.9217 -2.9217 -2.8881 -2.8881 -2.7925 -2.7925 -1.8314 -1.8314 -1.7687 -1.7687 -1.5603 -1.5603 -1.4099 -1.4099 -1.3325 -1.3325 -1.2620 -1.2620 -1.1017 -1.1017 -0.8715 -0.8715 -0.8275 -0.8275 -0.6026 -0.6026 -0.5649 -0.5649 -0.3925 -0.3925 5.7225 5.7225 5.8082 5.8082 5.9333 5.9333 9.7619 9.7619 10.4205 10.4205 10.7602 10.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3924-0.7716 ( 13208 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4519 -29.4519 -29.4400 -29.4400 -20.5882 -20.5882 -20.4677 -20.4677 -20.4234 -20.4234 -19.5928 -19.5928 -19.3939 -19.3939 -19.3577 -19.3577 -4.2137 -4.2137 -3.7792 -3.7792 -3.2798 -3.2798 -2.8930 -2.8930 -2.8067 -2.8067 -2.5549 -2.5549 -1.8429 -1.8429 -1.7345 -1.7345 -1.6342 -1.6342 -1.5083 -1.5083 -1.3071 -1.3071 -1.2182 -1.2182 -1.1939 -1.1939 -0.9247 -0.9247 -0.8267 -0.8267 -0.6535 -0.6535 -0.6183 -0.6183 -0.4196 -0.4196 5.7318 5.7318 5.8238 5.8238 5.9496 5.9496 10.0422 10.0422 10.6556 10.6556 10.8644 10.8644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3924-0.5626 ( 13190 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4516 -29.4516 -29.4402 -29.4402 -20.5574 -20.5574 -20.4993 -20.4993 -20.4319 -20.4319 -19.5933 -19.5933 -19.4036 -19.4036 -19.3368 -19.3368 -4.1242 -4.1242 -3.8944 -3.8944 -3.1752 -3.1752 -2.9949 -2.9949 -2.8648 -2.8648 -2.6574 -2.6574 -1.8402 -1.8402 -1.6122 -1.6122 -1.5317 -1.5317 -1.4137 -1.4137 -1.3473 -1.3473 -1.2349 -1.2349 -1.1549 -1.1549 -1.0715 -1.0715 -0.8212 -0.8212 -0.5935 -0.5935 -0.5617 -0.5617 -0.4904 -0.4904 5.7324 5.7324 5.8059 5.8059 5.9328 5.9328 10.1429 10.1429 10.4218 10.4218 11.3259 11.3259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3924-0.3535 ( 13216 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4512 -29.4512 -29.4398 -29.4398 -20.5266 -20.5266 -20.5102 -20.5102 -20.4755 -20.4755 -19.5987 -19.5987 -19.3983 -19.3983 -19.3126 -19.3126 -3.9897 -3.9897 -3.9402 -3.9402 -3.2243 -3.2243 -3.0840 -3.0840 -2.9755 -2.9755 -2.6856 -2.6856 -2.0228 -2.0228 -1.6407 -1.6407 -1.5669 -1.5669 -1.4310 -1.4310 -1.2505 -1.2505 -1.0940 -1.0940 -1.0205 -1.0205 -0.9526 -0.9526 -0.8157 -0.8157 -0.5866 -0.5866 -0.5130 -0.5130 -0.4657 -0.4657 5.7123 5.7123 5.7756 5.7756 5.9007 5.9007 10.0688 10.0688 10.3556 10.3556 10.5804 10.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5886 0.2166 ( 13234 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4512 -29.4512 -29.4397 -29.4397 -20.5311 -20.5311 -20.5114 -20.5114 -20.4700 -20.4700 -19.6244 -19.6244 -19.3871 -19.3871 -19.2965 -19.2965 -4.0205 -4.0205 -3.9344 -3.9344 -3.3238 -3.3238 -3.0219 -3.0219 -2.8697 -2.8697 -2.5914 -2.5914 -2.1670 -2.1670 -1.7851 -1.7851 -1.6982 -1.6982 -1.3913 -1.3913 -1.2339 -1.2339 -1.0898 -1.0898 -0.8642 -0.8642 -0.8165 -0.8165 -0.7702 -0.7702 -0.6489 -0.6489 -0.5420 -0.5420 -0.4645 -0.4645 5.6920 5.6920 5.7674 5.7674 5.9047 5.9047 9.9736 9.9736 10.4654 10.4654 11.1191 11.1191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5886 0.4257 ( 13227 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4514 -29.4514 -29.4398 -29.4398 -20.5439 -20.5439 -20.5066 -20.5066 -20.4534 -20.4534 -19.6073 -19.6073 -19.3939 -19.3939 -19.3165 -19.3165 -4.0857 -4.0857 -3.8791 -3.8791 -3.2229 -3.2229 -3.1023 -3.1023 -2.8365 -2.8365 -2.6496 -2.6496 -2.0526 -2.0526 -1.6841 -1.6841 -1.6321 -1.6321 -1.3444 -1.3444 -1.2723 -1.2723 -1.1958 -1.1958 -1.0187 -1.0187 -0.8809 -0.8809 -0.8209 -0.8209 -0.5872 -0.5872 -0.5583 -0.5583 -0.4706 -0.4706 5.7158 5.7158 5.7775 5.7775 5.9214 5.9214 9.9365 9.9365 10.4725 10.4725 11.0056 11.0056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5886 0.6348 ( 13208 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4519 -29.4519 -29.4400 -29.4400 -20.5890 -20.5890 -20.4722 -20.4722 -20.4176 -20.4176 -19.5928 -19.5928 -19.3946 -19.3946 -19.3576 -19.3576 -4.2181 -4.2181 -3.7689 -3.7689 -3.2791 -3.2791 -2.8949 -2.8949 -2.7456 -2.7456 -2.6271 -2.6271 -1.9101 -1.9101 -1.7061 -1.7061 -1.5985 -1.5985 -1.4853 -1.4853 -1.3750 -1.3750 -1.2516 -1.2516 -1.0509 -1.0509 -0.9600 -0.9600 -0.8328 -0.8328 -0.6580 -0.6580 -0.6264 -0.6264 -0.4196 -0.4196 5.7299 5.7299 5.8176 5.8176 5.9573 5.9573 9.9109 9.9109 10.6479 10.6479 11.0748 11.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5886-0.4106 ( 13210 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3853 -31.3853 -29.4522 -29.4522 -29.4400 -29.4400 -20.6104 -20.6104 -20.4535 -20.4535 -20.3983 -20.3983 -19.5961 -19.5961 -19.3916 -19.3916 -19.3748 -19.3748 -4.2842 -4.2842 -3.7226 -3.7226 -3.3105 -3.3105 -2.7322 -2.7322 -2.6800 -2.6800 -2.5075 -2.5075 -1.8954 -1.8954 -1.8528 -1.8528 -1.8117 -1.8117 -1.4324 -1.4324 -1.3828 -1.3828 -1.2503 -1.2503 -1.1335 -1.1335 -0.8522 -0.8522 -0.7980 -0.7980 -0.7223 -0.7223 -0.6979 -0.6979 -0.3949 -0.3949 5.7267 5.7267 5.8411 5.8411 5.9765 5.9765 9.9288 9.9288 10.7608 10.7608 11.1778 11.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1035-0.0722 ( 13228 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3843 -31.3843 -29.4505 -29.4505 -29.4383 -29.4383 -20.5846 -20.5846 -20.4853 -20.4853 -20.4798 -20.4798 -19.5692 -19.5692 -19.3710 -19.3710 -19.3383 -19.3383 -3.7787 -3.7787 -3.7525 -3.7525 -3.2840 -3.2840 -3.2507 -3.2507 -3.1619 -3.1619 -3.0599 -3.0599 -2.0531 -2.0531 -1.8593 -1.8593 -1.7591 -1.7591 -1.1566 -1.1566 -1.0340 -1.0340 -1.0206 -1.0206 -0.8989 -0.8989 -0.8466 -0.8466 -0.7925 -0.7925 -0.5071 -0.5071 -0.4044 -0.4044 -0.3799 -0.3799 5.7005 5.7005 5.7341 5.7341 5.8523 5.8523 8.8076 8.8076 10.6401 10.6401 10.6839 10.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1035 0.1369 ( 13227 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3844 -31.3844 -29.4507 -29.4507 -29.4383 -29.4383 -20.5766 -20.5766 -20.5019 -20.5019 -20.4663 -20.4663 -19.5680 -19.5680 -19.3621 -19.3621 -19.3529 -19.3529 -3.8808 -3.8808 -3.7014 -3.7014 -3.2904 -3.2904 -3.1732 -3.1732 -3.1482 -3.1482 -3.0614 -3.0614 -1.9719 -1.9719 -1.8899 -1.8899 -1.7363 -1.7363 -1.1440 -1.1440 -1.0624 -1.0624 -1.0096 -1.0096 -0.9725 -0.9725 -0.8657 -0.8657 -0.8191 -0.8191 -0.5141 -0.5141 -0.4173 -0.4173 -0.3816 -0.3816 5.7095 5.7095 5.7453 5.7453 5.8636 5.8636 8.8975 8.8975 10.5242 10.5242 10.7635 10.7635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1035 0.3459 ( 13211 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3847 -31.3847 -29.4512 -29.4512 -29.4391 -29.4391 -20.5538 -20.5538 -20.4894 -20.4894 -20.4806 -20.4806 -19.5824 -19.5824 -19.3840 -19.3840 -19.3344 -19.3344 -4.0341 -4.0341 -3.7611 -3.7611 -3.2686 -3.2686 -3.1502 -3.1502 -2.9564 -2.9564 -2.8806 -2.8806 -1.9588 -1.9588 -1.7745 -1.7745 -1.4995 -1.4995 -1.3614 -1.3614 -1.2890 -1.2890 -1.1111 -1.1111 -0.9511 -0.9511 -0.9188 -0.9188 -0.8291 -0.8291 -0.5426 -0.5426 -0.4913 -0.4913 -0.4103 -0.4103 5.7142 5.7142 5.7690 5.7690 5.9004 5.9004 9.4428 9.4428 10.4780 10.4780 10.6597 10.6597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1035-0.6994 ( 13227 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4514 -29.4514 -29.4398 -29.4398 -20.5440 -20.5440 -20.5066 -20.5066 -20.4534 -20.4534 -19.6073 -19.6073 -19.3939 -19.3939 -19.3165 -19.3165 -4.0857 -4.0857 -3.8791 -3.8791 -3.2229 -3.2229 -3.1023 -3.1023 -2.8365 -2.8365 -2.6496 -2.6496 -2.0526 -2.0526 -1.6841 -1.6841 -1.6321 -1.6321 -1.3444 -1.3444 -1.2723 -1.2723 -1.1958 -1.1958 -1.0187 -1.0187 -0.8809 -0.8809 -0.8209 -0.8209 -0.5872 -0.5872 -0.5583 -0.5583 -0.4706 -0.4706 5.7158 5.7158 5.7775 5.7775 5.9214 5.9214 9.9365 9.9365 10.4725 10.4725 11.0056 11.0056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1035-0.4903 ( 13216 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4512 -29.4512 -29.4398 -29.4398 -20.5267 -20.5267 -20.5101 -20.5101 -20.4755 -20.4755 -19.5987 -19.5987 -19.3983 -19.3983 -19.3126 -19.3126 -3.9897 -3.9897 -3.9402 -3.9402 -3.2243 -3.2243 -3.0840 -3.0840 -2.9755 -2.9755 -2.6856 -2.6856 -2.0228 -2.0228 -1.6407 -1.6407 -1.5669 -1.5669 -1.4310 -1.4310 -1.2505 -1.2505 -1.0940 -1.0940 -1.0205 -1.0205 -0.9526 -0.9526 -0.8157 -0.8157 -0.5866 -0.5866 -0.5130 -0.5130 -0.4657 -0.4657 5.7123 5.7123 5.7756 5.7756 5.9007 5.9007 10.0688 10.0688 10.3556 10.3556 10.5804 10.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1035-0.2813 ( 13200 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3846 -31.3846 -29.4507 -29.4507 -29.4391 -29.4391 -20.5423 -20.5423 -20.5070 -20.5070 -20.4872 -20.4872 -19.5771 -19.5771 -19.3861 -19.3861 -19.3254 -19.3254 -3.8855 -3.8855 -3.8254 -3.8254 -3.2432 -3.2432 -3.1831 -3.1831 -3.1435 -3.1435 -2.9070 -2.9070 -1.9542 -1.9542 -1.8225 -1.8225 -1.5446 -1.5446 -1.3538 -1.3538 -1.1098 -1.1098 -1.0674 -1.0674 -0.9568 -0.9568 -0.9203 -0.9203 -0.8222 -0.8222 -0.5215 -0.5215 -0.4452 -0.4452 -0.4077 -0.4077 5.7034 5.7034 5.7533 5.7533 5.8693 5.8693 9.2906 9.2906 10.5105 10.5105 10.5816 10.5816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0927-0.1444 ( 13227 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3844 -31.3844 -29.4507 -29.4507 -29.4383 -29.4383 -20.5766 -20.5766 -20.5018 -20.5018 -20.4663 -20.4663 -19.5680 -19.5680 -19.3622 -19.3622 -19.3528 -19.3528 -3.8808 -3.8808 -3.7014 -3.7014 -3.2904 -3.2904 -3.1732 -3.1732 -3.1482 -3.1482 -3.0614 -3.0614 -1.9719 -1.9719 -1.8899 -1.8899 -1.7363 -1.7363 -1.1440 -1.1440 -1.0624 -1.0624 -1.0096 -1.0096 -0.9725 -0.9725 -0.8657 -0.8657 -0.8191 -0.8191 -0.5141 -0.5141 -0.4173 -0.4173 -0.3816 -0.3816 5.7095 5.7095 5.7453 5.7453 5.8636 5.8636 8.8975 8.8975 10.5242 10.5242 10.7634 10.7634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0927 0.0646 ( 13203 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3843 -31.3843 -29.4510 -29.4510 -29.4377 -29.4377 -20.5843 -20.5843 -20.4820 -20.4820 -20.4819 -20.4819 -19.5687 -19.5687 -19.3669 -19.3669 -19.3446 -19.3446 -3.7840 -3.7840 -3.7830 -3.7830 -3.3022 -3.3022 -3.1800 -3.1800 -3.1562 -3.1562 -3.0744 -3.0744 -1.9834 -1.9834 -1.8679 -1.8679 -1.8310 -1.8310 -1.0885 -1.0885 -1.0303 -1.0303 -1.0289 -1.0289 -0.9544 -0.9544 -0.8268 -0.8268 -0.7964 -0.7964 -0.5337 -0.5337 -0.4085 -0.4085 -0.3867 -0.3867 5.7272 5.7272 5.7401 5.7401 5.8633 5.8633 8.7814 8.7814 10.6593 10.6593 10.6658 10.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0927 0.2737 ( 13216 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3845 -31.3845 -29.4514 -29.4514 -29.4382 -29.4382 -20.5425 -20.5425 -20.5079 -20.5079 -20.4838 -20.4838 -19.5770 -19.5770 -19.3837 -19.3837 -19.3308 -19.3308 -3.9331 -3.9331 -3.8143 -3.8143 -3.2393 -3.2393 -3.1959 -3.1959 -3.0867 -3.0867 -2.8957 -2.8957 -1.9320 -1.9320 -1.8240 -1.8240 -1.5787 -1.5787 -1.3361 -1.3361 -1.0956 -1.0956 -1.0324 -1.0324 -1.0023 -1.0023 -0.9316 -0.9316 -0.8289 -0.8289 -0.5343 -0.5343 -0.4534 -0.4534 -0.4244 -0.4244 5.7367 5.7367 5.7675 5.7675 5.8871 5.8871 9.2389 9.2389 10.4418 10.4418 10.6482 10.6482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0927-0.7716 ( 13227 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4517 -29.4517 -29.4392 -29.4392 -20.5263 -20.5263 -20.5109 -20.5109 -20.4737 -20.4737 -19.5995 -19.5995 -19.3945 -19.3945 -19.3175 -19.3175 -4.0066 -4.0066 -3.9424 -3.9424 -3.2405 -3.2405 -3.0820 -3.0820 -2.9403 -2.9403 -2.6595 -2.6595 -1.9994 -1.9994 -1.6943 -1.6943 -1.5403 -1.5403 -1.4033 -1.4033 -1.2852 -1.2852 -1.1318 -1.1318 -1.0107 -1.0107 -0.9430 -0.9430 -0.8161 -0.8161 -0.5844 -0.5844 -0.5239 -0.5239 -0.4721 -0.4721 5.7308 5.7308 5.7908 5.7908 5.9111 5.9111 9.9336 9.9336 10.3906 10.3906 10.6488 10.6488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0927-0.5626 ( 13217 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4514 -29.4514 -29.4398 -29.4398 -20.5408 -20.5408 -20.5051 -20.5051 -20.4587 -20.4587 -19.6062 -19.6062 -19.3931 -19.3931 -19.3177 -19.3177 -4.0434 -4.0434 -3.9289 -3.9289 -3.2762 -3.2762 -3.0237 -3.0237 -2.8737 -2.8737 -2.6276 -2.6276 -2.0456 -2.0456 -1.6887 -1.6887 -1.6309 -1.6309 -1.3438 -1.3438 -1.2804 -1.2804 -1.1572 -1.1572 -1.0081 -1.0081 -0.9306 -0.9306 -0.8102 -0.8102 -0.6185 -0.6185 -0.5633 -0.5633 -0.4458 -0.4458 5.7161 5.7161 5.7928 5.7928 5.9084 5.9084 10.1017 10.1017 10.3374 10.3374 10.9296 10.9296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0927-0.3535 ( 13220 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3847 -31.3847 -29.4509 -29.4509 -29.4393 -29.4393 -20.5479 -20.5479 -20.5006 -20.5006 -20.4765 -20.4765 -19.5816 -19.5816 -19.3861 -19.3861 -19.3317 -19.3317 -4.0079 -4.0079 -3.7803 -3.7803 -3.2927 -3.2927 -3.1173 -3.1173 -3.0069 -3.0069 -2.8624 -2.8624 -1.9626 -1.9626 -1.7241 -1.7241 -1.5332 -1.5332 -1.4015 -1.4015 -1.2496 -1.2496 -1.0676 -1.0676 -0.9694 -0.9694 -0.9249 -0.9249 -0.8401 -0.8401 -0.5422 -0.5422 -0.5045 -0.5045 -0.3954 -0.3954 5.7085 5.7085 5.7703 5.7703 5.8847 5.8847 9.5342 9.5342 10.4039 10.4039 10.6418 10.6418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2889-0.2166 ( 13211 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3847 -31.3847 -29.4512 -29.4512 -29.4391 -29.4391 -20.5450 -20.5450 -20.5078 -20.5078 -20.4713 -20.4713 -19.5824 -19.5824 -19.3856 -19.3856 -19.3325 -19.3325 -4.0231 -4.0231 -3.7738 -3.7738 -3.2717 -3.2717 -3.1003 -3.1003 -3.0734 -3.0734 -2.8196 -2.8196 -1.9546 -1.9546 -1.6767 -1.6767 -1.6077 -1.6077 -1.3868 -1.3868 -1.2079 -1.2079 -1.0673 -1.0673 -1.0011 -1.0011 -0.9447 -0.9447 -0.8378 -0.8378 -0.5502 -0.5502 -0.4738 -0.4738 -0.4207 -0.4207 5.7187 5.7187 5.7746 5.7746 5.8918 5.8918 9.5637 9.5637 10.2958 10.2958 10.6805 10.6805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2889-0.0076 ( 13216 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3845 -31.3845 -29.4514 -29.4514 -29.4382 -29.4382 -20.5425 -20.5425 -20.5078 -20.5078 -20.4839 -20.4839 -19.5770 -19.5770 -19.3837 -19.3837 -19.3308 -19.3308 -3.9331 -3.9331 -3.8143 -3.8143 -3.2393 -3.2393 -3.1959 -3.1959 -3.0867 -3.0867 -2.8956 -2.8956 -1.9320 -1.9320 -1.8240 -1.8240 -1.5787 -1.5787 -1.3361 -1.3361 -1.0956 -1.0956 -1.0324 -1.0324 -1.0023 -1.0023 -0.9316 -0.9316 -0.8289 -0.8289 -0.5343 -0.5343 -0.4534 -0.4534 -0.4244 -0.4244 5.7367 5.7367 5.7675 5.7675 5.8871 5.8871 9.2389 9.2389 10.4418 10.4418 10.6482 10.6482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2889 0.2015 ( 13228 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3847 -31.3847 -29.4519 -29.4519 -29.4382 -29.4382 -20.5484 -20.5484 -20.4985 -20.4985 -20.4750 -20.4750 -19.5818 -19.5818 -19.3836 -19.3836 -19.3379 -19.3379 -4.0440 -4.0440 -3.7929 -3.7929 -3.2692 -3.2692 -3.0926 -3.0926 -3.0059 -3.0059 -2.8355 -2.8355 -1.8947 -1.8947 -1.7457 -1.7457 -1.6003 -1.6003 -1.3433 -1.3433 -1.2644 -1.2644 -1.0422 -1.0422 -1.0231 -1.0231 -0.9394 -0.9394 -0.8448 -0.8448 -0.5564 -0.5564 -0.4937 -0.4937 -0.4273 -0.4273 5.7485 5.7485 5.7918 5.7918 5.9084 5.9084 9.4717 9.4717 10.3646 10.3646 10.6684 10.6684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2889-0.8438 ( 13221 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4521 -29.4521 -29.4391 -29.4391 -20.5576 -20.5576 -20.4831 -20.4831 -20.4584 -20.4584 -19.5888 -19.5888 -19.3950 -19.3950 -19.3405 -19.3405 -4.1194 -4.1194 -3.8534 -3.8534 -3.2238 -3.2238 -3.0731 -3.0731 -2.8927 -2.8927 -2.6147 -2.6147 -1.7750 -1.7750 -1.7013 -1.7013 -1.6228 -1.6228 -1.4720 -1.4720 -1.2896 -1.2896 -1.2063 -1.2063 -1.0369 -1.0369 -0.9525 -0.9525 -0.9157 -0.9157 -0.5952 -0.5952 -0.5425 -0.5425 -0.4563 -0.4563 5.7560 5.7560 5.8160 5.8160 5.9287 5.9287 10.1151 10.1151 10.2873 10.2873 10.6300 10.6300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2889-0.6348 ( 13213 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3851 -31.3851 -29.4519 -29.4519 -29.4399 -29.4399 -20.5545 -20.5545 -20.5005 -20.5005 -20.4333 -20.4333 -19.5942 -19.5942 -19.3962 -19.3962 -19.3438 -19.3438 -4.1040 -4.1040 -3.9291 -3.9291 -3.1991 -3.1991 -3.0425 -3.0425 -2.8043 -2.8043 -2.5807 -2.5807 -1.8023 -1.8023 -1.6639 -1.6639 -1.6284 -1.6284 -1.4076 -1.4076 -1.3349 -1.3349 -1.2216 -1.2216 -1.1106 -1.1106 -0.9789 -0.9789 -0.9389 -0.9389 -0.6344 -0.6344 -0.5233 -0.5233 -0.4896 -0.4896 5.7476 5.7476 5.8162 5.8162 5.9308 5.9308 10.1896 10.1896 10.4038 10.4038 11.3409 11.3409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2889-0.4257 ( 13204 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4514 -29.4514 -29.4399 -29.4399 -20.5577 -20.5577 -20.4852 -20.4852 -20.4585 -20.4585 -19.5887 -19.5887 -19.3975 -19.3975 -19.3353 -19.3353 -4.0998 -4.0998 -3.8446 -3.8446 -3.2432 -3.2432 -3.0382 -3.0382 -2.9204 -2.9204 -2.6708 -2.6708 -1.8047 -1.8047 -1.7260 -1.7260 -1.5940 -1.5940 -1.4415 -1.4415 -1.2759 -1.2759 -1.2078 -1.2078 -1.0109 -1.0109 -0.9553 -0.9553 -0.9118 -0.9118 -0.5841 -0.5841 -0.5569 -0.5569 -0.4325 -0.4325 5.7278 5.7278 5.7944 5.7944 5.9141 5.9141 10.1611 10.1611 10.3406 10.3406 10.6279 10.6279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6921 0.1444 ( 13227 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4514 -29.4514 -29.4398 -29.4398 -20.5447 -20.5447 -20.4968 -20.4968 -20.4629 -20.4629 -19.6074 -19.6074 -19.3931 -19.3931 -19.3167 -19.3167 -4.0611 -4.0611 -3.9128 -3.9128 -3.2684 -3.2684 -2.9836 -2.9836 -2.9484 -2.9484 -2.5923 -2.5923 -1.9943 -1.9943 -1.7801 -1.7801 -1.6012 -1.6012 -1.3606 -1.3606 -1.3242 -1.3242 -1.0911 -1.0911 -0.9948 -0.9948 -0.9503 -0.9503 -0.8172 -0.8172 -0.6193 -0.6193 -0.5110 -0.5110 -0.4849 -0.4849 5.7161 5.7161 5.7878 5.7878 5.9116 5.9116 10.1155 10.1155 10.4616 10.4616 10.7161 10.7161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6921 0.3535 ( 13227 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4517 -29.4517 -29.4392 -29.4392 -20.5262 -20.5262 -20.5109 -20.5109 -20.4737 -20.4737 -19.5995 -19.5995 -19.3945 -19.3945 -19.3175 -19.3175 -4.0066 -4.0066 -3.9424 -3.9424 -3.2405 -3.2405 -3.0820 -3.0820 -2.9403 -2.9403 -2.6595 -2.6595 -1.9994 -1.9994 -1.6943 -1.6943 -1.5403 -1.5403 -1.4033 -1.4033 -1.2852 -1.2852 -1.1318 -1.1318 -1.0107 -1.0107 -0.9430 -0.9430 -0.8161 -0.8161 -0.5844 -0.5844 -0.5239 -0.5239 -0.4721 -0.4721 5.7308 5.7308 5.7908 5.7908 5.9111 5.9111 9.9336 9.9336 10.3906 10.3906 10.6488 10.6488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6921 0.5626 ( 13221 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4521 -29.4521 -29.4391 -29.4391 -20.5582 -20.5582 -20.4921 -20.4921 -20.4483 -20.4483 -19.5889 -19.5889 -19.3955 -19.3955 -19.3405 -19.3405 -4.1254 -4.1254 -3.8436 -3.8436 -3.2349 -3.2349 -3.0341 -3.0341 -2.8787 -2.8787 -2.6671 -2.6671 -1.8419 -1.8419 -1.7113 -1.7113 -1.5782 -1.5782 -1.4150 -1.4150 -1.3020 -1.3020 -1.2184 -1.2184 -1.0110 -1.0110 -0.9657 -0.9657 -0.9040 -0.9040 -0.6008 -0.6008 -0.5617 -0.5617 -0.4478 -0.4478 5.7540 5.7540 5.8087 5.8087 5.9378 5.9378 9.8561 9.8561 10.5556 10.5556 10.6666 10.6666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6921-0.4828 ( 13206 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3851 -31.3851 -29.4524 -29.4524 -29.4394 -29.4394 -20.5875 -20.5875 -20.4696 -20.4696 -20.4205 -20.4205 -19.5923 -19.5923 -19.3906 -19.3906 -19.3635 -19.3635 -4.2203 -4.2203 -3.7910 -3.7910 -3.2821 -3.2821 -2.8746 -2.8746 -2.7968 -2.7968 -2.5397 -2.5397 -1.8371 -1.8371 -1.7021 -1.7021 -1.6674 -1.6674 -1.4707 -1.4707 -1.3771 -1.3771 -1.2566 -1.2566 -1.1022 -1.1022 -0.9692 -0.9692 -0.8285 -0.8285 -0.6548 -0.6548 -0.6304 -0.6304 -0.4252 -0.4252 5.7505 5.7505 5.8381 5.8381 5.9601 5.9601 9.9791 9.9791 10.6163 10.6163 10.9229 10.9229 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 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 = 0.1667-0.6921-0.2737 ( 13212 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4521 -29.4521 -29.4400 -29.4400 -20.5797 -20.5797 -20.4878 -20.4878 -20.4060 -20.4060 -19.5917 -19.5917 -19.3882 -19.3882 -19.3699 -19.3699 -4.2012 -4.2012 -3.8346 -3.8346 -3.2435 -3.2435 -2.9471 -2.9471 -2.6974 -2.6974 -2.5650 -2.5650 -1.8050 -1.8050 -1.7190 -1.7190 -1.6035 -1.6035 -1.4783 -1.4783 -1.3947 -1.3947 -1.2009 -1.2009 -1.1143 -1.1143 -0.9840 -0.9840 -0.9305 -0.9305 -0.6960 -0.6960 -0.5920 -0.5920 -0.4416 -0.4416 5.7493 5.7493 5.8313 5.8313 5.9562 5.9562 10.0733 10.0733 10.5129 10.5129 11.4264 11.4264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6921-0.0646 ( 13224 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4516 -29.4516 -29.4402 -29.4402 -20.5524 -20.5524 -20.5092 -20.5092 -20.4268 -20.4268 -19.5950 -19.5950 -19.3993 -19.3993 -19.3395 -19.3395 -4.1208 -4.1208 -3.8988 -3.8988 -3.1397 -3.1397 -3.0819 -3.0819 -2.8274 -2.8274 -2.6170 -2.6170 -1.8263 -1.8263 -1.6623 -1.6623 -1.6274 -1.6274 -1.4210 -1.4210 -1.2975 -1.2975 -1.2114 -1.2114 -1.0857 -1.0857 -0.9818 -0.9818 -0.9319 -0.9319 -0.6307 -0.6307 -0.5238 -0.5238 -0.4989 -0.4989 5.7404 5.7404 5.7961 5.7961 5.9348 5.9348 10.1310 10.1310 10.4413 10.4413 11.3537 11.3537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4959 0.0722 ( 13216 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4512 -29.4512 -29.4398 -29.4398 -20.5232 -20.5232 -20.5145 -20.5145 -20.4746 -20.4746 -19.6001 -19.6001 -19.3944 -19.3944 -19.3151 -19.3151 -3.9898 -3.9898 -3.9436 -3.9436 -3.2516 -3.2516 -3.0443 -3.0443 -2.9568 -2.9568 -2.7189 -2.7189 -1.9400 -1.9400 -1.7740 -1.7740 -1.5118 -1.5118 -1.3741 -1.3741 -1.2643 -1.2643 -1.2297 -1.2297 -0.9753 -0.9753 -0.9235 -0.9235 -0.8100 -0.8100 -0.5596 -0.5596 -0.5281 -0.5281 -0.4632 -0.4632 5.7078 5.7078 5.7787 5.7787 5.9012 5.9012 9.9665 9.9665 10.4161 10.4161 10.6994 10.6994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4959 0.2813 ( 13217 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4514 -29.4514 -29.4398 -29.4398 -20.5408 -20.5408 -20.5050 -20.5050 -20.4588 -20.4588 -19.6062 -19.6062 -19.3931 -19.3931 -19.3177 -19.3177 -4.0434 -4.0434 -3.9289 -3.9289 -3.2762 -3.2762 -3.0237 -3.0237 -2.8737 -2.8737 -2.6276 -2.6276 -2.0456 -2.0456 -1.6887 -1.6887 -1.6309 -1.6309 -1.3438 -1.3438 -1.2804 -1.2804 -1.1572 -1.1572 -1.0081 -1.0081 -0.9306 -0.9306 -0.8101 -0.8101 -0.6185 -0.6185 -0.5633 -0.5633 -0.4458 -0.4458 5.7161 5.7161 5.7928 5.7928 5.9084 5.9084 10.1017 10.1017 10.3374 10.3374 10.9296 10.9296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4959 0.4903 ( 13213 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3851 -31.3851 -29.4519 -29.4519 -29.4399 -29.4399 -20.5467 -20.5467 -20.5182 -20.5182 -20.4226 -20.4226 -19.5942 -19.5942 -19.3987 -19.3987 -19.3420 -19.3420 -4.1184 -4.1184 -3.9069 -3.9069 -3.1530 -3.1530 -3.0760 -3.0760 -2.7801 -2.7801 -2.6446 -2.6446 -1.9421 -1.9421 -1.5733 -1.5733 -1.4987 -1.4987 -1.4163 -1.4163 -1.2929 -1.2929 -1.2491 -1.2491 -1.1822 -1.1822 -0.9803 -0.9803 -0.9053 -0.9053 -0.6450 -0.6450 -0.5491 -0.5491 -0.4801 -0.4801 5.7479 5.7479 5.8082 5.8082 5.9389 5.9389 10.1469 10.1469 10.3128 10.3128 11.4971 11.4971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4959-0.5550 ( 13212 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4521 -29.4521 -29.4400 -29.4400 -20.5801 -20.5801 -20.4870 -20.4870 -20.4064 -20.4064 -19.5918 -19.5918 -19.3886 -19.3886 -19.3696 -19.3696 -4.2001 -4.2001 -3.8369 -3.8369 -3.2419 -3.2419 -2.9427 -2.9427 -2.7095 -2.7095 -2.5594 -2.5594 -1.8234 -1.8234 -1.6621 -1.6621 -1.6345 -1.6345 -1.4960 -1.4960 -1.3505 -1.3505 -1.2453 -1.2453 -1.1138 -1.1138 -0.9805 -0.9805 -0.9221 -0.9221 -0.7008 -0.7008 -0.5822 -0.5822 -0.4468 -0.4468 5.7543 5.7543 5.8232 5.8232 5.9596 5.9596 10.0586 10.0586 10.5308 10.5308 11.4484 11.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4959-0.3459 ( 13213 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4519 -29.4519 -29.4399 -29.4399 -20.5873 -20.5873 -20.4713 -20.4713 -20.4208 -20.4208 -19.5918 -19.5918 -19.3919 -19.3919 -19.3606 -19.3606 -4.2072 -4.2072 -3.7837 -3.7837 -3.3015 -3.3015 -2.8426 -2.8426 -2.7885 -2.7885 -2.6125 -2.6125 -1.8970 -1.8970 -1.7297 -1.7297 -1.5869 -1.5869 -1.4274 -1.4274 -1.3844 -1.3844 -1.2420 -1.2420 -1.0954 -1.0954 -0.9832 -0.9832 -0.8260 -0.8260 -0.6563 -0.6563 -0.6362 -0.6362 -0.4096 -0.4096 5.7344 5.7344 5.8251 5.8251 5.9477 5.9477 10.0219 10.0219 10.5468 10.5468 11.0482 11.0482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4959-0.1369 ( 13204 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4514 -29.4514 -29.4399 -29.4399 -20.5574 -20.5574 -20.4958 -20.4958 -20.4478 -20.4478 -19.5888 -19.5888 -19.3971 -19.3971 -19.3360 -19.3360 -4.1087 -4.1087 -3.8300 -3.8300 -3.2534 -3.2534 -3.0100 -3.0100 -2.8879 -2.8879 -2.7277 -2.7277 -1.8651 -1.8651 -1.7542 -1.7542 -1.5116 -1.5116 -1.4304 -1.4304 -1.3082 -1.3082 -1.1693 -1.1693 -1.0115 -1.0115 -0.9623 -0.9623 -0.8952 -0.8952 -0.5952 -0.5952 -0.5704 -0.5704 -0.4258 -0.4258 5.7251 5.7251 5.7901 5.7901 5.9204 5.9204 9.9339 9.9339 10.4664 10.4664 10.7737 10.7737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2997-0.0000 ( 13200 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3846 -31.3846 -29.4507 -29.4507 -29.4391 -29.4391 -20.5423 -20.5423 -20.5070 -20.5070 -20.4872 -20.4872 -19.5771 -19.5771 -19.3861 -19.3861 -19.3254 -19.3254 -3.8855 -3.8855 -3.8254 -3.8254 -3.2432 -3.2432 -3.1831 -3.1831 -3.1435 -3.1435 -2.9070 -2.9070 -1.9542 -1.9542 -1.8225 -1.8225 -1.5446 -1.5446 -1.3538 -1.3538 -1.1098 -1.1098 -1.0674 -1.0674 -0.9568 -0.9568 -0.9203 -0.9203 -0.8222 -0.8222 -0.5215 -0.5215 -0.4452 -0.4452 -0.4077 -0.4077 5.7034 5.7034 5.7533 5.7533 5.8693 5.8693 9.2906 9.2906 10.5105 10.5105 10.5816 10.5816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2997 0.2091 ( 13220 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3847 -31.3847 -29.4509 -29.4509 -29.4393 -29.4393 -20.5479 -20.5479 -20.5006 -20.5006 -20.4765 -20.4765 -19.5816 -19.5816 -19.3861 -19.3861 -19.3317 -19.3317 -4.0079 -4.0079 -3.7803 -3.7803 -3.2927 -3.2927 -3.1173 -3.1173 -3.0069 -3.0069 -2.8624 -2.8624 -1.9626 -1.9626 -1.7241 -1.7241 -1.5332 -1.5332 -1.4015 -1.4015 -1.2496 -1.2496 -1.0676 -1.0676 -0.9694 -0.9694 -0.9249 -0.9249 -0.8401 -0.8401 -0.5422 -0.5422 -0.5045 -0.5045 -0.3953 -0.3953 5.7085 5.7085 5.7703 5.7703 5.8847 5.8847 9.5342 9.5342 10.4039 10.4039 10.6418 10.6418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2997 0.4181 ( 13204 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4514 -29.4514 -29.4399 -29.4399 -20.5574 -20.5574 -20.4958 -20.4958 -20.4478 -20.4478 -19.5888 -19.5888 -19.3971 -19.3971 -19.3360 -19.3360 -4.1087 -4.1087 -3.8300 -3.8300 -3.2534 -3.2534 -3.0100 -3.0100 -2.8879 -2.8879 -2.7277 -2.7277 -1.8651 -1.8651 -1.7542 -1.7542 -1.5116 -1.5116 -1.4304 -1.4304 -1.3082 -1.3082 -1.1693 -1.1693 -1.0116 -1.0116 -0.9622 -0.9622 -0.8952 -0.8952 -0.5952 -0.5952 -0.5704 -0.5704 -0.4258 -0.4258 5.7251 5.7251 5.7901 5.7901 5.9204 5.9204 9.9339 9.9339 10.4664 10.4664 10.7737 10.7737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2997-0.6272 ( 13224 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4516 -29.4516 -29.4402 -29.4402 -20.5524 -20.5524 -20.5091 -20.5091 -20.4268 -20.4268 -19.5950 -19.5950 -19.3993 -19.3993 -19.3395 -19.3395 -4.1208 -4.1208 -3.8988 -3.8988 -3.1397 -3.1397 -3.0819 -3.0819 -2.8274 -2.8274 -2.6170 -2.6170 -1.8263 -1.8263 -1.6623 -1.6623 -1.6274 -1.6274 -1.4210 -1.4210 -1.2975 -1.2975 -1.2114 -1.2114 -1.0857 -1.0857 -0.9818 -0.9818 -0.9319 -0.9319 -0.6307 -0.6307 -0.5238 -0.5238 -0.4989 -0.4989 5.7404 5.7404 5.7961 5.7961 5.9348 5.9348 10.1310 10.1310 10.4413 10.4413 11.3537 11.3537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2997-0.4181 ( 13204 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4514 -29.4514 -29.4399 -29.4399 -20.5577 -20.5577 -20.4852 -20.4852 -20.4585 -20.4585 -19.5887 -19.5887 -19.3975 -19.3975 -19.3353 -19.3353 -4.0998 -4.0998 -3.8445 -3.8445 -3.2432 -3.2432 -3.0382 -3.0382 -2.9205 -2.9205 -2.6708 -2.6708 -1.8047 -1.8047 -1.7260 -1.7260 -1.5940 -1.5940 -1.4415 -1.4415 -1.2759 -1.2759 -1.2078 -1.2078 -1.0109 -1.0109 -0.9553 -0.9553 -0.9118 -0.9118 -0.5841 -0.5841 -0.5569 -0.5569 -0.4325 -0.4325 5.7278 5.7278 5.7944 5.7944 5.9141 5.9141 10.1611 10.1611 10.3406 10.3406 10.6279 10.6279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2997-0.2091 ( 13220 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3847 -31.3847 -29.4509 -29.4509 -29.4393 -29.4393 -20.5479 -20.5479 -20.5006 -20.5006 -20.4765 -20.4765 -19.5816 -19.5816 -19.3861 -19.3861 -19.3317 -19.3317 -4.0079 -4.0079 -3.7803 -3.7803 -3.2927 -3.2927 -3.1173 -3.1173 -3.0069 -3.0069 -2.8624 -2.8624 -1.9626 -1.9626 -1.7241 -1.7241 -1.5332 -1.5332 -1.4015 -1.4015 -1.2496 -1.2496 -1.0676 -1.0676 -0.9694 -0.9694 -0.9249 -0.9249 -0.8401 -0.8401 -0.5422 -0.5422 -0.5045 -0.5045 -0.3953 -0.3953 5.7085 5.7085 5.7703 5.7703 5.8847 5.8847 9.5342 9.5342 10.4039 10.4039 10.6418 10.6418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2070-0.1444 ( 13229 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3847 -31.3847 -29.4510 -29.4510 -29.4392 -29.4392 -20.5270 -20.5270 -20.5085 -20.5085 -20.4927 -20.4927 -19.5985 -19.5985 -19.3861 -19.3861 -19.3103 -19.3103 -3.9415 -3.9415 -3.8759 -3.8759 -3.3066 -3.3066 -3.1230 -3.1230 -2.9968 -2.9968 -2.8097 -2.8097 -2.1011 -2.1011 -1.6865 -1.6865 -1.4920 -1.4920 -1.4117 -1.4117 -1.2406 -1.2406 -1.1932 -1.1932 -0.8747 -0.8747 -0.8440 -0.8440 -0.7913 -0.7913 -0.5458 -0.5458 -0.4949 -0.4949 -0.4301 -0.4301 5.6971 5.6971 5.7597 5.7597 5.8853 5.8853 9.5803 9.5803 10.4617 10.4617 10.5439 10.5439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2070 0.0646 ( 13211 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3847 -31.3847 -29.4512 -29.4512 -29.4391 -29.4391 -20.5450 -20.5450 -20.5079 -20.5079 -20.4712 -20.4712 -19.5824 -19.5824 -19.3856 -19.3856 -19.3325 -19.3325 -4.0231 -4.0231 -3.7737 -3.7737 -3.2717 -3.2717 -3.1003 -3.1003 -3.0734 -3.0734 -2.8196 -2.8196 -1.9546 -1.9546 -1.6767 -1.6767 -1.6077 -1.6077 -1.3868 -1.3868 -1.2079 -1.2079 -1.0673 -1.0673 -1.0011 -1.0011 -0.9447 -0.9447 -0.8378 -0.8378 -0.5502 -0.5502 -0.4738 -0.4738 -0.4206 -0.4206 5.7187 5.7187 5.7746 5.7746 5.8918 5.8918 9.5637 9.5637 10.2958 10.2958 10.6805 10.6805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2070 0.2737 ( 13205 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4516 -29.4516 -29.4394 -29.4394 -20.5842 -20.5842 -20.4580 -20.4580 -20.4563 -20.4563 -19.5829 -19.5829 -19.3758 -19.3758 -19.3676 -19.3676 -4.1740 -4.1740 -3.7140 -3.7140 -3.2974 -3.2974 -2.9217 -2.9217 -2.8881 -2.8881 -2.7925 -2.7925 -1.8314 -1.8314 -1.7687 -1.7687 -1.5603 -1.5603 -1.4099 -1.4099 -1.3325 -1.3325 -1.2620 -1.2620 -1.1017 -1.1017 -0.8715 -0.8715 -0.8275 -0.8275 -0.6025 -0.6025 -0.5649 -0.5649 -0.3925 -0.3925 5.7225 5.7225 5.8082 5.8082 5.9333 5.9333 9.7619 9.7619 10.4205 10.4205 10.7602 10.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2070-0.7716 ( 13208 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4519 -29.4519 -29.4400 -29.4400 -20.5890 -20.5890 -20.4722 -20.4722 -20.4176 -20.4176 -19.5928 -19.5928 -19.3946 -19.3946 -19.3576 -19.3576 -4.2181 -4.2181 -3.7689 -3.7689 -3.2791 -3.2791 -2.8949 -2.8949 -2.7456 -2.7456 -2.6271 -2.6271 -1.9101 -1.9101 -1.7061 -1.7061 -1.5985 -1.5985 -1.4852 -1.4852 -1.3750 -1.3750 -1.2516 -1.2516 -1.0509 -1.0509 -0.9600 -0.9600 -0.8328 -0.8328 -0.6580 -0.6580 -0.6264 -0.6264 -0.4196 -0.4196 5.7299 5.7299 5.8176 5.8176 5.9573 5.9573 9.9109 9.9109 10.6479 10.6479 11.0748 11.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2070-0.5626 ( 13190 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4516 -29.4516 -29.4402 -29.4402 -20.5574 -20.5574 -20.4993 -20.4993 -20.4319 -20.4319 -19.5933 -19.5933 -19.4036 -19.4036 -19.3368 -19.3368 -4.1242 -4.1242 -3.8944 -3.8944 -3.1752 -3.1752 -2.9949 -2.9949 -2.8648 -2.8648 -2.6574 -2.6574 -1.8402 -1.8402 -1.6122 -1.6122 -1.5317 -1.5317 -1.4137 -1.4137 -1.3473 -1.3473 -1.2349 -1.2349 -1.1549 -1.1549 -1.0715 -1.0715 -0.8212 -0.8212 -0.5935 -0.5935 -0.5617 -0.5617 -0.4904 -0.4904 5.7324 5.7324 5.8059 5.8059 5.9328 5.9328 10.1429 10.1429 10.4218 10.4218 11.3259 11.3259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2070-0.3535 ( 13216 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4512 -29.4512 -29.4398 -29.4398 -20.5233 -20.5233 -20.5145 -20.5145 -20.4745 -20.4745 -19.6001 -19.6001 -19.3944 -19.3944 -19.3151 -19.3151 -3.9898 -3.9898 -3.9436 -3.9436 -3.2516 -3.2516 -3.0443 -3.0443 -2.9568 -2.9568 -2.7189 -2.7189 -1.9400 -1.9400 -1.7740 -1.7740 -1.5119 -1.5119 -1.3741 -1.3741 -1.2643 -1.2643 -1.2297 -1.2297 -0.9753 -0.9753 -0.9235 -0.9235 -0.8100 -0.8100 -0.5596 -0.5596 -0.5281 -0.5281 -0.4632 -0.4632 5.7078 5.7078 5.7787 5.7787 5.9012 5.9012 9.9665 9.9665 10.4161 10.4161 10.6994 10.6994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0108-0.2166 ( 13211 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3847 -31.3847 -29.4512 -29.4512 -29.4391 -29.4391 -20.5538 -20.5538 -20.4894 -20.4894 -20.4806 -20.4806 -19.5824 -19.5824 -19.3840 -19.3840 -19.3344 -19.3344 -4.0341 -4.0341 -3.7612 -3.7612 -3.2686 -3.2686 -3.1502 -3.1502 -2.9564 -2.9564 -2.8806 -2.8806 -1.9588 -1.9588 -1.7745 -1.7745 -1.4995 -1.4995 -1.3614 -1.3614 -1.2889 -1.2889 -1.1111 -1.1111 -0.9511 -0.9511 -0.9188 -0.9188 -0.8291 -0.8291 -0.5426 -0.5426 -0.4913 -0.4913 -0.4103 -0.4103 5.7142 5.7142 5.7690 5.7690 5.9004 5.9004 9.4428 9.4428 10.4780 10.4780 10.6596 10.6596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0108-0.0076 ( 13216 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3845 -31.3845 -29.4514 -29.4514 -29.4382 -29.4382 -20.5425 -20.5425 -20.5078 -20.5078 -20.4839 -20.4839 -19.5770 -19.5770 -19.3837 -19.3837 -19.3308 -19.3308 -3.9331 -3.9331 -3.8143 -3.8143 -3.2393 -3.2393 -3.1959 -3.1959 -3.0867 -3.0867 -2.8956 -2.8956 -1.9320 -1.9320 -1.8240 -1.8240 -1.5787 -1.5787 -1.3361 -1.3361 -1.0956 -1.0956 -1.0324 -1.0324 -1.0023 -1.0023 -0.9316 -0.9316 -0.8289 -0.8289 -0.5343 -0.5343 -0.4534 -0.4534 -0.4244 -0.4244 5.7367 5.7367 5.7675 5.7675 5.8871 5.8871 9.2389 9.2389 10.4418 10.4418 10.6482 10.6482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0108 0.2015 ( 13228 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3847 -31.3847 -29.4519 -29.4519 -29.4382 -29.4382 -20.5484 -20.5484 -20.4985 -20.4985 -20.4750 -20.4750 -19.5818 -19.5818 -19.3836 -19.3836 -19.3379 -19.3379 -4.0440 -4.0440 -3.7929 -3.7929 -3.2692 -3.2692 -3.0926 -3.0926 -3.0059 -3.0059 -2.8355 -2.8355 -1.8947 -1.8947 -1.7457 -1.7457 -1.6003 -1.6003 -1.3433 -1.3433 -1.2644 -1.2644 -1.0422 -1.0422 -1.0231 -1.0231 -0.9394 -0.9394 -0.8448 -0.8448 -0.5564 -0.5564 -0.4937 -0.4937 -0.4273 -0.4273 5.7485 5.7485 5.7918 5.7918 5.9084 5.9084 9.4717 9.4717 10.3646 10.3646 10.6684 10.6684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0108-0.8438 ( 13221 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4521 -29.4521 -29.4391 -29.4391 -20.5582 -20.5582 -20.4922 -20.4922 -20.4483 -20.4483 -19.5889 -19.5889 -19.3955 -19.3955 -19.3405 -19.3405 -4.1254 -4.1254 -3.8436 -3.8436 -3.2349 -3.2349 -3.0341 -3.0341 -2.8787 -2.8787 -2.6671 -2.6671 -1.8419 -1.8419 -1.7113 -1.7113 -1.5782 -1.5782 -1.4150 -1.4150 -1.3020 -1.3020 -1.2184 -1.2184 -1.0110 -1.0110 -0.9657 -0.9657 -0.9040 -0.9040 -0.6008 -0.6008 -0.5618 -0.5618 -0.4478 -0.4478 5.7540 5.7540 5.8087 5.8087 5.9378 5.9378 9.8561 9.8561 10.5556 10.5556 10.6666 10.6666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0108-0.6348 ( 13213 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3851 -31.3851 -29.4519 -29.4519 -29.4399 -29.4399 -20.5467 -20.5467 -20.5183 -20.5183 -20.4225 -20.4225 -19.5942 -19.5942 -19.3987 -19.3987 -19.3421 -19.3421 -4.1184 -4.1184 -3.9069 -3.9069 -3.1531 -3.1531 -3.0760 -3.0760 -2.7801 -2.7801 -2.6446 -2.6446 -1.9421 -1.9421 -1.5733 -1.5733 -1.4987 -1.4987 -1.4163 -1.4163 -1.2929 -1.2929 -1.2491 -1.2491 -1.1822 -1.1822 -0.9803 -0.9803 -0.9053 -0.9053 -0.6450 -0.6450 -0.5491 -0.5491 -0.4801 -0.4801 5.7479 5.7479 5.8082 5.8082 5.9389 5.9389 10.1469 10.1469 10.3128 10.3128 11.4971 11.4971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0108-0.4257 ( 13204 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4514 -29.4514 -29.4399 -29.4399 -20.5574 -20.5574 -20.4958 -20.4958 -20.4478 -20.4478 -19.5888 -19.5888 -19.3971 -19.3971 -19.3360 -19.3360 -4.1087 -4.1087 -3.8300 -3.8300 -3.2534 -3.2534 -3.0100 -3.0100 -2.8879 -2.8879 -2.7277 -2.7277 -1.8651 -1.8651 -1.7542 -1.7542 -1.5116 -1.5116 -1.4304 -1.4304 -1.3082 -1.3082 -1.1693 -1.1693 -1.0116 -1.0116 -0.9623 -0.9623 -0.8952 -0.8952 -0.5952 -0.5952 -0.5704 -0.5704 -0.4258 -0.4258 5.7251 5.7251 5.7901 5.7901 5.9204 5.9204 9.9339 9.9339 10.4664 10.4664 10.7737 10.7737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1854-0.2888 ( 13205 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4516 -29.4516 -29.4394 -29.4394 -20.5842 -20.5842 -20.4580 -20.4580 -20.4563 -20.4563 -19.5829 -19.5829 -19.3758 -19.3758 -19.3676 -19.3676 -4.1740 -4.1740 -3.7140 -3.7140 -3.2974 -3.2974 -2.9217 -2.9217 -2.8881 -2.8881 -2.7925 -2.7925 -1.8314 -1.8314 -1.7687 -1.7687 -1.5603 -1.5603 -1.4099 -1.4099 -1.3324 -1.3324 -1.2620 -1.2620 -1.1018 -1.1018 -0.8715 -0.8715 -0.8275 -0.8275 -0.6025 -0.6025 -0.5649 -0.5649 -0.3925 -0.3925 5.7224 5.7224 5.8082 5.8082 5.9333 5.9333 9.7619 9.7619 10.4205 10.4205 10.7602 10.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1854-0.0798 ( 13228 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3847 -31.3847 -29.4519 -29.4519 -29.4382 -29.4382 -20.5484 -20.5484 -20.4985 -20.4985 -20.4750 -20.4750 -19.5818 -19.5818 -19.3836 -19.3836 -19.3379 -19.3379 -4.0440 -4.0440 -3.7929 -3.7929 -3.2692 -3.2692 -3.0926 -3.0926 -3.0059 -3.0059 -2.8355 -2.8355 -1.8947 -1.8947 -1.7457 -1.7457 -1.6003 -1.6003 -1.3432 -1.3432 -1.2643 -1.2643 -1.0422 -1.0422 -1.0230 -1.0230 -0.9394 -0.9394 -0.8448 -0.8448 -0.5564 -0.5564 -0.4937 -0.4937 -0.4273 -0.4273 5.7485 5.7485 5.7918 5.7918 5.9084 5.9084 9.4717 9.4717 10.3646 10.3646 10.6684 10.6684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1854 0.1293 ( 13198 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3846 -31.3846 -29.4523 -29.4523 -29.4376 -29.4376 -20.5160 -20.5160 -20.5041 -20.5041 -20.5040 -20.5040 -19.5978 -19.5978 -19.3855 -19.3855 -19.3169 -19.3169 -3.9506 -3.9506 -3.9478 -3.9478 -3.2806 -3.2806 -3.0367 -3.0367 -3.0139 -3.0139 -2.7968 -2.7968 -2.0098 -2.0098 -1.6382 -1.6382 -1.6051 -1.6051 -1.4437 -1.4437 -1.2037 -1.2037 -1.1723 -1.1723 -0.9272 -0.9272 -0.8331 -0.8331 -0.8004 -0.8004 -0.5828 -0.5828 -0.4949 -0.4949 -0.4725 -0.4725 5.7748 5.7748 5.7853 5.7853 5.9092 5.9092 9.5529 9.5529 10.4636 10.4636 10.4692 10.4692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1854-0.9160 ( 13203 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4526 -29.4526 -29.4382 -29.4382 -20.5179 -20.5179 -20.5125 -20.5125 -20.4778 -20.4778 -19.5990 -19.5990 -19.3952 -19.3952 -19.3209 -19.3209 -4.0108 -4.0108 -3.9874 -3.9874 -3.2195 -3.2195 -3.0337 -3.0337 -2.9626 -2.9626 -2.6387 -2.6387 -1.8996 -1.8996 -1.6972 -1.6972 -1.5393 -1.5393 -1.4774 -1.4774 -1.2993 -1.2993 -1.1471 -1.1471 -0.9872 -0.9872 -0.9639 -0.9639 -0.8267 -0.8267 -0.5800 -0.5800 -0.5371 -0.5371 -0.5018 -0.5018 5.7881 5.7881 5.8031 5.8031 5.9252 5.9252 10.0287 10.0287 10.3705 10.3705 10.4724 10.4724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1854-0.7070 ( 13213 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3851 -31.3851 -29.4523 -29.4523 -29.4394 -29.4394 -20.5542 -20.5542 -20.5005 -20.5005 -20.4321 -20.4321 -19.5923 -19.5923 -19.3998 -19.3998 -19.3440 -19.3440 -4.1170 -4.1170 -3.9313 -3.9313 -3.2046 -3.2046 -2.9663 -2.9663 -2.8567 -2.8567 -2.5971 -2.5971 -1.8141 -1.8141 -1.5908 -1.5908 -1.5117 -1.5117 -1.4718 -1.4718 -1.3120 -1.3120 -1.2288 -1.2288 -1.1688 -1.1688 -1.1374 -1.1374 -0.8310 -0.8310 -0.6068 -0.6068 -0.5864 -0.5864 -0.4784 -0.4784 5.7684 5.7684 5.8289 5.8289 5.9411 5.9411 10.2053 10.2053 10.3228 10.3228 11.1342 11.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1854-0.4979 ( 13213 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4519 -29.4519 -29.4399 -29.4399 -20.5873 -20.5873 -20.4713 -20.4713 -20.4208 -20.4208 -19.5918 -19.5918 -19.3919 -19.3919 -19.3606 -19.3606 -4.2072 -4.2072 -3.7837 -3.7837 -3.3016 -3.3016 -2.8426 -2.8426 -2.7885 -2.7885 -2.6125 -2.6125 -1.8970 -1.8970 -1.7297 -1.7297 -1.5869 -1.5869 -1.4273 -1.4273 -1.3844 -1.3844 -1.2420 -1.2420 -1.0954 -1.0954 -0.9832 -0.9832 -0.8260 -0.8260 -0.6563 -0.6563 -0.6362 -0.6362 -0.4096 -0.4096 5.7344 5.7344 5.8251 5.8251 5.9477 5.9477 10.0219 10.0219 10.5468 10.5468 11.0482 11.0482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7956 0.0722 ( 13208 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4519 -29.4519 -29.4400 -29.4400 -20.5882 -20.5882 -20.4677 -20.4677 -20.4234 -20.4234 -19.5928 -19.5928 -19.3939 -19.3939 -19.3577 -19.3577 -4.2137 -4.2137 -3.7792 -3.7792 -3.2798 -3.2798 -2.8930 -2.8930 -2.8067 -2.8067 -2.5548 -2.5548 -1.8429 -1.8429 -1.7345 -1.7345 -1.6342 -1.6342 -1.5083 -1.5083 -1.3070 -1.3070 -1.2181 -1.2181 -1.1939 -1.1939 -0.9247 -0.9247 -0.8267 -0.8267 -0.6535 -0.6535 -0.6183 -0.6183 -0.4196 -0.4196 5.7318 5.7318 5.8238 5.8238 5.9496 5.9496 10.0422 10.0422 10.6556 10.6556 10.8644 10.8644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7956 0.2813 ( 13221 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4521 -29.4521 -29.4391 -29.4391 -20.5576 -20.5576 -20.4831 -20.4831 -20.4584 -20.4584 -19.5888 -19.5888 -19.3950 -19.3950 -19.3405 -19.3405 -4.1194 -4.1194 -3.8534 -3.8534 -3.2238 -3.2238 -3.0730 -3.0730 -2.8927 -2.8927 -2.6147 -2.6147 -1.7750 -1.7750 -1.7013 -1.7013 -1.6228 -1.6228 -1.4719 -1.4719 -1.2896 -1.2896 -1.2063 -1.2063 -1.0369 -1.0369 -0.9525 -0.9525 -0.9157 -0.9157 -0.5952 -0.5952 -0.5425 -0.5425 -0.4563 -0.4563 5.7560 5.7560 5.8160 5.8160 5.9287 5.9287 10.1151 10.1151 10.2873 10.2873 10.6300 10.6300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7956 0.4903 ( 13203 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4526 -29.4526 -29.4382 -29.4382 -20.5178 -20.5178 -20.5125 -20.5125 -20.4778 -20.4778 -19.5990 -19.5990 -19.3952 -19.3952 -19.3208 -19.3208 -4.0108 -4.0108 -3.9875 -3.9875 -3.2195 -3.2195 -3.0337 -3.0337 -2.9626 -2.9626 -2.6387 -2.6387 -1.8996 -1.8996 -1.6972 -1.6972 -1.5392 -1.5392 -1.4774 -1.4774 -1.2993 -1.2993 -1.1471 -1.1471 -0.9872 -0.9872 -0.9639 -0.9639 -0.8266 -0.8266 -0.5800 -0.5800 -0.5371 -0.5371 -0.5018 -0.5018 5.7881 5.7881 5.8031 5.8031 5.9252 5.9252 10.0287 10.0287 10.3705 10.3705 10.4724 10.4724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7956-0.5550 ( 13197 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4528 -29.4528 -29.4382 -29.4382 -20.5389 -20.5389 -20.5002 -20.5002 -20.4611 -20.4611 -19.6066 -19.6066 -19.3929 -19.3929 -19.3232 -19.3232 -4.0905 -4.0905 -3.9478 -3.9478 -3.2349 -3.2349 -3.0007 -3.0007 -2.8945 -2.8945 -2.5559 -2.5559 -1.9421 -1.9421 -1.6918 -1.6918 -1.5711 -1.5711 -1.5216 -1.5216 -1.2996 -1.2996 -1.1610 -1.1610 -0.9919 -0.9919 -0.9457 -0.9457 -0.8238 -0.8238 -0.6011 -0.6011 -0.5682 -0.5682 -0.5036 -0.5036 5.7887 5.7887 5.8180 5.8180 5.9357 5.9357 10.1606 10.1606 10.4362 10.4362 10.5339 10.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7956-0.3459 ( 13222 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3851 -31.3851 -29.4526 -29.4526 -29.4391 -29.4391 -20.5497 -20.5497 -20.5083 -20.5083 -20.4278 -20.4278 -19.5940 -19.5940 -19.3958 -19.3958 -19.3474 -19.3474 -4.1238 -4.1238 -3.9357 -3.9357 -3.1613 -3.1613 -3.0629 -3.0629 -2.8044 -2.8044 -2.5492 -2.5492 -1.7808 -1.7808 -1.6331 -1.6331 -1.5930 -1.5930 -1.4760 -1.4760 -1.3056 -1.3056 -1.2505 -1.2505 -1.1489 -1.1489 -0.9874 -0.9874 -0.9257 -0.9257 -0.6386 -0.6386 -0.5341 -0.5341 -0.5078 -0.5078 5.7851 5.7851 5.8256 5.8256 5.9478 5.9478 10.1749 10.1749 10.3862 10.3862 11.0595 11.0595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7956-0.1369 ( 13212 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4521 -29.4521 -29.4400 -29.4400 -20.5801 -20.5801 -20.4871 -20.4871 -20.4064 -20.4064 -19.5918 -19.5918 -19.3886 -19.3886 -19.3696 -19.3696 -4.2001 -4.2001 -3.8369 -3.8369 -3.2419 -3.2419 -2.9427 -2.9427 -2.7095 -2.7095 -2.5594 -2.5594 -1.8234 -1.8234 -1.6621 -1.6621 -1.6345 -1.6345 -1.4960 -1.4960 -1.3505 -1.3505 -1.2453 -1.2453 -1.1138 -1.1138 -0.9805 -0.9805 -0.9221 -0.9221 -0.7008 -0.7008 -0.5822 -0.5822 -0.4469 -0.4469 5.7543 5.7543 5.8232 5.8232 5.9596 5.9596 10.0586 10.0586 10.5308 10.5308 11.4484 11.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5994-0.0000 ( 13190 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4516 -29.4516 -29.4402 -29.4402 -20.5574 -20.5574 -20.4993 -20.4993 -20.4319 -20.4319 -19.5933 -19.5933 -19.4036 -19.4036 -19.3368 -19.3368 -4.1242 -4.1242 -3.8944 -3.8944 -3.1753 -3.1753 -2.9949 -2.9949 -2.8648 -2.8648 -2.6574 -2.6574 -1.8402 -1.8402 -1.6122 -1.6122 -1.5317 -1.5317 -1.4137 -1.4137 -1.3473 -1.3473 -1.2349 -1.2349 -1.1549 -1.1549 -1.0715 -1.0715 -0.8212 -0.8212 -0.5935 -0.5935 -0.5617 -0.5617 -0.4904 -0.4904 5.7324 5.7324 5.8059 5.8059 5.9328 5.9328 10.1429 10.1429 10.4218 10.4218 11.3259 11.3259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5994 0.2091 ( 13213 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3851 -31.3851 -29.4519 -29.4519 -29.4399 -29.4399 -20.5545 -20.5545 -20.5005 -20.5005 -20.4333 -20.4333 -19.5942 -19.5942 -19.3962 -19.3962 -19.3438 -19.3438 -4.1040 -4.1040 -3.9291 -3.9291 -3.1991 -3.1991 -3.0425 -3.0425 -2.8043 -2.8043 -2.5807 -2.5807 -1.8023 -1.8023 -1.6639 -1.6639 -1.6284 -1.6284 -1.4076 -1.4076 -1.3349 -1.3349 -1.2216 -1.2216 -1.1106 -1.1106 -0.9789 -0.9789 -0.9389 -0.9389 -0.6344 -0.6344 -0.5233 -0.5233 -0.4896 -0.4896 5.7476 5.7476 5.8162 5.8162 5.9308 5.9308 10.1896 10.1896 10.4038 10.4038 11.3409 11.3409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5994 0.4181 ( 13213 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3851 -31.3851 -29.4523 -29.4523 -29.4394 -29.4394 -20.5542 -20.5542 -20.5005 -20.5005 -20.4321 -20.4321 -19.5923 -19.5923 -19.3998 -19.3998 -19.3440 -19.3440 -4.1170 -4.1170 -3.9313 -3.9313 -3.2046 -3.2046 -2.9663 -2.9663 -2.8567 -2.8567 -2.5971 -2.5971 -1.8141 -1.8141 -1.5908 -1.5908 -1.5117 -1.5117 -1.4718 -1.4718 -1.3120 -1.3120 -1.2288 -1.2288 -1.1688 -1.1688 -1.1374 -1.1374 -0.8310 -0.8310 -0.6068 -0.6068 -0.5865 -0.5865 -0.4784 -0.4784 5.7684 5.7684 5.8289 5.8289 5.9411 5.9411 10.2053 10.2053 10.3228 10.3228 11.1342 11.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5994-0.6272 ( 13222 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3851 -31.3851 -29.4526 -29.4526 -29.4391 -29.4391 -20.5497 -20.5497 -20.5083 -20.5083 -20.4278 -20.4278 -19.5940 -19.5940 -19.3958 -19.3958 -19.3474 -19.3474 -4.1238 -4.1238 -3.9357 -3.9357 -3.1613 -3.1613 -3.0629 -3.0629 -2.8044 -2.8044 -2.5492 -2.5492 -1.7808 -1.7808 -1.6331 -1.6331 -1.5930 -1.5930 -1.4760 -1.4760 -1.3056 -1.3056 -1.2505 -1.2505 -1.1489 -1.1489 -0.9874 -0.9874 -0.9257 -0.9257 -0.6386 -0.6386 -0.5341 -0.5341 -0.5078 -0.5078 5.7851 5.7851 5.8256 5.8256 5.9478 5.9478 10.1749 10.1749 10.3862 10.3862 11.0595 11.0595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5994-0.4181 ( 13213 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3851 -31.3851 -29.4523 -29.4523 -29.4394 -29.4394 -20.5542 -20.5542 -20.5005 -20.5005 -20.4321 -20.4321 -19.5923 -19.5923 -19.3998 -19.3998 -19.3440 -19.3440 -4.1170 -4.1170 -3.9313 -3.9313 -3.2046 -3.2046 -2.9663 -2.9663 -2.8567 -2.8567 -2.5971 -2.5971 -1.8141 -1.8141 -1.5908 -1.5908 -1.5117 -1.5117 -1.4718 -1.4718 -1.3120 -1.3120 -1.2288 -1.2288 -1.1688 -1.1688 -1.1374 -1.1374 -0.8310 -0.8310 -0.6068 -0.6068 -0.5864 -0.5864 -0.4784 -0.4784 5.7684 5.7684 5.8289 5.8289 5.9411 5.9411 10.2053 10.2053 10.3228 10.3228 11.1342 11.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5994-0.2091 ( 13213 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3851 -31.3851 -29.4519 -29.4519 -29.4399 -29.4399 -20.5467 -20.5467 -20.5183 -20.5183 -20.4225 -20.4225 -19.5942 -19.5942 -19.3987 -19.3987 -19.3421 -19.3421 -4.1184 -4.1184 -3.9069 -3.9069 -3.1530 -3.1530 -3.0760 -3.0760 -2.7801 -2.7801 -2.6446 -2.6446 -1.9421 -1.9421 -1.5733 -1.5733 -1.4987 -1.4987 -1.4163 -1.4163 -1.2929 -1.2929 -1.2491 -1.2491 -1.1822 -1.1822 -0.9803 -0.9803 -0.9053 -0.9053 -0.6450 -0.6450 -0.5491 -0.5491 -0.4801 -0.4801 5.7479 5.7479 5.8082 5.8082 5.9389 5.9389 10.1469 10.1469 10.3128 10.3128 11.4971 11.4971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4032-0.0722 ( 13216 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4512 -29.4512 -29.4398 -29.4398 -20.5267 -20.5267 -20.5102 -20.5102 -20.4755 -20.4755 -19.5987 -19.5987 -19.3982 -19.3982 -19.3126 -19.3126 -3.9897 -3.9897 -3.9402 -3.9402 -3.2243 -3.2243 -3.0840 -3.0840 -2.9755 -2.9755 -2.6856 -2.6856 -2.0228 -2.0228 -1.6407 -1.6407 -1.5669 -1.5669 -1.4310 -1.4310 -1.2505 -1.2505 -1.0940 -1.0940 -1.0205 -1.0205 -0.9526 -0.9526 -0.8157 -0.8157 -0.5866 -0.5866 -0.5130 -0.5130 -0.4657 -0.4657 5.7123 5.7123 5.7756 5.7756 5.9007 5.9007 10.0688 10.0688 10.3557 10.3557 10.5804 10.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4032 0.1369 ( 13204 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4514 -29.4514 -29.4399 -29.4399 -20.5577 -20.5577 -20.4852 -20.4852 -20.4585 -20.4585 -19.5887 -19.5887 -19.3975 -19.3975 -19.3353 -19.3353 -4.0998 -4.0998 -3.8446 -3.8446 -3.2432 -3.2432 -3.0382 -3.0382 -2.9205 -2.9205 -2.6708 -2.6708 -1.8047 -1.8047 -1.7260 -1.7260 -1.5940 -1.5940 -1.4415 -1.4415 -1.2759 -1.2759 -1.2078 -1.2078 -1.0109 -1.0109 -0.9553 -0.9553 -0.9118 -0.9118 -0.5841 -0.5841 -0.5569 -0.5569 -0.4325 -0.4325 5.7278 5.7278 5.7944 5.7944 5.9141 5.9141 10.1611 10.1611 10.3406 10.3406 10.6279 10.6279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4032 0.3459 ( 13213 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4519 -29.4519 -29.4399 -29.4399 -20.5873 -20.5873 -20.4713 -20.4713 -20.4208 -20.4208 -19.5918 -19.5918 -19.3919 -19.3919 -19.3606 -19.3606 -4.2072 -4.2072 -3.7837 -3.7837 -3.3015 -3.3015 -2.8426 -2.8426 -2.7885 -2.7885 -2.6125 -2.6125 -1.8970 -1.8970 -1.7297 -1.7297 -1.5869 -1.5869 -1.4274 -1.4274 -1.3844 -1.3844 -1.2420 -1.2420 -1.0954 -1.0954 -0.9832 -0.9832 -0.8260 -0.8260 -0.6563 -0.6563 -0.6362 -0.6362 -0.4096 -0.4096 5.7344 5.7344 5.8251 5.8251 5.9477 5.9477 10.0219 10.0219 10.5468 10.5468 11.0482 11.0482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4032-0.6994 ( 13212 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4521 -29.4521 -29.4400 -29.4400 -20.5797 -20.5797 -20.4878 -20.4878 -20.4060 -20.4060 -19.5917 -19.5917 -19.3883 -19.3883 -19.3699 -19.3699 -4.2013 -4.2013 -3.8346 -3.8346 -3.2435 -3.2435 -2.9471 -2.9471 -2.6974 -2.6974 -2.5650 -2.5650 -1.8050 -1.8050 -1.7190 -1.7190 -1.6035 -1.6035 -1.4783 -1.4783 -1.3947 -1.3947 -1.2009 -1.2009 -1.1143 -1.1143 -0.9840 -0.9840 -0.9305 -0.9305 -0.6960 -0.6960 -0.5920 -0.5920 -0.4416 -0.4416 5.7493 5.7493 5.8313 5.8313 5.9562 5.9562 10.0733 10.0733 10.5129 10.5129 11.4264 11.4264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4032-0.4903 ( 13213 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3851 -31.3851 -29.4519 -29.4519 -29.4399 -29.4399 -20.5545 -20.5545 -20.5004 -20.5004 -20.4333 -20.4333 -19.5942 -19.5942 -19.3962 -19.3962 -19.3438 -19.3438 -4.1040 -4.1040 -3.9290 -3.9290 -3.1991 -3.1991 -3.0424 -3.0424 -2.8043 -2.8043 -2.5807 -2.5807 -1.8023 -1.8023 -1.6639 -1.6639 -1.6284 -1.6284 -1.4076 -1.4076 -1.3349 -1.3349 -1.2216 -1.2216 -1.1106 -1.1106 -0.9789 -0.9789 -0.9389 -0.9389 -0.6344 -0.6344 -0.5233 -0.5233 -0.4896 -0.4896 5.7476 5.7476 5.8162 5.8162 5.9308 5.9308 10.1896 10.1896 10.4038 10.4038 11.3409 11.3409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4032-0.2813 ( 13217 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4514 -29.4514 -29.4398 -29.4398 -20.5408 -20.5408 -20.5050 -20.5050 -20.4587 -20.4587 -19.6062 -19.6062 -19.3931 -19.3931 -19.3177 -19.3177 -4.0434 -4.0434 -3.9289 -3.9289 -3.2762 -3.2762 -3.0237 -3.0237 -2.8737 -2.8737 -2.6276 -2.6276 -2.0456 -2.0456 -1.6887 -1.6887 -1.6309 -1.6309 -1.3438 -1.3438 -1.2803 -1.2803 -1.1573 -1.1573 -1.0081 -1.0081 -0.9306 -0.9306 -0.8101 -0.8101 -0.6185 -0.6185 -0.5633 -0.5633 -0.4458 -0.4458 5.7161 5.7161 5.7928 5.7928 5.9084 5.9084 10.1017 10.1017 10.3374 10.3374 10.9296 10.9296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3106 0.2166 ( 13234 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4512 -29.4512 -29.4397 -29.4397 -20.5311 -20.5311 -20.5113 -20.5113 -20.4700 -20.4700 -19.6244 -19.6244 -19.3871 -19.3871 -19.2965 -19.2965 -4.0205 -4.0205 -3.9344 -3.9344 -3.3238 -3.3238 -3.0220 -3.0220 -2.8697 -2.8697 -2.5914 -2.5914 -2.1670 -2.1670 -1.7851 -1.7851 -1.6982 -1.6982 -1.3913 -1.3913 -1.2339 -1.2339 -1.0898 -1.0898 -0.8642 -0.8642 -0.8165 -0.8165 -0.7702 -0.7702 -0.6489 -0.6489 -0.5420 -0.5420 -0.4645 -0.4645 5.6920 5.6920 5.7674 5.7674 5.9047 5.9047 9.9736 9.9736 10.4654 10.4654 11.1191 11.1191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3106 0.4257 ( 13227 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4514 -29.4514 -29.4398 -29.4398 -20.5447 -20.5447 -20.4968 -20.4968 -20.4629 -20.4629 -19.6074 -19.6074 -19.3931 -19.3931 -19.3167 -19.3167 -4.0611 -4.0611 -3.9128 -3.9128 -3.2684 -3.2684 -2.9836 -2.9836 -2.9484 -2.9484 -2.5923 -2.5923 -1.9943 -1.9943 -1.7801 -1.7801 -1.6012 -1.6012 -1.3606 -1.3606 -1.3242 -1.3242 -1.0911 -1.0911 -0.9948 -0.9948 -0.9503 -0.9503 -0.8172 -0.8172 -0.6193 -0.6193 -0.5110 -0.5110 -0.4849 -0.4849 5.7161 5.7161 5.7878 5.7878 5.9116 5.9116 10.1155 10.1155 10.4616 10.4616 10.7161 10.7161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3106 0.6348 ( 13208 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4519 -29.4519 -29.4400 -29.4400 -20.5882 -20.5882 -20.4677 -20.4677 -20.4234 -20.4234 -19.5928 -19.5928 -19.3939 -19.3939 -19.3577 -19.3577 -4.2137 -4.2137 -3.7792 -3.7792 -3.2798 -3.2798 -2.8930 -2.8930 -2.8067 -2.8067 -2.5548 -2.5548 -1.8429 -1.8429 -1.7345 -1.7345 -1.6342 -1.6342 -1.5083 -1.5083 -1.3071 -1.3071 -1.2182 -1.2182 -1.1939 -1.1939 -0.9247 -0.9247 -0.8267 -0.8267 -0.6535 -0.6535 -0.6183 -0.6183 -0.4196 -0.4196 5.7318 5.7318 5.8238 5.8238 5.9496 5.9496 10.0422 10.0422 10.6556 10.6556 10.8644 10.8644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3106-0.4106 ( 13210 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3853 -31.3853 -29.4522 -29.4522 -29.4400 -29.4400 -20.6104 -20.6104 -20.4535 -20.4535 -20.3983 -20.3983 -19.5961 -19.5961 -19.3916 -19.3916 -19.3748 -19.3748 -4.2842 -4.2842 -3.7226 -3.7226 -3.3105 -3.3105 -2.7322 -2.7322 -2.6800 -2.6800 -2.5075 -2.5075 -1.8954 -1.8954 -1.8528 -1.8528 -1.8117 -1.8117 -1.4324 -1.4324 -1.3828 -1.3828 -1.2503 -1.2503 -1.1335 -1.1335 -0.8522 -0.8522 -0.7980 -0.7980 -0.7223 -0.7223 -0.6979 -0.6979 -0.3949 -0.3949 5.7267 5.7267 5.8411 5.8411 5.9765 5.9765 9.9288 9.9288 10.7608 10.7608 11.1778 11.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5068 0.1444 ( 13227 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4514 -29.4514 -29.4398 -29.4398 -20.5440 -20.5440 -20.5066 -20.5066 -20.4534 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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 0.5068 0.5626 ( 13221 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4521 -29.4521 -29.4391 -29.4391 -20.5576 -20.5576 -20.4831 -20.4831 -20.4584 -20.4584 -19.5888 -19.5888 -19.3950 -19.3950 -19.3405 -19.3405 -4.1194 -4.1194 -3.8534 -3.8534 -3.2238 -3.2238 -3.0730 -3.0730 -2.8927 -2.8927 -2.6147 -2.6147 -1.7750 -1.7750 -1.7013 -1.7013 -1.6228 -1.6228 -1.4720 -1.4720 -1.2896 -1.2896 -1.2063 -1.2063 -1.0369 -1.0369 -0.9525 -0.9525 -0.9157 -0.9157 -0.5952 -0.5952 -0.5425 -0.5425 -0.4563 -0.4563 5.7560 5.7560 5.8160 5.8160 5.9287 5.9287 10.1151 10.1151 10.2873 10.2873 10.6300 10.6300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5068-0.0646 ( 13224 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4516 -29.4516 -29.4402 -29.4402 -20.5524 -20.5524 -20.5092 -20.5092 -20.4268 -20.4268 -19.5950 -19.5950 -19.3993 -19.3993 -19.3395 -19.3395 -4.1208 -4.1208 -3.8988 -3.8988 -3.1397 -3.1397 -3.0819 -3.0819 -2.8274 -2.8274 -2.6170 -2.6170 -1.8263 -1.8263 -1.6623 -1.6623 -1.6274 -1.6274 -1.4210 -1.4210 -1.2975 -1.2975 -1.2114 -1.2114 -1.0857 -1.0857 -0.9818 -0.9818 -0.9319 -0.9319 -0.6307 -0.6307 -0.5238 -0.5238 -0.4989 -0.4989 5.7404 5.7404 5.7961 5.7961 5.9348 5.9348 10.1310 10.1310 10.4413 10.4413 11.3537 11.3537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7030 0.0722 ( 13208 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4519 -29.4519 -29.4400 -29.4400 -20.5890 -20.5890 -20.4722 -20.4722 -20.4176 -20.4176 -19.5928 -19.5928 -19.3946 -19.3946 -19.3576 -19.3576 -4.2181 -4.2181 -3.7689 -3.7689 -3.2791 -3.2791 -2.8949 -2.8949 -2.7456 -2.7456 -2.6271 -2.6271 -1.9101 -1.9101 -1.7061 -1.7061 -1.5985 -1.5985 -1.4852 -1.4852 -1.3749 -1.3749 -1.2515 -1.2515 -1.0509 -1.0509 -0.9601 -0.9601 -0.8328 -0.8328 -0.6579 -0.6579 -0.6264 -0.6264 -0.4196 -0.4196 5.7299 5.7299 5.8176 5.8176 5.9573 5.9573 9.9109 9.9109 10.6479 10.6479 11.0748 11.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7030 0.2813 ( 13221 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3850 -31.3850 -29.4521 -29.4521 -29.4391 -29.4391 -20.5582 -20.5582 -20.4922 -20.4922 -20.4483 -20.4483 -19.5889 -19.5889 -19.3955 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-31.3849 -31.3849 -29.4526 -29.4526 -29.4382 -29.4382 -20.5179 -20.5179 -20.5125 -20.5125 -20.4778 -20.4778 -19.5990 -19.5990 -19.3952 -19.3952 -19.3208 -19.3208 -4.0108 -4.0108 -3.9875 -3.9875 -3.2195 -3.2195 -3.0337 -3.0337 -2.9626 -2.9626 -2.6387 -2.6387 -1.8996 -1.8996 -1.6972 -1.6972 -1.5392 -1.5392 -1.4774 -1.4774 -1.2993 -1.2993 -1.1471 -1.1471 -0.9872 -0.9872 -0.9639 -0.9639 -0.8266 -0.8266 -0.5800 -0.5800 -0.5371 -0.5371 -0.5018 -0.5018 5.7881 5.7881 5.8031 5.8031 5.9252 5.9252 10.0287 10.0287 10.3705 10.3705 10.4724 10.4724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7030-0.5550 ( 13197 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4528 -29.4528 -29.4382 -29.4382 -20.5389 -20.5389 -20.5002 -20.5002 -20.4611 -20.4611 -19.6066 -19.6066 -19.3929 -19.3929 -19.3232 -19.3232 -4.0905 -4.0905 -3.9478 -3.9478 -3.2349 -3.2349 -3.0007 -3.0007 -2.8945 -2.8945 -2.5559 -2.5559 -1.9421 -1.9421 -1.6918 -1.6918 -1.5711 -1.5711 -1.5216 -1.5216 -1.2996 -1.2996 -1.1610 -1.1610 -0.9919 -0.9919 -0.9457 -0.9457 -0.8238 -0.8238 -0.6011 -0.6011 -0.5682 -0.5682 -0.5036 -0.5036 5.7887 5.7887 5.8180 5.8180 5.9357 5.9357 10.1606 10.1606 10.4362 10.4362 10.5339 10.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7030-0.1369 ( 13212 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3852 -31.3852 -29.4521 -29.4521 -29.4400 -29.4400 -20.5797 -20.5797 -20.4878 -20.4878 -20.4060 -20.4060 -19.5917 -19.5917 -19.3882 -19.3882 -19.3700 -19.3700 -4.2012 -4.2012 -3.8346 -3.8346 -3.2435 -3.2435 -2.9471 -2.9471 -2.6974 -2.6974 -2.5650 -2.5650 -1.8050 -1.8050 -1.7190 -1.7190 -1.6035 -1.6035 -1.4783 -1.4783 -1.3947 -1.3947 -1.2009 -1.2009 -1.1143 -1.1143 -0.9840 -0.9840 -0.9305 -0.9305 -0.6960 -0.6960 -0.5920 -0.5920 -0.4417 -0.4417 5.7493 5.7493 5.8313 5.8313 5.9562 5.9562 10.0733 10.0733 10.5129 10.5129 11.4264 11.4264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2780 0.4333 ( 13210 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3853 -31.3853 -29.4522 -29.4522 -29.4400 -29.4400 -20.6104 -20.6104 -20.4535 -20.4535 -20.3983 -20.3983 -19.5961 -19.5961 -19.3916 -19.3916 -19.3748 -19.3748 -4.2842 -4.2842 -3.7227 -3.7227 -3.3105 -3.3105 -2.7322 -2.7322 -2.6800 -2.6800 -2.5075 -2.5075 -1.8954 -1.8954 -1.8528 -1.8528 -1.8117 -1.8117 -1.4324 -1.4324 -1.3827 -1.3827 -1.2503 -1.2503 -1.1335 -1.1335 -0.8522 -0.8522 -0.7980 -0.7980 -0.7223 -0.7223 -0.6978 -0.6978 -0.3949 -0.3949 5.7267 5.7267 5.8411 5.8411 5.9765 5.9765 9.9288 9.9288 10.7608 10.7608 11.1778 11.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2780 0.6423 ( 13206 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3851 -31.3851 -29.4524 -29.4524 -29.4394 -29.4394 -20.5875 -20.5875 -20.4696 -20.4696 -20.4205 -20.4205 -19.5923 -19.5923 -19.3906 -19.3906 -19.3635 -19.3635 -4.2203 -4.2203 -3.7910 -3.7910 -3.2821 -3.2821 -2.8746 -2.8746 -2.7968 -2.7968 -2.5397 -2.5397 -1.8371 -1.8371 -1.7021 -1.7021 -1.6674 -1.6674 -1.4707 -1.4707 -1.3771 -1.3771 -1.2566 -1.2566 -1.1022 -1.1022 -0.9692 -0.9692 -0.8285 -0.8285 -0.6547 -0.6547 -0.6303 -0.6303 -0.4252 -0.4252 5.7505 5.7505 5.8381 5.8381 5.9602 5.9602 9.9791 9.9791 10.6163 10.6163 10.9229 10.9229 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 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 =-0.5000-0.2780 0.8514 ( 13197 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3849 -31.3849 -29.4528 -29.4528 -29.4382 -29.4382 -20.5389 -20.5389 -20.5002 -20.5002 -20.4611 -20.4611 -19.6066 -19.6066 -19.3929 -19.3929 -19.3232 -19.3232 -4.0905 -4.0905 -3.9478 -3.9478 -3.2349 -3.2349 -3.0007 -3.0007 -2.8945 -2.8945 -2.5559 -2.5559 -1.9421 -1.9421 -1.6918 -1.6918 -1.5711 -1.5711 -1.5216 -1.5216 -1.2996 -1.2996 -1.1610 -1.1610 -0.9919 -0.9919 -0.9457 -0.9457 -0.8238 -0.8238 -0.6011 -0.6011 -0.5682 -0.5682 -0.5036 -0.5036 5.7887 5.7887 5.8180 5.8180 5.9357 5.9357 10.1606 10.1606 10.4361 10.4361 10.5339 10.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2780-0.1939 ( 13204 PWs) bands (ev): -53.4838 -53.4838 -40.8267 -40.8267 -31.3848 -31.3848 -29.4530 -29.4530 -29.4376 -29.4376 -20.5147 -20.5147 -20.5147 -20.5147 -20.4776 -20.4776 -19.6243 -19.6243 -19.3874 -19.3874 -19.3034 -19.3034 -4.0275 -4.0275 -4.0236 -4.0236 -3.2819 -3.2819 -2.9346 -2.9346 -2.9112 -2.9112 -2.5302 -2.5302 -2.0636 -2.0636 -1.7380 -1.7380 -1.6264 -1.6264 -1.6171 -1.6171 -1.1983 -1.1983 -1.1369 -1.1369 -0.8608 -0.8608 -0.8205 -0.8205 -0.7882 -0.7882 -0.6277 -0.6277 -0.5672 -0.5672 -0.5469 -0.5469 5.7879 5.7879 5.8125 5.8125 5.9310 5.9310 10.3675 10.3675 10.3741 10.3741 10.3779 10.3779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.3949 ev ! total energy = -426.06514316 Ry Harris-Foulkes estimate = -426.06514316 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -272.18658312 Ry hartree contribution = 159.71829625 Ry xc contribution = -79.90551420 Ry ewald contribution = -233.69134208 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file LiNbF6.save init_run : 12.68s CPU 12.99s WALL ( 1 calls) electrons : 345.16s CPU 348.64s WALL ( 1 calls) Called by init_run: wfcinit : 11.95s CPU 12.17s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 295.49s CPU 298.52s WALL ( 10 calls) sum_band : 48.91s CPU 49.26s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.07s WALL ( 11 calls) newd : 0.66s CPU 0.69s WALL ( 11 calls) mix_rho : 0.05s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.22s CPU 1.26s WALL ( 2352 calls) cegterg : 285.20s CPU 286.96s WALL ( 1120 calls) Called by sum_band: sum_band:bec : 2.06s CPU 2.07s WALL ( 1120 calls) addusdens : 0.59s CPU 0.61s WALL ( 10 calls) Called by *egterg: h_psi : 219.74s CPU 221.28s WALL ( 3962 calls) s_psi : 7.42s CPU 7.52s WALL ( 3962 calls) g_psi : 0.55s CPU 0.57s WALL ( 2730 calls) cdiaghg : 28.02s CPU 28.36s WALL ( 3850 calls) cegterg:over : 12.11s CPU 12.19s WALL ( 2730 calls) cegterg:upda : 10.16s CPU 10.06s WALL ( 2730 calls) cegterg:last : 4.12s CPU 4.10s WALL ( 1120 calls) cdiaghg:chol : 1.91s CPU 1.68s WALL ( 3850 calls) cdiaghg:inve : 0.90s CPU 0.98s WALL ( 3850 calls) cdiaghg:para : 1.71s CPU 1.77s WALL ( 7700 calls) Called by h_psi: h_psi:vloc : 201.76s CPU 203.24s WALL ( 3962 calls) h_psi:vnl : 16.96s CPU 16.98s WALL ( 3962 calls) add_vuspsi : 8.04s CPU 7.83s WALL ( 3962 calls) General routines calbec : 12.31s CPU 12.54s WALL ( 5082 calls) fft : 0.10s CPU 0.11s WALL ( 205 calls) fftw : 227.61s CPU 229.11s WALL ( 976212 calls) Parallel routines fft_scatter : 71.14s CPU 71.34s WALL ( 976417 calls) PWSCF : 6m14.10s CPU 6m24.27s WALL This run was terminated on: 18: 7:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=