Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 2:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 73 23 1558 1558 270 Max 74 74 24 1560 1560 271 Sum 2631 2631 829 56101 56101 9733 bravais-lattice index = 14 lattice parameter (alat) = 9.5577 a.u. unit-cell volume = 397.5866 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 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)= 9.557707 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.734291 celldm(5)= -0.734291 celldm(6)= 0.468582 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.468582 0.883420 0.000000 ) a(3) = ( -0.734291 -0.441710 0.515470 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.530418 0.969989 ) b(2) = ( 0.000000 1.131964 0.969989 ) b(3) = ( 0.000000 0.000000 1.939978 ) PseudoPot. # 1 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. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Li 3.00 6.94100 Li( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 209 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022676 k( 2) = ( 0.0000000 0.0000000 0.2155531), wk = 0.0045351 k( 3) = ( 0.0000000 0.0000000 0.4311061), wk = 0.0045351 k( 4) = ( 0.0000000 0.0000000 0.6466592), wk = 0.0045351 k( 5) = ( 0.0000000 0.0000000 0.8622123), wk = 0.0045351 k( 6) = ( 0.0000000 0.1617092 0.1385698), wk = 0.0045351 k( 7) = ( 0.0000000 0.1617092 0.3541229), wk = 0.0045351 k( 8) = ( 0.0000000 0.1617092 0.5696760), wk = 0.0045351 k( 9) = ( 0.0000000 0.1617092 0.7852290), wk = 0.0045351 k( 10) = ( 0.0000000 0.1617092 1.0007821), wk = 0.0045351 k( 11) = ( 0.0000000 0.1617092 -0.7236424), wk = 0.0045351 k( 12) = ( 0.0000000 0.1617092 -0.5080894), wk = 0.0045351 k( 13) = ( 0.0000000 0.1617092 -0.2925363), wk = 0.0045351 k( 14) = ( 0.0000000 0.1617092 -0.0769832), wk = 0.0045351 k( 15) = ( 0.0000000 0.3234183 0.2771397), wk = 0.0045351 k( 16) = ( 0.0000000 0.3234183 0.4926927), wk = 0.0045351 k( 17) = ( 0.0000000 0.3234183 0.7082458), wk = 0.0045351 k( 18) = ( 0.0000000 0.3234183 0.9237989), wk = 0.0045351 k( 19) = ( 0.0000000 0.3234183 1.1393519), wk = 0.0045351 k( 20) = ( 0.0000000 0.3234183 -0.5850726), wk = 0.0045351 k( 21) = ( 0.0000000 0.3234183 -0.3695195), wk = 0.0045351 k( 22) = ( 0.0000000 0.3234183 -0.1539665), wk = 0.0045351 k( 23) = ( 0.0000000 0.3234183 0.0615866), wk = 0.0045351 k( 24) = ( 0.0000000 0.4851275 0.4157095), wk = 0.0045351 k( 25) = ( 0.0000000 0.4851275 0.6312626), wk = 0.0045351 k( 26) = ( 0.0000000 0.4851275 0.8468156), wk = 0.0045351 k( 27) = ( 0.0000000 0.4851275 1.0623687), wk = 0.0045351 k( 28) = ( 0.0000000 0.4851275 1.2779218), wk = 0.0045351 k( 29) = ( 0.0000000 0.4851275 -0.4465028), wk = 0.0045351 k( 30) = ( 0.0000000 0.4851275 -0.2309497), wk = 0.0045351 k( 31) = ( 0.0000000 0.4851275 -0.0153966), wk = 0.0045351 k( 32) = ( 0.0000000 0.4851275 0.2001564), wk = 0.0045351 k( 33) = ( 0.1428571 -0.0757739 0.1385698), wk = 0.0045351 k( 34) = ( 0.1428571 -0.0757739 0.3541229), wk = 0.0045351 k( 35) = ( 0.1428571 -0.0757739 0.5696760), wk = 0.0045351 k( 36) = ( 0.1428571 -0.0757739 0.7852290), wk = 0.0045351 k( 37) = ( 0.1428571 -0.0757739 1.0007821), wk = 0.0045351 k( 38) = ( 0.1428571 -0.0757739 -0.7236424), wk = 0.0045351 k( 39) = ( 0.1428571 -0.0757739 -0.5080894), wk = 0.0045351 k( 40) = ( 0.1428571 -0.0757739 -0.2925363), wk = 0.0045351 k( 41) = ( 0.1428571 -0.0757739 -0.0769832), wk = 0.0045351 k( 42) = ( 0.1428571 0.0859352 0.2771397), wk = 0.0045351 k( 43) = ( 0.1428571 0.0859352 0.4926927), wk = 0.0045351 k( 44) = ( 0.1428571 0.0859352 0.7082458), wk = 0.0045351 k( 45) = ( 0.1428571 0.0859352 0.9237989), wk = 0.0045351 k( 46) = ( 0.1428571 0.0859352 1.1393519), wk = 0.0045351 k( 47) = ( 0.1428571 0.0859352 -0.5850726), wk = 0.0045351 k( 48) = ( 0.1428571 0.0859352 -0.3695195), wk = 0.0045351 k( 49) = ( 0.1428571 0.0859352 -0.1539665), wk = 0.0045351 k( 50) = ( 0.1428571 0.0859352 0.0615866), wk = 0.0045351 k( 51) = ( 0.1428571 0.2476444 0.4157095), wk = 0.0045351 k( 52) = ( 0.1428571 0.2476444 0.6312626), wk = 0.0045351 k( 53) = ( 0.1428571 0.2476444 0.8468156), wk = 0.0045351 k( 54) = ( 0.1428571 0.2476444 1.0623687), wk = 0.0045351 k( 55) = ( 0.1428571 0.2476444 1.2779218), wk = 0.0045351 k( 56) = ( 0.1428571 0.2476444 -0.4465028), wk = 0.0045351 k( 57) = ( 0.1428571 0.2476444 -0.2309497), wk = 0.0045351 k( 58) = ( 0.1428571 0.2476444 -0.0153966), wk = 0.0045351 k( 59) = ( 0.1428571 0.2476444 0.2001564), wk = 0.0045351 k( 60) = ( 0.1428571 0.4093535 0.5542793), wk = 0.0045351 k( 61) = ( 0.1428571 0.4093535 0.7698324), wk = 0.0045351 k( 62) = ( 0.1428571 0.4093535 0.9853855), wk = 0.0045351 k( 63) = ( 0.1428571 0.4093535 1.2009385), wk = 0.0045351 k( 64) = ( 0.1428571 0.4093535 1.4164916), wk = 0.0045351 k( 65) = ( 0.1428571 0.4093535 -0.3079330), wk = 0.0045351 k( 66) = ( 0.1428571 0.4093535 -0.0923799), wk = 0.0045351 k( 67) = ( 0.1428571 0.4093535 0.1231732), wk = 0.0045351 k( 68) = ( 0.1428571 0.4093535 0.3387263), wk = 0.0045351 k( 69) = ( 0.1428571 -0.5609014 -0.2771397), wk = 0.0045351 k( 70) = ( 0.1428571 -0.5609014 -0.0615866), wk = 0.0045351 k( 71) = ( 0.1428571 -0.5609014 0.1539665), wk = 0.0045351 k( 72) = ( 0.1428571 -0.5609014 0.3695195), wk = 0.0045351 k( 73) = ( 0.1428571 -0.5609014 0.5850726), wk = 0.0045351 k( 74) = ( 0.1428571 -0.5609014 -1.1393519), wk = 0.0045351 k( 75) = ( 0.1428571 -0.5609014 -0.9237989), wk = 0.0045351 k( 76) = ( 0.1428571 -0.5609014 -0.7082458), wk = 0.0045351 k( 77) = ( 0.1428571 -0.5609014 -0.4926927), wk = 0.0045351 k( 78) = ( 0.1428571 -0.3991923 -0.1385698), wk = 0.0045351 k( 79) = ( 0.1428571 -0.3991923 0.0769832), wk = 0.0045351 k( 80) = ( 0.1428571 -0.3991923 0.2925363), wk = 0.0045351 k( 81) = ( 0.1428571 -0.3991923 0.5080894), wk = 0.0045351 k( 82) = ( 0.1428571 -0.3991923 0.7236424), wk = 0.0045351 k( 83) = ( 0.1428571 -0.3991923 -1.0007821), wk = 0.0045351 k( 84) = ( 0.1428571 -0.3991923 -0.7852290), wk = 0.0045351 k( 85) = ( 0.1428571 -0.3991923 -0.5696760), wk = 0.0045351 k( 86) = ( 0.1428571 -0.3991923 -0.3541229), wk = 0.0045351 k( 87) = ( 0.1428571 -0.2374831 -0.0000000), wk = 0.0045351 k( 88) = ( 0.1428571 -0.2374831 0.2155531), wk = 0.0090703 k( 89) = ( 0.1428571 -0.2374831 0.4311061), wk = 0.0090703 k( 90) = ( 0.1428571 -0.2374831 0.6466592), wk = 0.0090703 k( 91) = ( 0.1428571 -0.2374831 0.8622123), wk = 0.0090703 k( 92) = ( 0.2857143 -0.1515479 0.2771397), wk = 0.0045351 k( 93) = ( 0.2857143 -0.1515479 0.4926927), wk = 0.0045351 k( 94) = ( 0.2857143 -0.1515479 0.7082458), wk = 0.0045351 k( 95) = ( 0.2857143 -0.1515479 0.9237989), wk = 0.0045351 k( 96) = ( 0.2857143 -0.1515479 1.1393519), wk = 0.0045351 k( 97) = ( 0.2857143 -0.1515479 -0.5850726), wk = 0.0045351 k( 98) = ( 0.2857143 -0.1515479 -0.3695195), wk = 0.0045351 k( 99) = ( 0.2857143 -0.1515479 -0.1539665), wk = 0.0045351 k( 100) = ( 0.2857143 -0.1515479 0.0615866), wk = 0.0045351 k( 101) = ( 0.2857143 0.0101613 0.4157095), wk = 0.0045351 k( 102) = ( 0.2857143 0.0101613 0.6312626), wk = 0.0045351 k( 103) = ( 0.2857143 0.0101613 0.8468156), wk = 0.0045351 k( 104) = ( 0.2857143 0.0101613 1.0623687), wk = 0.0045351 k( 105) = ( 0.2857143 0.0101613 1.2779218), wk = 0.0045351 k( 106) = ( 0.2857143 0.0101613 -0.4465028), wk = 0.0045351 k( 107) = ( 0.2857143 0.0101613 -0.2309497), wk = 0.0045351 k( 108) = ( 0.2857143 0.0101613 -0.0153966), wk = 0.0045351 k( 109) = ( 0.2857143 0.0101613 0.2001564), wk = 0.0045351 k( 110) = ( 0.2857143 0.1718704 0.5542793), wk = 0.0045351 k( 111) = ( 0.2857143 0.1718704 0.7698324), wk = 0.0045351 k( 112) = ( 0.2857143 0.1718704 0.9853855), wk = 0.0045351 k( 113) = ( 0.2857143 0.1718704 1.2009385), wk = 0.0045351 k( 114) = ( 0.2857143 0.1718704 1.4164916), wk = 0.0045351 k( 115) = ( 0.2857143 0.1718704 -0.3079330), wk = 0.0045351 k( 116) = ( 0.2857143 0.1718704 -0.0923799), wk = 0.0045351 k( 117) = ( 0.2857143 0.1718704 0.1231732), wk = 0.0045351 k( 118) = ( 0.2857143 0.1718704 0.3387263), wk = 0.0045351 k( 119) = ( 0.2857143 0.3335796 0.6928491), wk = 0.0045351 k( 120) = ( 0.2857143 0.3335796 0.9084022), wk = 0.0045351 k( 121) = ( 0.2857143 0.3335796 1.1239553), wk = 0.0045351 k( 122) = ( 0.2857143 0.3335796 1.3395084), wk = 0.0045351 k( 123) = ( 0.2857143 0.3335796 1.5550614), wk = 0.0045351 k( 124) = ( 0.2857143 0.3335796 -0.1693631), wk = 0.0045351 k( 125) = ( 0.2857143 0.3335796 0.0461899), wk = 0.0045351 k( 126) = ( 0.2857143 0.3335796 0.2617430), wk = 0.0045351 k( 127) = ( 0.2857143 0.3335796 0.4772961), wk = 0.0045351 k( 128) = ( 0.2857143 -0.6366754 -0.1385698), wk = 0.0045351 k( 129) = ( 0.2857143 -0.6366754 0.0769832), wk = 0.0045351 k( 130) = ( 0.2857143 -0.6366754 0.2925363), wk = 0.0045351 k( 131) = ( 0.2857143 -0.6366754 0.5080894), wk = 0.0045351 k( 132) = ( 0.2857143 -0.6366754 0.7236424), wk = 0.0045351 k( 133) = ( 0.2857143 -0.6366754 -1.0007821), wk = 0.0045351 k( 134) = ( 0.2857143 -0.6366754 -0.7852290), wk = 0.0045351 k( 135) = ( 0.2857143 -0.6366754 -0.5696760), wk = 0.0045351 k( 136) = ( 0.2857143 -0.6366754 -0.3541229), wk = 0.0045351 k( 137) = ( 0.2857143 -0.4749662 0.0000000), wk = 0.0045351 k( 138) = ( 0.2857143 -0.4749662 0.2155531), wk = 0.0090703 k( 139) = ( 0.2857143 -0.4749662 0.4311061), wk = 0.0090703 k( 140) = ( 0.2857143 -0.4749662 0.6466592), wk = 0.0090703 k( 141) = ( 0.2857143 -0.4749662 0.8622123), wk = 0.0090703 k( 142) = ( 0.2857143 -0.3132571 0.1385698), wk = 0.0045351 k( 143) = ( 0.2857143 -0.3132571 0.3541229), wk = 0.0045351 k( 144) = ( 0.2857143 -0.3132571 0.5696760), wk = 0.0045351 k( 145) = ( 0.2857143 -0.3132571 0.7852290), wk = 0.0045351 k( 146) = ( 0.2857143 -0.3132571 1.0007821), wk = 0.0045351 k( 147) = ( 0.2857143 -0.3132571 -0.7236424), wk = 0.0045351 k( 148) = ( 0.2857143 -0.3132571 -0.5080894), wk = 0.0045351 k( 149) = ( 0.2857143 -0.3132571 -0.2925363), wk = 0.0045351 k( 150) = ( 0.2857143 -0.3132571 -0.0769832), wk = 0.0045351 k( 151) = ( 0.4285714 -0.2273218 0.4157095), wk = 0.0045351 k( 152) = ( 0.4285714 -0.2273218 0.6312626), wk = 0.0045351 k( 153) = ( 0.4285714 -0.2273218 0.8468156), wk = 0.0045351 k( 154) = ( 0.4285714 -0.2273218 1.0623687), wk = 0.0045351 k( 155) = ( 0.4285714 -0.2273218 1.2779218), wk = 0.0045351 k( 156) = ( 0.4285714 -0.2273218 -0.4465028), wk = 0.0045351 k( 157) = ( 0.4285714 -0.2273218 -0.2309497), wk = 0.0045351 k( 158) = ( 0.4285714 -0.2273218 -0.0153966), wk = 0.0045351 k( 159) = ( 0.4285714 -0.2273218 0.2001564), wk = 0.0045351 k( 160) = ( 0.4285714 -0.0656127 0.5542793), wk = 0.0045351 k( 161) = ( 0.4285714 -0.0656127 0.7698324), wk = 0.0045351 k( 162) = ( 0.4285714 -0.0656127 0.9853855), wk = 0.0045351 k( 163) = ( 0.4285714 -0.0656127 1.2009385), wk = 0.0045351 k( 164) = ( 0.4285714 -0.0656127 1.4164916), wk = 0.0045351 k( 165) = ( 0.4285714 -0.0656127 -0.3079330), wk = 0.0045351 k( 166) = ( 0.4285714 -0.0656127 -0.0923799), wk = 0.0045351 k( 167) = ( 0.4285714 -0.0656127 0.1231732), wk = 0.0045351 k( 168) = ( 0.4285714 -0.0656127 0.3387263), wk = 0.0045351 k( 169) = ( 0.4285714 0.0960965 0.6928491), wk = 0.0045351 k( 170) = ( 0.4285714 0.0960965 0.9084022), wk = 0.0045351 k( 171) = ( 0.4285714 0.0960965 1.1239553), wk = 0.0045351 k( 172) = ( 0.4285714 0.0960965 1.3395084), wk = 0.0045351 k( 173) = ( 0.4285714 0.0960965 1.5550614), wk = 0.0045351 k( 174) = ( 0.4285714 0.0960965 -0.1693631), wk = 0.0045351 k( 175) = ( 0.4285714 0.0960965 0.0461899), wk = 0.0045351 k( 176) = ( 0.4285714 0.0960965 0.2617430), wk = 0.0045351 k( 177) = ( 0.4285714 0.0960965 0.4772961), wk = 0.0045351 k( 178) = ( 0.4285714 0.2578057 0.8314190), wk = 0.0045351 k( 179) = ( 0.4285714 0.2578057 1.0469720), wk = 0.0045351 k( 180) = ( 0.4285714 0.2578057 1.2625251), wk = 0.0045351 k( 181) = ( 0.4285714 0.2578057 1.4780782), wk = 0.0045351 k( 182) = ( 0.4285714 0.2578057 1.6936313), wk = 0.0045351 k( 183) = ( 0.4285714 0.2578057 -0.0307933), wk = 0.0045351 k( 184) = ( 0.4285714 0.2578057 0.1847598), wk = 0.0045351 k( 185) = ( 0.4285714 0.2578057 0.4003128), wk = 0.0045351 k( 186) = ( 0.4285714 0.2578057 0.6158659), wk = 0.0045351 k( 187) = ( 0.4285714 -0.7124493 0.0000000), wk = 0.0045351 k( 188) = ( 0.4285714 -0.7124493 0.2155531), wk = 0.0090703 k( 189) = ( 0.4285714 -0.7124493 0.4311061), wk = 0.0090703 k( 190) = ( 0.4285714 -0.7124493 0.6466592), wk = 0.0090703 k( 191) = ( 0.4285714 -0.7124493 0.8622123), wk = 0.0090703 k( 192) = ( 0.4285714 -0.5507402 0.1385698), wk = 0.0045351 k( 193) = ( 0.4285714 -0.5507402 0.3541229), wk = 0.0045351 k( 194) = ( 0.4285714 -0.5507402 0.5696760), wk = 0.0045351 k( 195) = ( 0.4285714 -0.5507402 0.7852290), wk = 0.0045351 k( 196) = ( 0.4285714 -0.5507402 1.0007821), wk = 0.0045351 k( 197) = ( 0.4285714 -0.5507402 -0.7236424), wk = 0.0045351 k( 198) = ( 0.4285714 -0.5507402 -0.5080894), wk = 0.0045351 k( 199) = ( 0.4285714 -0.5507402 -0.2925363), wk = 0.0045351 k( 200) = ( 0.4285714 -0.5507402 -0.0769832), wk = 0.0045351 k( 201) = ( 0.4285714 -0.3890310 0.2771397), wk = 0.0045351 k( 202) = ( 0.4285714 -0.3890310 0.4926927), wk = 0.0045351 k( 203) = ( 0.4285714 -0.3890310 0.7082458), wk = 0.0045351 k( 204) = ( 0.4285714 -0.3890310 0.9237989), wk = 0.0045351 k( 205) = ( 0.4285714 -0.3890310 1.1393519), wk = 0.0045351 k( 206) = ( 0.4285714 -0.3890310 -0.5850726), wk = 0.0045351 k( 207) = ( 0.4285714 -0.3890310 -0.3695195), wk = 0.0045351 k( 208) = ( 0.4285714 -0.3890310 -0.1539665), wk = 0.0045351 k( 209) = ( 0.4285714 -0.3890310 0.0615866), wk = 0.0045351 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022676 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0045351 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0045351 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0045351 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0045351 k( 6) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0045351 k( 7) = ( 0.0000000 0.1428571 0.1111111), wk = 0.0045351 k( 8) = ( 0.0000000 0.1428571 0.2222222), wk = 0.0045351 k( 9) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0045351 k( 10) = ( 0.0000000 0.1428571 0.4444444), wk = 0.0045351 k( 11) = ( 0.0000000 0.1428571 -0.4444444), wk = 0.0045351 k( 12) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0045351 k( 13) = ( 0.0000000 0.1428571 -0.2222222), wk = 0.0045351 k( 14) = ( 0.0000000 0.1428571 -0.1111111), wk = 0.0045351 k( 15) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0045351 k( 16) = ( 0.0000000 0.2857143 0.1111111), wk = 0.0045351 k( 17) = ( 0.0000000 0.2857143 0.2222222), wk = 0.0045351 k( 18) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0045351 k( 19) = ( 0.0000000 0.2857143 0.4444444), wk = 0.0045351 k( 20) = ( 0.0000000 0.2857143 -0.4444444), wk = 0.0045351 k( 21) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0045351 k( 22) = ( 0.0000000 0.2857143 -0.2222222), wk = 0.0045351 k( 23) = ( 0.0000000 0.2857143 -0.1111111), wk = 0.0045351 k( 24) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0045351 k( 25) = ( 0.0000000 0.4285714 0.1111111), wk = 0.0045351 k( 26) = ( 0.0000000 0.4285714 0.2222222), wk = 0.0045351 k( 27) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0045351 k( 28) = ( 0.0000000 0.4285714 0.4444444), wk = 0.0045351 k( 29) = ( 0.0000000 0.4285714 -0.4444444), wk = 0.0045351 k( 30) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0045351 k( 31) = ( 0.0000000 0.4285714 -0.2222222), wk = 0.0045351 k( 32) = ( 0.0000000 0.4285714 -0.1111111), wk = 0.0045351 k( 33) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0045351 k( 34) = ( 0.1428571 0.0000000 0.1111111), wk = 0.0045351 k( 35) = ( 0.1428571 0.0000000 0.2222222), wk = 0.0045351 k( 36) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0045351 k( 37) = ( 0.1428571 0.0000000 0.4444444), wk = 0.0045351 k( 38) = ( 0.1428571 0.0000000 -0.4444444), wk = 0.0045351 k( 39) = ( 0.1428571 0.0000000 -0.3333333), wk = 0.0045351 k( 40) = ( 0.1428571 0.0000000 -0.2222222), wk = 0.0045351 k( 41) = ( 0.1428571 0.0000000 -0.1111111), wk = 0.0045351 k( 42) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0045351 k( 43) = ( 0.1428571 0.1428571 0.1111111), wk = 0.0045351 k( 44) = ( 0.1428571 0.1428571 0.2222222), wk = 0.0045351 k( 45) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0045351 k( 46) = ( 0.1428571 0.1428571 0.4444444), wk = 0.0045351 k( 47) = ( 0.1428571 0.1428571 -0.4444444), wk = 0.0045351 k( 48) = ( 0.1428571 0.1428571 -0.3333333), wk = 0.0045351 k( 49) = ( 0.1428571 0.1428571 -0.2222222), wk = 0.0045351 k( 50) = ( 0.1428571 0.1428571 -0.1111111), wk = 0.0045351 k( 51) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0045351 k( 52) = ( 0.1428571 0.2857143 0.1111111), wk = 0.0045351 k( 53) = ( 0.1428571 0.2857143 0.2222222), wk = 0.0045351 k( 54) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0045351 k( 55) = ( 0.1428571 0.2857143 0.4444444), wk = 0.0045351 k( 56) = ( 0.1428571 0.2857143 -0.4444444), wk = 0.0045351 k( 57) = ( 0.1428571 0.2857143 -0.3333333), wk = 0.0045351 k( 58) = ( 0.1428571 0.2857143 -0.2222222), wk = 0.0045351 k( 59) = ( 0.1428571 0.2857143 -0.1111111), wk = 0.0045351 k( 60) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0045351 k( 61) = ( 0.1428571 0.4285714 0.1111111), wk = 0.0045351 k( 62) = ( 0.1428571 0.4285714 0.2222222), wk = 0.0045351 k( 63) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0045351 k( 64) = ( 0.1428571 0.4285714 0.4444444), wk = 0.0045351 k( 65) = ( 0.1428571 0.4285714 -0.4444444), wk = 0.0045351 k( 66) = ( 0.1428571 0.4285714 -0.3333333), wk = 0.0045351 k( 67) = ( 0.1428571 0.4285714 -0.2222222), wk = 0.0045351 k( 68) = ( 0.1428571 0.4285714 -0.1111111), wk = 0.0045351 k( 69) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0045351 k( 70) = ( 0.1428571 -0.4285714 0.1111111), wk = 0.0045351 k( 71) = ( 0.1428571 -0.4285714 0.2222222), wk = 0.0045351 k( 72) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0045351 k( 73) = ( 0.1428571 -0.4285714 0.4444444), wk = 0.0045351 k( 74) = ( 0.1428571 -0.4285714 -0.4444444), wk = 0.0045351 k( 75) = ( 0.1428571 -0.4285714 -0.3333333), wk = 0.0045351 k( 76) = ( 0.1428571 -0.4285714 -0.2222222), wk = 0.0045351 k( 77) = ( 0.1428571 -0.4285714 -0.1111111), wk = 0.0045351 k( 78) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0045351 k( 79) = ( 0.1428571 -0.2857143 0.1111111), wk = 0.0045351 k( 80) = ( 0.1428571 -0.2857143 0.2222222), wk = 0.0045351 k( 81) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0045351 k( 82) = ( 0.1428571 -0.2857143 0.4444444), wk = 0.0045351 k( 83) = ( 0.1428571 -0.2857143 -0.4444444), wk = 0.0045351 k( 84) = ( 0.1428571 -0.2857143 -0.3333333), wk = 0.0045351 k( 85) = ( 0.1428571 -0.2857143 -0.2222222), wk = 0.0045351 k( 86) = ( 0.1428571 -0.2857143 -0.1111111), wk = 0.0045351 k( 87) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0045351 k( 88) = ( 0.1428571 -0.1428571 0.1111111), wk = 0.0090703 k( 89) = ( 0.1428571 -0.1428571 0.2222222), wk = 0.0090703 k( 90) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0090703 k( 91) = ( 0.1428571 -0.1428571 0.4444444), wk = 0.0090703 k( 92) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0045351 k( 93) = ( 0.2857143 0.0000000 0.1111111), wk = 0.0045351 k( 94) = ( 0.2857143 0.0000000 0.2222222), wk = 0.0045351 k( 95) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0045351 k( 96) = ( 0.2857143 0.0000000 0.4444444), wk = 0.0045351 k( 97) = ( 0.2857143 0.0000000 -0.4444444), wk = 0.0045351 k( 98) = ( 0.2857143 0.0000000 -0.3333333), wk = 0.0045351 k( 99) = ( 0.2857143 0.0000000 -0.2222222), wk = 0.0045351 k( 100) = ( 0.2857143 0.0000000 -0.1111111), wk = 0.0045351 k( 101) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0045351 k( 102) = ( 0.2857143 0.1428571 0.1111111), wk = 0.0045351 k( 103) = ( 0.2857143 0.1428571 0.2222222), wk = 0.0045351 k( 104) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0045351 k( 105) = ( 0.2857143 0.1428571 0.4444444), wk = 0.0045351 k( 106) = ( 0.2857143 0.1428571 -0.4444444), wk = 0.0045351 k( 107) = ( 0.2857143 0.1428571 -0.3333333), wk = 0.0045351 k( 108) = ( 0.2857143 0.1428571 -0.2222222), wk = 0.0045351 k( 109) = ( 0.2857143 0.1428571 -0.1111111), wk = 0.0045351 k( 110) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0045351 k( 111) = ( 0.2857143 0.2857143 0.1111111), wk = 0.0045351 k( 112) = ( 0.2857143 0.2857143 0.2222222), wk = 0.0045351 k( 113) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0045351 k( 114) = ( 0.2857143 0.2857143 0.4444444), wk = 0.0045351 k( 115) = ( 0.2857143 0.2857143 -0.4444444), wk = 0.0045351 k( 116) = ( 0.2857143 0.2857143 -0.3333333), wk = 0.0045351 k( 117) = ( 0.2857143 0.2857143 -0.2222222), wk = 0.0045351 k( 118) = ( 0.2857143 0.2857143 -0.1111111), wk = 0.0045351 k( 119) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0045351 k( 120) = ( 0.2857143 0.4285714 0.1111111), wk = 0.0045351 k( 121) = ( 0.2857143 0.4285714 0.2222222), wk = 0.0045351 k( 122) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0045351 k( 123) = ( 0.2857143 0.4285714 0.4444444), wk = 0.0045351 k( 124) = ( 0.2857143 0.4285714 -0.4444444), wk = 0.0045351 k( 125) = ( 0.2857143 0.4285714 -0.3333333), wk = 0.0045351 k( 126) = ( 0.2857143 0.4285714 -0.2222222), wk = 0.0045351 k( 127) = ( 0.2857143 0.4285714 -0.1111111), wk = 0.0045351 k( 128) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0045351 k( 129) = ( 0.2857143 -0.4285714 0.1111111), wk = 0.0045351 k( 130) = ( 0.2857143 -0.4285714 0.2222222), wk = 0.0045351 k( 131) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0045351 k( 132) = ( 0.2857143 -0.4285714 0.4444444), wk = 0.0045351 k( 133) = ( 0.2857143 -0.4285714 -0.4444444), wk = 0.0045351 k( 134) = ( 0.2857143 -0.4285714 -0.3333333), wk = 0.0045351 k( 135) = ( 0.2857143 -0.4285714 -0.2222222), wk = 0.0045351 k( 136) = ( 0.2857143 -0.4285714 -0.1111111), wk = 0.0045351 k( 137) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0045351 k( 138) = ( 0.2857143 -0.2857143 0.1111111), wk = 0.0090703 k( 139) = ( 0.2857143 -0.2857143 0.2222222), wk = 0.0090703 k( 140) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0090703 k( 141) = ( 0.2857143 -0.2857143 0.4444444), wk = 0.0090703 k( 142) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0045351 k( 143) = ( 0.2857143 -0.1428571 0.1111111), wk = 0.0045351 k( 144) = ( 0.2857143 -0.1428571 0.2222222), wk = 0.0045351 k( 145) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0045351 k( 146) = ( 0.2857143 -0.1428571 0.4444444), wk = 0.0045351 k( 147) = ( 0.2857143 -0.1428571 -0.4444444), wk = 0.0045351 k( 148) = ( 0.2857143 -0.1428571 -0.3333333), wk = 0.0045351 k( 149) = ( 0.2857143 -0.1428571 -0.2222222), wk = 0.0045351 k( 150) = ( 0.2857143 -0.1428571 -0.1111111), wk = 0.0045351 k( 151) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0045351 k( 152) = ( 0.4285714 0.0000000 0.1111111), wk = 0.0045351 k( 153) = ( 0.4285714 0.0000000 0.2222222), wk = 0.0045351 k( 154) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0045351 k( 155) = ( 0.4285714 0.0000000 0.4444444), wk = 0.0045351 k( 156) = ( 0.4285714 0.0000000 -0.4444444), wk = 0.0045351 k( 157) = ( 0.4285714 0.0000000 -0.3333333), wk = 0.0045351 k( 158) = ( 0.4285714 0.0000000 -0.2222222), wk = 0.0045351 k( 159) = ( 0.4285714 0.0000000 -0.1111111), wk = 0.0045351 k( 160) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0045351 k( 161) = ( 0.4285714 0.1428571 0.1111111), wk = 0.0045351 k( 162) = ( 0.4285714 0.1428571 0.2222222), wk = 0.0045351 k( 163) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0045351 k( 164) = ( 0.4285714 0.1428571 0.4444444), wk = 0.0045351 k( 165) = ( 0.4285714 0.1428571 -0.4444444), wk = 0.0045351 k( 166) = ( 0.4285714 0.1428571 -0.3333333), wk = 0.0045351 k( 167) = ( 0.4285714 0.1428571 -0.2222222), wk = 0.0045351 k( 168) = ( 0.4285714 0.1428571 -0.1111111), wk = 0.0045351 k( 169) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0045351 k( 170) = ( 0.4285714 0.2857143 0.1111111), wk = 0.0045351 k( 171) = ( 0.4285714 0.2857143 0.2222222), wk = 0.0045351 k( 172) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0045351 k( 173) = ( 0.4285714 0.2857143 0.4444444), wk = 0.0045351 k( 174) = ( 0.4285714 0.2857143 -0.4444444), wk = 0.0045351 k( 175) = ( 0.4285714 0.2857143 -0.3333333), wk = 0.0045351 k( 176) = ( 0.4285714 0.2857143 -0.2222222), wk = 0.0045351 k( 177) = ( 0.4285714 0.2857143 -0.1111111), wk = 0.0045351 k( 178) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0045351 k( 179) = ( 0.4285714 0.4285714 0.1111111), wk = 0.0045351 k( 180) = ( 0.4285714 0.4285714 0.2222222), wk = 0.0045351 k( 181) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0045351 k( 182) = ( 0.4285714 0.4285714 0.4444444), wk = 0.0045351 k( 183) = ( 0.4285714 0.4285714 -0.4444444), wk = 0.0045351 k( 184) = ( 0.4285714 0.4285714 -0.3333333), wk = 0.0045351 k( 185) = ( 0.4285714 0.4285714 -0.2222222), wk = 0.0045351 k( 186) = ( 0.4285714 0.4285714 -0.1111111), wk = 0.0045351 k( 187) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0045351 k( 188) = ( 0.4285714 -0.4285714 0.1111111), wk = 0.0090703 k( 189) = ( 0.4285714 -0.4285714 0.2222222), wk = 0.0090703 k( 190) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0090703 k( 191) = ( 0.4285714 -0.4285714 0.4444444), wk = 0.0090703 k( 192) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0045351 k( 193) = ( 0.4285714 -0.2857143 0.1111111), wk = 0.0045351 k( 194) = ( 0.4285714 -0.2857143 0.2222222), wk = 0.0045351 k( 195) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0045351 k( 196) = ( 0.4285714 -0.2857143 0.4444444), wk = 0.0045351 k( 197) = ( 0.4285714 -0.2857143 -0.4444444), wk = 0.0045351 k( 198) = ( 0.4285714 -0.2857143 -0.3333333), wk = 0.0045351 k( 199) = ( 0.4285714 -0.2857143 -0.2222222), wk = 0.0045351 k( 200) = ( 0.4285714 -0.2857143 -0.1111111), wk = 0.0045351 k( 201) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0045351 k( 202) = ( 0.4285714 -0.1428571 0.1111111), wk = 0.0045351 k( 203) = ( 0.4285714 -0.1428571 0.2222222), wk = 0.0045351 k( 204) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0045351 k( 205) = ( 0.4285714 -0.1428571 0.4444444), wk = 0.0045351 k( 206) = ( 0.4285714 -0.1428571 -0.4444444), wk = 0.0045351 k( 207) = ( 0.4285714 -0.1428571 -0.3333333), wk = 0.0045351 k( 208) = ( 0.4285714 -0.1428571 -0.2222222), wk = 0.0045351 k( 209) = ( 0.4285714 -0.1428571 -0.1111111), wk = 0.0045351 Dense grid: 56101 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 400, 28) NL pseudopotentials 0.21 Mb ( 200, 70) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1559) G-vector shells 0.01 Mb ( 717) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.68 Mb ( 400, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 70, 2, 28) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 19.99073, renormalised to 20.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 49.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 35.2 secs total energy = -82.90701450 Ry Harris-Foulkes estimate = -83.63371642 Ry estimated scf accuracy < 1.02217664 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-03, avg # of iterations = 2.0 total cpu time spent up to now is 56.7 secs total energy = -83.11708301 Ry Harris-Foulkes estimate = -83.58367415 Ry estimated scf accuracy < 0.96315292 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-03, avg # of iterations = 2.0 total cpu time spent up to now is 76.7 secs total energy = -83.31212765 Ry Harris-Foulkes estimate = -83.32529370 Ry estimated scf accuracy < 0.02696498 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 2.3 total cpu time spent up to now is 97.8 secs total energy = -83.31893323 Ry Harris-Foulkes estimate = -83.31963039 Ry estimated scf accuracy < 0.00223789 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 2.8 total cpu time spent up to now is 119.6 secs total energy = -83.31935425 Ry Harris-Foulkes estimate = -83.31935016 Ry estimated scf accuracy < 0.00003712 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 2.4 total cpu time spent up to now is 140.4 secs total energy = -83.31936271 Ry Harris-Foulkes estimate = -83.31936179 Ry estimated scf accuracy < 0.00000064 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 2.2 total cpu time spent up to now is 161.4 secs total energy = -83.31936291 Ry Harris-Foulkes estimate = -83.31936288 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-11, avg # of iterations = 2.4 total cpu time spent up to now is 182.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7099 PWs) bands (ev): -41.8127 -41.8127 -41.7386 -41.7386 -15.7498 -15.7498 -13.6450 -13.6450 -4.0974 -4.0974 -2.0671 -2.0671 -2.0584 -2.0584 -1.5270 -1.5270 0.5878 0.5878 0.5974 0.5974 5.8647 5.8647 8.6042 8.6042 9.0819 9.0819 9.0938 9.0938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2156 ( 7034 PWs) bands (ev): -41.8081 -41.8081 -41.7426 -41.7426 -15.7287 -15.7287 -13.6460 -13.6460 -4.0707 -4.0707 -2.1949 -2.1949 -2.1573 -2.1573 -1.7031 -1.7031 0.5813 0.5813 0.7027 0.7027 6.2985 6.2985 8.8466 8.8466 9.0509 9.0509 9.0655 9.0655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4311 ( 7030 PWs) bands (ev): -41.7965 -41.7965 -41.7529 -41.7529 -15.6752 -15.6752 -13.6496 -13.6496 -3.9922 -3.9922 -2.4849 -2.4849 -2.3889 -2.3889 -2.0579 -2.0579 0.5520 0.5520 0.9214 0.9214 7.3044 7.3044 8.3227 8.3227 8.9768 8.9768 10.2325 10.2326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6467 ( 7010 PWs) bands (ev): -41.7832 -41.7832 -41.7646 -41.7646 -15.6147 -15.6147 -13.6552 -13.6552 -3.8648 -3.8648 -2.7845 -2.7845 -2.6373 -2.6373 -2.3651 -2.3651 0.5161 0.5161 1.1288 1.1288 7.6632 7.6632 8.1744 8.1744 8.9051 8.9051 10.9390 10.9390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8622 ( 7014 PWs) bands (ev): -41.7746 -41.7746 -41.7723 -41.7723 -15.5753 -15.5753 -13.6598 -13.6598 -3.7255 -3.7255 -3.0074 -3.0074 -2.7919 -2.7919 -2.5296 -2.5296 0.4914 0.4914 1.2607 1.2607 7.4877 7.4877 7.9356 7.9356 8.8586 8.8586 10.6170 10.6170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1617 0.1386 ( 7019 PWs) bands (ev): -41.8088 -41.8088 -41.7420 -41.7420 -15.7294 -15.7294 -13.6522 -13.6522 -4.0467 -4.0467 -2.2874 -2.2874 -2.0885 -2.0885 -1.6908 -1.6908 0.6550 0.6550 0.7262 0.7262 6.2215 6.2215 8.8550 8.8550 8.8958 8.8958 9.0274 9.0274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1617 0.3541 ( 7024 PWs) bands (ev): -41.7992 -41.7992 -41.7506 -41.7506 -15.6891 -15.6891 -13.6546 -13.6546 -3.9915 -3.9915 -2.5832 -2.5832 -2.2018 -2.2018 -1.9588 -1.9588 0.6432 0.6432 0.8949 0.8949 7.0675 7.0675 8.4493 8.4493 8.8231 8.8231 9.9290 9.9290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1617 0.5697 ( 7033 PWs) bands (ev): -41.7859 -41.7859 -41.7625 -41.7625 -15.6335 -15.6335 -13.6594 -13.6594 -3.8891 -3.8891 -2.8311 -2.8311 -2.4570 -2.4570 -2.2691 -2.2691 0.6192 0.6192 1.0843 1.0843 7.8207 7.8207 8.1464 8.1464 8.8088 8.8088 10.8187 10.8187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1617 0.7852 ( 7015 PWs) bands (ev): -41.7751 -41.7751 -41.7722 -41.7722 -15.5889 -15.5889 -13.6644 -13.6644 -3.7521 -3.7521 -2.9710 -2.9710 -2.7154 -2.7154 -2.4918 -2.4918 0.5997 0.5997 1.2210 1.2210 7.5832 7.5832 8.1109 8.1109 8.7868 8.7868 10.6867 10.6867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1617 1.0008 ( 7014 PWs) bands (ev): -41.7752 -41.7752 -41.7717 -41.7717 -15.5754 -15.5754 -13.6662 -13.6662 -3.6878 -3.6878 -3.0081 -3.0081 -2.8152 -2.8152 -2.5528 -2.5528 0.5938 0.5938 1.2620 1.2620 7.5357 7.5357 7.9498 7.9498 8.7433 8.7433 10.5273 10.5273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1617-0.7236 ( 7020 PWs) bands (ev): -41.7776 -41.7776 -41.7700 -41.7700 -15.5991 -15.5991 -13.6632 -13.6632 -3.7914 -3.7914 -2.9419 -2.9419 -2.6484 -2.6484 -2.4433 -2.4433 0.6042 0.6042 1.1900 1.1900 7.6369 7.6369 8.1816 8.1816 8.8121 8.8121 10.7642 10.7642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1617-0.5081 ( 7039 PWs) bands (ev): -41.7898 -41.7898 -41.7591 -41.7591 -15.6494 -15.6494 -13.6579 -13.6579 -3.9232 -3.9232 -2.7707 -2.7707 -2.3786 -2.3786 -2.1843 -2.1843 0.6262 0.6262 1.0335 1.0335 7.7548 7.7548 8.1367 8.1367 8.7993 8.7993 10.7302 10.7302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1617-0.2925 ( 7024 PWs) bands (ev): -41.8026 -41.8026 -41.7476 -41.7476 -15.7032 -15.7032 -13.6537 -13.6537 -4.0120 -4.0120 -2.4980 -2.4980 -2.1482 -2.1482 -1.8709 -1.8709 0.6489 0.6489 0.8392 0.8392 6.7753 6.7753 8.5898 8.5898 8.8411 8.8411 9.6111 9.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1617-0.0770 ( 7022 PWs) bands (ev): -41.8101 -41.8101 -41.7408 -41.7408 -15.7350 -15.7350 -13.6519 -13.6519 -4.0537 -4.0537 -2.2159 -2.2159 -2.0993 -2.0993 -1.6481 -1.6481 0.6516 0.6516 0.7033 0.7033 6.1010 6.1010 8.8772 8.8772 8.9060 8.9060 8.9446 8.9446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3234 0.2771 ( 7030 PWs) bands (ev): -41.7981 -41.7981 -41.7519 -41.7519 -15.6823 -15.6823 -13.6691 -13.6691 -3.9095 -3.9095 -2.8133 -2.8133 -2.1382 -2.1382 -1.9541 -1.9541 0.7491 0.7491 1.0310 1.0310 7.1375 7.1375 8.3815 8.3815 8.4683 8.4683 10.0523 10.0524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3234 0.4927 ( 7039 PWs) bands (ev): -41.7856 -41.7856 -41.7634 -41.7634 -15.6449 -15.6449 -13.6720 -13.6720 -3.8399 -3.8399 -3.0507 -3.0507 -2.2508 -2.2508 -2.1620 -2.1620 0.7546 0.7546 1.1520 1.1520 8.0345 8.0345 8.0899 8.0899 8.4960 8.4960 10.1264 10.1264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3234 0.7082 ( 7013 PWs) bands (ev): -41.7747 -41.7747 -41.7733 -41.7733 -15.6096 -15.6096 -13.6760 -13.6760 -3.7295 -3.7295 -3.1205 -3.1205 -2.5176 -2.5176 -2.3465 -2.3465 0.7904 0.7904 1.2041 1.2041 7.7871 7.7871 8.1378 8.1378 8.8529 8.8529 10.0204 10.0205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3234 0.9238 ( 7007 PWs) bands (ev): -41.7805 -41.7805 -41.7670 -41.7670 -15.5920 -15.5920 -13.6785 -13.6785 -3.6448 -3.6448 -2.9887 -2.9887 -2.8585 -2.8585 -2.4109 -2.4109 0.8213 0.8213 1.2090 1.2090 7.6988 7.6988 8.0341 8.0341 8.5240 8.5240 10.5044 10.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3234 1.1394 ( 7002 PWs) bands (ev): -41.7781 -41.7781 -41.7697 -41.7697 -15.5992 -15.5992 -13.6774 -13.6774 -3.6824 -3.6824 -3.0906 -3.0906 -2.6670 -2.6670 -2.3863 -2.3863 0.8072 0.8072 1.2089 1.2089 7.7292 7.7292 8.0884 8.0885 8.6728 8.6728 10.3640 10.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3234-0.5851 ( 7021 PWs) bands (ev): -41.7800 -41.7800 -41.7686 -41.7686 -15.6284 -15.6284 -13.6737 -13.6737 -3.7965 -3.7965 -3.1026 -3.1026 -2.3456 -2.3456 -2.2557 -2.2557 0.7676 0.7676 1.1830 1.1830 7.9188 7.9188 8.1745 8.1745 8.7931 8.7931 9.8498 9.8498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3234-0.3695 ( 7035 PWs) bands (ev): -41.7931 -41.7931 -41.7565 -41.7565 -15.6673 -15.6673 -13.6701 -13.6701 -3.8847 -3.8847 -2.9333 -2.9333 -2.1607 -2.1607 -2.0402 -2.0402 0.7466 0.7466 1.0895 1.0895 7.5441 7.5441 8.2564 8.2564 8.4242 8.4242 10.4100 10.4100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3234-0.1540 ( 7022 PWs) bands (ev): -41.8029 -41.8029 -41.7473 -41.7473 -15.6975 -15.6975 -13.6682 -13.6682 -3.9319 -3.9319 -2.6264 -2.6264 -2.1865 -2.1865 -1.8553 -1.8553 0.7648 0.7648 0.9509 0.9509 6.7389 6.7389 8.4419 8.4419 8.5970 8.5970 9.6730 9.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3234 0.0616 ( 7020 PWs) bands (ev): -41.8049 -41.8049 -41.7455 -41.7455 -15.7036 -15.7036 -13.6679 -13.6679 -3.9405 -3.9405 -2.4903 -2.4903 -2.2678 -2.2678 -1.8112 -1.8112 0.7820 0.7820 0.9050 0.9050 6.5816 6.5816 8.4564 8.4564 8.6637 8.6637 9.5206 9.5206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4851 0.4157 ( 7034 PWs) bands (ev): -41.7828 -41.7828 -41.7663 -41.7663 -15.6435 -15.6435 -13.6833 -13.6833 -3.7185 -3.7185 -3.2864 -3.2864 -2.1713 -2.1713 -2.1217 -2.1217 0.8000 0.8000 1.2852 1.2852 8.0230 8.0230 8.1266 8.1266 8.3498 8.3498 9.7785 9.7785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4851 0.6313 ( 7013 PWs) bands (ev): -41.7787 -41.7787 -41.7701 -41.7701 -15.6301 -15.6301 -13.6848 -13.6848 -3.6594 -3.6594 -3.3279 -3.3279 -2.2893 -2.2893 -2.1856 -2.1856 0.8361 0.8361 1.2820 1.2820 7.9509 7.9509 8.0221 8.0221 8.8193 8.8193 9.5099 9.5099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4851 0.8468 ( 7013 PWs) bands (ev): -41.7872 -41.7872 -41.7613 -41.7613 -15.6223 -15.6223 -13.6863 -13.6863 -3.6398 -3.6398 -3.1231 -3.1231 -2.6054 -2.6054 -2.1917 -2.1917 0.9501 0.9501 1.1644 1.1644 7.9086 7.9086 7.9613 7.9613 8.2345 8.2345 10.5187 10.5187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4851 1.0624 ( 7004 PWs) bands (ev): -41.7878 -41.7878 -41.7607 -41.7607 -15.6218 -15.6218 -13.6865 -13.6865 -3.6396 -3.6396 -3.0835 -3.0835 -2.6525 -2.6525 -2.1910 -2.1910 0.9691 0.9691 1.1443 1.1443 7.8987 7.8987 7.9627 7.9627 8.1937 8.1937 10.5735 10.5735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4851 1.2779 ( 7016 PWs) bands (ev): -41.7803 -41.7803 -41.7685 -41.7685 -15.6285 -15.6285 -13.6851 -13.6851 -3.6534 -3.6534 -3.3126 -3.3126 -2.3262 -2.3262 -2.1891 -2.1891 0.8484 0.8484 1.2706 1.2706 7.9466 7.9466 8.0065 8.0065 8.7123 8.7123 9.6718 9.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4851-0.4465 ( 7033 PWs) bands (ev): -41.7810 -41.7810 -41.7681 -41.7681 -15.6414 -15.6414 -13.6834 -13.6834 -3.7100 -3.7100 -3.3068 -3.3068 -2.1734 -2.1734 -2.1331 -2.1331 0.7995 0.7995 1.2934 1.2934 8.0093 8.0093 8.1137 8.1137 8.4929 8.4929 9.6444 9.6444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4851-0.2309 ( 7022 PWs) bands (ev): -41.7924 -41.7924 -41.7570 -41.7570 -15.6552 -15.6552 -13.6827 -13.6827 -3.7584 -3.7584 -3.0829 -3.0829 -2.2759 -2.2759 -2.0397 -2.0397 0.8432 0.8432 1.1850 1.1850 7.6248 7.6248 8.0896 8.0896 8.2288 8.2288 10.4710 10.4711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4851-0.0154 ( 7011 PWs) bands (ev): -41.7973 -41.7973 -41.7521 -41.7521 -15.6618 -15.6618 -13.6826 -13.6826 -3.7776 -3.7776 -2.7964 -2.7964 -2.5227 -2.5227 -1.9805 -1.9805 0.9542 0.9542 1.0322 1.0322 7.2736 7.2736 8.1007 8.1007 8.3119 8.3119 10.2722 10.2722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4851 0.2002 ( 7027 PWs) bands (ev): -41.7936 -41.7936 -41.7558 -41.7558 -15.6567 -15.6567 -13.6827 -13.6827 -3.7631 -3.7631 -3.0381 -3.0381 -2.3104 -2.3104 -2.0265 -2.0265 0.8569 0.8569 1.1620 1.1620 7.5390 7.5390 8.0940 8.0940 8.2460 8.2460 10.4608 10.4609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0758 0.1386 ( 7019 PWs) bands (ev): -41.8088 -41.8088 -41.7420 -41.7420 -15.7294 -15.7294 -13.6522 -13.6522 -4.0467 -4.0467 -2.2874 -2.2874 -2.0885 -2.0885 -1.6908 -1.6908 0.6550 0.6550 0.7262 0.7262 6.2215 6.2215 8.8550 8.8550 8.8958 8.8958 9.0274 9.0274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0758 0.3541 ( 7024 PWs) bands (ev): -41.7992 -41.7992 -41.7506 -41.7506 -15.6891 -15.6891 -13.6546 -13.6546 -3.9915 -3.9915 -2.5832 -2.5832 -2.2018 -2.2018 -1.9588 -1.9588 0.6432 0.6432 0.8949 0.8949 7.0675 7.0675 8.4493 8.4493 8.8231 8.8231 9.9290 9.9290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0758 0.5697 ( 7033 PWs) bands (ev): -41.7859 -41.7859 -41.7625 -41.7625 -15.6335 -15.6335 -13.6594 -13.6594 -3.8891 -3.8891 -2.8311 -2.8311 -2.4570 -2.4570 -2.2691 -2.2691 0.6192 0.6192 1.0843 1.0843 7.8207 7.8207 8.1464 8.1464 8.8088 8.8088 10.8187 10.8187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0758 0.7852 ( 7015 PWs) bands (ev): -41.7751 -41.7751 -41.7722 -41.7722 -15.5889 -15.5889 -13.6644 -13.6644 -3.7521 -3.7521 -2.9710 -2.9710 -2.7154 -2.7154 -2.4918 -2.4918 0.5997 0.5997 1.2210 1.2210 7.5832 7.5832 8.1109 8.1109 8.7868 8.7868 10.6867 10.6867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0758 1.0008 ( 7014 PWs) bands (ev): -41.7752 -41.7752 -41.7717 -41.7717 -15.5754 -15.5754 -13.6662 -13.6662 -3.6878 -3.6878 -3.0081 -3.0081 -2.8152 -2.8152 -2.5528 -2.5528 0.5938 0.5938 1.2620 1.2620 7.5357 7.5357 7.9498 7.9498 8.7433 8.7433 10.5273 10.5273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0758-0.7236 ( 7020 PWs) bands (ev): -41.7776 -41.7776 -41.7700 -41.7700 -15.5991 -15.5991 -13.6632 -13.6632 -3.7914 -3.7914 -2.9419 -2.9419 -2.6484 -2.6484 -2.4433 -2.4433 0.6042 0.6042 1.1900 1.1900 7.6369 7.6369 8.1816 8.1816 8.8121 8.8121 10.7642 10.7642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0758-0.5081 ( 7039 PWs) bands (ev): -41.7898 -41.7898 -41.7591 -41.7591 -15.6494 -15.6494 -13.6579 -13.6579 -3.9232 -3.9232 -2.7707 -2.7707 -2.3786 -2.3786 -2.1843 -2.1843 0.6262 0.6262 1.0335 1.0335 7.7548 7.7548 8.1367 8.1367 8.7993 8.7993 10.7302 10.7302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0758-0.2925 ( 7024 PWs) bands (ev): -41.8026 -41.8026 -41.7476 -41.7476 -15.7032 -15.7032 -13.6537 -13.6537 -4.0120 -4.0120 -2.4980 -2.4980 -2.1482 -2.1482 -1.8709 -1.8709 0.6489 0.6489 0.8392 0.8392 6.7753 6.7753 8.5898 8.5898 8.8411 8.8411 9.6111 9.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0758-0.0770 ( 7022 PWs) bands (ev): -41.8101 -41.8101 -41.7408 -41.7408 -15.7350 -15.7350 -13.6519 -13.6519 -4.0537 -4.0537 -2.2159 -2.2159 -2.0993 -2.0993 -1.6481 -1.6481 0.6516 0.6516 0.7033 0.7033 6.1010 6.1010 8.8772 8.8772 8.9060 8.9060 8.9446 8.9446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0859 0.2771 ( 7025 PWs) bands (ev): -41.8053 -41.8053 -41.7451 -41.7451 -15.7048 -15.7048 -13.6679 -13.6679 -3.9422 -3.9422 -2.4422 -2.4422 -2.3053 -2.3053 -1.8023 -1.8023 0.7875 0.7875 0.8936 0.8936 6.5511 6.5511 8.4590 8.4590 8.6773 8.6773 9.4910 9.4910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0859 0.4927 ( 7020 PWs) bands (ev): -41.7925 -41.7925 -41.7564 -41.7564 -15.6504 -15.6504 -13.6640 -13.6640 -3.8652 -3.8652 -2.7602 -2.7602 -2.5355 -2.5355 -2.0700 -2.0700 0.7245 0.7245 0.9933 0.9933 7.6225 7.6225 8.1628 8.1628 8.6427 8.6427 10.5021 10.5021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0859 0.7082 ( 7016 PWs) bands (ev): -41.7800 -41.7800 -41.7674 -41.7674 -15.5977 -15.5977 -13.6614 -13.6614 -3.7642 -3.7642 -2.9555 -2.9555 -2.7509 -2.7509 -2.3647 -2.3647 0.6627 0.6627 1.0777 1.0777 7.7615 7.7615 8.2629 8.2629 8.6104 8.6104 10.4769 10.4769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0859 0.9238 ( 7024 PWs) bands (ev): -41.7736 -41.7736 -41.7731 -41.7731 -15.5709 -15.5709 -13.6606 -13.6606 -3.6968 -3.6968 -3.0049 -3.0049 -2.8577 -2.8577 -2.5492 -2.5492 0.6309 0.6309 1.1191 1.1191 7.7377 7.7377 8.0044 8.0044 8.5928 8.5928 10.1416 10.1416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0859 1.1394 ( 7017 PWs) bands (ev): -41.7762 -41.7762 -41.7708 -41.7708 -15.5819 -15.5819 -13.6609 -13.6609 -3.7262 -3.7262 -2.9906 -2.9906 -2.8138 -2.8138 -2.4674 -2.4674 0.6441 0.6441 1.1020 1.1020 7.7329 7.7329 8.1520 8.1520 8.6003 8.6003 10.2959 10.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0859-0.5851 ( 7019 PWs) bands (ev): -41.7868 -41.7868 -41.7615 -41.7615 -15.6260 -15.6260 -13.6627 -13.6627 -3.8228 -3.8228 -2.8634 -2.8634 -2.6361 -2.6361 -2.2003 -2.2003 0.6960 0.6960 1.0333 1.0333 7.8072 7.8072 8.2111 8.2111 8.6280 8.6280 10.6609 10.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0859-0.3695 ( 7011 PWs) bands (ev): -41.8002 -41.8002 -41.7496 -41.7496 -15.6830 -15.6830 -13.6662 -13.6662 -3.9137 -3.9137 -2.5862 -2.5862 -2.3983 -2.3983 -1.9053 -1.9053 0.7624 0.7624 0.9357 0.9357 7.0182 7.0182 8.3150 8.3150 8.6628 8.6628 9.9381 9.9381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0859-0.1540 ( 7015 PWs) bands (ev): -41.8103 -41.8103 -41.7407 -41.7407 -15.7263 -15.7263 -13.6697 -13.6697 -3.9681 -3.9681 -2.2676 -2.2676 -2.2114 -2.2114 -1.7114 -1.7114 0.8120 0.8120 0.8486 0.8486 6.0727 6.0727 8.6189 8.6189 8.6936 8.6936 9.0331 9.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0859 0.0616 ( 7013 PWs) bands (ev): -41.8123 -41.8123 -41.7389 -41.7389 -15.7349 -15.7349 -13.6705 -13.6705 -3.9780 -3.9780 -2.1853 -2.1853 -2.1722 -2.1722 -1.6815 -1.6815 0.8199 0.8199 0.8314 0.8314 5.8783 5.8783 8.6860 8.6860 8.7023 8.7023 8.8481 8.8481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476 0.4157 ( 7014 PWs) bands (ev): -41.7955 -41.7955 -41.7539 -41.7539 -15.6593 -15.6593 -13.6826 -13.6826 -3.7706 -3.7706 -2.9445 -2.9445 -2.3884 -2.3884 -2.0036 -2.0036 0.8888 0.8888 1.1139 1.1139 7.4015 7.4015 8.0989 8.0989 8.2777 8.2777 10.3761 10.3761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476 0.6313 ( 7016 PWs) bands (ev): -41.7823 -41.7823 -41.7658 -41.7658 -15.6126 -15.6126 -13.6718 -13.6718 -3.7157 -3.7157 -3.1102 -3.1102 -2.6044 -2.6044 -2.2411 -2.2411 0.8327 0.8327 1.0568 1.0568 7.9344 7.9344 8.2307 8.2307 8.4836 8.4836 10.3811 10.3811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476 0.8468 ( 7015 PWs) bands (ev): -41.7739 -41.7739 -41.7732 -41.7732 -15.5815 -15.5815 -13.6650 -13.6650 -3.6869 -3.6869 -3.0528 -3.0528 -2.8190 -2.8190 -2.4487 -2.4487 0.8134 0.8134 0.9907 0.9907 7.9857 7.9857 8.1837 8.1837 8.3415 8.3415 10.1300 10.1300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476 1.0624 ( 7016 PWs) bands (ev): -41.7745 -41.7745 -41.7725 -41.7725 -15.5793 -15.5793 -13.6645 -13.6645 -3.6855 -3.6855 -3.0295 -3.0295 -2.8503 -2.8503 -2.4653 -2.4653 0.8129 0.8129 0.9847 0.9847 7.9944 7.9944 8.1683 8.1683 8.3176 8.3176 10.0960 10.0960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476 1.2779 ( 7014 PWs) bands (ev): -41.7806 -41.7806 -41.7673 -41.7673 -15.6068 -15.6068 -13.6705 -13.6705 -3.7093 -3.7093 -3.1155 -3.1155 -2.6351 -2.6351 -2.2767 -2.2767 0.8277 0.8277 1.0463 1.0463 7.9388 7.9388 8.2304 8.2304 8.5099 8.5099 10.3475 10.3475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476-0.4465 ( 7016 PWs) bands (ev): -41.7936 -41.7936 -41.7557 -41.7557 -15.6525 -15.6525 -13.6810 -13.6810 -3.7626 -3.7626 -2.9807 -2.9807 -2.4181 -2.4181 -2.0333 -2.0333 0.8787 0.8787 1.1085 1.1085 7.5643 7.5643 8.0908 8.0908 8.2786 8.2786 10.4764 10.4764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476-0.2309 ( 7028 PWs) bands (ev): -41.8055 -41.8055 -41.7450 -41.7450 -15.6954 -15.6954 -13.6914 -13.6914 -3.8110 -3.8110 -2.6714 -2.6714 -2.2553 -2.2553 -1.8791 -1.8791 0.9605 0.9605 1.1195 1.1195 6.4801 6.4801 8.2129 8.2129 8.2815 8.2815 9.6708 9.6708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476-0.0154 ( 7010 PWs) bands (ev): -41.8107 -41.8107 -41.7403 -41.7403 -15.7144 -15.7144 -13.6962 -13.6962 -3.8311 -3.8311 -2.3724 -2.3724 -2.2950 -2.2950 -1.8387 -1.8387 1.0504 1.0504 1.0684 1.0684 5.9936 5.9936 8.2733 8.2733 8.3094 8.3094 9.2572 9.2572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476 0.2002 ( 7022 PWs) bands (ev): -41.8067 -41.8067 -41.7439 -41.7439 -15.6999 -15.6999 -13.6925 -13.6925 -3.8159 -3.8159 -2.6214 -2.6214 -2.2459 -2.2459 -1.8677 -1.8677 0.9738 0.9738 1.1156 1.1156 6.3626 6.3626 8.2313 8.2313 8.2830 8.2830 9.5724 9.5724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4094 0.5543 ( 7010 PWs) bands (ev): -41.7818 -41.7818 -41.7669 -41.7669 -15.6272 -15.6272 -13.6853 -13.6853 -3.6487 -3.6487 -3.2919 -3.2919 -2.3669 -2.3669 -2.1913 -2.1913 0.8622 0.8622 1.2569 1.2569 7.9435 7.9435 7.9916 7.9916 8.6096 8.6096 9.8358 9.8358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4094 0.7698 ( 7010 PWs) bands (ev): -41.7772 -41.7772 -41.7707 -41.7707 -15.6052 -15.6052 -13.6717 -13.6717 -3.6951 -3.6951 -3.1771 -3.1771 -2.5846 -2.5846 -2.2979 -2.2979 0.8203 0.8203 1.0811 1.0811 7.9528 7.9528 8.1730 8.1730 8.6500 8.6500 10.1943 10.1943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4094 0.9854 ( 7015 PWs) bands (ev): -41.7807 -41.7807 -41.7668 -41.7668 -15.5978 -15.5978 -13.6671 -13.6671 -3.7117 -3.7117 -3.0091 -3.0091 -2.7925 -2.7925 -2.3216 -2.3216 0.8357 0.8357 0.9836 0.9836 7.9311 7.9311 8.3126 8.3126 8.3462 8.3462 10.3264 10.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4094 1.2009 ( 7016 PWs) bands (ev): -41.7760 -41.7760 -41.7719 -41.7719 -15.6075 -15.6075 -13.6732 -13.6732 -3.6898 -3.6898 -3.2043 -3.2043 -2.5457 -2.5457 -2.2884 -2.2884 0.8209 0.8209 1.1059 1.1059 7.9568 7.9568 8.1437 8.1437 8.7294 8.7294 10.0790 10.0790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4094 1.4165 ( 7017 PWs) bands (ev): -41.7837 -41.7837 -41.7652 -41.7652 -15.6311 -15.6311 -13.6877 -13.6877 -3.6422 -3.6422 -3.2906 -3.2906 -2.3453 -2.3453 -2.1730 -2.1730 0.8753 0.8753 1.2787 1.2787 7.9210 7.9210 7.9833 7.9833 8.4479 8.4479 9.9486 9.9486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4094-0.3079 ( 7022 PWs) bands (ev): -41.7965 -41.7965 -41.7533 -41.7533 -15.6590 -15.6590 -13.7042 -13.7042 -3.6258 -3.6258 -3.1306 -3.1306 -2.2558 -2.2558 -2.0864 -2.0864 1.0082 1.0082 1.3659 1.3659 7.2077 7.2077 7.8937 7.8937 7.9577 7.9577 10.4722 10.4722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4094-0.0924 ( 7019 PWs) bands (ev): -41.8044 -41.8044 -41.7460 -41.7460 -15.6773 -15.6773 -13.7147 -13.7147 -3.6362 -3.6362 -2.7985 -2.7985 -2.4104 -2.4104 -2.0124 -2.0124 1.1814 1.1814 1.3152 1.3152 6.5503 6.5503 7.8769 7.8769 7.9155 7.9155 10.0820 10.0820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4094 0.1232 ( 7018 PWs) bands (ev): -41.8037 -41.8037 -41.7466 -41.7466 -15.6757 -15.6757 -13.7138 -13.7138 -3.6350 -3.6350 -2.8464 -2.8464 -2.3763 -2.3763 -2.0203 -2.0203 1.1568 1.1568 1.3301 1.3301 6.6033 6.6033 7.8763 7.8763 7.9198 7.9198 10.1216 10.1216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4094 0.3387 ( 7017 PWs) bands (ev): -41.7948 -41.7948 -41.7548 -41.7548 -15.6552 -15.6552 -13.7020 -13.7020 -3.6252 -3.6252 -3.1686 -3.1686 -2.2570 -2.2570 -2.0963 -2.0963 0.9855 0.9855 1.3617 1.3617 7.3476 7.3476 7.9045 7.9045 7.9652 7.9652 10.4943 10.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5609-0.2771 ( 7021 PWs) bands (ev): -41.7818 -41.7818 -41.7669 -41.7669 -15.6337 -15.6337 -13.6732 -13.6732 -3.8118 -3.8118 -3.0888 -3.0888 -2.3111 -2.3111 -2.2257 -2.2257 0.7627 0.7627 1.1742 1.1742 7.9601 7.9601 8.1662 8.1662 8.6871 8.6871 9.9220 9.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5609-0.0616 ( 7019 PWs) bands (ev): -41.7883 -41.7883 -41.7602 -41.7602 -15.6339 -15.6339 -13.6636 -13.6636 -3.8361 -3.8361 -2.8652 -2.8652 -2.5681 -2.5681 -2.1614 -2.1614 0.7082 0.7082 1.0293 1.0293 7.8032 7.8032 8.1751 8.1751 8.6244 8.6244 10.6653 10.6653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5609 0.1540 ( 7030 PWs) bands (ev): -41.7864 -41.7864 -41.7621 -41.7621 -15.6338 -15.6338 -13.6663 -13.6663 -3.8298 -3.8298 -2.9664 -2.9664 -2.4556 -2.4556 -2.1825 -2.1825 0.7232 0.7232 1.0734 1.0734 7.8817 7.8817 8.1797 8.1797 8.5971 8.5971 10.6118 10.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5609 0.3695 ( 7028 PWs) bands (ev): -41.7771 -41.7771 -41.7718 -41.7718 -15.6341 -15.6341 -13.6802 -13.6802 -3.7878 -3.7878 -3.1518 -3.1518 -2.2576 -2.2576 -2.2356 -2.2356 0.8070 0.8070 1.2625 1.2625 7.9301 7.9301 8.0984 8.0984 8.9492 8.9492 9.3854 9.3854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5609 0.5851 ( 7009 PWs) bands (ev): -41.7846 -41.7846 -41.7646 -41.7646 -15.6367 -15.6367 -13.6994 -13.6994 -3.6732 -3.6732 -3.2052 -3.2052 -2.2883 -2.2883 -2.2247 -2.2247 0.9561 0.9561 1.4250 1.4250 7.6976 7.6976 7.8994 7.8994 8.2691 8.2691 9.9143 9.9143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5609-1.1394 ( 7015 PWs) bands (ev): -41.7946 -41.7946 -41.7548 -41.7548 -15.6406 -15.6406 -13.7150 -13.7150 -3.5265 -3.5265 -3.1018 -3.1018 -2.4835 -2.4835 -2.2262 -2.2262 1.1426 1.1426 1.4486 1.4486 7.3807 7.3807 7.6601 7.6601 7.7818 7.7819 10.7867 10.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5609-0.9238 ( 7009 PWs) bands (ev): -41.7971 -41.7971 -41.7524 -41.7524 -15.6418 -15.6418 -13.7190 -13.7190 -3.4931 -3.4931 -2.9729 -2.9729 -2.6457 -2.6457 -2.2108 -2.2108 1.2232 1.2232 1.4171 1.4171 7.2453 7.2453 7.5999 7.5999 7.7289 7.7289 10.8037 10.8037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5609-0.7082 ( 7020 PWs) bands (ev): -41.7910 -41.7910 -41.7583 -41.7583 -15.6390 -15.6390 -13.7094 -13.7094 -3.5811 -3.5811 -3.1724 -3.1724 -2.3640 -2.3640 -2.2412 -2.2412 1.0624 1.0624 1.4566 1.4566 7.5308 7.5308 7.7655 7.7655 7.8882 7.8882 10.4737 10.4737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5609-0.4927 ( 7022 PWs) bands (ev): -41.7791 -41.7791 -41.7700 -41.7700 -15.6353 -15.6353 -13.6911 -13.6911 -3.7334 -3.7334 -3.1972 -3.1972 -2.2808 -2.2808 -2.2021 -2.2021 0.8850 0.8850 1.3689 1.3689 7.8096 7.8096 7.9858 7.9858 8.6904 8.6904 9.4919 9.4919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3992-0.1386 ( 7036 PWs) bands (ev): -41.7956 -41.7956 -41.7539 -41.7539 -15.6736 -15.6736 -13.6558 -13.6558 -3.9671 -3.9671 -2.6636 -2.6636 -2.2671 -2.2671 -2.0496 -2.0496 0.6366 0.6366 0.9514 0.9514 7.3710 7.3710 8.3069 8.3069 8.8080 8.8080 10.2682 10.2682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3992 0.0770 ( 7034 PWs) bands (ev): -41.7969 -41.7969 -41.7527 -41.7527 -15.6762 -15.6762 -13.6542 -13.6542 -3.9714 -3.9714 -2.5862 -2.5862 -2.3342 -2.3342 -2.0171 -2.0171 0.6158 0.6158 0.9279 0.9279 7.2815 7.2815 8.3241 8.3241 8.8680 8.8680 10.1811 10.1811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3992 0.2925 ( 7036 PWs) bands (ev): -41.7896 -41.7896 -41.7597 -41.7597 -15.6620 -15.6620 -13.6635 -13.6635 -3.9452 -3.9452 -2.8335 -2.8335 -2.1900 -2.1900 -2.1431 -2.1431 0.7120 0.7120 1.0656 1.0656 7.7693 7.7693 8.2492 8.2492 8.5526 8.5526 10.3360 10.3360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3992 0.5081 ( 7029 PWs) bands (ev): -41.7773 -41.7773 -41.7717 -41.7717 -15.6393 -15.6393 -13.6802 -13.6802 -3.8700 -3.8700 -2.9535 -2.9535 -2.3918 -2.3918 -2.1792 -2.1792 0.8314 0.8314 1.2755 1.2755 7.8802 7.8802 8.1047 8.1047 8.9154 8.9154 9.3391 9.3391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3992 0.7236 ( 7010 PWs) bands (ev): -41.7831 -41.7831 -41.7656 -41.7656 -15.6196 -15.6196 -13.6971 -13.6971 -3.7061 -3.7061 -2.9732 -2.9732 -2.5528 -2.5528 -2.3808 -2.3808 0.9580 0.9580 1.4100 1.4100 7.5713 7.5713 7.8790 7.8790 8.5093 8.5093 10.0762 10.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3992-1.0008 ( 7003 PWs) bands (ev): -41.7885 -41.7885 -41.7600 -41.7600 -15.6108 -15.6108 -13.7055 -13.7055 -3.5520 -3.5520 -2.8868 -2.8868 -2.8117 -2.8117 -2.4541 -2.4541 1.0345 1.0345 1.4470 1.4470 7.4308 7.4308 7.7835 7.7835 8.1268 8.1268 10.9220 10.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3992-0.7852 ( 7008 PWs) bands (ev): -41.7854 -41.7854 -41.7631 -41.7631 -15.6157 -15.6157 -13.7007 -13.7007 -3.6495 -3.6495 -2.9639 -2.9639 -2.6191 -2.6191 -2.4209 -2.4209 0.9892 0.9892 1.4285 1.4285 7.5078 7.5078 7.8393 7.8393 8.3435 8.3435 10.3942 10.3942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3992-0.5697 ( 7029 PWs) bands (ev): -41.7753 -41.7753 -41.7736 -41.7736 -15.6329 -15.6329 -13.6854 -13.6854 -3.8326 -3.8326 -2.9666 -2.9666 -2.4388 -2.4388 -2.2295 -2.2295 0.8679 0.8679 1.3252 1.3252 7.7913 7.7913 8.0220 8.0220 9.0664 9.0664 9.2448 9.2448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3992-0.3541 ( 7039 PWs) bands (ev): -41.7864 -41.7864 -41.7629 -41.7629 -15.6558 -15.6558 -13.6677 -13.6677 -3.9307 -3.9307 -2.8820 -2.8820 -2.2493 -2.2493 -2.1304 -2.1304 0.7449 0.7449 1.1261 1.1261 7.9227 7.9227 8.2693 8.2693 8.4444 8.4444 10.0434 10.0434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2375-0.0000 ( 7030 PWs) bands (ev): -41.8053 -41.8053 -41.7451 -41.7451 -15.7158 -15.7158 -13.6467 -13.6467 -4.0535 -4.0535 -2.2693 -2.2693 -2.2143 -2.2143 -1.7986 -1.7986 0.5745 0.5745 0.7612 0.7612 6.5559 6.5559 8.7086 8.7086 9.0311 9.0311 9.3495 9.3495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2375 0.2156 ( 7020 PWs) bands (ev): -41.8008 -41.8008 -41.7493 -41.7493 -15.7003 -15.7003 -13.6504 -13.6504 -4.0326 -4.0326 -2.5230 -2.5230 -2.0810 -2.0810 -1.9479 -1.9479 0.6385 0.6385 0.8308 0.8308 6.9094 6.9094 8.6552 8.6552 8.8022 8.8022 9.7243 9.7243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2375 0.4311 ( 7040 PWs) bands (ev): -41.7894 -41.7894 -41.7599 -41.7599 -15.6619 -15.6619 -13.6604 -13.6604 -3.9692 -3.9692 -2.7502 -2.7502 -2.2494 -2.2494 -2.1539 -2.1539 0.6925 0.6925 1.0469 1.0469 7.7686 7.7686 8.2356 8.2356 8.6466 8.6466 10.3584 10.3584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2375 0.6467 ( 7038 PWs) bands (ev): -41.7765 -41.7765 -41.7718 -41.7718 -15.6193 -15.6193 -13.6732 -13.6732 -3.8457 -3.8457 -2.8602 -2.8602 -2.5094 -2.5094 -2.4101 -2.4101 0.7319 0.7319 1.2532 1.2532 7.7155 7.7155 8.1269 8.1269 8.9923 8.9923 9.9501 9.9501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2375 0.8622 ( 7007 PWs) bands (ev): -41.7796 -41.7796 -41.7680 -41.7680 -15.5923 -15.5923 -13.6824 -13.6824 -3.6805 -3.6805 -2.9278 -2.9278 -2.6530 -2.6530 -2.6471 -2.6471 0.7607 0.7607 1.3697 1.3697 7.4473 7.4473 7.9623 7.9623 8.7262 8.7262 10.8138 10.8138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1515 0.2771 ( 7030 PWs) bands (ev): -41.7981 -41.7981 -41.7519 -41.7519 -15.6823 -15.6823 -13.6691 -13.6691 -3.9095 -3.9095 -2.8133 -2.8133 -2.1382 -2.1382 -1.9541 -1.9541 0.7491 0.7491 1.0310 1.0310 7.1375 7.1375 8.3815 8.3815 8.4683 8.4683 10.0524 10.0524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1515 0.4927 ( 7039 PWs) bands (ev): -41.7856 -41.7856 -41.7634 -41.7634 -15.6449 -15.6449 -13.6720 -13.6720 -3.8399 -3.8399 -3.0507 -3.0507 -2.2508 -2.2508 -2.1620 -2.1620 0.7546 0.7546 1.1520 1.1520 8.0345 8.0345 8.0899 8.0899 8.4960 8.4960 10.1264 10.1264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1515 0.7082 ( 7013 PWs) bands (ev): -41.7747 -41.7747 -41.7733 -41.7733 -15.6096 -15.6096 -13.6760 -13.6760 -3.7295 -3.7295 -3.1205 -3.1205 -2.5176 -2.5176 -2.3465 -2.3465 0.7904 0.7904 1.2041 1.2041 7.7871 7.7871 8.1378 8.1378 8.8529 8.8529 10.0205 10.0205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1515 0.9238 ( 7007 PWs) bands (ev): -41.7805 -41.7805 -41.7670 -41.7670 -15.5920 -15.5920 -13.6785 -13.6785 -3.6448 -3.6448 -2.9887 -2.9887 -2.8585 -2.8585 -2.4109 -2.4109 0.8213 0.8213 1.2090 1.2090 7.6988 7.6988 8.0341 8.0341 8.5240 8.5240 10.5044 10.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1515 1.1394 ( 7002 PWs) bands (ev): -41.7781 -41.7781 -41.7697 -41.7697 -15.5992 -15.5992 -13.6774 -13.6774 -3.6824 -3.6824 -3.0906 -3.0906 -2.6670 -2.6670 -2.3863 -2.3863 0.8072 0.8072 1.2089 1.2089 7.7292 7.7292 8.0884 8.0885 8.6728 8.6728 10.3640 10.3641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1515-0.5851 ( 7021 PWs) bands (ev): -41.7800 -41.7800 -41.7686 -41.7686 -15.6284 -15.6284 -13.6737 -13.6737 -3.7965 -3.7965 -3.1026 -3.1026 -2.3456 -2.3456 -2.2557 -2.2557 0.7676 0.7676 1.1830 1.1830 7.9188 7.9188 8.1745 8.1745 8.7931 8.7931 9.8498 9.8498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1515-0.3695 ( 7035 PWs) bands (ev): -41.7931 -41.7931 -41.7565 -41.7565 -15.6673 -15.6673 -13.6701 -13.6701 -3.8847 -3.8847 -2.9333 -2.9333 -2.1607 -2.1607 -2.0402 -2.0402 0.7466 0.7466 1.0895 1.0895 7.5441 7.5441 8.2564 8.2564 8.4242 8.4242 10.4100 10.4100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1515-0.1540 ( 7022 PWs) bands (ev): -41.8029 -41.8029 -41.7473 -41.7473 -15.6975 -15.6975 -13.6682 -13.6682 -3.9319 -3.9319 -2.6264 -2.6264 -2.1865 -2.1865 -1.8553 -1.8553 0.7648 0.7648 0.9509 0.9509 6.7389 6.7389 8.4419 8.4419 8.5970 8.5970 9.6730 9.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1515 0.0616 ( 7020 PWs) bands (ev): -41.8049 -41.8049 -41.7455 -41.7455 -15.7036 -15.7036 -13.6679 -13.6679 -3.9405 -3.9405 -2.4903 -2.4903 -2.2678 -2.2678 -1.8112 -1.8112 0.7820 0.7820 0.9050 0.9050 6.5816 6.5816 8.4564 8.4564 8.6637 8.6637 9.5206 9.5206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0102 0.4157 ( 7014 PWs) bands (ev): -41.7955 -41.7955 -41.7539 -41.7539 -15.6593 -15.6593 -13.6826 -13.6826 -3.7706 -3.7706 -2.9445 -2.9445 -2.3884 -2.3884 -2.0036 -2.0036 0.8888 0.8888 1.1139 1.1139 7.4015 7.4015 8.0989 8.0989 8.2777 8.2777 10.3761 10.3761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0102 0.6313 ( 7016 PWs) bands (ev): -41.7823 -41.7823 -41.7658 -41.7658 -15.6126 -15.6126 -13.6718 -13.6718 -3.7157 -3.7157 -3.1102 -3.1102 -2.6044 -2.6044 -2.2411 -2.2411 0.8327 0.8327 1.0568 1.0568 7.9344 7.9344 8.2307 8.2307 8.4836 8.4836 10.3811 10.3811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0102 0.8468 ( 7015 PWs) bands (ev): -41.7739 -41.7739 -41.7732 -41.7732 -15.5815 -15.5815 -13.6650 -13.6650 -3.6869 -3.6869 -3.0528 -3.0528 -2.8190 -2.8190 -2.4487 -2.4487 0.8134 0.8134 0.9907 0.9907 7.9857 7.9857 8.1837 8.1837 8.3415 8.3415 10.1300 10.1300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0102 1.0624 ( 7016 PWs) bands (ev): -41.7745 -41.7745 -41.7725 -41.7725 -15.5793 -15.5793 -13.6645 -13.6645 -3.6855 -3.6855 -3.0295 -3.0295 -2.8503 -2.8503 -2.4653 -2.4653 0.8129 0.8129 0.9847 0.9847 7.9944 7.9944 8.1683 8.1683 8.3176 8.3176 10.0959 10.0960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0102 1.2779 ( 7014 PWs) bands (ev): -41.7806 -41.7806 -41.7673 -41.7673 -15.6068 -15.6068 -13.6705 -13.6705 -3.7093 -3.7093 -3.1155 -3.1155 -2.6351 -2.6351 -2.2767 -2.2767 0.8277 0.8277 1.0463 1.0463 7.9388 7.9388 8.2304 8.2304 8.5099 8.5099 10.3475 10.3475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0102-0.4465 ( 7016 PWs) bands (ev): -41.7936 -41.7936 -41.7557 -41.7557 -15.6525 -15.6525 -13.6810 -13.6810 -3.7626 -3.7626 -2.9807 -2.9807 -2.4181 -2.4181 -2.0333 -2.0333 0.8787 0.8787 1.1085 1.1085 7.5643 7.5643 8.0908 8.0908 8.2786 8.2786 10.4764 10.4764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0102-0.2309 ( 7028 PWs) bands (ev): -41.8055 -41.8055 -41.7450 -41.7450 -15.6954 -15.6954 -13.6914 -13.6914 -3.8110 -3.8110 -2.6714 -2.6714 -2.2553 -2.2553 -1.8791 -1.8791 0.9605 0.9605 1.1195 1.1195 6.4801 6.4801 8.2129 8.2129 8.2815 8.2815 9.6708 9.6708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0102-0.0154 ( 7010 PWs) bands (ev): -41.8107 -41.8107 -41.7403 -41.7403 -15.7144 -15.7144 -13.6962 -13.6962 -3.8311 -3.8311 -2.3724 -2.3724 -2.2950 -2.2950 -1.8387 -1.8387 1.0504 1.0504 1.0684 1.0684 5.9936 5.9936 8.2733 8.2733 8.3094 8.3094 9.2572 9.2572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0102 0.2002 ( 7022 PWs) bands (ev): -41.8067 -41.8067 -41.7439 -41.7439 -15.6999 -15.6999 -13.6925 -13.6925 -3.8159 -3.8159 -2.6214 -2.6214 -2.2459 -2.2459 -1.8677 -1.8677 0.9738 0.9738 1.1156 1.1156 6.3626 6.3626 8.2313 8.2313 8.2830 8.2830 9.5724 9.5724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1719 0.5543 ( 7007 PWs) bands (ev): -41.7886 -41.7886 -41.7599 -41.7599 -15.6211 -15.6211 -13.6866 -13.6866 -3.6395 -3.6395 -3.0090 -3.0090 -2.7368 -2.7368 -2.1899 -2.1899 1.0060 1.0060 1.1059 1.1059 7.8838 7.8838 7.9653 7.9653 8.1422 8.1422 10.6069 10.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1719 0.7698 ( 7010 PWs) bands (ev): -41.7773 -41.7773 -41.7698 -41.7698 -15.5831 -15.5831 -13.6673 -13.6673 -3.6755 -3.6755 -2.9869 -2.9869 -2.9038 -2.9038 -2.4261 -2.4261 0.8429 0.8429 0.9962 0.9962 8.0017 8.0017 8.1223 8.1223 8.3344 8.3344 10.1692 10.1692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1719 0.9854 ( 7016 PWs) bands (ev): -41.7734 -41.7734 -41.7733 -41.7733 -15.5700 -15.5700 -13.6606 -13.6606 -3.6920 -3.6920 -2.9615 -2.9615 -2.9108 -2.9108 -2.5587 -2.5587 0.7835 0.7835 0.9582 0.9582 8.0139 8.0139 8.0811 8.0811 8.3169 8.3169 9.9126 9.9126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1719 1.2009 ( 7010 PWs) bands (ev): -41.7786 -41.7786 -41.7687 -41.7687 -15.5873 -15.5873 -13.6694 -13.6694 -3.6704 -3.6704 -3.0001 -3.0001 -2.8855 -2.8855 -2.3929 -2.3929 0.8615 0.8615 1.0084 1.0084 7.9976 7.9976 8.0967 8.0967 8.3659 8.3659 10.2342 10.2342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1719 1.4165 ( 7005 PWs) bands (ev): -41.7905 -41.7905 -41.7582 -41.7582 -15.6278 -15.6278 -13.6900 -13.6900 -3.6362 -3.6362 -2.9945 -2.9945 -2.7077 -2.7077 -2.1588 -2.1588 1.0331 1.0331 1.1248 1.1248 7.8079 7.8079 7.9587 7.9587 8.0473 8.0473 10.6353 10.6353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1719-0.3079 ( 7020 PWs) bands (ev): -41.8036 -41.8036 -41.7466 -41.7466 -15.6736 -15.6736 -13.7130 -13.7130 -3.6358 -3.6358 -2.7592 -2.7592 -2.5050 -2.5050 -2.0091 -2.0091 1.2153 1.2153 1.2555 1.2555 6.6412 6.6412 7.8813 7.8813 7.9147 7.9147 10.1351 10.1351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1719-0.0924 ( 7010 PWs) bands (ev): -41.8117 -41.8117 -41.7394 -41.7394 -15.7028 -15.7028 -13.7276 -13.7276 -3.6490 -3.6490 -2.4257 -2.4257 -2.3749 -2.3749 -2.0417 -2.0417 1.3292 1.3292 1.3408 1.3408 5.8267 5.8267 7.8797 7.8797 7.8896 7.8896 9.5551 9.5551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1719 0.1232 ( 7006 PWs) bands (ev): -41.8110 -41.8110 -41.7400 -41.7400 -15.7003 -15.7003 -13.7264 -13.7264 -3.6477 -3.6477 -2.4666 -2.4666 -2.3859 -2.3859 -2.0272 -2.0272 1.3201 1.3201 1.3331 1.3331 5.8939 5.8939 7.8790 7.8790 7.8911 7.8911 9.6062 9.6062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1719 0.3387 ( 7013 PWs) bands (ev): -41.8019 -41.8019 -41.7481 -41.7481 -15.6676 -15.6676 -13.7100 -13.7100 -3.6340 -3.6340 -2.8047 -2.8047 -2.5317 -2.5317 -2.0207 -2.0207 1.1917 1.1917 1.2384 1.2384 6.8107 6.8107 7.8864 7.8864 7.9204 7.9204 10.2413 10.2413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3336 0.6928 ( 7006 PWs) bands (ev): -41.7790 -41.7790 -41.7687 -41.7687 -15.5967 -15.5967 -13.6778 -13.6778 -3.6695 -3.6695 -3.0716 -3.0716 -2.7171 -2.7171 -2.3952 -2.3952 0.8120 0.8120 1.2092 1.2092 7.7172 7.7172 8.0718 8.0718 8.6208 8.6208 10.4370 10.4370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3336 0.9084 ( 7017 PWs) bands (ev): -41.7750 -41.7750 -41.7720 -41.7720 -15.5790 -15.5790 -13.6617 -13.6617 -3.7141 -3.7141 -3.0045 -3.0045 -2.8198 -2.8198 -2.4900 -2.4900 0.6489 0.6489 1.1132 1.1132 7.7314 7.7314 8.1173 8.1173 8.5913 8.5913 10.2672 10.2672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3336 1.1240 ( 7012 PWs) bands (ev): -41.7740 -41.7740 -41.7732 -41.7732 -15.5840 -15.5840 -13.6663 -13.6663 -3.7030 -3.7030 -3.0330 -3.0330 -2.7819 -2.7819 -2.4634 -2.4634 0.6967 0.6967 1.1403 1.1403 7.7319 7.7319 8.1426 8.1426 8.5837 8.5837 10.3686 10.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3336 1.3395 ( 7003 PWs) bands (ev): -41.7840 -41.7840 -41.7642 -41.7642 -15.6099 -15.6099 -13.6895 -13.6895 -3.6275 -3.6275 -3.0906 -3.0906 -2.6614 -2.6614 -2.3306 -2.3306 0.9234 0.9234 1.2803 1.2803 7.6915 7.6915 7.9472 7.9472 8.4488 8.4488 10.4349 10.4349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3336 1.5551 ( 7020 PWs) bands (ev): -41.7974 -41.7974 -41.7523 -41.7523 -15.6462 -15.6462 -13.7208 -13.7208 -3.4965 -3.4965 -3.0528 -3.0528 -2.5045 -2.5045 -2.2105 -2.2105 1.2073 1.2073 1.4666 1.4666 7.1589 7.1589 7.6192 7.6192 7.7223 7.7223 10.7898 10.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3336-0.1694 ( 7007 PWs) bands (ev): -41.8078 -41.8078 -41.7429 -41.7429 -15.6761 -15.6761 -13.7456 -13.7456 -3.4338 -3.4338 -2.8041 -2.8041 -2.4004 -2.4004 -2.2123 -2.2123 1.4517 1.4517 1.5844 1.5844 6.1460 6.1460 7.5295 7.5295 7.5661 7.5661 10.2909 10.2909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3336 0.0462 ( 7017 PWs) bands (ev): -41.8104 -41.8104 -41.7405 -41.7405 -15.6838 -15.6838 -13.7519 -13.7519 -3.4282 -3.4282 -2.6331 -2.6331 -2.4526 -2.4526 -2.2230 -2.2230 1.5416 1.5416 1.5869 1.5869 5.8938 5.8938 7.5134 7.5134 7.5295 7.5295 10.1227 10.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3336 0.2617 ( 7016 PWs) bands (ev): -41.8040 -41.8040 -41.7463 -41.7463 -15.6653 -15.6653 -13.7367 -13.7367 -3.4485 -3.4485 -2.9340 -2.9340 -2.4250 -2.4250 -2.1979 -2.1979 1.3568 1.3568 1.5495 1.5495 6.5070 6.5070 7.5607 7.5607 7.6148 7.6148 10.5083 10.5083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3336 0.4773 ( 7011 PWs) bands (ev): -41.7916 -41.7916 -41.7574 -41.7574 -15.6304 -15.6304 -13.7073 -13.7073 -3.5526 -3.5526 -3.0898 -3.0898 -2.5744 -2.5744 -2.2505 -2.2505 1.0858 1.0858 1.3880 1.3880 7.6082 7.6082 7.7138 7.7138 7.8961 7.8961 10.7584 10.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6367-0.1386 ( 7023 PWs) bands (ev): -41.7790 -41.7790 -41.7687 -41.7687 -15.6051 -15.6051 -13.6625 -13.6625 -3.8117 -3.8117 -2.9242 -2.9242 -2.6119 -2.6119 -2.4141 -2.4141 0.6068 0.6068 1.1718 1.1718 7.6719 7.6719 8.2039 8.2039 8.8209 8.8209 10.7854 10.7854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6367 0.0770 ( 7023 PWs) bands (ev): -41.7802 -41.7802 -41.7674 -41.7674 -15.6036 -15.6036 -13.6592 -13.6592 -3.8150 -3.8150 -2.8962 -2.8962 -2.6646 -2.6646 -2.3976 -2.3976 0.5683 0.5683 1.1502 1.1502 7.6584 7.6584 8.2005 8.2005 8.8155 8.8155 10.7866 10.7866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6367 0.2925 ( 7022 PWs) bands (ev): -41.7748 -41.7748 -41.7734 -41.7734 -15.6126 -15.6126 -13.6776 -13.6776 -3.7866 -3.7866 -2.9679 -2.9679 -2.5056 -2.5056 -2.4329 -2.4329 0.7722 0.7722 1.2760 1.2760 7.6742 7.6742 8.1021 8.1021 8.9457 8.9457 9.9735 9.9735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6367 0.5081 ( 7017 PWs) bands (ev): -41.7874 -41.7874 -41.7617 -41.7617 -15.6299 -15.6299 -13.7094 -13.7094 -3.6668 -3.6668 -2.9792 -2.9792 -2.5216 -2.5216 -2.3179 -2.3179 1.0723 1.0723 1.4952 1.4952 7.5055 7.5055 7.7424 7.7424 8.0927 8.0927 10.2704 10.2704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6367 0.7236 ( 7015 PWs) bands (ev): -41.7994 -41.7994 -41.7506 -41.7506 -15.6484 -15.6484 -13.7400 -13.7400 -3.4257 -3.4257 -2.9891 -2.9891 -2.4516 -2.4516 -2.3613 -2.3613 1.3633 1.3633 1.6637 1.6637 6.8372 6.8372 7.4403 7.4403 7.4975 7.4975 11.0419 11.0419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6367-1.0008 ( 6999 PWs) bands (ev): -41.8051 -41.8051 -41.7453 -41.7453 -15.6579 -15.6579 -13.7547 -13.7547 -3.2582 -3.2582 -2.8962 -2.8962 -2.5925 -2.5925 -2.3423 -2.3423 1.5532 1.5532 1.6859 1.6859 6.3939 6.3939 7.2962 7.2962 7.3948 7.3948 10.8897 10.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6367-0.7852 ( 7011 PWs) bands (ev): -41.8019 -41.8019 -41.7483 -41.7483 -15.6525 -15.6525 -13.7463 -13.7463 -3.3550 -3.3550 -2.9757 -2.9757 -2.4695 -2.4695 -2.3689 -2.3689 1.4348 1.4348 1.6840 1.6840 6.6458 6.6458 7.3749 7.3749 7.4525 7.4525 11.0318 11.0318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6367-0.5697 ( 7019 PWs) bands (ev): -41.7912 -41.7912 -41.7582 -41.7582 -15.6355 -15.6355 -13.7190 -13.7190 -3.6076 -3.6076 -2.9845 -2.9845 -2.5046 -2.5046 -2.3133 -2.3133 1.1591 1.1591 1.5555 1.5555 7.3786 7.3786 7.6493 7.6493 7.8035 7.8035 10.5368 10.5368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6367-0.3541 ( 7018 PWs) bands (ev): -41.7781 -41.7781 -41.7703 -41.7703 -15.6169 -15.6169 -13.6859 -13.6859 -3.7652 -3.7652 -2.9728 -2.9728 -2.5162 -2.5162 -2.3921 -2.3921 0.8546 0.8546 1.3341 1.3341 7.6502 7.6502 8.0089 8.0089 8.8776 8.8776 9.8103 9.8103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4750 0.0000 ( 7024 PWs) bands (ev): -41.7887 -41.7887 -41.7598 -41.7598 -15.6396 -15.6396 -13.6527 -13.6527 -3.9248 -3.9248 -2.6608 -2.6608 -2.5367 -2.5367 -2.2479 -2.2479 0.5312 0.5312 1.0456 1.0456 7.7088 7.7088 8.1362 8.1362 8.9342 8.9342 10.8316 10.8316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4750 0.2156 ( 7029 PWs) bands (ev): -41.7844 -41.7844 -41.7642 -41.7642 -15.6377 -15.6377 -13.6620 -13.6620 -3.9156 -3.9156 -2.8014 -2.8014 -2.3534 -2.3534 -2.3411 -2.3411 0.6517 0.6517 1.1233 1.1233 7.8987 7.8987 8.0924 8.0924 8.8360 8.8360 10.3889 10.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4750 0.4311 ( 7034 PWs) bands (ev): -41.7754 -41.7754 -41.7736 -41.7736 -15.6342 -15.6342 -13.6861 -13.6861 -3.8612 -3.8612 -2.8209 -2.8209 -2.5663 -2.5663 -2.2131 -2.2131 0.8866 0.8866 1.3347 1.3347 7.7621 7.7621 8.0129 8.0129 9.0383 9.0383 9.2458 9.2458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4750 0.6467 ( 7022 PWs) bands (ev): -41.7880 -41.7880 -41.7613 -41.7613 -15.6325 -15.6325 -13.7144 -13.7144 -3.6926 -3.6926 -2.7494 -2.7494 -2.7270 -2.7270 -2.2897 -2.2897 1.1233 1.1233 1.5433 1.5433 7.4281 7.4281 7.6961 7.6961 8.0059 8.0059 10.2675 10.2675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4750 0.8622 ( 7014 PWs) bands (ev): -41.7962 -41.7962 -41.7533 -41.7533 -15.6327 -15.6327 -13.7333 -13.7333 -3.4396 -3.4396 -2.8456 -2.8456 -2.7015 -2.7015 -2.4494 -2.4494 1.3100 1.3100 1.6251 1.6251 7.2121 7.2121 7.3551 7.3551 7.5677 7.5677 11.4165 11.4165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3133 0.1386 ( 7036 PWs) bands (ev): -41.7956 -41.7956 -41.7539 -41.7539 -15.6736 -15.6736 -13.6558 -13.6558 -3.9671 -3.9671 -2.6636 -2.6636 -2.2671 -2.2671 -2.0496 -2.0496 0.6366 0.6366 0.9514 0.9514 7.3710 7.3710 8.3069 8.3069 8.8080 8.8080 10.2682 10.2682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3133 0.3541 ( 7039 PWs) bands (ev): -41.7864 -41.7864 -41.7629 -41.7629 -15.6558 -15.6558 -13.6677 -13.6677 -3.9307 -3.9307 -2.8820 -2.8820 -2.2493 -2.2493 -2.1304 -2.1304 0.7449 0.7449 1.1261 1.1261 7.9227 7.9227 8.2693 8.2693 8.4444 8.4444 10.0434 10.0434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3133 0.5697 ( 7029 PWs) bands (ev): -41.7753 -41.7753 -41.7736 -41.7736 -15.6329 -15.6329 -13.6854 -13.6854 -3.8326 -3.8326 -2.9666 -2.9666 -2.4388 -2.4388 -2.2295 -2.2295 0.8679 0.8679 1.3252 1.3252 7.7913 7.7913 8.0220 8.0220 9.0664 9.0664 9.2448 9.2448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3133 0.7852 ( 7008 PWs) bands (ev): -41.7854 -41.7854 -41.7631 -41.7631 -15.6157 -15.6157 -13.7007 -13.7007 -3.6495 -3.6495 -2.9639 -2.9639 -2.6191 -2.6191 -2.4209 -2.4209 0.9892 0.9892 1.4285 1.4285 7.5078 7.5078 7.8393 7.8393 8.3435 8.3435 10.3942 10.3942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3133 1.0008 ( 7003 PWs) bands (ev): -41.7885 -41.7885 -41.7600 -41.7600 -15.6108 -15.6108 -13.7055 -13.7055 -3.5520 -3.5520 -2.8868 -2.8868 -2.8117 -2.8117 -2.4541 -2.4541 1.0345 1.0345 1.4470 1.4470 7.4308 7.4308 7.7835 7.7835 8.1268 8.1268 10.9220 10.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3133-0.7236 ( 7010 PWs) bands (ev): -41.7831 -41.7831 -41.7656 -41.7656 -15.6196 -15.6196 -13.6971 -13.6971 -3.7061 -3.7061 -2.9732 -2.9732 -2.5528 -2.5528 -2.3808 -2.3808 0.9580 0.9580 1.4100 1.4100 7.5713 7.5713 7.8790 7.8790 8.5093 8.5093 10.0762 10.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3133-0.5081 ( 7029 PWs) bands (ev): -41.7773 -41.7773 -41.7717 -41.7717 -15.6393 -15.6393 -13.6802 -13.6802 -3.8700 -3.8700 -2.9535 -2.9535 -2.3918 -2.3918 -2.1792 -2.1792 0.8314 0.8314 1.2755 1.2755 7.8802 7.8802 8.1047 8.1047 8.9154 8.9154 9.3391 9.3391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3133-0.2925 ( 7036 PWs) bands (ev): -41.7896 -41.7896 -41.7597 -41.7597 -15.6620 -15.6620 -13.6635 -13.6635 -3.9452 -3.9452 -2.8335 -2.8335 -2.1900 -2.1900 -2.1431 -2.1431 0.7120 0.7120 1.0656 1.0656 7.7693 7.7693 8.2492 8.2492 8.5526 8.5526 10.3360 10.3360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3133-0.0770 ( 7034 PWs) bands (ev): -41.7969 -41.7969 -41.7527 -41.7527 -15.6762 -15.6762 -13.6542 -13.6542 -3.9714 -3.9714 -2.5862 -2.5862 -2.3342 -2.3342 -2.0171 -2.0171 0.6158 0.6158 0.9279 0.9279 7.2815 7.2815 8.3241 8.3241 8.8680 8.8680 10.1811 10.1811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2273 0.4157 ( 7034 PWs) bands (ev): -41.7828 -41.7828 -41.7663 -41.7663 -15.6435 -15.6435 -13.6833 -13.6833 -3.7185 -3.7185 -3.2864 -3.2864 -2.1713 -2.1713 -2.1217 -2.1217 0.8000 0.8000 1.2852 1.2852 8.0230 8.0230 8.1266 8.1266 8.3498 8.3498 9.7785 9.7785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2273 0.6313 ( 7013 PWs) bands (ev): -41.7787 -41.7787 -41.7701 -41.7701 -15.6301 -15.6301 -13.6848 -13.6848 -3.6594 -3.6594 -3.3279 -3.3279 -2.2893 -2.2893 -2.1856 -2.1856 0.8361 0.8361 1.2820 1.2820 7.9509 7.9509 8.0221 8.0221 8.8193 8.8193 9.5099 9.5099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2273 0.8468 ( 7013 PWs) bands (ev): -41.7872 -41.7872 -41.7613 -41.7613 -15.6223 -15.6223 -13.6863 -13.6863 -3.6398 -3.6398 -3.1231 -3.1231 -2.6054 -2.6054 -2.1917 -2.1917 0.9501 0.9501 1.1644 1.1644 7.9086 7.9086 7.9613 7.9613 8.2345 8.2345 10.5187 10.5187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2273 1.0624 ( 7004 PWs) bands (ev): -41.7878 -41.7878 -41.7607 -41.7607 -15.6218 -15.6218 -13.6865 -13.6865 -3.6396 -3.6396 -3.0835 -3.0835 -2.6525 -2.6525 -2.1910 -2.1910 0.9691 0.9691 1.1443 1.1443 7.8987 7.8987 7.9627 7.9627 8.1937 8.1937 10.5735 10.5735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2273 1.2779 ( 7016 PWs) bands (ev): -41.7803 -41.7803 -41.7685 -41.7685 -15.6285 -15.6285 -13.6851 -13.6851 -3.6534 -3.6534 -3.3126 -3.3126 -2.3262 -2.3262 -2.1891 -2.1891 0.8484 0.8484 1.2706 1.2706 7.9466 7.9466 8.0065 8.0065 8.7123 8.7123 9.6718 9.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2273-0.4465 ( 7033 PWs) bands (ev): -41.7810 -41.7810 -41.7681 -41.7681 -15.6414 -15.6414 -13.6834 -13.6834 -3.7100 -3.7100 -3.3068 -3.3068 -2.1734 -2.1734 -2.1331 -2.1331 0.7995 0.7995 1.2934 1.2934 8.0093 8.0093 8.1137 8.1137 8.4929 8.4929 9.6444 9.6444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2273-0.2309 ( 7022 PWs) bands (ev): -41.7924 -41.7924 -41.7570 -41.7570 -15.6552 -15.6552 -13.6827 -13.6827 -3.7584 -3.7584 -3.0829 -3.0829 -2.2759 -2.2759 -2.0397 -2.0397 0.8432 0.8432 1.1850 1.1850 7.6248 7.6248 8.0896 8.0896 8.2288 8.2288 10.4708 10.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2273-0.0154 ( 7011 PWs) bands (ev): -41.7973 -41.7973 -41.7521 -41.7521 -15.6618 -15.6618 -13.6826 -13.6826 -3.7776 -3.7776 -2.7964 -2.7964 -2.5227 -2.5227 -1.9805 -1.9805 0.9542 0.9542 1.0322 1.0322 7.2736 7.2736 8.1007 8.1007 8.3119 8.3119 10.2722 10.2722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2273 0.2002 ( 7027 PWs) bands (ev): -41.7936 -41.7936 -41.7558 -41.7558 -15.6567 -15.6567 -13.6827 -13.6827 -3.7631 -3.7631 -3.0381 -3.0381 -2.3104 -2.3104 -2.0265 -2.0265 0.8569 0.8569 1.1620 1.1620 7.5390 7.5390 8.0940 8.0940 8.2460 8.2460 10.4608 10.4609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0656 0.5543 ( 7010 PWs) bands (ev): -41.7818 -41.7818 -41.7669 -41.7669 -15.6272 -15.6272 -13.6853 -13.6853 -3.6487 -3.6487 -3.2919 -3.2919 -2.3669 -2.3669 -2.1913 -2.1913 0.8622 0.8622 1.2569 1.2569 7.9435 7.9435 7.9916 7.9916 8.6096 8.6096 9.8358 9.8358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0656 0.7698 ( 7010 PWs) bands (ev): -41.7772 -41.7772 -41.7707 -41.7707 -15.6052 -15.6052 -13.6717 -13.6717 -3.6951 -3.6951 -3.1771 -3.1771 -2.5846 -2.5846 -2.2979 -2.2979 0.8203 0.8203 1.0811 1.0811 7.9528 7.9528 8.1730 8.1730 8.6500 8.6500 10.1943 10.1943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0656 0.9854 ( 7015 PWs) bands (ev): -41.7807 -41.7807 -41.7668 -41.7668 -15.5978 -15.5978 -13.6671 -13.6671 -3.7117 -3.7117 -3.0091 -3.0091 -2.7925 -2.7925 -2.3216 -2.3216 0.8357 0.8357 0.9836 0.9836 7.9311 7.9311 8.3126 8.3126 8.3462 8.3462 10.3264 10.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0656 1.2009 ( 7016 PWs) bands (ev): -41.7760 -41.7760 -41.7719 -41.7719 -15.6075 -15.6075 -13.6732 -13.6732 -3.6898 -3.6898 -3.2043 -3.2043 -2.5457 -2.5457 -2.2884 -2.2884 0.8209 0.8209 1.1059 1.1059 7.9568 7.9568 8.1437 8.1437 8.7294 8.7294 10.0790 10.0790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0656 1.4165 ( 7017 PWs) bands (ev): -41.7837 -41.7837 -41.7652 -41.7652 -15.6311 -15.6311 -13.6877 -13.6877 -3.6422 -3.6422 -3.2906 -3.2906 -2.3453 -2.3453 -2.1730 -2.1730 0.8753 0.8753 1.2787 1.2787 7.9210 7.9210 7.9833 7.9833 8.4479 8.4479 9.9486 9.9486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0656-0.3079 ( 7022 PWs) bands (ev): -41.7965 -41.7965 -41.7533 -41.7533 -15.6590 -15.6590 -13.7042 -13.7042 -3.6258 -3.6258 -3.1306 -3.1306 -2.2558 -2.2558 -2.0864 -2.0864 1.0082 1.0082 1.3659 1.3659 7.2077 7.2077 7.8937 7.8937 7.9577 7.9577 10.4722 10.4722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0656-0.0924 ( 7019 PWs) bands (ev): -41.8044 -41.8044 -41.7460 -41.7460 -15.6773 -15.6773 -13.7147 -13.7147 -3.6362 -3.6362 -2.7985 -2.7985 -2.4104 -2.4104 -2.0124 -2.0124 1.1814 1.1814 1.3152 1.3152 6.5503 6.5503 7.8769 7.8769 7.9155 7.9155 10.0820 10.0820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0656 0.1232 ( 7018 PWs) bands (ev): -41.8037 -41.8037 -41.7466 -41.7466 -15.6757 -15.6757 -13.7138 -13.7138 -3.6350 -3.6350 -2.8464 -2.8464 -2.3763 -2.3763 -2.0203 -2.0203 1.1568 1.1568 1.3301 1.3301 6.6033 6.6033 7.8763 7.8763 7.9198 7.9198 10.1216 10.1216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0656 0.3387 ( 7017 PWs) bands (ev): -41.7948 -41.7948 -41.7548 -41.7548 -15.6552 -15.6552 -13.7020 -13.7020 -3.6252 -3.6252 -3.1686 -3.1686 -2.2570 -2.2570 -2.0963 -2.0963 0.9855 0.9855 1.3617 1.3617 7.3476 7.3476 7.9045 7.9045 7.9652 7.9652 10.4943 10.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0961 0.6928 ( 7006 PWs) bands (ev): -41.7790 -41.7790 -41.7687 -41.7687 -15.5967 -15.5967 -13.6778 -13.6778 -3.6695 -3.6695 -3.0716 -3.0716 -2.7171 -2.7171 -2.3952 -2.3952 0.8120 0.8120 1.2092 1.2092 7.7172 7.7172 8.0718 8.0718 8.6208 8.6208 10.4370 10.4370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0961 0.9084 ( 7017 PWs) bands (ev): -41.7750 -41.7750 -41.7720 -41.7720 -15.5790 -15.5790 -13.6617 -13.6617 -3.7141 -3.7141 -3.0045 -3.0045 -2.8198 -2.8198 -2.4900 -2.4900 0.6489 0.6489 1.1132 1.1132 7.7314 7.7314 8.1173 8.1173 8.5913 8.5913 10.2672 10.2672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0961 1.1240 ( 7012 PWs) bands (ev): -41.7740 -41.7740 -41.7732 -41.7732 -15.5840 -15.5840 -13.6663 -13.6663 -3.7030 -3.7030 -3.0330 -3.0330 -2.7819 -2.7819 -2.4634 -2.4634 0.6967 0.6967 1.1403 1.1403 7.7319 7.7319 8.1426 8.1426 8.5837 8.5837 10.3686 10.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0961 1.3395 ( 7003 PWs) bands (ev): -41.7840 -41.7840 -41.7642 -41.7642 -15.6099 -15.6099 -13.6895 -13.6895 -3.6275 -3.6275 -3.0906 -3.0906 -2.6614 -2.6614 -2.3306 -2.3306 0.9234 0.9234 1.2803 1.2803 7.6915 7.6915 7.9472 7.9472 8.4488 8.4488 10.4349 10.4350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0961 1.5551 ( 7020 PWs) bands (ev): -41.7974 -41.7974 -41.7523 -41.7523 -15.6462 -15.6462 -13.7208 -13.7208 -3.4965 -3.4965 -3.0528 -3.0528 -2.5045 -2.5045 -2.2105 -2.2105 1.2073 1.2073 1.4666 1.4666 7.1589 7.1589 7.6192 7.6192 7.7223 7.7223 10.7898 10.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0961-0.1694 ( 7007 PWs) bands (ev): -41.8078 -41.8078 -41.7429 -41.7429 -15.6761 -15.6761 -13.7456 -13.7456 -3.4338 -3.4338 -2.8041 -2.8041 -2.4004 -2.4004 -2.2123 -2.2123 1.4517 1.4517 1.5844 1.5844 6.1460 6.1460 7.5295 7.5295 7.5661 7.5661 10.2909 10.2909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0961 0.0462 ( 7017 PWs) bands (ev): -41.8104 -41.8104 -41.7405 -41.7405 -15.6838 -15.6838 -13.7519 -13.7519 -3.4282 -3.4282 -2.6331 -2.6331 -2.4526 -2.4526 -2.2230 -2.2230 1.5416 1.5416 1.5869 1.5869 5.8938 5.8938 7.5134 7.5134 7.5295 7.5295 10.1227 10.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0961 0.2617 ( 7016 PWs) bands (ev): -41.8040 -41.8040 -41.7463 -41.7463 -15.6653 -15.6653 -13.7367 -13.7367 -3.4485 -3.4485 -2.9340 -2.9340 -2.4250 -2.4250 -2.1979 -2.1979 1.3568 1.3568 1.5495 1.5495 6.5070 6.5070 7.5607 7.5607 7.6148 7.6148 10.5083 10.5083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0961 0.4773 ( 7011 PWs) bands (ev): -41.7916 -41.7916 -41.7574 -41.7574 -15.6304 -15.6304 -13.7073 -13.7073 -3.5526 -3.5526 -3.0898 -3.0898 -2.5744 -2.5744 -2.2505 -2.2505 1.0858 1.0858 1.3880 1.3880 7.6082 7.6082 7.7138 7.7138 7.8961 7.8961 10.7584 10.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2578 0.8314 ( 7005 PWs) bands (ev): -41.7753 -41.7753 -41.7716 -41.7716 -15.5750 -15.5750 -13.6662 -13.6662 -3.6857 -3.6857 -3.0092 -3.0092 -2.8184 -2.8184 -2.5546 -2.5546 0.5936 0.5936 1.2632 1.2632 7.5350 7.5350 7.9436 7.9436 8.7420 8.7420 10.5220 10.5220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2578 1.0470 ( 7013 PWs) bands (ev): -41.7739 -41.7739 -41.7728 -41.7728 -15.5715 -15.5715 -13.6623 -13.6623 -3.6937 -3.6937 -3.0267 -3.0267 -2.8228 -2.8228 -2.5537 -2.5537 0.5466 0.5466 1.2450 1.2450 7.5455 7.5455 7.9106 7.9106 8.7690 8.7690 10.4471 10.4471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2578 1.2625 ( 7009 PWs) bands (ev): -41.7815 -41.7815 -41.7661 -41.7661 -15.5914 -15.5914 -13.6846 -13.6846 -3.6343 -3.6343 -2.9269 -2.9269 -2.8300 -2.8300 -2.5232 -2.5232 0.8052 0.8052 1.3487 1.3487 7.4857 7.4857 7.9417 7.9417 8.6020 8.6020 10.7663 10.7663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2578 1.4781 ( 7001 PWs) bands (ev): -41.7944 -41.7944 -41.7547 -41.7547 -15.6270 -15.6270 -13.7229 -13.7229 -3.4565 -3.4565 -2.9031 -2.9031 -2.7510 -2.7510 -2.3985 -2.3985 1.2207 1.2207 1.5298 1.5298 7.3814 7.3814 7.4962 7.4962 7.6752 7.6752 11.1503 11.1503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2578 1.6936 ( 6995 PWs) bands (ev): -41.8066 -41.8066 -41.7439 -41.7439 -15.6624 -15.6624 -13.7593 -13.7593 -3.2322 -3.2322 -2.8687 -2.8687 -2.5782 -2.5782 -2.3442 -2.3442 1.6039 1.6039 1.7063 1.7063 6.2347 6.2347 7.2821 7.2821 7.3601 7.3601 10.8123 10.8123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2578-0.0308 ( 7005 PWs) bands (ev): -41.8124 -41.8124 -41.7387 -41.7387 -15.6799 -15.6799 -13.7766 -13.7766 -3.1776 -3.1776 -2.6067 -2.6067 -2.4944 -2.4944 -2.4782 -2.4782 1.7846 1.7846 1.7966 1.7966 5.6396 5.6396 7.2326 7.2326 7.2395 7.2395 10.4778 10.4778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2578 0.1848 ( 6999 PWs) bands (ev): -41.8091 -41.8091 -41.7416 -41.7416 -15.6699 -15.6699 -13.7668 -13.7668 -3.2008 -3.2008 -2.8049 -2.8049 -2.5419 -2.5419 -2.3637 -2.3637 1.6832 1.6832 1.7433 1.7433 5.9766 5.9766 7.2618 7.2618 7.3056 7.3056 10.6762 10.6762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2578 0.4003 ( 7027 PWs) bands (ev): -41.7983 -41.7983 -41.7513 -41.7513 -15.6380 -15.6380 -13.7343 -13.7343 -3.3862 -3.3862 -2.9156 -2.9156 -2.6974 -2.6974 -2.3678 -2.3678 1.3413 1.3413 1.5848 1.5848 7.1088 7.1088 7.3502 7.3502 7.5609 7.5609 11.1251 11.1251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2578 0.6159 ( 7004 PWs) bands (ev): -41.7849 -41.7849 -41.7632 -41.7632 -15.6006 -15.6006 -13.6946 -13.6946 -3.5970 -3.5970 -2.8817 -2.8817 -2.8486 -2.8486 -2.4920 -2.4920 0.9165 0.9165 1.3956 1.3956 7.4586 7.4586 7.8752 7.8752 8.4187 8.4187 10.8082 10.8082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7124 0.0000 ( 7022 PWs) bands (ev): -41.7753 -41.7753 -41.7716 -41.7716 -15.5788 -15.5788 -13.6594 -13.6594 -3.7415 -3.7415 -2.9848 -2.9848 -2.7785 -2.7785 -2.5160 -2.5160 0.4936 0.4936 1.2489 1.2489 7.4965 7.4965 7.9809 7.9809 8.8627 8.8627 10.6588 10.6588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7124 0.2156 ( 7014 PWs) bands (ev): -41.7762 -41.7762 -41.7712 -41.7712 -15.5885 -15.5885 -13.6731 -13.6731 -3.7203 -3.7203 -2.9477 -2.9477 -2.6796 -2.6796 -2.5938 -2.5938 0.6608 0.6608 1.3173 1.3173 7.4845 7.4845 8.0190 8.0190 8.8113 8.8113 10.9091 10.9092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7124 0.4311 ( 7014 PWs) bands (ev): -41.7877 -41.7877 -41.7609 -41.7609 -15.6144 -15.6144 -13.7081 -13.7081 -3.6057 -3.6057 -2.8053 -2.8053 -2.7530 -2.7530 -2.5055 -2.5055 1.0484 1.0484 1.4970 1.4970 7.3904 7.3904 7.7594 7.7594 8.1583 8.1583 10.6914 10.6914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7124 0.6467 ( 7000 PWs) bands (ev): -41.8009 -41.8009 -41.7491 -41.7491 -15.6459 -15.6459 -13.7481 -13.7481 -3.3405 -3.3405 -2.8891 -2.8891 -2.6110 -2.6110 -2.4150 -2.4150 1.4587 1.4587 1.7078 1.7078 6.7511 6.7511 7.2868 7.2868 7.4218 7.4218 11.3268 11.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7124 0.8622 ( 6996 PWs) bands (ev): -41.8094 -41.8094 -41.7414 -41.7414 -15.6676 -15.6676 -13.7742 -13.7742 -3.0048 -3.0048 -2.9600 -2.9600 -2.4993 -2.4993 -2.4677 -2.4677 1.7421 1.7421 1.8291 1.8291 5.9213 5.9213 7.1750 7.1750 7.2060 7.2060 10.9121 10.9121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5507 0.1386 ( 7023 PWs) bands (ev): -41.7790 -41.7790 -41.7687 -41.7687 -15.6051 -15.6051 -13.6625 -13.6625 -3.8117 -3.8117 -2.9242 -2.9242 -2.6119 -2.6119 -2.4141 -2.4141 0.6068 0.6068 1.1718 1.1718 7.6719 7.6719 8.2039 8.2039 8.8209 8.8209 10.7854 10.7854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5507 0.3541 ( 7018 PWs) bands (ev): -41.7781 -41.7781 -41.7703 -41.7703 -15.6169 -15.6169 -13.6859 -13.6859 -3.7652 -3.7652 -2.9728 -2.9728 -2.5162 -2.5162 -2.3921 -2.3921 0.8546 0.8546 1.3341 1.3341 7.6502 7.6502 8.0089 8.0089 8.8776 8.8776 9.8103 9.8103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5507 0.5697 ( 7019 PWs) bands (ev): -41.7912 -41.7912 -41.7582 -41.7582 -15.6355 -15.6355 -13.7190 -13.7190 -3.6076 -3.6076 -2.9845 -2.9845 -2.5046 -2.5046 -2.3133 -2.3133 1.1591 1.1591 1.5555 1.5555 7.3786 7.3786 7.6493 7.6493 7.8035 7.8035 10.5368 10.5368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5507 0.7852 ( 7011 PWs) bands (ev): -41.8019 -41.8019 -41.7483 -41.7483 -15.6525 -15.6525 -13.7463 -13.7463 -3.3550 -3.3550 -2.9757 -2.9757 -2.4695 -2.4695 -2.3689 -2.3689 1.4348 1.4348 1.6840 1.6840 6.6458 6.6458 7.3749 7.3749 7.4525 7.4525 11.0318 11.0318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5507 1.0008 ( 6999 PWs) bands (ev): -41.8051 -41.8051 -41.7453 -41.7453 -15.6579 -15.6579 -13.7547 -13.7547 -3.2582 -3.2582 -2.8962 -2.8962 -2.5925 -2.5925 -2.3423 -2.3423 1.5532 1.5532 1.6859 1.6859 6.3939 6.3939 7.2962 7.2962 7.3948 7.3948 10.8897 10.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5507-0.7236 ( 7015 PWs) bands (ev): -41.7994 -41.7994 -41.7506 -41.7506 -15.6484 -15.6484 -13.7400 -13.7400 -3.4257 -3.4257 -2.9891 -2.9891 -2.4516 -2.4516 -2.3613 -2.3613 1.3633 1.3633 1.6637 1.6637 6.8372 6.8372 7.4403 7.4403 7.4975 7.4975 11.0419 11.0419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5507-0.5081 ( 7017 PWs) bands (ev): -41.7874 -41.7874 -41.7617 -41.7617 -15.6299 -15.6299 -13.7094 -13.7094 -3.6668 -3.6668 -2.9792 -2.9792 -2.5216 -2.5216 -2.3179 -2.3179 1.0723 1.0723 1.4952 1.4952 7.5055 7.5055 7.7424 7.7424 8.0927 8.0927 10.2704 10.2704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5507-0.2925 ( 7022 PWs) bands (ev): -41.7748 -41.7748 -41.7734 -41.7734 -15.6126 -15.6126 -13.6776 -13.6776 -3.7866 -3.7866 -2.9679 -2.9679 -2.5056 -2.5056 -2.4329 -2.4329 0.7722 0.7722 1.2760 1.2760 7.6742 7.6742 8.1021 8.1021 8.9457 8.9457 9.9735 9.9735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5507-0.0770 ( 7023 PWs) bands (ev): -41.7802 -41.7802 -41.7674 -41.7674 -15.6036 -15.6036 -13.6592 -13.6592 -3.8150 -3.8150 -2.8962 -2.8962 -2.6646 -2.6646 -2.3976 -2.3976 0.5683 0.5683 1.1502 1.1502 7.6584 7.6584 8.2005 8.2005 8.8155 8.8155 10.7866 10.7866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3890 0.2771 ( 7021 PWs) bands (ev): -41.7818 -41.7818 -41.7669 -41.7669 -15.6337 -15.6337 -13.6732 -13.6732 -3.8118 -3.8118 -3.0888 -3.0888 -2.3111 -2.3111 -2.2257 -2.2257 0.7627 0.7627 1.1742 1.1742 7.9601 7.9601 8.1662 8.1662 8.6871 8.6871 9.9220 9.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3890 0.4927 ( 7022 PWs) bands (ev): -41.7791 -41.7791 -41.7700 -41.7700 -15.6353 -15.6353 -13.6911 -13.6911 -3.7334 -3.7334 -3.1972 -3.1972 -2.2808 -2.2808 -2.2021 -2.2021 0.8850 0.8850 1.3689 1.3689 7.8096 7.8096 7.9858 7.9858 8.6904 8.6904 9.4919 9.4919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3890 0.7082 ( 7020 PWs) bands (ev): -41.7910 -41.7910 -41.7583 -41.7583 -15.6390 -15.6390 -13.7094 -13.7094 -3.5811 -3.5811 -3.1724 -3.1724 -2.3640 -2.3640 -2.2412 -2.2412 1.0624 1.0624 1.4566 1.4566 7.5308 7.5308 7.7655 7.7655 7.8882 7.8882 10.4737 10.4737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3890 0.9238 ( 7009 PWs) bands (ev): -41.7971 -41.7971 -41.7524 -41.7524 -15.6418 -15.6418 -13.7190 -13.7190 -3.4931 -3.4931 -2.9729 -2.9729 -2.6457 -2.6457 -2.2108 -2.2108 1.2232 1.2232 1.4171 1.4171 7.2453 7.2453 7.5999 7.5999 7.7289 7.7289 10.8037 10.8037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3890 1.1394 ( 7015 PWs) bands (ev): -41.7946 -41.7946 -41.7548 -41.7548 -15.6406 -15.6406 -13.7150 -13.7150 -3.5265 -3.5265 -3.1018 -3.1018 -2.4835 -2.4835 -2.2262 -2.2262 1.1426 1.1426 1.4486 1.4486 7.3807 7.3807 7.6601 7.6601 7.7818 7.7818 10.7867 10.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3890-0.5851 ( 7009 PWs) bands (ev): -41.7846 -41.7846 -41.7646 -41.7646 -15.6367 -15.6367 -13.6994 -13.6994 -3.6732 -3.6732 -3.2052 -3.2052 -2.2883 -2.2883 -2.2247 -2.2247 0.9561 0.9561 1.4250 1.4250 7.6976 7.6976 7.8994 7.8994 8.2691 8.2691 9.9143 9.9143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3890-0.3695 ( 7028 PWs) bands (ev): -41.7771 -41.7771 -41.7718 -41.7718 -15.6341 -15.6341 -13.6802 -13.6802 -3.7878 -3.7878 -3.1518 -3.1518 -2.2576 -2.2576 -2.2356 -2.2356 0.8070 0.8070 1.2625 1.2625 7.9301 7.9301 8.0984 8.0984 8.9492 8.9492 9.3854 9.3854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3890-0.1540 ( 7030 PWs) bands (ev): -41.7864 -41.7864 -41.7621 -41.7621 -15.6338 -15.6338 -13.6663 -13.6663 -3.8298 -3.8298 -2.9664 -2.9664 -2.4556 -2.4556 -2.1825 -2.1825 0.7232 0.7232 1.0734 1.0734 7.8817 7.8817 8.1797 8.1797 8.5971 8.5971 10.6118 10.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3890 0.0616 ( 7019 PWs) bands (ev): -41.7883 -41.7883 -41.7602 -41.7602 -15.6339 -15.6339 -13.6636 -13.6636 -3.8361 -3.8361 -2.8652 -2.8652 -2.5681 -2.5681 -2.1614 -2.1614 0.7082 0.7082 1.0293 1.0293 7.8032 7.8032 8.1751 8.1751 8.6244 8.6244 10.6653 10.6653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7833 ev ! total energy = -83.31936291 Ry Harris-Foulkes estimate = -83.31936291 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.32423843 Ry hartree contribution = 27.99745375 Ry xc contribution = -23.53838895 Ry ewald contribution = -41.45418929 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Li2CN2.save init_run : 9.78s CPU 9.98s WALL ( 1 calls) electrons : 164.90s CPU 171.19s WALL ( 1 calls) Called by init_run: wfcinit : 9.58s CPU 9.69s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 141.33s CPU 147.24s WALL ( 8 calls) sum_band : 23.37s CPU 23.55s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.09s CPU 0.09s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.43s WALL ( 3553 calls) cegterg : 137.95s CPU 139.27s WALL ( 1672 calls) Called by sum_band: sum_band:bec : 0.55s CPU 0.56s WALL ( 1672 calls) addusdens : 0.07s CPU 0.07s WALL ( 8 calls) Called by *egterg: h_psi : 124.06s CPU 125.14s WALL ( 5875 calls) s_psi : 1.42s CPU 1.37s WALL ( 5875 calls) g_psi : 0.22s CPU 0.19s WALL ( 3994 calls) cdiaghg : 13.56s CPU 13.85s WALL ( 5666 calls) cegterg:over : 2.22s CPU 2.20s WALL ( 3994 calls) cegterg:upda : 2.11s CPU 2.08s WALL ( 3994 calls) cegterg:last : 0.74s CPU 0.82s WALL ( 1672 calls) cdiaghg:chol : 0.92s CPU 0.89s WALL ( 5666 calls) cdiaghg:inve : 0.15s CPU 0.16s WALL ( 5666 calls) cdiaghg:para : 0.98s CPU 1.01s WALL ( 11332 calls) Called by h_psi: h_psi:vloc : 119.92s CPU 120.99s WALL ( 5875 calls) h_psi:vnl : 3.93s CPU 3.93s WALL ( 5875 calls) add_vuspsi : 1.70s CPU 1.55s WALL ( 5875 calls) General routines calbec : 2.73s CPU 2.97s WALL ( 7547 calls) fft : 0.07s CPU 0.07s WALL ( 167 calls) fftw : 134.14s CPU 135.28s WALL ( 627472 calls) Parallel routines fft_scatter : 43.52s CPU 43.64s WALL ( 627639 calls) PWSCF : 3m 2.90s CPU 3m17.09s WALL This run was terminated on: 17: 6:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=