Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:52: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 113 69 22 2963 1406 261 Max 114 70 23 2966 1434 263 Sum 4097 2511 809 106715 51065 9429 bravais-lattice index = 14 lattice parameter (alat) = 12.3913 a.u. unit-cell volume = 833.7391 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 12.391283 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.746389 celldm(5)= -0.746389 celldm(6)= 0.492777 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.492777 0.870156 0.000000 ) a(3) = ( -0.746389 -0.435078 0.503599 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.566309 0.992854 ) b(2) = ( 0.000000 1.149220 0.992854 ) b(3) = ( 0.000000 0.000000 1.985709 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) Mg 10.00 24.30500 Mg( 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= 132 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.2482136), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.4964272), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.7446408), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.9928544), wk = 0.0034722 k( 6) = ( 0.0000000 0.1915366 0.1654757), wk = 0.0069444 k( 7) = ( 0.0000000 0.1915366 0.4136893), wk = 0.0069444 k( 8) = ( 0.0000000 0.1915366 0.6619029), wk = 0.0069444 k( 9) = ( 0.0000000 0.1915366 0.9101165), wk = 0.0069444 k( 10) = ( 0.0000000 0.1915366 -0.8273787), wk = 0.0069444 k( 11) = ( 0.0000000 0.1915366 -0.5791651), wk = 0.0069444 k( 12) = ( 0.0000000 0.1915366 -0.3309515), wk = 0.0069444 k( 13) = ( 0.0000000 0.1915366 -0.0827379), wk = 0.0069444 k( 14) = ( 0.0000000 0.3830732 0.3309515), wk = 0.0069444 k( 15) = ( 0.0000000 0.3830732 0.5791651), wk = 0.0069444 k( 16) = ( 0.0000000 0.3830732 0.8273787), wk = 0.0069444 k( 17) = ( 0.0000000 0.3830732 1.0755922), wk = 0.0069444 k( 18) = ( 0.0000000 0.3830732 -0.6619029), wk = 0.0069444 k( 19) = ( 0.0000000 0.3830732 -0.4136893), wk = 0.0069444 k( 20) = ( 0.0000000 0.3830732 -0.1654757), wk = 0.0069444 k( 21) = ( 0.0000000 0.3830732 0.0827379), wk = 0.0069444 k( 22) = ( 0.0000000 -0.5746099 -0.4964272), wk = 0.0069444 k( 23) = ( 0.0000000 -0.5746099 -0.2482136), wk = 0.0138889 k( 24) = ( 0.0000000 -0.5746099 -0.0000000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.0943849 0.1654757), wk = 0.0069444 k( 26) = ( 0.1666667 -0.0943849 0.4136893), wk = 0.0069444 k( 27) = ( 0.1666667 -0.0943849 0.6619029), wk = 0.0069444 k( 28) = ( 0.1666667 -0.0943849 0.9101165), wk = 0.0069444 k( 29) = ( 0.1666667 -0.0943849 -0.8273787), wk = 0.0069444 k( 30) = ( 0.1666667 -0.0943849 -0.5791651), wk = 0.0069444 k( 31) = ( 0.1666667 -0.0943849 -0.3309515), wk = 0.0069444 k( 32) = ( 0.1666667 -0.0943849 -0.0827379), wk = 0.0069444 k( 33) = ( 0.1666667 0.0971518 0.3309515), wk = 0.0069444 k( 34) = ( 0.1666667 0.0971518 0.5791651), wk = 0.0069444 k( 35) = ( 0.1666667 0.0971518 0.8273787), wk = 0.0069444 k( 36) = ( 0.1666667 0.0971518 1.0755922), wk = 0.0069444 k( 37) = ( 0.1666667 0.0971518 -0.6619029), wk = 0.0069444 k( 38) = ( 0.1666667 0.0971518 -0.4136893), wk = 0.0069444 k( 39) = ( 0.1666667 0.0971518 -0.1654757), wk = 0.0069444 k( 40) = ( 0.1666667 0.0971518 0.0827379), wk = 0.0069444 k( 41) = ( 0.1666667 0.2886884 0.4964272), wk = 0.0138889 k( 42) = ( 0.1666667 0.2886884 0.7446408), wk = 0.0138889 k( 43) = ( 0.1666667 0.2886884 0.9928544), wk = 0.0069444 k( 44) = ( 0.1666667 0.2886884 -0.2482136), wk = 0.0138889 k( 45) = ( 0.1666667 0.2886884 0.0000000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.6689947 -0.3309515), wk = 0.0069444 k( 47) = ( 0.1666667 -0.6689947 -0.0827379), wk = 0.0069444 k( 48) = ( 0.1666667 -0.6689947 0.1654757), wk = 0.0069444 k( 49) = ( 0.1666667 -0.6689947 0.4136893), wk = 0.0069444 k( 50) = ( 0.1666667 -0.6689947 -1.3238058), wk = 0.0069444 k( 51) = ( 0.1666667 -0.6689947 -1.0755922), wk = 0.0069444 k( 52) = ( 0.1666667 -0.6689947 -0.8273787), wk = 0.0069444 k( 53) = ( 0.1666667 -0.6689947 -0.5791651), wk = 0.0069444 k( 54) = ( 0.1666667 -0.4774581 -0.1654757), wk = 0.0069444 k( 55) = ( 0.1666667 -0.4774581 0.0827379), wk = 0.0069444 k( 56) = ( 0.1666667 -0.4774581 0.3309515), wk = 0.0069444 k( 57) = ( 0.1666667 -0.4774581 0.5791651), wk = 0.0069444 k( 58) = ( 0.1666667 -0.4774581 -1.1583301), wk = 0.0069444 k( 59) = ( 0.1666667 -0.4774581 -0.9101165), wk = 0.0069444 k( 60) = ( 0.1666667 -0.4774581 -0.6619029), wk = 0.0069444 k( 61) = ( 0.1666667 -0.4774581 -0.4136893), wk = 0.0069444 k( 62) = ( 0.1666667 -0.2859215 0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.2859215 0.2482136), wk = 0.0138889 k( 64) = ( 0.1666667 -0.2859215 0.4964272), wk = 0.0138889 k( 65) = ( 0.1666667 -0.2859215 0.7446408), wk = 0.0138889 k( 66) = ( 0.1666667 -0.2859215 -0.9928544), wk = 0.0069444 k( 67) = ( 0.3333333 -0.1887697 0.3309515), wk = 0.0069444 k( 68) = ( 0.3333333 -0.1887697 0.5791651), wk = 0.0069444 k( 69) = ( 0.3333333 -0.1887697 0.8273787), wk = 0.0069444 k( 70) = ( 0.3333333 -0.1887697 1.0755922), wk = 0.0069444 k( 71) = ( 0.3333333 -0.1887697 -0.6619029), wk = 0.0069444 k( 72) = ( 0.3333333 -0.1887697 -0.4136893), wk = 0.0069444 k( 73) = ( 0.3333333 -0.1887697 -0.1654757), wk = 0.0069444 k( 74) = ( 0.3333333 -0.1887697 0.0827379), wk = 0.0069444 k( 75) = ( 0.3333333 0.0027669 0.4964272), wk = 0.0138889 k( 76) = ( 0.3333333 0.0027669 0.7446408), wk = 0.0138889 k( 77) = ( 0.3333333 0.0027669 0.9928544), wk = 0.0069444 k( 78) = ( 0.3333333 0.0027669 -0.2482136), wk = 0.0138889 k( 79) = ( 0.3333333 0.0027669 0.0000000), wk = 0.0069444 k( 80) = ( 0.3333333 0.1943035 0.6619029), wk = 0.0069444 k( 81) = ( 0.3333333 0.1943035 0.9101165), wk = 0.0069444 k( 82) = ( 0.3333333 0.1943035 1.1583301), wk = 0.0069444 k( 83) = ( 0.3333333 0.1943035 1.4065437), wk = 0.0069444 k( 84) = ( 0.3333333 0.1943035 -0.3309515), wk = 0.0069444 k( 85) = ( 0.3333333 0.1943035 -0.0827379), wk = 0.0069444 k( 86) = ( 0.3333333 0.1943035 0.1654757), wk = 0.0069444 k( 87) = ( 0.3333333 0.1943035 0.4136893), wk = 0.0069444 k( 88) = ( 0.3333333 -0.7633796 -0.1654757), wk = 0.0069444 k( 89) = ( 0.3333333 -0.7633796 0.0827379), wk = 0.0069444 k( 90) = ( 0.3333333 -0.7633796 0.3309515), wk = 0.0069444 k( 91) = ( 0.3333333 -0.7633796 0.5791651), wk = 0.0069444 k( 92) = ( 0.3333333 -0.7633796 -1.1583301), wk = 0.0069444 k( 93) = ( 0.3333333 -0.7633796 -0.9101165), wk = 0.0069444 k( 94) = ( 0.3333333 -0.7633796 -0.6619029), wk = 0.0069444 k( 95) = ( 0.3333333 -0.7633796 -0.4136893), wk = 0.0069444 k( 96) = ( 0.3333333 -0.5718430 -0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.5718430 0.2482136), wk = 0.0138889 k( 98) = ( 0.3333333 -0.5718430 0.4964272), wk = 0.0138889 k( 99) = ( 0.3333333 -0.5718430 0.7446408), wk = 0.0138889 k( 100) = ( 0.3333333 -0.5718430 -0.9928544), wk = 0.0069444 k( 101) = ( 0.3333333 -0.3803063 0.1654757), wk = 0.0069444 k( 102) = ( 0.3333333 -0.3803063 0.4136893), wk = 0.0069444 k( 103) = ( 0.3333333 -0.3803063 0.6619029), wk = 0.0069444 k( 104) = ( 0.3333333 -0.3803063 0.9101165), wk = 0.0069444 k( 105) = ( 0.3333333 -0.3803063 -0.8273787), wk = 0.0069444 k( 106) = ( 0.3333333 -0.3803063 -0.5791651), wk = 0.0069444 k( 107) = ( 0.3333333 -0.3803063 -0.3309515), wk = 0.0069444 k( 108) = ( 0.3333333 -0.3803063 -0.0827379), wk = 0.0069444 k( 109) = ( -0.5000000 0.2831546 -0.4964272), wk = 0.0069444 k( 110) = ( -0.5000000 0.2831546 -0.2482136), wk = 0.0138889 k( 111) = ( -0.5000000 0.2831546 -0.0000000), wk = 0.0069444 k( 112) = ( -0.5000000 0.4746912 -0.3309515), wk = 0.0069444 k( 113) = ( -0.5000000 0.4746912 -0.0827379), wk = 0.0069444 k( 114) = ( -0.5000000 0.4746912 0.1654757), wk = 0.0069444 k( 115) = ( -0.5000000 0.4746912 0.4136893), wk = 0.0069444 k( 116) = ( -0.5000000 0.4746912 -1.3238058), wk = 0.0069444 k( 117) = ( -0.5000000 0.4746912 -1.0755922), wk = 0.0069444 k( 118) = ( -0.5000000 0.4746912 -0.8273787), wk = 0.0069444 k( 119) = ( -0.5000000 0.4746912 -0.5791651), wk = 0.0069444 k( 120) = ( -0.5000000 0.6662278 -0.1654757), wk = 0.0069444 k( 121) = ( -0.5000000 0.6662278 0.0827379), wk = 0.0069444 k( 122) = ( -0.5000000 0.6662278 0.3309515), wk = 0.0069444 k( 123) = ( -0.5000000 0.6662278 0.5791651), wk = 0.0069444 k( 124) = ( -0.5000000 0.6662278 -1.1583301), wk = 0.0069444 k( 125) = ( -0.5000000 0.6662278 -0.9101165), wk = 0.0069444 k( 126) = ( -0.5000000 0.6662278 -0.6619029), wk = 0.0069444 k( 127) = ( -0.5000000 0.6662278 -0.4136893), wk = 0.0069444 k( 128) = ( -0.5000000 -0.2914553 -0.9928544), wk = 0.0034722 k( 129) = ( -0.5000000 -0.2914553 -0.7446408), wk = 0.0069444 k( 130) = ( -0.5000000 -0.2914553 -0.4964272), wk = 0.0069444 k( 131) = ( -0.5000000 -0.2914553 -0.2482136), wk = 0.0069444 k( 132) = ( -0.5000000 -0.2914553 -1.9857088), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034722 k( 6) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0069444 k( 7) = ( 0.0000000 0.1666667 0.1250000), wk = 0.0069444 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0069444 k( 9) = ( 0.0000000 0.1666667 0.3750000), wk = 0.0069444 k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0069444 k( 11) = ( 0.0000000 0.1666667 -0.3750000), wk = 0.0069444 k( 12) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0069444 k( 13) = ( 0.0000000 0.1666667 -0.1250000), wk = 0.0069444 k( 14) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0069444 k( 15) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0069444 k( 16) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0069444 k( 17) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0069444 k( 18) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0069444 k( 19) = ( 0.0000000 0.3333333 -0.3750000), wk = 0.0069444 k( 20) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0069444 k( 21) = ( 0.0000000 0.3333333 -0.1250000), wk = 0.0069444 k( 22) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 23) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0138889 k( 24) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0069444 k( 26) = ( 0.1666667 -0.0000000 0.1250000), wk = 0.0069444 k( 27) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0069444 k( 28) = ( 0.1666667 -0.0000000 0.3750000), wk = 0.0069444 k( 29) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0069444 k( 30) = ( 0.1666667 -0.0000000 -0.3750000), wk = 0.0069444 k( 31) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0069444 k( 32) = ( 0.1666667 -0.0000000 -0.1250000), wk = 0.0069444 k( 33) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0069444 k( 34) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0069444 k( 35) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0069444 k( 36) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0069444 k( 37) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0069444 k( 38) = ( 0.1666667 0.1666667 -0.3750000), wk = 0.0069444 k( 39) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0069444 k( 40) = ( 0.1666667 0.1666667 -0.1250000), wk = 0.0069444 k( 41) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 42) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0138889 k( 43) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0069444 k( 44) = ( 0.1666667 0.3333333 -0.3750000), wk = 0.0138889 k( 45) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0069444 k( 47) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0069444 k( 48) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0069444 k( 49) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0069444 k( 50) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0069444 k( 51) = ( 0.1666667 -0.5000000 -0.3750000), wk = 0.0069444 k( 52) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0069444 k( 53) = ( 0.1666667 -0.5000000 -0.1250000), wk = 0.0069444 k( 54) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0069444 k( 55) = ( 0.1666667 -0.3333333 0.1250000), wk = 0.0069444 k( 56) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0069444 k( 57) = ( 0.1666667 -0.3333333 0.3750000), wk = 0.0069444 k( 58) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0069444 k( 59) = ( 0.1666667 -0.3333333 -0.3750000), wk = 0.0069444 k( 60) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0069444 k( 61) = ( 0.1666667 -0.3333333 -0.1250000), wk = 0.0069444 k( 62) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.1666667 0.1250000), wk = 0.0138889 k( 64) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 65) = ( 0.1666667 -0.1666667 0.3750000), wk = 0.0138889 k( 66) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0069444 k( 67) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0069444 k( 68) = ( 0.3333333 -0.0000000 0.1250000), wk = 0.0069444 k( 69) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0069444 k( 70) = ( 0.3333333 -0.0000000 0.3750000), wk = 0.0069444 k( 71) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0069444 k( 72) = ( 0.3333333 -0.0000000 -0.3750000), wk = 0.0069444 k( 73) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0069444 k( 74) = ( 0.3333333 -0.0000000 -0.1250000), wk = 0.0069444 k( 75) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0138889 k( 76) = ( 0.3333333 0.1666667 0.1250000), wk = 0.0138889 k( 77) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0069444 k( 78) = ( 0.3333333 0.1666667 -0.3750000), wk = 0.0138889 k( 79) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0069444 k( 80) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0069444 k( 81) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0069444 k( 82) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 k( 83) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0069444 k( 84) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0069444 k( 85) = ( 0.3333333 0.3333333 -0.3750000), wk = 0.0069444 k( 86) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0069444 k( 87) = ( 0.3333333 0.3333333 -0.1250000), wk = 0.0069444 k( 88) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0069444 k( 89) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0069444 k( 90) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0069444 k( 91) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0069444 k( 92) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0069444 k( 93) = ( 0.3333333 -0.5000000 -0.3750000), wk = 0.0069444 k( 94) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0069444 k( 95) = ( 0.3333333 -0.5000000 -0.1250000), wk = 0.0069444 k( 96) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.3333333 0.1250000), wk = 0.0138889 k( 98) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 99) = ( 0.3333333 -0.3333333 0.3750000), wk = 0.0138889 k( 100) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0069444 k( 101) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0069444 k( 102) = ( 0.3333333 -0.1666667 0.1250000), wk = 0.0069444 k( 103) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0069444 k( 104) = ( 0.3333333 -0.1666667 0.3750000), wk = 0.0069444 k( 105) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0069444 k( 106) = ( 0.3333333 -0.1666667 -0.3750000), wk = 0.0069444 k( 107) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0069444 k( 108) = ( 0.3333333 -0.1666667 -0.1250000), wk = 0.0069444 k( 109) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 110) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0138889 k( 111) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0069444 k( 112) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0069444 k( 113) = ( -0.5000000 0.1666667 0.1250000), wk = 0.0069444 k( 114) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0069444 k( 115) = ( -0.5000000 0.1666667 0.3750000), wk = 0.0069444 k( 116) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0069444 k( 117) = ( -0.5000000 0.1666667 -0.3750000), wk = 0.0069444 k( 118) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0069444 k( 119) = ( -0.5000000 0.1666667 -0.1250000), wk = 0.0069444 k( 120) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0069444 k( 121) = ( -0.5000000 0.3333333 0.1250000), wk = 0.0069444 k( 122) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0069444 k( 123) = ( -0.5000000 0.3333333 0.3750000), wk = 0.0069444 k( 124) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0069444 k( 125) = ( -0.5000000 0.3333333 -0.3750000), wk = 0.0069444 k( 126) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0069444 k( 127) = ( -0.5000000 0.3333333 -0.1250000), wk = 0.0069444 k( 128) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0034722 k( 129) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0069444 k( 130) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0069444 k( 131) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0069444 k( 132) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0034722 Dense grid: 106715 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 51065 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 370, 46) NL pseudopotentials 0.26 Mb ( 185, 91) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.02 Mb ( 2965) G-vector shells 0.01 Mb ( 1332) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 370, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.13 Mb ( 91, 2, 46) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 37.97971, renormalised to 38.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 81.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 2.9 total cpu time spent up to now is 55.4 secs total energy = -339.93836889 Ry Harris-Foulkes estimate = -340.00631795 Ry estimated scf accuracy < 0.12128277 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 3.6 total cpu time spent up to now is 78.8 secs total energy = -339.95574333 Ry Harris-Foulkes estimate = -340.00287435 Ry estimated scf accuracy < 0.09229161 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 2.2 total cpu time spent up to now is 99.4 secs total energy = -339.97702906 Ry Harris-Foulkes estimate = -339.97851616 Ry estimated scf accuracy < 0.00342967 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-06, avg # of iterations = 4.5 total cpu time spent up to now is 123.9 secs total energy = -339.97779921 Ry Harris-Foulkes estimate = -339.97804967 Ry estimated scf accuracy < 0.00060297 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 4.0 total cpu time spent up to now is 147.1 secs total energy = -339.97791087 Ry Harris-Foulkes estimate = -339.97791123 Ry estimated scf accuracy < 0.00000648 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 3.4 total cpu time spent up to now is 175.5 secs total energy = -339.97791504 Ry Harris-Foulkes estimate = -339.97791494 Ry estimated scf accuracy < 0.00000027 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-10, avg # of iterations = 2.1 total cpu time spent up to now is 197.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6371 PWs) bands (ev): -68.5179 -68.5179 -68.5168 -68.5168 -35.4610 -35.4610 -35.4547 -35.4547 -35.1775 -35.1775 -35.1689 -35.1689 -35.1669 -35.1669 -35.1668 -35.1668 -20.5086 -20.5086 -7.1874 -7.1874 -5.2649 -5.2649 -5.1048 -5.1048 -2.4014 -2.4014 0.6223 0.6223 2.9101 2.9101 5.8395 5.8395 5.9022 5.9022 6.7785 6.7785 6.9833 6.9833 7.5893 7.5893 8.8492 8.8492 9.0003 9.0003 9.4995 9.4995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2482 ( 6365 PWs) bands (ev): -68.5178 -68.5178 -68.5168 -68.5168 -35.4605 -35.4605 -35.4552 -35.4552 -35.1768 -35.1768 -35.1687 -35.1687 -35.1679 -35.1679 -35.1667 -35.1667 -20.5057 -20.5057 -7.2026 -7.2026 -5.2793 -5.2793 -5.1619 -5.1619 -2.1935 -2.1935 0.5425 0.5425 3.0125 3.0125 5.3218 5.3218 5.9515 5.9515 6.0625 6.0625 6.3466 6.3466 8.5599 8.5599 8.9206 8.9206 9.9377 9.9377 9.9816 9.9816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4964 ( 6375 PWs) bands (ev): -68.5176 -68.5176 -68.5170 -68.5170 -35.4595 -35.4595 -35.4563 -35.4563 -35.1754 -35.1754 -35.1706 -35.1706 -35.1679 -35.1679 -35.1664 -35.1664 -20.4989 -20.4989 -7.2336 -7.2336 -5.3114 -5.3114 -5.2458 -5.2458 -1.8141 -1.8141 0.4186 0.4186 3.0987 3.0987 4.4936 4.4936 5.3100 5.3100 5.8839 5.8839 6.2023 6.2023 9.4813 9.4813 9.7054 9.7054 9.8990 9.8990 10.1654 10.1654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7446 ( 6398 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4585 -35.4585 -35.4575 -35.4575 -35.1746 -35.1746 -35.1732 -35.1732 -35.1665 -35.1665 -35.1660 -35.1660 -20.4922 -20.4922 -7.2564 -7.2564 -5.3269 -5.3269 -5.2872 -5.2872 -1.6553 -1.6553 0.3784 0.3784 3.3276 3.3276 3.9246 3.9246 5.0970 5.0970 5.7006 5.7006 6.0146 6.0146 8.4868 8.4868 9.0655 9.0655 9.5586 9.5586 11.2605 11.2605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.9929 ( 6376 PWs) bands (ev): -68.5173 -68.5173 -68.5173 -68.5173 -35.4580 -35.4580 -35.4580 -35.4580 -35.1744 -35.1744 -35.1743 -35.1743 -35.1659 -35.1659 -35.1658 -35.1658 -20.4895 -20.4895 -7.2633 -7.2633 -5.3290 -5.3290 -5.2935 -5.2935 -1.6706 -1.6706 0.3850 0.3850 3.7267 3.7267 3.9052 3.9052 4.4781 4.4781 5.6611 5.6611 5.8752 5.8752 8.0721 8.0721 8.9021 8.9021 10.0366 10.0366 11.9428 11.9429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1915 0.1655 ( 6379 PWs) bands (ev): -68.5178 -68.5178 -68.5168 -68.5168 -35.4606 -35.4606 -35.4551 -35.4551 -35.1768 -35.1768 -35.1687 -35.1687 -35.1676 -35.1676 -35.1670 -35.1670 -20.5061 -20.5061 -7.2022 -7.2022 -5.2904 -5.2904 -5.1472 -5.1472 -2.1811 -2.1811 0.4371 0.4371 3.1682 3.1682 5.3258 5.3258 5.9826 5.9826 6.0522 6.0522 6.6499 6.6499 8.1254 8.1254 8.6931 8.6931 9.9543 9.9543 10.5274 10.5275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1915 0.4137 ( 6371 PWs) bands (ev): -68.5177 -68.5177 -68.5170 -68.5170 -35.4597 -35.4597 -35.4561 -35.4561 -35.1754 -35.1754 -35.1697 -35.1697 -35.1683 -35.1683 -35.1668 -35.1668 -20.5009 -20.5009 -7.2286 -7.2286 -5.3431 -5.3431 -5.1941 -5.1941 -1.8300 -1.8300 0.3075 0.3075 3.2338 3.2338 4.7082 4.7082 5.3245 5.3245 5.9881 5.9881 6.4104 6.4104 8.7862 8.7862 9.3403 9.3403 9.7772 9.7772 10.5676 10.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1915 0.6619 ( 6371 PWs) bands (ev): -68.5174 -68.5174 -68.5172 -68.5172 -35.4585 -35.4585 -35.4574 -35.4574 -35.1743 -35.1743 -35.1726 -35.1726 -35.1670 -35.1670 -35.1665 -35.1665 -20.4947 -20.4947 -7.2518 -7.2518 -5.3620 -5.3620 -5.2440 -5.2440 -1.5998 -1.5998 0.2324 0.2324 3.2869 3.2869 4.2662 4.2662 5.2248 5.2248 5.6517 5.6517 6.1505 6.1505 8.3874 8.3874 9.5250 9.5250 9.7417 9.7417 10.5811 10.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1915 0.9101 ( 6385 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4582 -35.4582 -35.4578 -35.4578 -35.1743 -35.1743 -35.1739 -35.1739 -35.1662 -35.1662 -35.1659 -35.1659 -20.4909 -20.4909 -7.2605 -7.2605 -5.3322 -5.3322 -5.2901 -5.2901 -1.6107 -1.6107 0.2384 0.2384 3.8137 3.8137 4.0391 4.0391 4.6964 4.6964 5.5164 5.5164 5.9432 5.9432 7.7636 7.7636 9.4187 9.4187 9.9629 9.9629 11.5427 11.5427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1915-0.8274 ( 6377 PWs) bands (ev): -68.5173 -68.5173 -68.5173 -68.5173 -35.4580 -35.4580 -35.4580 -35.4580 -35.1740 -35.1740 -35.1739 -35.1739 -35.1663 -35.1663 -35.1662 -35.1662 -20.4917 -20.4917 -7.2590 -7.2590 -5.3447 -5.3447 -5.2757 -5.2757 -1.5977 -1.5977 0.2338 0.2338 3.5952 3.5952 4.0865 4.0865 4.9508 4.9508 5.5223 5.5223 5.9799 5.9799 7.9112 7.9112 9.4292 9.4292 9.7709 9.7709 11.4238 11.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1915-0.5792 ( 6362 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4588 -35.4588 -35.4570 -35.4570 -35.1745 -35.1745 -35.1717 -35.1717 -35.1675 -35.1675 -35.1666 -35.1666 -20.4967 -20.4967 -7.2457 -7.2457 -5.3624 -5.3624 -5.2275 -5.2275 -1.6425 -1.6425 0.2452 0.2452 3.2314 3.2314 4.3956 4.3956 5.2225 5.2225 5.7630 5.7630 6.2677 6.2677 8.6791 8.6791 9.5125 9.5125 9.9229 9.9229 10.2874 10.2874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1915-0.3310 ( 6372 PWs) bands (ev): -68.5177 -68.5177 -68.5169 -68.5169 -35.4600 -35.4600 -35.4557 -35.4557 -35.1759 -35.1759 -35.1688 -35.1688 -35.1685 -35.1685 -35.1670 -35.1670 -20.5030 -20.5030 -7.2189 -7.2189 -5.3257 -5.3257 -5.1774 -5.1774 -1.9547 -1.9547 0.3518 0.3518 3.2283 3.2283 4.8977 4.8977 5.5076 5.5076 6.0792 6.0792 6.4376 6.4376 8.5578 8.5578 9.0337 9.0337 10.0493 10.0493 10.8343 10.8343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1915-0.0827 ( 6383 PWs) bands (ev): -68.5179 -68.5179 -68.5168 -68.5168 -35.4608 -35.4608 -35.4550 -35.4550 -35.1771 -35.1771 -35.1688 -35.1688 -35.1674 -35.1674 -35.1668 -35.1668 -20.5069 -20.5069 -7.1972 -7.1972 -5.2793 -5.2793 -5.1370 -5.1370 -2.2501 -2.2501 0.4642 0.4642 3.1418 3.1418 5.4949 5.4949 5.9029 5.9029 6.3085 6.3085 6.6929 6.6929 8.0396 8.0396 8.6762 8.6762 9.6683 9.6683 10.1886 10.1886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3831 0.3310 ( 6393 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4595 -35.4595 -35.4563 -35.4563 -35.1749 -35.1749 -35.1696 -35.1696 -35.1684 -35.1684 -35.1674 -35.1674 -20.5011 -20.5011 -7.2336 -7.2336 -5.3808 -5.3808 -5.1678 -5.1678 -1.6935 -1.6935 0.0759 0.0759 3.5530 3.5530 4.2852 4.2852 5.8213 5.8213 5.9701 5.9701 6.8846 6.8846 8.0449 8.0449 9.1896 9.1896 9.4552 9.4552 10.1014 10.1014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3831 0.5792 ( 6381 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4583 -35.4583 -35.4575 -35.4575 -35.1733 -35.1733 -35.1721 -35.1721 -35.1676 -35.1676 -35.1674 -35.1674 -20.4974 -20.4974 -7.2502 -7.2502 -5.4095 -5.4095 -5.1887 -5.1887 -1.4662 -1.4662 -0.0226 -0.0226 3.4489 3.4489 4.1552 4.1552 5.5776 5.5776 5.9690 5.9690 6.6359 6.6359 7.8945 7.8945 9.2943 9.2943 9.8733 9.8733 10.0411 10.0411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3831 0.8274 ( 6371 PWs) bands (ev): -68.5174 -68.5174 -68.5172 -68.5172 -35.4585 -35.4585 -35.4574 -35.4574 -35.1742 -35.1742 -35.1726 -35.1726 -35.1671 -35.1671 -35.1664 -35.1664 -20.4946 -20.4946 -7.2532 -7.2532 -5.3640 -5.3640 -5.2481 -5.2481 -1.5088 -1.5088 0.0004 0.0004 3.7655 3.7655 4.2623 4.2623 5.0643 5.0643 5.8341 5.8341 6.1061 6.1061 7.5814 7.5814 9.7560 9.7560 10.0103 10.0103 10.8388 10.8388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3831 1.0756 ( 6386 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4587 -35.4587 -35.4572 -35.4572 -35.1746 -35.1746 -35.1726 -35.1726 -35.1671 -35.1671 -35.1661 -35.1661 -20.4942 -20.4942 -7.2529 -7.2529 -5.3398 -5.3398 -5.2723 -5.2723 -1.5358 -1.5358 0.0126 0.0126 3.9751 3.9751 4.2795 4.2795 4.7886 4.7886 5.8072 5.8072 6.0659 6.0659 7.5118 7.5118 9.7728 9.7728 10.1624 10.1624 11.0235 11.0235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3831-0.6619 ( 6380 PWs) bands (ev): -68.5173 -68.5173 -68.5173 -68.5173 -35.4579 -35.4579 -35.4579 -35.4579 -35.1730 -35.1730 -35.1729 -35.1729 -35.1673 -35.1673 -35.1672 -35.1672 -20.4963 -20.4963 -7.2525 -7.2525 -5.4015 -5.4015 -5.2049 -5.2049 -1.4573 -1.4573 -0.0248 -0.0248 3.4889 3.4889 4.1844 4.1844 5.4916 5.4916 5.9274 5.9274 6.3952 6.3952 7.7589 7.7589 9.5770 9.5770 9.9471 9.9471 10.2327 10.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3831-0.4137 ( 6388 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4591 -35.4591 -35.4567 -35.4567 -35.1743 -35.1743 -35.1703 -35.1703 -35.1682 -35.1682 -35.1675 -35.1675 -20.4999 -20.4999 -7.2404 -7.2404 -5.3988 -5.3988 -5.1697 -5.1697 -1.5925 -1.5925 0.0318 0.0318 3.5125 3.5125 4.1830 4.1830 5.7306 5.7306 5.9916 5.9916 6.9231 6.9231 8.0536 8.0536 9.0595 9.0596 9.5957 9.5957 9.9192 9.9193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3831-0.1655 ( 6365 PWs) bands (ev): -68.5177 -68.5177 -68.5169 -68.5169 -35.4600 -35.4600 -35.4557 -35.4557 -35.1759 -35.1759 -35.1689 -35.1689 -35.1685 -35.1685 -35.1669 -35.1669 -20.5029 -20.5029 -7.2207 -7.2207 -5.3312 -5.3312 -5.1790 -5.1790 -1.8861 -1.8861 0.1594 0.1594 3.5850 3.5850 4.6544 4.6544 5.5746 5.5746 6.1868 6.1868 6.7232 6.7232 8.2078 8.2078 9.0656 9.0656 9.6291 9.6291 10.7209 10.7210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3831 0.0827 ( 6373 PWs) bands (ev): -68.5178 -68.5178 -68.5169 -68.5169 -35.4602 -35.4602 -35.4555 -35.4555 -35.1762 -35.1762 -35.1688 -35.1688 -35.1685 -35.1685 -35.1667 -35.1667 -20.5034 -20.5034 -7.2166 -7.2166 -5.3092 -5.3092 -5.1886 -5.1886 -1.9457 -1.9457 0.1850 0.1850 3.5925 3.5925 4.8564 4.8564 5.3731 5.3731 6.2936 6.2936 6.6669 6.6669 8.3586 8.3586 8.9845 8.9845 9.6780 9.6780 10.6590 10.6590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5746-0.4964 ( 6390 PWs) bands (ev): -68.5173 -68.5173 -68.5173 -68.5173 -35.4579 -35.4579 -35.4579 -35.4579 -35.1723 -35.1723 -35.1723 -35.1723 -35.1679 -35.1679 -35.1679 -35.1679 -20.4986 -20.4986 -7.2503 -7.2503 -5.4292 -5.4292 -5.1652 -5.1652 -1.3894 -1.3894 -0.1409 -0.1409 3.7094 3.7094 3.7730 3.7730 5.6513 5.6513 6.5569 6.5569 7.3737 7.3737 7.4234 7.4234 8.7182 8.7182 9.1933 9.1933 9.7647 9.7647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.6454 0.6454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5746-0.2482 ( 6385 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4590 -35.4590 -35.4568 -35.4568 -35.1744 -35.1744 -35.1709 -35.1709 -35.1680 -35.1680 -35.1670 -35.1670 -20.4986 -20.4986 -7.2435 -7.2435 -5.3884 -5.3884 -5.1942 -5.1942 -1.5310 -1.5310 -0.0675 -0.0675 3.8400 3.8400 3.9977 3.9977 5.4661 5.4661 6.2623 6.2623 6.7849 6.7849 7.6685 7.6685 9.2152 9.2152 9.7729 9.7729 10.1857 10.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5746-0.0000 ( 6366 PWs) bands (ev): -68.5176 -68.5176 -68.5170 -68.5170 -35.4595 -35.4595 -35.4563 -35.4563 -35.1754 -35.1754 -35.1707 -35.1707 -35.1679 -35.1679 -35.1663 -35.1663 -20.4987 -20.4987 -7.2368 -7.2368 -5.3206 -5.3206 -5.2496 -5.2496 -1.6591 -1.6591 -0.0054 -0.0054 4.0191 4.0191 4.4689 4.4689 4.7692 4.7692 6.1843 6.1843 6.5992 6.5992 7.8211 7.8211 9.4236 9.4236 9.8551 9.8551 10.9854 10.9854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0944 0.1655 ( 6379 PWs) bands (ev): -68.5178 -68.5178 -68.5168 -68.5168 -35.4606 -35.4606 -35.4551 -35.4551 -35.1768 -35.1768 -35.1687 -35.1687 -35.1676 -35.1676 -35.1670 -35.1670 -20.5061 -20.5061 -7.2022 -7.2022 -5.2904 -5.2904 -5.1472 -5.1472 -2.1811 -2.1811 0.4371 0.4371 3.1682 3.1682 5.3258 5.3258 5.9826 5.9826 6.0522 6.0522 6.6499 6.6499 8.1254 8.1254 8.6931 8.6931 9.9543 9.9543 10.5275 10.5275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0944 0.4137 ( 6371 PWs) bands (ev): -68.5177 -68.5177 -68.5170 -68.5170 -35.4597 -35.4597 -35.4561 -35.4561 -35.1754 -35.1754 -35.1697 -35.1697 -35.1683 -35.1683 -35.1668 -35.1668 -20.5009 -20.5009 -7.2286 -7.2286 -5.3431 -5.3431 -5.1941 -5.1941 -1.8300 -1.8300 0.3075 0.3075 3.2338 3.2338 4.7082 4.7082 5.3245 5.3245 5.9881 5.9881 6.4104 6.4104 8.7862 8.7862 9.3403 9.3403 9.7772 9.7772 10.5676 10.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0944 0.6619 ( 6371 PWs) bands (ev): -68.5174 -68.5174 -68.5172 -68.5172 -35.4585 -35.4585 -35.4574 -35.4574 -35.1743 -35.1743 -35.1726 -35.1726 -35.1670 -35.1670 -35.1665 -35.1665 -20.4947 -20.4947 -7.2518 -7.2518 -5.3620 -5.3620 -5.2440 -5.2440 -1.5998 -1.5998 0.2324 0.2324 3.2869 3.2869 4.2662 4.2662 5.2248 5.2248 5.6517 5.6517 6.1505 6.1505 8.3874 8.3874 9.5250 9.5250 9.7417 9.7417 10.5811 10.5811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0944 0.9101 ( 6385 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4582 -35.4582 -35.4578 -35.4578 -35.1743 -35.1743 -35.1739 -35.1739 -35.1662 -35.1662 -35.1659 -35.1659 -20.4909 -20.4909 -7.2605 -7.2605 -5.3322 -5.3322 -5.2901 -5.2901 -1.6107 -1.6107 0.2384 0.2384 3.8137 3.8137 4.0391 4.0391 4.6964 4.6964 5.5164 5.5164 5.9432 5.9432 7.7636 7.7636 9.4187 9.4187 9.9629 9.9629 11.5427 11.5427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0944-0.8274 ( 6377 PWs) bands (ev): -68.5173 -68.5173 -68.5173 -68.5173 -35.4580 -35.4580 -35.4580 -35.4580 -35.1740 -35.1740 -35.1739 -35.1739 -35.1663 -35.1663 -35.1662 -35.1662 -20.4917 -20.4917 -7.2590 -7.2590 -5.3447 -5.3447 -5.2757 -5.2757 -1.5977 -1.5977 0.2338 0.2338 3.5952 3.5952 4.0865 4.0865 4.9508 4.9508 5.5223 5.5223 5.9799 5.9799 7.9112 7.9112 9.4292 9.4292 9.7709 9.7709 11.4237 11.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0944-0.5792 ( 6362 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4588 -35.4588 -35.4570 -35.4570 -35.1745 -35.1745 -35.1717 -35.1717 -35.1675 -35.1675 -35.1666 -35.1666 -20.4967 -20.4967 -7.2457 -7.2457 -5.3624 -5.3624 -5.2275 -5.2275 -1.6425 -1.6425 0.2452 0.2452 3.2314 3.2314 4.3956 4.3956 5.2225 5.2225 5.7630 5.7630 6.2677 6.2677 8.6791 8.6791 9.5125 9.5125 9.9229 9.9229 10.2874 10.2874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0944-0.3310 ( 6372 PWs) bands (ev): -68.5177 -68.5177 -68.5169 -68.5169 -35.4600 -35.4600 -35.4557 -35.4557 -35.1759 -35.1759 -35.1688 -35.1688 -35.1685 -35.1685 -35.1670 -35.1670 -20.5030 -20.5030 -7.2189 -7.2189 -5.3257 -5.3257 -5.1774 -5.1774 -1.9547 -1.9547 0.3518 0.3518 3.2283 3.2283 4.8977 4.8977 5.5076 5.5076 6.0792 6.0792 6.4376 6.4376 8.5578 8.5578 9.0337 9.0337 10.0493 10.0493 10.8343 10.8343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0944-0.0827 ( 6383 PWs) bands (ev): -68.5179 -68.5179 -68.5168 -68.5168 -35.4608 -35.4608 -35.4550 -35.4550 -35.1771 -35.1771 -35.1688 -35.1688 -35.1674 -35.1674 -35.1668 -35.1668 -20.5069 -20.5069 -7.1972 -7.1972 -5.2793 -5.2793 -5.1370 -5.1370 -2.2501 -2.2501 0.4642 0.4642 3.1418 3.1418 5.4949 5.4949 5.9029 5.9029 6.3085 6.3085 6.6929 6.6929 8.0396 8.0396 8.6762 8.6762 9.6683 9.6683 10.1886 10.1886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0972 0.3310 ( 6360 PWs) bands (ev): -68.5178 -68.5178 -68.5169 -68.5169 -35.4602 -35.4602 -35.4555 -35.4555 -35.1763 -35.1763 -35.1687 -35.1687 -35.1685 -35.1685 -35.1666 -35.1666 -20.5036 -20.5036 -7.2152 -7.2152 -5.3003 -5.3003 -5.1929 -5.1929 -1.9666 -1.9666 0.1939 0.1939 3.5955 3.5955 4.9802 4.9802 5.2483 5.2483 6.3393 6.3393 6.6371 6.6371 8.4743 8.4743 8.8878 8.8878 9.7011 9.7011 10.6798 10.6798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0972 0.5792 ( 6365 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4591 -35.4591 -35.4568 -35.4568 -35.1750 -35.1750 -35.1716 -35.1716 -35.1674 -35.1674 -35.1662 -35.1662 -20.4964 -20.4964 -7.2440 -7.2440 -5.3225 -5.3225 -5.2663 -5.2663 -1.6669 -1.6669 0.2065 0.2065 3.5255 3.5255 4.2712 4.2712 5.0188 5.0188 5.9226 5.9226 6.2255 6.2255 8.1375 8.1375 9.6022 9.6022 10.3918 10.3918 10.5718 10.5718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0972 0.8274 ( 6402 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4583 -35.4583 -35.4578 -35.4578 -35.1745 -35.1745 -35.1738 -35.1738 -35.1662 -35.1662 -35.1660 -35.1660 -20.4907 -20.4907 -7.2605 -7.2605 -5.3275 -5.3275 -5.2932 -5.2932 -1.6417 -1.6417 0.3211 0.3211 3.6856 3.6856 3.8549 3.8549 4.9000 4.9000 5.7137 5.7137 5.7776 5.7776 7.4784 7.4784 9.9305 9.9305 10.2436 10.2436 11.2776 11.2776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0310 0.0310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0972 1.0756 ( 6393 PWs) bands (ev): -68.5173 -68.5173 -68.5173 -68.5173 -35.4581 -35.4581 -35.4580 -35.4580 -35.1744 -35.1744 -35.1742 -35.1742 -35.1659 -35.1659 -35.1659 -35.1659 -20.4898 -20.4898 -7.2626 -7.2626 -5.3282 -5.3282 -5.2941 -5.2941 -1.6584 -1.6584 0.3525 0.3525 3.7764 3.7764 3.8175 3.8175 4.7195 4.7195 5.7037 5.7037 5.8002 5.8002 7.2961 7.2961 10.0995 10.0995 10.3164 10.3164 11.3005 11.3005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0972-0.6619 ( 6372 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4587 -35.4587 -35.4572 -35.4572 -35.1748 -35.1748 -35.1725 -35.1725 -35.1670 -35.1670 -35.1661 -35.1661 -20.4941 -20.4941 -7.2513 -7.2513 -5.3256 -5.3256 -5.2803 -5.2803 -1.6311 -1.6311 0.2375 0.2375 3.5317 3.5317 4.0947 4.0947 5.0564 5.0564 5.8370 5.8370 5.9891 5.9891 7.9141 7.9141 9.7612 9.7612 10.1975 10.1975 11.0203 11.0204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0972-0.4137 ( 6365 PWs) bands (ev): -68.5177 -68.5177 -68.5170 -68.5170 -35.4599 -35.4599 -35.4559 -35.4559 -35.1759 -35.1759 -35.1696 -35.1696 -35.1682 -35.1682 -35.1665 -35.1665 -20.5013 -20.5013 -7.2253 -7.2253 -5.3089 -5.3089 -5.2222 -5.2222 -1.8444 -1.8444 0.1876 0.1876 3.5846 3.5846 4.7199 4.7199 5.0762 5.0762 6.1722 6.1722 6.5659 6.5659 8.5335 8.5335 9.3691 9.3691 9.4421 9.4421 10.7816 10.7816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0972-0.1655 ( 6380 PWs) bands (ev): -68.5179 -68.5179 -68.5168 -68.5168 -35.4608 -35.4608 -35.4549 -35.4549 -35.1772 -35.1772 -35.1688 -35.1688 -35.1673 -35.1673 -35.1669 -35.1669 -20.5071 -20.5071 -7.1981 -7.1981 -5.2861 -5.2861 -5.1334 -5.1334 -2.1920 -2.1920 0.2144 0.2144 3.5700 3.5700 5.5117 5.5117 5.6996 5.6996 6.7001 6.7001 6.8131 6.8131 7.9243 7.9243 8.2737 8.2737 9.8721 9.8721 10.2281 10.2281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0972 0.0827 ( 6382 PWs) bands (ev): -68.5179 -68.5179 -68.5168 -68.5168 -35.4609 -35.4609 -35.4548 -35.4548 -35.1774 -35.1774 -35.1688 -35.1688 -35.1669 -35.1669 -35.1669 -35.1669 -20.5081 -20.5081 -7.1931 -7.1931 -5.2820 -5.2820 -5.1132 -5.1132 -2.2613 -2.2613 0.2216 0.2216 3.5577 3.5577 5.7111 5.7111 5.8221 5.8221 6.8730 6.8730 7.0158 7.0158 7.5633 7.5633 8.1461 8.1461 9.5581 9.5581 10.1529 10.1529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.4964 ( 6381 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4592 -35.4592 -35.4565 -35.4565 -35.1749 -35.1749 -35.1707 -35.1707 -35.1679 -35.1679 -35.1667 -35.1667 -20.4987 -20.4987 -7.2401 -7.2401 -5.3618 -5.3618 -5.2147 -5.2147 -1.5963 -1.5963 -0.0354 -0.0354 3.9193 3.9193 4.1573 4.1573 5.2161 5.2161 6.2072 6.2072 6.6751 6.6751 7.7507 7.7507 9.3195 9.3195 9.9021 9.9021 10.4699 10.4699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.7446 ( 6378 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4582 -35.4582 -35.4577 -35.4577 -35.1741 -35.1741 -35.1733 -35.1733 -35.1666 -35.1666 -35.1664 -35.1664 -20.4930 -20.4930 -7.2566 -7.2566 -5.3563 -5.3563 -5.2610 -5.2610 -1.5595 -1.5595 0.1409 0.1409 3.7385 3.7385 4.0283 4.0283 5.1136 5.1136 5.6680 5.6680 5.9207 5.9207 7.5105 7.5105 10.1742 10.1742 10.3476 10.3476 10.5408 10.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.9929 ( 6394 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4582 -35.4582 -35.4578 -35.4578 -35.1744 -35.1744 -35.1739 -35.1739 -35.1662 -35.1662 -35.1659 -35.1659 -20.4907 -20.4907 -7.2607 -7.2607 -5.3264 -5.3264 -5.2951 -5.2951 -1.6293 -1.6293 0.2786 0.2786 3.8150 3.8150 3.8955 3.8955 4.8445 4.8445 5.6286 5.6286 5.8065 5.8065 7.2730 7.2730 10.4372 10.4372 10.5068 10.5068 10.7858 10.7858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2482 ( 6378 PWs) bands (ev): -68.5178 -68.5178 -68.5169 -68.5169 -35.4603 -35.4603 -35.4554 -35.4554 -35.1764 -35.1764 -35.1686 -35.1686 -35.1681 -35.1681 -35.1670 -35.1670 -20.5045 -20.5045 -7.2147 -7.2147 -5.3242 -5.3242 -5.1640 -5.1640 -1.8892 -1.8892 -0.0836 -0.0836 4.0836 4.0836 4.7197 4.7197 5.7078 5.7078 6.5645 6.5645 7.1050 7.1050 7.7334 7.7334 8.6691 8.6691 9.6298 9.6298 10.3900 10.3901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 6380 PWs) bands (ev): -68.5179 -68.5179 -68.5168 -68.5168 -35.4608 -35.4608 -35.4549 -35.4549 -35.1772 -35.1772 -35.1688 -35.1688 -35.1674 -35.1674 -35.1668 -35.1668 -20.5070 -20.5070 -7.2017 -7.2017 -5.2998 -5.2998 -5.1341 -5.1341 -2.0662 -2.0662 -0.0911 -0.0911 4.1597 4.1597 5.4426 5.4426 5.5715 5.5715 6.9248 6.9248 7.0778 7.0778 7.7796 7.7796 7.9335 7.9335 10.0821 10.0822 10.2812 10.2812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6690-0.3310 ( 6380 PWs) bands (ev): -68.5173 -68.5173 -68.5173 -68.5173 -35.4579 -35.4579 -35.4579 -35.4579 -35.1730 -35.1730 -35.1729 -35.1729 -35.1673 -35.1673 -35.1672 -35.1672 -20.4963 -20.4963 -7.2525 -7.2525 -5.4015 -5.4015 -5.2049 -5.2049 -1.4574 -1.4574 -0.0248 -0.0248 3.4895 3.4895 4.1837 4.1837 5.4917 5.4917 5.9262 5.9262 6.3961 6.3961 7.7592 7.7592 9.5774 9.5774 9.9478 9.9478 10.2324 10.2324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6690-0.0827 ( 6377 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4587 -35.4587 -35.4572 -35.4572 -35.1746 -35.1746 -35.1726 -35.1726 -35.1671 -35.1671 -35.1661 -35.1661 -20.4942 -20.4942 -7.2515 -7.2515 -5.3389 -5.3389 -5.2676 -5.2676 -1.6159 -1.6159 0.2159 0.2159 3.5236 3.5236 4.1162 4.1162 5.0894 5.0894 5.8075 5.8075 6.0230 6.0230 7.9116 7.9116 9.7712 9.7712 10.1695 10.1695 11.0115 11.0116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6690 0.1655 ( 6379 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4585 -35.4585 -35.4574 -35.4574 -35.1742 -35.1742 -35.1726 -35.1726 -35.1671 -35.1671 -35.1664 -35.1664 -20.4947 -20.4947 -7.2522 -7.2522 -5.3627 -5.3627 -5.2450 -5.2450 -1.5738 -1.5738 0.1557 0.1557 3.5086 3.5086 4.1528 4.1528 5.1997 5.1997 5.7642 5.7642 6.0996 6.0996 7.8903 7.8903 9.7746 9.7746 10.1104 10.1104 10.7797 10.7797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6690 0.4137 ( 6390 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4583 -35.4583 -35.4575 -35.4575 -35.1733 -35.1733 -35.1721 -35.1721 -35.1676 -35.1676 -35.1674 -35.1674 -20.4974 -20.4974 -7.2509 -7.2509 -5.4108 -5.4108 -5.1904 -5.1904 -1.4181 -1.4181 -0.1130 -0.1130 3.4818 3.4818 4.2373 4.2373 5.5287 5.5287 6.1690 6.1690 6.6879 6.6879 7.6809 7.6809 9.4353 9.4353 9.7449 9.7449 9.8173 9.8173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6690-1.3238 ( 6381 PWs) bands (ev): -68.5176 -68.5176 -68.5170 -68.5170 -35.4594 -35.4594 -35.4563 -35.4563 -35.1749 -35.1749 -35.1696 -35.1696 -35.1684 -35.1684 -35.1674 -35.1674 -20.5009 -20.5009 -7.2369 -7.2369 -5.3887 -5.3887 -5.1732 -5.1732 -1.5113 -1.5113 -0.2659 -0.2659 3.6928 3.6928 4.5807 4.5807 5.6561 5.6561 6.6051 6.6051 7.5057 7.5057 7.6000 7.6000 8.8323 8.8323 9.1923 9.1923 9.5671 9.5671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6690-1.0756 ( 6389 PWs) bands (ev): -68.5178 -68.5178 -68.5169 -68.5169 -35.4602 -35.4602 -35.4556 -35.4556 -35.1762 -35.1762 -35.1688 -35.1688 -35.1685 -35.1685 -35.1667 -35.1667 -20.5032 -20.5032 -7.2217 -7.2217 -5.3271 -5.3271 -5.1910 -5.1910 -1.7102 -1.7102 -0.3075 -0.3075 4.4242 4.4242 4.8676 4.8676 5.1933 5.1933 6.7329 6.7329 7.2305 7.2305 7.7022 7.7022 8.6950 8.6950 9.3757 9.3757 9.8498 9.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6690-0.8274 ( 6385 PWs) bands (ev): -68.5177 -68.5177 -68.5169 -68.5169 -35.4600 -35.4600 -35.4557 -35.4557 -35.1759 -35.1759 -35.1689 -35.1689 -35.1685 -35.1685 -35.1669 -35.1669 -20.5027 -20.5027 -7.2254 -7.2254 -5.3456 -5.3456 -5.1834 -5.1834 -1.6602 -1.6602 -0.2999 -0.2999 4.1420 4.1420 4.7977 4.7977 5.4561 5.4561 6.6876 6.6876 7.3202 7.3202 7.6347 7.6347 8.8033 8.8033 9.2997 9.2997 9.8802 9.8802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6690-0.5792 ( 6381 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4590 -35.4590 -35.4567 -35.4567 -35.1743 -35.1743 -35.1703 -35.1703 -35.1682 -35.1682 -35.1675 -35.1675 -20.4998 -20.4998 -7.2428 -7.2428 -5.4041 -5.4041 -5.1743 -5.1743 -1.4470 -1.4470 -0.2334 -0.2334 3.5621 3.5621 4.4548 4.4548 5.6141 5.6141 6.5192 6.5192 7.4045 7.4045 7.5964 7.5964 8.9435 8.9435 9.2630 9.2630 9.4761 9.4761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8795 0.8795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4775-0.1655 ( 6363 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4592 -35.4592 -35.4565 -35.4565 -35.1749 -35.1749 -35.1708 -35.1708 -35.1680 -35.1680 -35.1666 -35.1666 -20.4988 -20.4988 -7.2378 -7.2378 -5.3557 -5.3557 -5.2112 -5.2112 -1.7214 -1.7214 0.2707 0.2707 3.2253 3.2253 4.5427 4.5427 5.2357 5.2357 5.8732 5.8732 6.3623 6.3623 8.9342 8.9342 9.3021 9.3021 10.0022 10.0022 10.2846 10.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4775 0.0827 ( 6368 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4594 -35.4594 -35.4564 -35.4564 -35.1752 -35.1752 -35.1707 -35.1707 -35.1679 -35.1679 -35.1664 -35.1664 -20.4988 -20.4988 -7.2350 -7.2350 -5.3272 -5.3272 -5.2339 -5.2339 -1.7757 -1.7757 0.3313 0.3313 3.2235 3.2235 4.5086 4.5086 5.2158 5.2158 5.9107 5.9107 6.2929 6.2929 9.0287 9.0287 9.3921 9.3921 10.0969 10.0969 10.2815 10.2815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4775 0.3310 ( 6376 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4586 -35.4586 -35.4571 -35.4571 -35.1737 -35.1737 -35.1712 -35.1712 -35.1680 -35.1680 -35.1674 -35.1674 -20.4987 -20.4987 -7.2455 -7.2455 -5.4071 -5.4071 -5.1760 -5.1760 -1.5492 -1.5492 0.0829 0.0829 3.2002 3.2002 4.5529 4.5529 5.4522 5.4522 5.7584 5.7584 6.7295 6.7295 8.6053 8.6053 9.1058 9.1058 9.8041 9.8041 9.9654 9.9654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4775 0.5792 ( 6385 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4583 -35.4583 -35.4575 -35.4575 -35.1730 -35.1730 -35.1717 -35.1717 -35.1680 -35.1680 -35.1677 -35.1677 -20.4985 -20.4985 -7.2500 -7.2500 -5.4253 -5.4253 -5.1706 -5.1706 -1.3715 -1.3715 -0.1781 -0.1781 3.1970 3.1970 4.7502 4.7502 5.6137 5.6137 5.8306 5.8306 7.3404 7.3404 8.2887 8.2887 8.9779 8.9779 9.3174 9.3174 9.5053 9.5053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4775-1.1583 ( 6388 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4593 -35.4593 -35.4565 -35.4565 -35.1749 -35.1749 -35.1708 -35.1708 -35.1680 -35.1680 -35.1667 -35.1667 -20.4986 -20.4986 -7.2424 -7.2424 -5.3663 -5.3663 -5.2198 -5.2198 -1.4508 -1.4508 -0.2949 -0.2949 3.7602 3.7602 5.0150 5.0150 5.1405 5.1405 6.0827 6.0827 6.7587 6.7587 7.8711 7.8711 9.0340 9.0340 9.6875 9.6875 9.7811 9.7811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4775-0.9101 ( 6393 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4594 -35.4594 -35.4564 -35.4564 -35.1752 -35.1752 -35.1707 -35.1707 -35.1679 -35.1679 -35.1664 -35.1664 -20.4986 -20.4986 -7.2402 -7.2402 -5.3405 -5.3405 -5.2421 -5.2421 -1.4827 -1.4827 -0.3086 -0.3086 4.0768 4.0768 4.7843 4.7843 5.1088 5.1088 6.1568 6.1568 6.5790 6.5790 7.7959 7.7959 9.0232 9.0232 9.5866 9.5866 10.1176 10.1176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4775-0.6619 ( 6379 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4587 -35.4587 -35.4571 -35.4571 -35.1737 -35.1737 -35.1712 -35.1712 -35.1680 -35.1680 -35.1674 -35.1674 -20.4985 -20.4985 -7.2481 -7.2481 -5.4126 -5.4126 -5.1817 -5.1817 -1.3785 -1.3785 -0.2323 -0.2323 3.3083 3.3083 4.8489 4.8489 5.5343 5.5343 5.9305 5.9305 7.1895 7.1895 8.1487 8.1487 9.1369 9.1369 9.3996 9.3996 9.4938 9.4938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4775-0.4137 ( 6388 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4583 -35.4583 -35.4575 -35.4575 -35.1730 -35.1730 -35.1717 -35.1717 -35.1680 -35.1680 -35.1677 -35.1677 -20.4986 -20.4986 -7.2487 -7.2487 -5.4226 -5.4226 -5.1676 -5.1676 -1.4631 -1.4631 -0.0167 -0.0167 3.1709 3.1709 4.5858 4.5858 5.5864 5.5864 5.7064 5.7064 7.0304 7.0304 8.4226 8.4226 9.0183 9.0183 9.6608 9.6608 9.7890 9.7891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2859 0.0000 ( 6363 PWs) bands (ev): -68.5178 -68.5178 -68.5169 -68.5169 -35.4602 -35.4602 -35.4555 -35.4555 -35.1763 -35.1763 -35.1688 -35.1688 -35.1685 -35.1685 -35.1666 -35.1666 -20.5037 -20.5037 -7.2125 -7.2125 -5.2890 -5.2890 -5.1936 -5.1936 -2.0637 -2.0637 0.4969 0.4969 3.0591 3.0591 5.0318 5.0318 5.6343 5.6343 6.1035 6.1035 6.1979 6.1979 9.0200 9.0200 9.0846 9.0846 9.9703 9.9703 10.5283 10.5283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2859 0.2482 ( 6377 PWs) bands (ev): -68.5177 -68.5177 -68.5170 -68.5170 -35.4598 -35.4598 -35.4560 -35.4560 -35.1755 -35.1755 -35.1691 -35.1691 -35.1685 -35.1685 -35.1672 -35.1672 -20.5022 -20.5022 -7.2246 -7.2246 -5.3511 -5.3511 -5.1688 -5.1688 -1.8840 -1.8840 0.3580 0.3580 3.1197 3.1197 5.0661 5.0661 5.1939 5.1939 6.1097 6.1097 6.3650 6.3650 8.6178 8.6178 9.0091 9.0091 10.2322 10.2322 10.8073 10.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2859 0.4964 ( 6373 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4586 -35.4586 -35.4571 -35.4571 -35.1737 -35.1737 -35.1712 -35.1712 -35.1680 -35.1680 -35.1674 -35.1674 -20.4987 -20.4987 -7.2453 -7.2453 -5.4066 -5.4066 -5.1757 -5.1757 -1.5626 -1.5626 0.1177 0.1177 3.1042 3.1042 4.9293 4.9293 5.0688 5.0688 5.7620 5.7620 6.6891 6.6891 8.8601 8.8601 9.3929 9.3929 9.6611 9.6611 9.7742 9.7742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2859 0.7446 ( 6375 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4582 -35.4582 -35.4576 -35.4576 -35.1737 -35.1737 -35.1727 -35.1727 -35.1672 -35.1672 -35.1668 -35.1668 -20.4953 -20.4953 -7.2536 -7.2536 -5.3857 -5.3857 -5.2263 -5.2263 -1.4653 -1.4653 -0.0285 -0.0285 3.3758 3.3758 4.8091 4.8091 5.2769 5.2769 5.3320 5.3320 6.4018 6.4018 8.3573 8.3573 9.0760 9.0760 9.4076 9.4076 10.5489 10.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2859-0.9929 ( 6382 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4587 -35.4587 -35.4572 -35.4572 -35.1747 -35.1747 -35.1725 -35.1725 -35.1671 -35.1671 -35.1661 -35.1661 -20.4940 -20.4940 -7.2534 -7.2534 -5.3222 -5.3222 -5.2929 -5.2929 -1.5056 -1.5056 -0.0679 -0.0679 4.1482 4.1482 4.4168 4.4168 4.8052 4.8052 5.4095 5.4095 6.1826 6.1826 7.8993 7.8993 8.9494 8.9494 9.8519 9.8519 11.3224 11.3224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1888 0.3310 ( 6393 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4595 -35.4595 -35.4563 -35.4563 -35.1749 -35.1749 -35.1696 -35.1696 -35.1684 -35.1684 -35.1674 -35.1674 -20.5011 -20.5011 -7.2336 -7.2336 -5.3808 -5.3808 -5.1678 -5.1678 -1.6935 -1.6935 0.0759 0.0759 3.5530 3.5530 4.2852 4.2852 5.8213 5.8213 5.9701 5.9701 6.8846 6.8846 8.0449 8.0449 9.1896 9.1896 9.4552 9.4552 10.1014 10.1014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1888 0.5792 ( 6381 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4583 -35.4583 -35.4575 -35.4575 -35.1733 -35.1733 -35.1721 -35.1721 -35.1676 -35.1676 -35.1674 -35.1674 -20.4974 -20.4974 -7.2502 -7.2502 -5.4095 -5.4095 -5.1887 -5.1887 -1.4662 -1.4662 -0.0226 -0.0226 3.4489 3.4489 4.1552 4.1552 5.5776 5.5776 5.9690 5.9690 6.6359 6.6359 7.8945 7.8945 9.2943 9.2943 9.8733 9.8733 10.0411 10.0411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1888 0.8274 ( 6371 PWs) bands (ev): -68.5174 -68.5174 -68.5172 -68.5172 -35.4585 -35.4585 -35.4574 -35.4574 -35.1742 -35.1742 -35.1726 -35.1726 -35.1671 -35.1671 -35.1664 -35.1664 -20.4946 -20.4946 -7.2532 -7.2532 -5.3640 -5.3640 -5.2481 -5.2481 -1.5088 -1.5088 0.0004 0.0004 3.7655 3.7655 4.2623 4.2623 5.0643 5.0643 5.8341 5.8341 6.1061 6.1061 7.5814 7.5814 9.7560 9.7560 10.0103 10.0103 10.8388 10.8388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1888 1.0756 ( 6386 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4587 -35.4587 -35.4572 -35.4572 -35.1746 -35.1746 -35.1726 -35.1726 -35.1671 -35.1671 -35.1661 -35.1661 -20.4942 -20.4942 -7.2529 -7.2529 -5.3398 -5.3398 -5.2723 -5.2723 -1.5358 -1.5358 0.0126 0.0126 3.9751 3.9751 4.2795 4.2795 4.7886 4.7886 5.8072 5.8072 6.0659 6.0659 7.5118 7.5118 9.7728 9.7728 10.1624 10.1624 11.0235 11.0235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1888-0.6619 ( 6380 PWs) bands (ev): -68.5173 -68.5173 -68.5173 -68.5173 -35.4579 -35.4579 -35.4579 -35.4579 -35.1730 -35.1730 -35.1729 -35.1729 -35.1673 -35.1673 -35.1672 -35.1672 -20.4963 -20.4963 -7.2525 -7.2525 -5.4015 -5.4015 -5.2049 -5.2049 -1.4573 -1.4573 -0.0248 -0.0248 3.4889 3.4889 4.1844 4.1844 5.4916 5.4916 5.9274 5.9274 6.3952 6.3952 7.7589 7.7589 9.5770 9.5770 9.9471 9.9471 10.2327 10.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1888-0.4137 ( 6388 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4591 -35.4591 -35.4567 -35.4567 -35.1743 -35.1743 -35.1703 -35.1703 -35.1682 -35.1682 -35.1675 -35.1675 -20.4999 -20.4999 -7.2404 -7.2404 -5.3988 -5.3988 -5.1697 -5.1697 -1.5925 -1.5925 0.0318 0.0318 3.5125 3.5125 4.1830 4.1830 5.7306 5.7306 5.9916 5.9916 6.9231 6.9231 8.0536 8.0536 9.0595 9.0595 9.5957 9.5957 9.9192 9.9192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1888-0.1655 ( 6365 PWs) bands (ev): -68.5177 -68.5177 -68.5169 -68.5169 -35.4600 -35.4600 -35.4557 -35.4557 -35.1759 -35.1759 -35.1689 -35.1689 -35.1685 -35.1685 -35.1669 -35.1669 -20.5029 -20.5029 -7.2207 -7.2207 -5.3312 -5.3312 -5.1790 -5.1790 -1.8861 -1.8861 0.1594 0.1594 3.5850 3.5850 4.6544 4.6544 5.5746 5.5746 6.1868 6.1868 6.7232 6.7232 8.2078 8.2078 9.0656 9.0656 9.6291 9.6291 10.7210 10.7211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1888 0.0827 ( 6373 PWs) bands (ev): -68.5178 -68.5178 -68.5169 -68.5169 -35.4602 -35.4602 -35.4555 -35.4555 -35.1762 -35.1762 -35.1688 -35.1688 -35.1685 -35.1685 -35.1667 -35.1667 -20.5034 -20.5034 -7.2166 -7.2166 -5.3092 -5.3092 -5.1886 -5.1886 -1.9457 -1.9457 0.1850 0.1850 3.5925 3.5925 4.8564 4.8564 5.3731 5.3731 6.2936 6.2936 6.6669 6.6669 8.3586 8.3586 8.9845 8.9845 9.6780 9.6780 10.6590 10.6590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0028 0.4964 ( 6381 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4592 -35.4592 -35.4565 -35.4565 -35.1749 -35.1749 -35.1707 -35.1707 -35.1679 -35.1679 -35.1667 -35.1667 -20.4987 -20.4987 -7.2401 -7.2401 -5.3618 -5.3618 -5.2147 -5.2147 -1.5963 -1.5963 -0.0354 -0.0354 3.9193 3.9193 4.1573 4.1573 5.2161 5.2161 6.2072 6.2072 6.6751 6.6751 7.7507 7.7507 9.3195 9.3195 9.9021 9.9021 10.4699 10.4699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0028 0.7446 ( 6378 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4582 -35.4582 -35.4577 -35.4577 -35.1741 -35.1741 -35.1733 -35.1733 -35.1666 -35.1666 -35.1664 -35.1664 -20.4930 -20.4930 -7.2566 -7.2566 -5.3563 -5.3563 -5.2610 -5.2610 -1.5595 -1.5595 0.1409 0.1409 3.7385 3.7385 4.0283 4.0283 5.1136 5.1136 5.6680 5.6680 5.9207 5.9207 7.5105 7.5105 10.1742 10.1742 10.3476 10.3476 10.5408 10.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0028 0.9929 ( 6394 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4582 -35.4582 -35.4578 -35.4578 -35.1744 -35.1744 -35.1739 -35.1739 -35.1662 -35.1662 -35.1659 -35.1659 -20.4907 -20.4907 -7.2607 -7.2607 -5.3264 -5.3264 -5.2951 -5.2951 -1.6293 -1.6293 0.2786 0.2786 3.8150 3.8150 3.8955 3.8955 4.8445 4.8445 5.6286 5.6286 5.8065 5.8065 7.2730 7.2730 10.4372 10.4372 10.5068 10.5068 10.7858 10.7858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0028-0.2482 ( 6378 PWs) bands (ev): -68.5178 -68.5178 -68.5169 -68.5169 -35.4603 -35.4603 -35.4554 -35.4554 -35.1764 -35.1764 -35.1686 -35.1686 -35.1681 -35.1681 -35.1670 -35.1670 -20.5045 -20.5045 -7.2147 -7.2147 -5.3242 -5.3242 -5.1640 -5.1640 -1.8892 -1.8892 -0.0836 -0.0836 4.0836 4.0836 4.7197 4.7197 5.7078 5.7078 6.5645 6.5645 7.1050 7.1050 7.7334 7.7334 8.6691 8.6691 9.6298 9.6298 10.3900 10.3901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0028 0.0000 ( 6380 PWs) bands (ev): -68.5179 -68.5179 -68.5168 -68.5168 -35.4608 -35.4608 -35.4549 -35.4549 -35.1772 -35.1772 -35.1688 -35.1688 -35.1674 -35.1674 -35.1668 -35.1668 -20.5070 -20.5070 -7.2017 -7.2017 -5.2998 -5.2998 -5.1341 -5.1341 -2.0662 -2.0662 -0.0911 -0.0911 4.1597 4.1597 5.4426 5.4426 5.5715 5.5715 6.9248 6.9248 7.0778 7.0778 7.7796 7.7796 7.9335 7.9335 10.0821 10.0822 10.2812 10.2812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1943 0.6619 ( 6392 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4588 -35.4588 -35.4572 -35.4572 -35.1748 -35.1748 -35.1725 -35.1725 -35.1670 -35.1670 -35.1662 -35.1662 -20.4940 -20.4940 -7.2527 -7.2527 -5.3251 -5.3251 -5.2869 -5.2869 -1.5462 -1.5462 0.0171 0.0171 4.1305 4.1305 4.2473 4.2473 4.6467 4.6467 5.7973 5.7973 6.0565 6.0565 7.4834 7.4834 9.7741 9.7741 10.2416 10.2416 11.2240 11.2240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0217 0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1943 0.9101 ( 6398 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4581 -35.4581 -35.4580 -35.4580 -35.1744 -35.1744 -35.1742 -35.1742 -35.1659 -35.1659 -35.1659 -35.1659 -20.4898 -20.4898 -7.2627 -7.2627 -5.3277 -5.3277 -5.2950 -5.2950 -1.6532 -1.6532 0.3337 0.3337 3.8075 3.8075 3.8855 3.8855 4.6541 4.6541 5.6485 5.6485 5.8348 5.8348 7.2705 7.2705 10.1250 10.1250 10.3995 10.3995 11.1923 11.1923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1943 1.1583 ( 6397 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4582 -35.4582 -35.4578 -35.4578 -35.1745 -35.1745 -35.1738 -35.1738 -35.1661 -35.1661 -35.1660 -35.1660 -20.4907 -20.4907 -7.2609 -7.2609 -5.3259 -5.3259 -5.2964 -5.2964 -1.6205 -1.6205 0.2512 0.2512 3.9094 3.9094 3.9511 3.9511 4.7017 4.7017 5.5589 5.5589 5.8768 5.8768 7.3664 7.3664 10.0696 10.0696 10.3656 10.3656 11.0384 11.0384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1943 1.4065 ( 6386 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4591 -35.4591 -35.4568 -35.4568 -35.1750 -35.1750 -35.1716 -35.1716 -35.1674 -35.1674 -35.1663 -35.1663 -20.4963 -20.4963 -7.2462 -7.2462 -5.3259 -5.3259 -5.2721 -5.2721 -1.5391 -1.5391 -0.0936 -0.0936 4.2808 4.2808 4.4017 4.4017 4.5768 4.5768 6.1523 6.1523 6.2004 6.2004 7.5121 7.5121 9.5704 9.5704 10.0657 10.0657 10.9515 10.9515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1943-0.3310 ( 6390 PWs) bands (ev): -68.5178 -68.5178 -68.5169 -68.5169 -35.4602 -35.4602 -35.4555 -35.4555 -35.1763 -35.1763 -35.1687 -35.1687 -35.1685 -35.1685 -35.1667 -35.1667 -20.5034 -20.5034 -7.2204 -7.2204 -5.3200 -5.3200 -5.1942 -5.1942 -1.7280 -1.7280 -0.3099 -0.3099 4.6144 4.6144 4.8960 4.8960 5.0002 5.0002 6.7521 6.7521 7.1944 7.1944 7.7501 7.7501 8.6127 8.6127 9.4143 9.4143 9.8508 9.8508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1943-0.0827 ( 6369 PWs) bands (ev): -68.5179 -68.5179 -68.5168 -68.5168 -35.4609 -35.4609 -35.4547 -35.4547 -35.1774 -35.1774 -35.1688 -35.1688 -35.1669 -35.1669 -35.1669 -35.1669 -20.5078 -20.5078 -7.2009 -7.2009 -5.3111 -5.3111 -5.1151 -5.1151 -1.9767 -1.9767 -0.3963 -0.3963 4.8471 4.8471 5.6035 5.6035 5.7329 5.7329 7.1907 7.1907 7.2534 7.2534 7.4339 7.4339 7.6071 7.6071 9.2322 9.2322 10.4596 10.4604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4574 0.4574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1943 0.1655 ( 6364 PWs) bands (ev): -68.5179 -68.5179 -68.5168 -68.5168 -35.4608 -35.4608 -35.4549 -35.4549 -35.1772 -35.1772 -35.1687 -35.1687 -35.1673 -35.1673 -35.1668 -35.1668 -20.5069 -20.5069 -7.2053 -7.2053 -5.3132 -5.3132 -5.1347 -5.1347 -1.9161 -1.9161 -0.3791 -0.3791 4.7861 4.7861 5.3927 5.3927 5.5152 5.5152 7.1421 7.1421 7.2610 7.2610 7.6574 7.6574 7.7683 7.7683 9.2805 9.2805 10.3095 10.3095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1943 0.4137 ( 6381 PWs) bands (ev): -68.5177 -68.5177 -68.5170 -68.5170 -35.4599 -35.4599 -35.4559 -35.4559 -35.1758 -35.1758 -35.1696 -35.1696 -35.1682 -35.1682 -35.1665 -35.1665 -20.5011 -20.5011 -7.2295 -7.2295 -5.3232 -5.3232 -5.2247 -5.2247 -1.6358 -1.6358 -0.2560 -0.2560 4.5428 4.5428 4.6684 4.6684 4.7816 4.7816 6.5433 6.5433 6.9582 6.9582 7.6472 7.6472 9.1517 9.1517 9.3512 9.3512 10.0887 10.0887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7634-0.1655 ( 6377 PWs) bands (ev): -68.5173 -68.5173 -68.5173 -68.5173 -35.4580 -35.4580 -35.4580 -35.4580 -35.1740 -35.1740 -35.1739 -35.1739 -35.1663 -35.1663 -35.1662 -35.1662 -20.4917 -20.4917 -7.2590 -7.2590 -5.3447 -5.3447 -5.2758 -5.2758 -1.5977 -1.5977 0.2339 0.2339 3.5961 3.5961 4.0851 4.0851 4.9509 4.9509 5.5208 5.5208 5.9813 5.9813 7.9114 7.9114 9.4297 9.4297 9.7723 9.7723 11.4227 11.4227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7634 0.0827 ( 6386 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4582 -35.4582 -35.4578 -35.4578 -35.1743 -35.1743 -35.1739 -35.1739 -35.1662 -35.1662 -35.1660 -35.1660 -20.4910 -20.4910 -7.2600 -7.2600 -5.3331 -5.3331 -5.2872 -5.2872 -1.6382 -1.6382 0.3281 0.3281 3.5782 3.5782 3.8961 3.8961 4.9092 4.9092 5.6334 5.6334 5.9161 5.9161 7.9090 7.9090 9.3942 9.3942 9.8241 9.8241 11.5910 11.5910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7634 0.3310 ( 6380 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4585 -35.4585 -35.4574 -35.4574 -35.1743 -35.1743 -35.1725 -35.1725 -35.1670 -35.1670 -35.1665 -35.1665 -20.4946 -20.4946 -7.2536 -7.2536 -5.3643 -5.3643 -5.2494 -5.2494 -1.4882 -1.4882 -0.0390 -0.0390 3.6596 3.6596 4.6006 4.6006 5.0135 5.0135 5.5601 5.5601 6.2374 6.2374 7.8628 7.8628 9.3121 9.3121 9.6877 9.6877 10.9278 10.9278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7634 0.5792 ( 6394 PWs) bands (ev): -68.5177 -68.5177 -68.5170 -68.5170 -35.4596 -35.4596 -35.4561 -35.4561 -35.1754 -35.1754 -35.1697 -35.1697 -35.1682 -35.1682 -35.1669 -35.1669 -20.5007 -20.5007 -7.2350 -7.2350 -5.3602 -5.3602 -5.2028 -5.2028 -1.4861 -1.4861 -0.3931 -0.3931 3.8718 3.8718 5.2081 5.2081 5.2678 5.2678 6.3280 6.3280 7.1035 7.1035 7.9144 7.9144 8.9403 8.9403 9.3221 9.3221 9.6795 9.6795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7634-1.1583 ( 6373 PWs) bands (ev): -68.5179 -68.5179 -68.5168 -68.5168 -35.4606 -35.4606 -35.4551 -35.4551 -35.1768 -35.1768 -35.1687 -35.1687 -35.1676 -35.1676 -35.1671 -35.1671 -20.5057 -20.5057 -7.2134 -7.2134 -5.3310 -5.3310 -5.1510 -5.1510 -1.7059 -1.7059 -0.5691 -0.5691 4.5819 4.5819 5.6100 5.6100 5.7094 5.7094 6.7985 6.7985 7.5160 7.5160 7.6786 7.6786 8.2411 8.2411 8.7005 8.7005 9.8674 9.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7634-0.9101 ( 6379 PWs) bands (ev): -68.5179 -68.5179 -68.5168 -68.5168 -35.4607 -35.4607 -35.4550 -35.4550 -35.1771 -35.1771 -35.1687 -35.1687 -35.1674 -35.1674 -35.1669 -35.1669 -20.5065 -20.5065 -7.2093 -7.2093 -5.3248 -5.3248 -5.1396 -5.1396 -1.7586 -1.7586 -0.5931 -0.5931 4.8981 4.8981 5.5536 5.5536 5.7396 5.7396 6.9769 6.9769 7.4129 7.4129 7.6169 7.6169 8.0107 8.0107 8.5764 8.5764 10.0556 10.0556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7975 0.7975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7634-0.6619 ( 6390 PWs) bands (ev): -68.5178 -68.5178 -68.5169 -68.5169 -35.4600 -35.4600 -35.4557 -35.4557 -35.1759 -35.1759 -35.1689 -35.1689 -35.1685 -35.1685 -35.1670 -35.1670 -20.5026 -20.5026 -7.2271 -7.2271 -5.3507 -5.3507 -5.1850 -5.1850 -1.5516 -1.5516 -0.4704 -0.4704 4.0483 4.0483 5.3820 5.3820 5.4352 5.4352 6.5243 6.5243 7.3966 7.3966 7.8984 7.8984 8.6754 8.6754 9.3362 9.3362 9.4009 9.4009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9290 0.9290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7634-0.4137 ( 6384 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4589 -35.4589 -35.4570 -35.4570 -35.1746 -35.1746 -35.1717 -35.1717 -35.1675 -35.1675 -35.1666 -35.1666 -20.4965 -20.4965 -7.2488 -7.2488 -5.3681 -5.3681 -5.2350 -5.2350 -1.4530 -1.4530 -0.1754 -0.1754 3.6981 3.6981 4.8221 4.8221 5.0498 5.0498 5.8030 5.8030 6.4575 6.4575 7.8497 7.8497 9.1615 9.1615 9.6831 9.6831 10.3570 10.3571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5718-0.0000 ( 6403 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4588 -35.4588 -35.4572 -35.4572 -35.1747 -35.1747 -35.1726 -35.1726 -35.1671 -35.1671 -35.1661 -35.1661 -20.4941 -20.4941 -7.2505 -7.2505 -5.3237 -5.3237 -5.2792 -5.2792 -1.6746 -1.6746 0.3822 0.3822 3.1924 3.1924 4.0739 4.0739 5.2207 5.2207 5.7389 5.7389 6.0935 6.0935 8.8050 8.8050 9.2503 9.2503 9.5681 9.5681 10.6742 10.6742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5718 0.2482 ( 6384 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4582 -35.4582 -35.4576 -35.4576 -35.1736 -35.1736 -35.1728 -35.1728 -35.1672 -35.1672 -35.1668 -35.1668 -20.4954 -20.4954 -7.2524 -7.2524 -5.3837 -5.3837 -5.2232 -5.2232 -1.5409 -1.5409 0.1423 0.1423 3.2115 3.2115 4.5568 4.5568 5.2323 5.2323 5.5245 5.5245 6.3111 6.3111 8.7240 8.7240 9.3194 9.3194 9.4641 9.4641 10.1552 10.1552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5718 0.4964 ( 6386 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4587 -35.4587 -35.4571 -35.4571 -35.1738 -35.1738 -35.1711 -35.1711 -35.1680 -35.1680 -35.1675 -35.1675 -20.4985 -20.4985 -7.2483 -7.2483 -5.4129 -5.4129 -5.1823 -5.1823 -1.3662 -1.3662 -0.2479 -0.2479 3.2424 3.2424 5.3149 5.3149 5.4448 5.4448 5.5503 5.5503 7.2411 7.2411 8.7341 8.7341 8.7988 8.7988 9.2835 9.2835 9.4323 9.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5718 0.7446 ( 6393 PWs) bands (ev): -68.5177 -68.5177 -68.5170 -68.5170 -35.4598 -35.4598 -35.4560 -35.4560 -35.1755 -35.1755 -35.1691 -35.1691 -35.1685 -35.1685 -35.1672 -35.1672 -20.5019 -20.5019 -7.2327 -7.2327 -5.3731 -5.3731 -5.1796 -5.1796 -1.4497 -1.4497 -0.4946 -0.4946 3.7169 3.7169 5.5619 5.5619 5.8604 5.8604 5.9085 5.9085 7.7558 7.7558 8.1390 8.1390 8.7732 8.7732 9.0894 9.0894 9.3733 9.3733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5718-0.9929 ( 6396 PWs) bands (ev): -68.5178 -68.5178 -68.5169 -68.5169 -35.4602 -35.4602 -35.4555 -35.4555 -35.1763 -35.1763 -35.1688 -35.1688 -35.1685 -35.1685 -35.1666 -35.1666 -20.5033 -20.5033 -7.2231 -7.2231 -5.3287 -5.3287 -5.1958 -5.1958 -1.5609 -1.5609 -0.5707 -0.5707 4.5931 4.5931 4.8794 4.8794 5.9992 5.9992 6.4198 6.4198 7.0072 7.0072 8.3990 8.3990 8.4721 8.4721 8.5916 8.5916 9.6724 9.6724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3803 0.1655 ( 6363 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4592 -35.4592 -35.4565 -35.4565 -35.1749 -35.1749 -35.1708 -35.1708 -35.1680 -35.1680 -35.1666 -35.1666 -20.4988 -20.4988 -7.2378 -7.2378 -5.3557 -5.3557 -5.2112 -5.2112 -1.7214 -1.7214 0.2707 0.2707 3.2253 3.2253 4.5427 4.5427 5.2357 5.2357 5.8732 5.8732 6.3623 6.3623 8.9342 8.9342 9.3021 9.3021 10.0022 10.0022 10.2846 10.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3803 0.4137 ( 6388 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4583 -35.4583 -35.4575 -35.4575 -35.1730 -35.1730 -35.1717 -35.1717 -35.1680 -35.1680 -35.1677 -35.1677 -20.4986 -20.4986 -7.2487 -7.2487 -5.4226 -5.4226 -5.1676 -5.1676 -1.4631 -1.4631 -0.0167 -0.0167 3.1709 3.1709 4.5858 4.5858 5.5864 5.5864 5.7064 5.7064 7.0304 7.0304 8.4226 8.4226 9.0183 9.0183 9.6608 9.6608 9.7890 9.7891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3803 0.6619 ( 6379 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4587 -35.4587 -35.4571 -35.4571 -35.1737 -35.1737 -35.1712 -35.1712 -35.1680 -35.1680 -35.1674 -35.1674 -20.4985 -20.4985 -7.2481 -7.2481 -5.4126 -5.4126 -5.1817 -5.1817 -1.3785 -1.3785 -0.2323 -0.2323 3.3083 3.3083 4.8489 4.8489 5.5343 5.5343 5.9305 5.9305 7.1895 7.1895 8.1487 8.1488 9.1369 9.1369 9.3996 9.3996 9.4938 9.4938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3803 0.9101 ( 6393 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4594 -35.4594 -35.4564 -35.4564 -35.1752 -35.1752 -35.1707 -35.1707 -35.1679 -35.1679 -35.1664 -35.1664 -20.4986 -20.4986 -7.2402 -7.2402 -5.3405 -5.3405 -5.2421 -5.2421 -1.4827 -1.4827 -0.3086 -0.3086 4.0768 4.0768 4.7843 4.7843 5.1088 5.1088 6.1568 6.1568 6.5790 6.5790 7.7959 7.7959 9.0232 9.0232 9.5866 9.5866 10.1176 10.1176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3803-0.8274 ( 6388 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4593 -35.4593 -35.4565 -35.4565 -35.1749 -35.1749 -35.1708 -35.1708 -35.1680 -35.1680 -35.1667 -35.1667 -20.4986 -20.4986 -7.2424 -7.2424 -5.3663 -5.3663 -5.2198 -5.2198 -1.4508 -1.4508 -0.2949 -0.2949 3.7602 3.7602 5.0150 5.0150 5.1405 5.1405 6.0827 6.0827 6.7587 6.7587 7.8711 7.8711 9.0340 9.0340 9.6875 9.6875 9.7811 9.7811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3803-0.5792 ( 6385 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4583 -35.4583 -35.4575 -35.4575 -35.1730 -35.1730 -35.1717 -35.1717 -35.1680 -35.1680 -35.1677 -35.1677 -20.4985 -20.4985 -7.2500 -7.2500 -5.4253 -5.4253 -5.1706 -5.1706 -1.3715 -1.3715 -0.1781 -0.1781 3.1970 3.1970 4.7502 4.7502 5.6137 5.6137 5.8306 5.8306 7.3404 7.3404 8.2887 8.2887 8.9779 8.9779 9.3174 9.3174 9.5053 9.5053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3803-0.3310 ( 6376 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4586 -35.4586 -35.4571 -35.4571 -35.1737 -35.1737 -35.1712 -35.1712 -35.1680 -35.1680 -35.1674 -35.1674 -20.4987 -20.4987 -7.2455 -7.2455 -5.4071 -5.4071 -5.1760 -5.1760 -1.5492 -1.5492 0.0829 0.0829 3.2002 3.2002 4.5529 4.5529 5.4522 5.4522 5.7584 5.7584 6.7295 6.7295 8.6053 8.6053 9.1058 9.1058 9.8041 9.8041 9.9654 9.9654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3803-0.0827 ( 6368 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4594 -35.4594 -35.4564 -35.4564 -35.1752 -35.1752 -35.1707 -35.1707 -35.1679 -35.1679 -35.1664 -35.1664 -20.4988 -20.4988 -7.2350 -7.2350 -5.3272 -5.3272 -5.2339 -5.2339 -1.7757 -1.7757 0.3313 0.3313 3.2235 3.2235 4.5086 4.5086 5.2158 5.2158 5.9107 5.9107 6.2929 6.2929 9.0287 9.0287 9.3921 9.3921 10.0969 10.0969 10.2815 10.2816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2832-0.4964 ( 6390 PWs) bands (ev): -68.5173 -68.5173 -68.5173 -68.5173 -35.4579 -35.4579 -35.4579 -35.4579 -35.1723 -35.1723 -35.1723 -35.1723 -35.1679 -35.1679 -35.1679 -35.1679 -20.4986 -20.4986 -7.2503 -7.2503 -5.4292 -5.4292 -5.1652 -5.1652 -1.3894 -1.3894 -0.1409 -0.1409 3.7094 3.7094 3.7730 3.7730 5.6513 5.6513 6.5569 6.5569 7.3737 7.3737 7.4234 7.4234 8.7182 8.7182 9.1933 9.1933 9.7647 9.7647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.6453 0.6453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2832-0.2482 ( 6385 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4590 -35.4590 -35.4568 -35.4568 -35.1744 -35.1744 -35.1709 -35.1709 -35.1680 -35.1680 -35.1670 -35.1670 -20.4986 -20.4986 -7.2435 -7.2435 -5.3884 -5.3884 -5.1942 -5.1942 -1.5310 -1.5310 -0.0675 -0.0675 3.8400 3.8400 3.9977 3.9977 5.4661 5.4661 6.2623 6.2623 6.7849 6.7849 7.6685 7.6685 9.2152 9.2152 9.7729 9.7729 10.1856 10.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2832-0.0000 ( 6366 PWs) bands (ev): -68.5176 -68.5176 -68.5170 -68.5170 -35.4595 -35.4595 -35.4563 -35.4563 -35.1754 -35.1754 -35.1707 -35.1707 -35.1679 -35.1679 -35.1663 -35.1663 -20.4987 -20.4987 -7.2368 -7.2368 -5.3206 -5.3206 -5.2496 -5.2496 -1.6591 -1.6591 -0.0054 -0.0054 4.0191 4.0191 4.4689 4.4689 4.7692 4.7692 6.1843 6.1843 6.5992 6.5992 7.8211 7.8211 9.4236 9.4236 9.8551 9.8551 10.9854 10.9854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4747-0.3310 ( 6380 PWs) bands (ev): -68.5173 -68.5173 -68.5173 -68.5173 -35.4579 -35.4579 -35.4579 -35.4579 -35.1730 -35.1730 -35.1729 -35.1729 -35.1673 -35.1673 -35.1672 -35.1672 -20.4963 -20.4963 -7.2525 -7.2525 -5.4015 -5.4015 -5.2049 -5.2049 -1.4574 -1.4574 -0.0248 -0.0248 3.4895 3.4895 4.1837 4.1837 5.4917 5.4917 5.9262 5.9262 6.3961 6.3961 7.7592 7.7592 9.5774 9.5774 9.9478 9.9479 10.2324 10.2324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4747-0.0827 ( 6377 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4587 -35.4587 -35.4572 -35.4572 -35.1746 -35.1746 -35.1726 -35.1726 -35.1671 -35.1671 -35.1661 -35.1661 -20.4942 -20.4942 -7.2515 -7.2515 -5.3389 -5.3389 -5.2676 -5.2676 -1.6159 -1.6159 0.2159 0.2159 3.5236 3.5236 4.1162 4.1162 5.0894 5.0894 5.8075 5.8075 6.0230 6.0230 7.9116 7.9116 9.7712 9.7712 10.1695 10.1695 11.0116 11.0116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4747 0.1655 ( 6379 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4585 -35.4585 -35.4574 -35.4574 -35.1742 -35.1742 -35.1726 -35.1726 -35.1671 -35.1671 -35.1664 -35.1664 -20.4947 -20.4947 -7.2522 -7.2522 -5.3627 -5.3627 -5.2450 -5.2450 -1.5738 -1.5738 0.1557 0.1557 3.5086 3.5086 4.1528 4.1528 5.1997 5.1997 5.7642 5.7642 6.0996 6.0996 7.8903 7.8903 9.7746 9.7746 10.1104 10.1104 10.7797 10.7797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4747 0.4137 ( 6390 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4583 -35.4583 -35.4575 -35.4575 -35.1733 -35.1733 -35.1721 -35.1721 -35.1676 -35.1676 -35.1674 -35.1674 -20.4974 -20.4974 -7.2509 -7.2509 -5.4108 -5.4108 -5.1904 -5.1904 -1.4181 -1.4181 -0.1130 -0.1130 3.4818 3.4818 4.2373 4.2373 5.5287 5.5287 6.1690 6.1690 6.6879 6.6879 7.6809 7.6809 9.4353 9.4353 9.7449 9.7449 9.8173 9.8173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4747-1.3238 ( 6381 PWs) bands (ev): -68.5176 -68.5176 -68.5170 -68.5170 -35.4594 -35.4594 -35.4563 -35.4563 -35.1749 -35.1749 -35.1696 -35.1696 -35.1684 -35.1684 -35.1674 -35.1674 -20.5009 -20.5009 -7.2369 -7.2369 -5.3887 -5.3887 -5.1732 -5.1732 -1.5113 -1.5113 -0.2659 -0.2659 3.6928 3.6928 4.5807 4.5807 5.6561 5.6561 6.6051 6.6051 7.5057 7.5057 7.6000 7.6000 8.8323 8.8323 9.1923 9.1923 9.5671 9.5671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4747-1.0756 ( 6389 PWs) bands (ev): -68.5178 -68.5178 -68.5169 -68.5169 -35.4602 -35.4602 -35.4556 -35.4556 -35.1762 -35.1762 -35.1688 -35.1688 -35.1685 -35.1685 -35.1667 -35.1667 -20.5032 -20.5032 -7.2217 -7.2217 -5.3271 -5.3271 -5.1910 -5.1910 -1.7102 -1.7102 -0.3075 -0.3075 4.4242 4.4242 4.8676 4.8676 5.1933 5.1933 6.7329 6.7329 7.2305 7.2305 7.7022 7.7022 8.6950 8.6950 9.3757 9.3757 9.8498 9.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4747-0.8274 ( 6385 PWs) bands (ev): -68.5177 -68.5177 -68.5169 -68.5169 -35.4600 -35.4600 -35.4557 -35.4557 -35.1759 -35.1759 -35.1689 -35.1689 -35.1685 -35.1685 -35.1669 -35.1669 -20.5027 -20.5027 -7.2254 -7.2254 -5.3456 -5.3456 -5.1834 -5.1834 -1.6602 -1.6602 -0.2999 -0.2999 4.1420 4.1420 4.7977 4.7977 5.4561 5.4561 6.6876 6.6876 7.3202 7.3202 7.6347 7.6347 8.8033 8.8033 9.2997 9.2997 9.8802 9.8802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4747-0.5792 ( 6381 PWs) bands (ev): -68.5176 -68.5176 -68.5171 -68.5171 -35.4590 -35.4590 -35.4567 -35.4567 -35.1743 -35.1743 -35.1703 -35.1703 -35.1682 -35.1682 -35.1675 -35.1675 -20.4998 -20.4998 -7.2428 -7.2428 -5.4041 -5.4041 -5.1743 -5.1743 -1.4470 -1.4470 -0.2334 -0.2334 3.5621 3.5621 4.4548 4.4548 5.6141 5.6141 6.5192 6.5192 7.4045 7.4045 7.5964 7.5964 8.9435 8.9435 9.2630 9.2630 9.4761 9.4761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8795 0.8795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6662-0.1655 ( 6377 PWs) bands (ev): -68.5173 -68.5173 -68.5173 -68.5173 -35.4580 -35.4580 -35.4580 -35.4580 -35.1740 -35.1740 -35.1739 -35.1739 -35.1663 -35.1663 -35.1662 -35.1662 -20.4917 -20.4917 -7.2590 -7.2590 -5.3447 -5.3447 -5.2758 -5.2758 -1.5977 -1.5977 0.2339 0.2339 3.5961 3.5961 4.0851 4.0851 4.9509 4.9509 5.5208 5.5208 5.9813 5.9813 7.9114 7.9114 9.4297 9.4297 9.7723 9.7723 11.4227 11.4227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6662 0.0827 ( 6386 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4582 -35.4582 -35.4578 -35.4578 -35.1743 -35.1743 -35.1739 -35.1739 -35.1662 -35.1662 -35.1660 -35.1660 -20.4910 -20.4910 -7.2600 -7.2600 -5.3331 -5.3331 -5.2872 -5.2872 -1.6382 -1.6382 0.3281 0.3281 3.5782 3.5782 3.8961 3.8961 4.9092 4.9092 5.6334 5.6334 5.9161 5.9161 7.9090 7.9090 9.3942 9.3942 9.8241 9.8241 11.5910 11.5910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6662 0.3310 ( 6380 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4585 -35.4585 -35.4574 -35.4574 -35.1743 -35.1743 -35.1725 -35.1725 -35.1670 -35.1670 -35.1665 -35.1665 -20.4946 -20.4946 -7.2536 -7.2536 -5.3643 -5.3643 -5.2494 -5.2494 -1.4882 -1.4882 -0.0390 -0.0390 3.6596 3.6596 4.6006 4.6006 5.0135 5.0135 5.5601 5.5601 6.2374 6.2374 7.8628 7.8628 9.3121 9.3121 9.6877 9.6877 10.9279 10.9279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6662 0.5792 ( 6394 PWs) bands (ev): -68.5177 -68.5177 -68.5170 -68.5170 -35.4596 -35.4596 -35.4561 -35.4561 -35.1754 -35.1754 -35.1697 -35.1697 -35.1682 -35.1682 -35.1669 -35.1669 -20.5007 -20.5007 -7.2350 -7.2350 -5.3602 -5.3602 -5.2028 -5.2028 -1.4861 -1.4861 -0.3931 -0.3931 3.8718 3.8718 5.2081 5.2081 5.2678 5.2678 6.3280 6.3280 7.1035 7.1035 7.9144 7.9144 8.9403 8.9403 9.3221 9.3221 9.6794 9.6795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6662-1.1583 ( 6373 PWs) bands (ev): -68.5179 -68.5179 -68.5168 -68.5168 -35.4606 -35.4606 -35.4551 -35.4551 -35.1768 -35.1768 -35.1687 -35.1687 -35.1676 -35.1676 -35.1671 -35.1671 -20.5057 -20.5057 -7.2134 -7.2134 -5.3310 -5.3310 -5.1510 -5.1510 -1.7059 -1.7059 -0.5691 -0.5691 4.5819 4.5819 5.6100 5.6100 5.7094 5.7094 6.7985 6.7985 7.5160 7.5160 7.6786 7.6786 8.2411 8.2411 8.7005 8.7005 9.8674 9.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6662-0.9101 ( 6379 PWs) bands (ev): -68.5179 -68.5179 -68.5168 -68.5168 -35.4607 -35.4607 -35.4550 -35.4550 -35.1771 -35.1771 -35.1687 -35.1687 -35.1674 -35.1674 -35.1669 -35.1669 -20.5065 -20.5065 -7.2093 -7.2093 -5.3248 -5.3248 -5.1396 -5.1396 -1.7586 -1.7586 -0.5931 -0.5931 4.8981 4.8981 5.5536 5.5536 5.7396 5.7396 6.9769 6.9769 7.4129 7.4129 7.6169 7.6169 8.0107 8.0107 8.5764 8.5764 10.0556 10.0556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7975 0.7975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6662-0.6619 ( 6390 PWs) bands (ev): -68.5178 -68.5178 -68.5169 -68.5169 -35.4600 -35.4600 -35.4557 -35.4557 -35.1759 -35.1759 -35.1689 -35.1689 -35.1685 -35.1685 -35.1670 -35.1670 -20.5026 -20.5026 -7.2271 -7.2271 -5.3507 -5.3507 -5.1850 -5.1850 -1.5516 -1.5516 -0.4704 -0.4704 4.0483 4.0483 5.3820 5.3820 5.4352 5.4352 6.5243 6.5243 7.3966 7.3966 7.8984 7.8984 8.6754 8.6754 9.3362 9.3362 9.4009 9.4009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9290 0.9290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6662-0.4137 ( 6384 PWs) bands (ev): -68.5175 -68.5175 -68.5172 -68.5172 -35.4589 -35.4589 -35.4570 -35.4570 -35.1746 -35.1746 -35.1717 -35.1717 -35.1675 -35.1675 -35.1666 -35.1666 -20.4965 -20.4965 -7.2488 -7.2488 -5.3681 -5.3681 -5.2350 -5.2350 -1.4530 -1.4530 -0.1754 -0.1754 3.6981 3.6981 4.8221 4.8221 5.0498 5.0498 5.8030 5.8030 6.4575 6.4575 7.8497 7.8497 9.1615 9.1615 9.6831 9.6831 10.3570 10.3571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2915-0.9929 ( 6376 PWs) bands (ev): -68.5173 -68.5173 -68.5173 -68.5173 -35.4580 -35.4580 -35.4580 -35.4580 -35.1744 -35.1744 -35.1743 -35.1743 -35.1659 -35.1659 -35.1658 -35.1658 -20.4895 -20.4895 -7.2633 -7.2633 -5.3288 -5.3288 -5.2937 -5.2937 -1.6707 -1.6707 0.3853 0.3853 3.7252 3.7252 3.9067 3.9067 4.4776 4.4776 5.6595 5.6595 5.8768 5.8768 8.0723 8.0723 8.9026 8.9026 10.0382 10.0382 11.9413 11.9414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2915-0.7446 ( 6392 PWs) bands (ev): -68.5174 -68.5174 -68.5173 -68.5173 -35.4584 -35.4584 -35.4575 -35.4575 -35.1746 -35.1746 -35.1732 -35.1732 -35.1665 -35.1665 -35.1661 -35.1661 -20.4921 -20.4921 -7.2579 -7.2579 -5.3219 -5.3219 -5.2993 -5.2993 -1.5601 -1.5601 0.0920 0.0920 4.0428 4.0428 4.3800 4.3800 4.4740 4.4740 5.4068 5.4068 6.0512 6.0512 7.9362 7.9362 9.0278 9.0278 9.9264 9.9264 11.7372 11.7372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2915-0.4964 ( 6394 PWs) bands (ev): -68.5176 -68.5176 -68.5170 -68.5170 -35.4595 -35.4595 -35.4563 -35.4563 -35.1754 -35.1754 -35.1706 -35.1706 -35.1679 -35.1679 -35.1664 -35.1664 -20.4986 -20.4986 -7.2399 -7.2399 -5.3288 -5.3288 -5.2541 -5.2541 -1.4649 -1.4649 -0.3604 -0.3604 4.3502 4.3502 4.4554 4.4554 5.6420 5.6420 5.7281 5.7281 6.5494 6.5494 8.0442 8.0442 8.6590 8.6590 9.4468 9.4468 10.5233 10.5234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2915-0.2482 ( 6394 PWs) bands (ev): -68.5179 -68.5179 -68.5168 -68.5168 -35.4605 -35.4605 -35.4552 -35.4552 -35.1768 -35.1768 -35.1687 -35.1687 -35.1679 -35.1679 -35.1668 -35.1668 -20.5052 -20.5052 -7.2152 -7.2152 -5.3276 -5.3276 -5.1637 -5.1637 -1.6400 -1.6400 -0.6415 -0.6415 4.8384 4.8384 5.1328 5.1328 6.1009 6.1009 6.6825 6.6825 7.2454 7.2454 7.9596 7.9596 8.2375 8.2375 8.5665 8.5665 9.7954 9.7956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2915-1.9857 ( 6382 PWs) bands (ev): -68.5179 -68.5179 -68.5168 -68.5168 -35.4610 -35.4610 -35.4547 -35.4547 -35.1775 -35.1775 -35.1688 -35.1688 -35.1670 -35.1670 -35.1668 -35.1668 -20.5080 -20.5080 -7.2033 -7.2033 -5.3244 -5.3244 -5.1091 -5.1091 -1.7889 -1.7889 -0.7290 -0.7290 5.6589 5.6589 5.8100 5.8100 5.8399 5.8399 6.9983 6.9983 7.3723 7.3723 7.6101 7.6101 7.6729 7.6729 7.7188 7.7188 10.7606 10.7607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9873 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4316 ev ! total energy = -339.97791508 Ry Harris-Foulkes estimate = -339.97791508 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -229.59804550 Ry hartree contribution = 119.48076217 Ry xc contribution = -68.79884518 Ry ewald contribution = -161.06171759 Ry smearing contrib. (-TS) = -0.00006899 Ry convergence has been achieved in 7 iterations Writing output data file BaxMgGex2.save init_run : 6.89s CPU 7.07s WALL ( 1 calls) electrons : 185.98s CPU 188.07s WALL ( 1 calls) Called by init_run: wfcinit : 6.42s CPU 6.51s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 157.79s CPU 159.61s WALL ( 8 calls) sum_band : 27.57s CPU 27.82s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 8 calls) v_h : 0.01s CPU 0.01s WALL ( 8 calls) v_xc : 0.10s CPU 0.09s WALL ( 8 calls) newd : 0.44s CPU 0.47s WALL ( 8 calls) mix_rho : 0.05s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.35s WALL ( 2244 calls) cegterg : 154.26s CPU 155.60s WALL ( 1056 calls) Called by sum_band: sum_band:bec : 1.52s CPU 1.54s WALL ( 1056 calls) addusdens : 0.41s CPU 0.43s WALL ( 8 calls) Called by *egterg: h_psi : 125.91s CPU 126.82s WALL ( 4890 calls) s_psi : 2.18s CPU 2.19s WALL ( 4890 calls) g_psi : 0.17s CPU 0.18s WALL ( 3702 calls) cdiaghg : 21.49s CPU 21.96s WALL ( 4626 calls) cegterg:over : 3.12s CPU 3.22s WALL ( 3702 calls) cegterg:upda : 3.18s CPU 3.03s WALL ( 3702 calls) cegterg:last : 0.97s CPU 0.95s WALL ( 1056 calls) cdiaghg:chol : 1.27s CPU 1.29s WALL ( 4626 calls) cdiaghg:inve : 0.68s CPU 0.76s WALL ( 4626 calls) cdiaghg:para : 1.19s CPU 1.19s WALL ( 9252 calls) Called by h_psi: h_psi:vloc : 120.00s CPU 120.90s WALL ( 4890 calls) h_psi:vnl : 5.67s CPU 5.66s WALL ( 4890 calls) add_vuspsi : 2.58s CPU 2.58s WALL ( 4890 calls) General routines calbec : 4.03s CPU 4.03s WALL ( 5946 calls) fft : 0.19s CPU 0.20s WALL ( 242 calls) ffts : 0.02s CPU 0.02s WALL ( 64 calls) fftw : 132.35s CPU 133.28s WALL ( 627276 calls) interpolate : 0.07s CPU 0.08s WALL ( 64 calls) Parallel routines fft_scatter : 41.01s CPU 41.23s WALL ( 627582 calls) PWSCF : 3m21.08s CPU 3m28.57s WALL This run was terminated on: 13:55:35 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=