Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:56:21 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 84 53 15 2389 1167 193 Max 85 54 16 2391 1184 197 Sum 3055 1909 573 86057 42337 7035 bravais-lattice index = 14 lattice parameter (alat) = 14.4431 a.u. unit-cell volume = 886.2577 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 14.443052 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.818880 celldm(5)= 0.818880 celldm(6)= 0.818880 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.818880 0.573964 0.000000 ) a(3) = ( 0.818880 0.258405 0.512505 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.426710 -0.878452 ) b(2) = ( 0.000000 1.742269 -0.878452 ) b(3) = ( 0.000000 0.000000 1.951199 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) F 7.00 18.99840 F( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.3251999), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.6503998), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.9755997), wk = 0.0046296 k( 5) = ( 0.0000000 0.2903782 -0.1464087), wk = 0.0092593 k( 6) = ( 0.0000000 0.2903782 0.1787912), wk = 0.0092593 k( 7) = ( 0.0000000 0.2903782 0.5039912), wk = 0.0092593 k( 8) = ( 0.0000000 0.2903782 -1.1220084), wk = 0.0092593 k( 9) = ( 0.0000000 0.2903782 -0.7968085), wk = 0.0092593 k( 10) = ( 0.0000000 0.2903782 -0.4716086), wk = 0.0092593 k( 11) = ( 0.0000000 0.5807563 -0.2928173), wk = 0.0092593 k( 12) = ( 0.0000000 0.5807563 0.0323826), wk = 0.0092593 k( 13) = ( 0.0000000 0.5807563 0.3575825), wk = 0.0092593 k( 14) = ( 0.0000000 0.5807563 -1.2684170), wk = 0.0092593 k( 15) = ( 0.0000000 0.5807563 -0.9432171), wk = 0.0092593 k( 16) = ( 0.0000000 0.5807563 -0.6180172), wk = 0.0092593 k( 17) = ( 0.0000000 -0.8711345 0.4392260), wk = 0.0046296 k( 18) = ( 0.0000000 -0.8711345 0.7644259), wk = 0.0092593 k( 19) = ( 0.0000000 -0.8711345 1.0896258), wk = 0.0092593 k( 20) = ( 0.0000000 -0.8711345 -0.5363737), wk = 0.0046296 k( 21) = ( 0.1666667 -0.2377850 -0.1464087), wk = 0.0092593 k( 22) = ( 0.1666667 -0.2377850 0.1787912), wk = 0.0092593 k( 23) = ( 0.1666667 -0.2377850 0.5039912), wk = 0.0092593 k( 24) = ( 0.1666667 -0.2377850 -1.1220084), wk = 0.0092593 k( 25) = ( 0.1666667 -0.2377850 -0.7968085), wk = 0.0092593 k( 26) = ( 0.1666667 -0.2377850 -0.4716086), wk = 0.0092593 k( 27) = ( 0.1666667 0.0525932 -0.2928173), wk = 0.0092593 k( 28) = ( 0.1666667 0.0525932 0.0323826), wk = 0.0092593 k( 29) = ( 0.1666667 0.0525932 0.3575825), wk = 0.0092593 k( 30) = ( 0.1666667 0.0525932 -1.2684170), wk = 0.0092593 k( 31) = ( 0.1666667 0.0525932 -0.9432171), wk = 0.0092593 k( 32) = ( 0.1666667 0.0525932 -0.6180172), wk = 0.0092593 k( 33) = ( 0.1666667 0.3429713 -0.4392260), wk = 0.0092593 k( 34) = ( 0.1666667 0.3429713 -0.1140261), wk = 0.0092593 k( 35) = ( 0.1666667 0.3429713 0.2111738), wk = 0.0092593 k( 36) = ( 0.1666667 0.3429713 -1.4148257), wk = 0.0092593 k( 37) = ( 0.1666667 0.3429713 -1.0896258), wk = 0.0092593 k( 38) = ( 0.1666667 0.3429713 -0.7644259), wk = 0.0092593 k( 39) = ( 0.1666667 -1.1089195 0.2928173), wk = 0.0092593 k( 40) = ( 0.1666667 -1.1089195 0.6180172), wk = 0.0092593 k( 41) = ( 0.1666667 -1.1089195 0.9432171), wk = 0.0092593 k( 42) = ( 0.1666667 -1.1089195 -0.6827824), wk = 0.0092593 k( 43) = ( 0.1666667 -1.1089195 -0.3575825), wk = 0.0092593 k( 44) = ( 0.1666667 -1.1089195 -0.0323826), wk = 0.0092593 k( 45) = ( 0.1666667 -0.8185413 0.1464087), wk = 0.0092593 k( 46) = ( 0.1666667 -0.8185413 0.4716086), wk = 0.0092593 k( 47) = ( 0.1666667 -0.8185413 0.7968085), wk = 0.0092593 k( 48) = ( 0.1666667 -0.8185413 -0.8291911), wk = 0.0092593 k( 49) = ( 0.1666667 -0.8185413 -0.5039912), wk = 0.0092593 k( 50) = ( 0.1666667 -0.8185413 -0.1787912), wk = 0.0092593 k( 51) = ( 0.1666667 -0.5281632 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.5281632 0.3251999), wk = 0.0092593 k( 53) = ( 0.1666667 -0.5281632 0.6503998), wk = 0.0092593 k( 54) = ( 0.1666667 -0.5281632 -0.9755997), wk = 0.0092593 k( 55) = ( 0.1666667 -0.5281632 -0.6503998), wk = 0.0092593 k( 56) = ( 0.1666667 -0.5281632 -0.3251999), wk = 0.0092593 k( 57) = ( 0.3333333 -0.4755700 -0.2928173), wk = 0.0092593 k( 58) = ( 0.3333333 -0.4755700 0.0323826), wk = 0.0092593 k( 59) = ( 0.3333333 -0.4755700 0.3575825), wk = 0.0092593 k( 60) = ( 0.3333333 -0.4755700 -1.2684170), wk = 0.0092593 k( 61) = ( 0.3333333 -0.4755700 -0.9432171), wk = 0.0092593 k( 62) = ( 0.3333333 -0.4755700 -0.6180172), wk = 0.0092593 k( 63) = ( 0.3333333 -0.1851918 -0.4392260), wk = 0.0092593 k( 64) = ( 0.3333333 -0.1851918 -0.1140261), wk = 0.0092593 k( 65) = ( 0.3333333 -0.1851918 0.2111738), wk = 0.0092593 k( 66) = ( 0.3333333 -0.1851918 -1.4148257), wk = 0.0092593 k( 67) = ( 0.3333333 -0.1851918 -1.0896258), wk = 0.0092593 k( 68) = ( 0.3333333 -0.1851918 -0.7644259), wk = 0.0092593 k( 69) = ( 0.3333333 0.1051863 -0.5856346), wk = 0.0092593 k( 70) = ( 0.3333333 0.1051863 -0.2604347), wk = 0.0092593 k( 71) = ( 0.3333333 0.1051863 0.0647652), wk = 0.0092593 k( 72) = ( 0.3333333 0.1051863 -1.5612343), wk = 0.0092593 k( 73) = ( 0.3333333 0.1051863 -1.2360344), wk = 0.0092593 k( 74) = ( 0.3333333 0.1051863 -0.9108345), wk = 0.0092593 k( 75) = ( 0.3333333 -1.3467045 0.1464087), wk = 0.0092593 k( 76) = ( 0.3333333 -1.3467045 0.4716086), wk = 0.0092593 k( 77) = ( 0.3333333 -1.3467045 0.7968085), wk = 0.0092593 k( 78) = ( 0.3333333 -1.3467045 -0.8291911), wk = 0.0092593 k( 79) = ( 0.3333333 -1.3467045 -0.5039912), wk = 0.0092593 k( 80) = ( 0.3333333 -1.3467045 -0.1787912), wk = 0.0092593 k( 81) = ( 0.3333333 -1.0563263 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -1.0563263 0.3251999), wk = 0.0092593 k( 83) = ( 0.3333333 -1.0563263 0.6503998), wk = 0.0092593 k( 84) = ( 0.3333333 -1.0563263 -0.9755997), wk = 0.0092593 k( 85) = ( 0.3333333 -1.0563263 -0.6503998), wk = 0.0092593 k( 86) = ( 0.3333333 -1.0563263 -0.3251999), wk = 0.0092593 k( 87) = ( 0.3333333 -0.7659482 -0.1464087), wk = 0.0092593 k( 88) = ( 0.3333333 -0.7659482 0.1787912), wk = 0.0092593 k( 89) = ( 0.3333333 -0.7659482 0.5039912), wk = 0.0092593 k( 90) = ( 0.3333333 -0.7659482 -1.1220084), wk = 0.0092593 k( 91) = ( 0.3333333 -0.7659482 -0.7968085), wk = 0.0092593 k( 92) = ( 0.3333333 -0.7659482 -0.4716086), wk = 0.0092593 k( 93) = ( -0.5000000 0.7133550 0.4392260), wk = 0.0046296 k( 94) = ( -0.5000000 0.7133550 0.7644259), wk = 0.0092593 k( 95) = ( -0.5000000 0.7133550 1.0896258), wk = 0.0092593 k( 96) = ( -0.5000000 0.7133550 -0.5363737), wk = 0.0046296 k( 97) = ( -0.5000000 1.0037332 0.2928173), wk = 0.0092593 k( 98) = ( -0.5000000 1.0037332 0.6180172), wk = 0.0092593 k( 99) = ( -0.5000000 1.0037332 0.9432171), wk = 0.0092593 k( 100) = ( -0.5000000 1.0037332 -0.6827824), wk = 0.0092593 k( 101) = ( -0.5000000 1.0037332 -0.3575825), wk = 0.0092593 k( 102) = ( -0.5000000 1.0037332 -0.0323826), wk = 0.0092593 k( 103) = ( -0.5000000 1.2941113 0.1464087), wk = 0.0092593 k( 104) = ( -0.5000000 1.2941113 0.4716086), wk = 0.0092593 k( 105) = ( -0.5000000 1.2941113 0.7968085), wk = 0.0092593 k( 106) = ( -0.5000000 1.2941113 -0.8291911), wk = 0.0092593 k( 107) = ( -0.5000000 1.2941113 -0.5039912), wk = 0.0092593 k( 108) = ( -0.5000000 1.2941113 -0.1787912), wk = 0.0092593 k( 109) = ( -0.5000000 -0.1577795 0.8784519), wk = 0.0046296 k( 110) = ( -0.5000000 -0.1577795 1.2036518), wk = 0.0092593 k( 111) = ( -0.5000000 -0.1577795 1.5288517), wk = 0.0092593 k( 112) = ( -0.5000000 -0.1577795 -0.0971478), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0092593 k( 26) = ( 0.1666667 -0.0000000 -0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0092593 k( 28) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 29) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 30) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 33) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 35) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 36) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 k( 38) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 k( 57) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.0000000 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0092593 k( 62) = ( 0.3333333 -0.0000000 -0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 64) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 65) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 66) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 67) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 k( 68) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 k( 69) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 70) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 71) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 72) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 73) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 74) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 k( 93) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0046296 k( 94) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 95) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 96) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 97) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0092593 k( 98) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 99) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 100) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 101) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 102) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 103) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 104) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 105) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 106) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 107) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 k( 108) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 86057 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 42337 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 300, 56) NL pseudopotentials 0.23 Mb ( 150, 100) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.02 Mb ( 2391) G-vector shells 0.02 Mb ( 1987) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 300, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.17 Mb ( 100, 2, 56) Arrays for rho mixing 2.97 Mb ( 24300, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 45.99991, renormalised to 46.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 47.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 33.1 secs total energy = -243.26331772 Ry Harris-Foulkes estimate = -243.79739989 Ry estimated scf accuracy < 0.72942303 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 3.5 total cpu time spent up to now is 58.3 secs total energy = -241.87237420 Ry Harris-Foulkes estimate = -244.21862501 Ry estimated scf accuracy < 9.93360674 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 3.1 total cpu time spent up to now is 82.5 secs total energy = -243.57804272 Ry Harris-Foulkes estimate = -243.73062487 Ry estimated scf accuracy < 0.56736277 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 3.0 total cpu time spent up to now is 102.8 secs total energy = -243.61133213 Ry Harris-Foulkes estimate = -243.64570687 Ry estimated scf accuracy < 0.17578632 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 2.0 total cpu time spent up to now is 122.0 secs total energy = -243.59140437 Ry Harris-Foulkes estimate = -243.61862746 Ry estimated scf accuracy < 0.11414141 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 1.1 total cpu time spent up to now is 140.2 secs total energy = -243.58520458 Ry Harris-Foulkes estimate = -243.59539109 Ry estimated scf accuracy < 0.04281773 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-05, avg # of iterations = 1.9 total cpu time spent up to now is 159.3 secs total energy = -243.58091327 Ry Harris-Foulkes estimate = -243.58703203 Ry estimated scf accuracy < 0.01464512 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 3.1 total cpu time spent up to now is 181.0 secs total energy = -243.58260720 Ry Harris-Foulkes estimate = -243.58282473 Ry estimated scf accuracy < 0.00042624 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-07, avg # of iterations = 3.8 total cpu time spent up to now is 205.5 secs total energy = -243.58272106 Ry Harris-Foulkes estimate = -243.58272558 Ry estimated scf accuracy < 0.00001165 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-08, avg # of iterations = 2.4 total cpu time spent up to now is 227.9 secs total energy = -243.58272418 Ry Harris-Foulkes estimate = -243.58272419 Ry estimated scf accuracy < 0.00000025 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-10, avg # of iterations = 2.8 total cpu time spent up to now is 250.7 secs total energy = -243.58272415 Ry Harris-Foulkes estimate = -243.58272423 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 271.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5263 PWs) bands (ev): -28.5181 -28.5181 -28.4354 -28.4354 -20.8752 -20.8752 -20.6737 -20.6737 -19.1219 -19.1219 -15.9694 -15.9694 -13.6312 -13.6312 -8.7245 -8.7245 -8.6987 -8.6987 -8.0266 -8.0266 -7.9931 -7.9931 -5.6653 -5.6653 -5.3273 -5.3273 -4.0943 -4.0943 -4.0685 -4.0685 -3.4295 -3.4295 -2.9930 -2.9930 -2.0528 -2.0528 -2.0183 -2.0183 -1.8044 -1.8044 -1.6502 -1.6502 -1.6131 -1.6131 -0.6227 -0.6227 -0.6020 -0.6020 3.1506 3.1506 3.1589 3.1589 3.1593 3.1593 3.4106 3.4110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3252 ( 5280 PWs) bands (ev): -28.5158 -28.5158 -28.4358 -28.4358 -20.8641 -20.8641 -20.6847 -20.6847 -19.1183 -19.1183 -15.9648 -15.9648 -13.6332 -13.6332 -8.8594 -8.8594 -8.7253 -8.7253 -8.0832 -8.0832 -8.0182 -8.0182 -5.5266 -5.5266 -5.2706 -5.2706 -4.1020 -4.1020 -3.8134 -3.8134 -3.4634 -3.4634 -3.2245 -3.2245 -2.0915 -2.0915 -2.0291 -2.0291 -1.7952 -1.7952 -1.6418 -1.6418 -1.6043 -1.6043 -0.6250 -0.6250 -0.2251 -0.2251 2.3183 2.3183 3.0614 3.0614 3.0917 3.0917 3.6887 3.6887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3340 0.3340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6504 ( 5309 PWs) bands (ev): -28.5110 -28.5110 -28.4369 -28.4369 -20.8364 -20.8364 -20.7123 -20.7123 -19.1110 -19.1110 -15.9556 -15.9556 -13.6372 -13.6372 -9.1134 -9.1134 -8.7555 -8.7555 -8.2076 -8.2076 -8.0462 -8.0462 -5.2541 -5.2541 -5.1398 -5.1398 -4.1403 -4.1403 -3.9673 -3.9673 -3.3974 -3.3974 -2.9742 -2.9742 -2.1480 -2.1480 -2.0263 -2.0263 -1.7734 -1.7734 -1.6096 -1.6096 -1.5625 -1.5625 -0.6604 -0.6604 0.1426 0.1426 1.5696 1.5696 2.8788 2.8788 3.1351 3.1351 4.0468 4.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000-0.9756 ( 5296 PWs) bands (ev): -28.5085 -28.5085 -28.4375 -28.4375 -20.8163 -20.8163 -20.7323 -20.7323 -19.1073 -19.1073 -15.9510 -15.9510 -13.6391 -13.6391 -9.2265 -9.2265 -8.7701 -8.7701 -8.2666 -8.2666 -8.0591 -8.0591 -5.2285 -5.2285 -4.8316 -4.8316 -4.3593 -4.3593 -4.1585 -4.1585 -3.3740 -3.3740 -2.5994 -2.5994 -2.1575 -2.1575 -2.0265 -2.0265 -1.6886 -1.6886 -1.5447 -1.5447 -1.5069 -1.5069 -0.6830 -0.6830 -0.2174 -0.2174 1.6410 1.6410 2.7799 2.7799 3.1853 3.1853 4.1057 4.1057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2215 0.2215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2904-0.1464 ( 5280 PWs) bands (ev): -28.5158 -28.5158 -28.4358 -28.4358 -20.8641 -20.8641 -20.6847 -20.6847 -19.1183 -19.1183 -15.9648 -15.9648 -13.6332 -13.6332 -8.8594 -8.8594 -8.7253 -8.7253 -8.0832 -8.0832 -8.0182 -8.0182 -5.5266 -5.5266 -5.2706 -5.2706 -4.1020 -4.1020 -3.8134 -3.8134 -3.4634 -3.4634 -3.2245 -3.2245 -2.0915 -2.0915 -2.0291 -2.0291 -1.7952 -1.7952 -1.6418 -1.6418 -1.6043 -1.6043 -0.6251 -0.6251 -0.2251 -0.2251 2.3183 2.3183 3.0614 3.0614 3.0917 3.0917 3.6887 3.6887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3340 0.3340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2904 0.1788 ( 5288 PWs) bands (ev): -28.5146 -28.5146 -28.4370 -28.4370 -20.8613 -20.8613 -20.6863 -20.6863 -19.1207 -19.1207 -15.9623 -15.9623 -13.6348 -13.6348 -8.8551 -8.8551 -8.7337 -8.7337 -8.0897 -8.0897 -8.0055 -8.0055 -5.5282 -5.5282 -5.2443 -5.2443 -4.1208 -4.1208 -3.8678 -3.8678 -3.4820 -3.4820 -3.1569 -3.1569 -2.0872 -2.0872 -2.0183 -2.0183 -1.8520 -1.8520 -1.6204 -1.6204 -1.5911 -1.5911 -0.6278 -0.6278 -0.2204 -0.2204 2.3872 2.3872 2.9803 2.9803 3.0947 3.0947 3.6863 3.8477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2616 0.2616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2904 0.5040 ( 5278 PWs) bands (ev): -28.5104 -28.5104 -28.4385 -28.4385 -20.8392 -20.8392 -20.7077 -20.7077 -19.1164 -19.1164 -15.9540 -15.9540 -13.6386 -13.6386 -9.0278 -9.0278 -8.7916 -8.7916 -8.1622 -8.1622 -8.0350 -8.0350 -5.3104 -5.3104 -5.1717 -5.1717 -4.2683 -4.2683 -3.6229 -3.6229 -3.4117 -3.4117 -3.2190 -3.2190 -2.1707 -2.1707 -2.0193 -2.0193 -1.8603 -1.8603 -1.6435 -1.6435 -1.5431 -1.5431 -0.6345 -0.6345 0.2560 0.2560 1.6171 1.6171 2.7240 2.7240 3.5017 3.5017 3.7552 3.7552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2904-1.1220 ( 5302 PWs) bands (ev): -28.5073 -28.5073 -28.4388 -28.4388 -20.8110 -20.8110 -20.7364 -20.7364 -19.1097 -19.1097 -15.9483 -15.9483 -13.6407 -13.6407 -9.1693 -9.1693 -8.8717 -8.8717 -8.2057 -8.2057 -8.0774 -8.0774 -5.1575 -5.1575 -4.9655 -4.9655 -4.5608 -4.5608 -3.6611 -3.6611 -3.3308 -3.3308 -2.8179 -2.8179 -2.2374 -2.2374 -2.0151 -2.0151 -1.8433 -1.8433 -1.6889 -1.6889 -1.5078 -1.5078 -0.4397 -0.4397 0.1680 0.1680 1.1502 1.1502 2.8393 2.8393 3.5037 3.5037 4.0279 4.0279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2904-0.7968 ( 5302 PWs) bands (ev): -28.5085 -28.5085 -28.4375 -28.4375 -20.8163 -20.8163 -20.7322 -20.7322 -19.1074 -19.1074 -15.9508 -15.9508 -13.6391 -13.6391 -9.1681 -9.1681 -8.8698 -8.8698 -8.2118 -8.2118 -8.0778 -8.0778 -5.1639 -5.1639 -4.9508 -4.9508 -4.5716 -4.5716 -3.6359 -3.6359 -3.3720 -3.3720 -2.7821 -2.7821 -2.2385 -2.2385 -2.0322 -2.0322 -1.8244 -1.8244 -1.6925 -1.6925 -1.5023 -1.5023 -0.4662 -0.4662 0.1865 0.1865 1.1428 1.1428 2.8113 2.8113 3.4960 3.4960 3.9994 3.9994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2904-0.4716 ( 5284 PWs) bands (ev): -28.5128 -28.5128 -28.4360 -28.4360 -20.8459 -20.8459 -20.7033 -20.7033 -19.1118 -19.1118 -15.9590 -15.9590 -13.6353 -13.6353 -9.0270 -9.0270 -8.7857 -8.7857 -8.1656 -8.1656 -8.0439 -8.0439 -5.3056 -5.3056 -5.1996 -5.1996 -4.2549 -4.2549 -3.4733 -3.4733 -3.4257 -3.4257 -3.3376 -3.3376 -2.1559 -2.1559 -2.0425 -2.0425 -1.8512 -1.8512 -1.6329 -1.6329 -1.5366 -1.5366 -0.6351 -0.6351 0.2429 0.2429 1.5883 1.5883 2.7148 2.7148 3.4810 3.4810 3.7560 3.7560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.5808-0.2928 ( 5309 PWs) bands (ev): -28.5110 -28.5110 -28.4369 -28.4369 -20.8364 -20.8364 -20.7123 -20.7123 -19.1110 -19.1110 -15.9556 -15.9556 -13.6372 -13.6372 -9.1134 -9.1134 -8.7555 -8.7555 -8.2076 -8.2076 -8.0462 -8.0462 -5.2541 -5.2541 -5.1398 -5.1398 -4.1403 -4.1403 -3.9673 -3.9673 -3.3974 -3.3974 -2.9742 -2.9742 -2.1480 -2.1480 -2.0263 -2.0263 -1.7734 -1.7734 -1.6096 -1.6096 -1.5625 -1.5625 -0.6604 -0.6604 0.1426 0.1426 1.5696 1.5696 2.8788 2.8788 3.1351 3.1351 4.0468 4.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.5808 0.0324 ( 5278 PWs) bands (ev): -28.5104 -28.5104 -28.4385 -28.4385 -20.8392 -20.8392 -20.7077 -20.7077 -19.1164 -19.1164 -15.9540 -15.9540 -13.6386 -13.6386 -9.0278 -9.0278 -8.7916 -8.7916 -8.1622 -8.1622 -8.0350 -8.0350 -5.3104 -5.3104 -5.1717 -5.1717 -4.2683 -4.2683 -3.6229 -3.6229 -3.4117 -3.4117 -3.2190 -3.2190 -2.1707 -2.1707 -2.0193 -2.0193 -1.8603 -1.8603 -1.6435 -1.6435 -1.5431 -1.5431 -0.6345 -0.6345 0.2560 0.2560 1.6171 1.6171 2.7240 2.7240 3.5017 3.5017 3.7552 3.7552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.5808 0.3576 ( 5290 PWs) bands (ev): -28.5072 -28.5072 -28.4408 -28.4408 -20.8246 -20.8246 -20.7205 -20.7205 -19.1182 -19.1182 -15.9477 -15.9477 -13.6420 -13.6420 -9.1024 -9.1024 -8.7802 -8.7802 -8.2300 -8.2300 -8.0059 -8.0059 -5.3126 -5.3126 -4.9846 -4.9846 -4.1973 -4.1973 -4.0780 -4.0780 -3.4423 -3.4423 -2.6996 -2.6996 -2.3008 -2.3008 -1.9816 -1.9816 -1.8872 -1.8872 -1.6543 -1.6543 -1.5567 -1.5567 -0.6656 -0.6656 0.2402 0.2402 1.7108 1.7108 2.8104 2.8104 3.1382 3.1382 3.9399 3.9399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.5808-1.2684 ( 5279 PWs) bands (ev): -28.5045 -28.5045 -28.4416 -28.4416 -20.7977 -20.7977 -20.7473 -20.7473 -19.1146 -19.1146 -15.9430 -15.9430 -13.6440 -13.6440 -9.1549 -9.1549 -8.8966 -8.8966 -8.2275 -8.2275 -8.0426 -8.0426 -5.1860 -5.1860 -4.8833 -4.8833 -4.5870 -4.5870 -3.6631 -3.6631 -3.4018 -3.4018 -2.6514 -2.6514 -2.3729 -2.3729 -2.0109 -2.0109 -1.8895 -1.8895 -1.7335 -1.7335 -1.4849 -1.4849 -0.4425 -0.4425 0.2808 0.2808 1.1477 1.1477 2.9017 2.9017 3.5800 3.5800 3.8295 3.8295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.5808-0.9432 ( 5274 PWs) bands (ev): -28.5053 -28.5053 -28.4398 -28.4398 -20.7863 -20.7863 -20.7604 -20.7604 -19.1092 -19.1092 -15.9445 -15.9445 -13.6424 -13.6424 -9.0894 -9.0894 -9.0561 -9.0561 -8.1584 -8.1584 -8.1208 -8.1208 -4.9859 -4.9859 -4.9515 -4.9515 -4.8110 -4.8110 -3.3838 -3.3838 -3.0661 -3.0661 -3.0310 -3.0310 -2.3771 -2.3771 -2.0373 -2.0373 -1.8729 -1.8729 -1.8098 -1.8098 -1.4726 -1.4726 0.2272 0.2272 0.2413 0.2413 0.3560 0.3560 3.0464 3.0464 3.7726 3.7726 3.9297 3.9297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5808-0.6180 ( 5302 PWs) bands (ev): -28.5085 -28.5085 -28.4375 -28.4375 -20.8163 -20.8163 -20.7322 -20.7322 -19.1074 -19.1074 -15.9508 -15.9508 -13.6391 -13.6391 -9.1681 -9.1681 -8.8698 -8.8698 -8.2118 -8.2118 -8.0778 -8.0778 -5.1639 -5.1639 -4.9508 -4.9508 -4.5716 -4.5716 -3.6359 -3.6359 -3.3720 -3.3720 -2.7821 -2.7821 -2.2385 -2.2385 -2.0322 -2.0322 -1.8244 -1.8244 -1.6925 -1.6925 -1.5023 -1.5023 -0.4662 -0.4662 0.1865 0.1865 1.1428 1.1428 2.8113 2.8113 3.4960 3.4960 3.9994 3.9994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8711 0.4392 ( 5296 PWs) bands (ev): -28.5085 -28.5085 -28.4375 -28.4375 -20.8163 -20.8163 -20.7323 -20.7323 -19.1073 -19.1073 -15.9510 -15.9510 -13.6391 -13.6391 -9.2265 -9.2265 -8.7701 -8.7701 -8.2666 -8.2666 -8.0591 -8.0591 -5.2285 -5.2285 -4.8316 -4.8316 -4.3593 -4.3593 -4.1585 -4.1585 -3.3740 -3.3740 -2.5994 -2.5994 -2.1575 -2.1575 -2.0265 -2.0265 -1.6886 -1.6886 -1.5447 -1.5447 -1.5069 -1.5069 -0.6830 -0.6830 -0.2174 -0.2174 1.6410 1.6410 2.7799 2.7799 3.1853 3.1853 4.1057 4.1057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2215 0.2215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8711 0.7644 ( 5302 PWs) bands (ev): -28.5073 -28.5073 -28.4388 -28.4388 -20.8110 -20.8110 -20.7364 -20.7364 -19.1097 -19.1097 -15.9483 -15.9483 -13.6407 -13.6407 -9.1693 -9.1693 -8.8717 -8.8717 -8.2057 -8.2057 -8.0774 -8.0774 -5.1575 -5.1575 -4.9655 -4.9655 -4.5608 -4.5608 -3.6611 -3.6611 -3.3308 -3.3308 -2.8179 -2.8179 -2.2374 -2.2374 -2.0151 -2.0151 -1.8433 -1.8433 -1.6889 -1.6889 -1.5078 -1.5078 -0.4397 -0.4397 0.1680 0.1680 1.1502 1.1502 2.8393 2.8393 3.5036 3.5036 4.0279 4.0279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8711 1.0896 ( 5279 PWs) bands (ev): -28.5045 -28.5045 -28.4416 -28.4416 -20.7977 -20.7977 -20.7473 -20.7473 -19.1146 -19.1146 -15.9430 -15.9430 -13.6440 -13.6440 -9.1549 -9.1549 -8.8966 -8.8966 -8.2275 -8.2275 -8.0426 -8.0426 -5.1860 -5.1860 -4.8833 -4.8833 -4.5870 -4.5870 -3.6631 -3.6631 -3.4018 -3.4018 -2.6514 -2.6514 -2.3729 -2.3729 -2.0109 -2.0109 -1.8895 -1.8895 -1.7335 -1.7335 -1.4849 -1.4849 -0.4425 -0.4425 0.2808 0.2808 1.1477 1.1477 2.9017 2.9017 3.5800 3.5800 3.8295 3.8295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8711-0.5364 ( 5308 PWs) bands (ev): -28.5031 -28.5031 -28.4431 -28.4431 -20.7881 -20.7881 -20.7558 -20.7558 -19.1171 -19.1171 -15.9403 -15.9403 -13.6456 -13.6456 -9.2126 -9.2126 -8.8026 -8.8026 -8.2971 -8.2971 -8.0053 -8.0053 -5.2447 -5.2447 -4.7197 -4.7197 -4.3512 -4.3512 -4.2350 -4.2350 -3.3698 -3.3698 -2.6286 -2.6286 -2.0841 -2.0841 -1.9793 -1.9793 -1.9579 -1.9579 -1.5578 -1.5578 -1.5352 -1.5352 -0.6880 -0.6880 -0.0017 -0.0017 1.6915 1.6915 2.9510 2.9510 3.1872 3.1872 3.7716 3.7716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2378-0.1464 ( 5280 PWs) bands (ev): -28.5158 -28.5158 -28.4358 -28.4358 -20.8641 -20.8641 -20.6847 -20.6847 -19.1183 -19.1183 -15.9648 -15.9648 -13.6332 -13.6332 -8.8594 -8.8594 -8.7253 -8.7253 -8.0832 -8.0832 -8.0182 -8.0182 -5.5266 -5.5266 -5.2706 -5.2706 -4.1020 -4.1020 -3.8134 -3.8134 -3.4634 -3.4634 -3.2245 -3.2245 -2.0915 -2.0915 -2.0291 -2.0291 -1.7952 -1.7952 -1.6418 -1.6418 -1.6043 -1.6043 -0.6251 -0.6251 -0.2251 -0.2251 2.3183 2.3183 3.0614 3.0614 3.0916 3.0917 3.6887 3.8335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3340 0.3340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2378 0.1788 ( 5288 PWs) bands (ev): -28.5146 -28.5146 -28.4370 -28.4370 -20.8613 -20.8613 -20.6863 -20.6863 -19.1207 -19.1207 -15.9623 -15.9623 -13.6348 -13.6348 -8.8551 -8.8551 -8.7337 -8.7337 -8.0897 -8.0897 -8.0055 -8.0055 -5.5282 -5.5282 -5.2443 -5.2443 -4.1208 -4.1208 -3.8678 -3.8678 -3.4820 -3.4820 -3.1569 -3.1569 -2.0872 -2.0872 -2.0183 -2.0183 -1.8520 -1.8520 -1.6204 -1.6204 -1.5911 -1.5911 -0.6278 -0.6278 -0.2204 -0.2204 2.3872 2.3872 2.9803 2.9803 3.0947 3.0947 3.6863 3.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2617 0.2617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2378 0.5040 ( 5278 PWs) bands (ev): -28.5104 -28.5104 -28.4385 -28.4385 -20.8392 -20.8392 -20.7077 -20.7077 -19.1164 -19.1164 -15.9540 -15.9540 -13.6386 -13.6386 -9.0278 -9.0278 -8.7916 -8.7916 -8.1622 -8.1622 -8.0350 -8.0350 -5.3104 -5.3104 -5.1717 -5.1717 -4.2683 -4.2683 -3.6229 -3.6229 -3.4117 -3.4117 -3.2190 -3.2190 -2.1707 -2.1707 -2.0193 -2.0193 -1.8603 -1.8603 -1.6435 -1.6435 -1.5431 -1.5431 -0.6345 -0.6345 0.2560 0.2560 1.6171 1.6171 2.7240 2.7240 3.5017 3.5017 3.7552 3.7552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2378-1.1220 ( 5302 PWs) bands (ev): -28.5073 -28.5073 -28.4388 -28.4388 -20.8110 -20.8110 -20.7364 -20.7364 -19.1097 -19.1097 -15.9483 -15.9483 -13.6407 -13.6407 -9.1693 -9.1693 -8.8717 -8.8717 -8.2057 -8.2057 -8.0774 -8.0774 -5.1575 -5.1575 -4.9654 -4.9654 -4.5608 -4.5608 -3.6611 -3.6611 -3.3308 -3.3308 -2.8179 -2.8179 -2.2374 -2.2374 -2.0151 -2.0151 -1.8433 -1.8433 -1.6889 -1.6889 -1.5078 -1.5078 -0.4397 -0.4397 0.1680 0.1680 1.1502 1.1502 2.8393 2.8393 3.5037 3.5037 4.0279 4.0279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2378-0.7968 ( 5302 PWs) bands (ev): -28.5085 -28.5085 -28.4375 -28.4375 -20.8163 -20.8163 -20.7322 -20.7322 -19.1074 -19.1074 -15.9508 -15.9508 -13.6391 -13.6391 -9.1681 -9.1681 -8.8698 -8.8698 -8.2118 -8.2118 -8.0778 -8.0778 -5.1639 -5.1639 -4.9508 -4.9508 -4.5716 -4.5716 -3.6359 -3.6359 -3.3720 -3.3720 -2.7821 -2.7821 -2.2385 -2.2385 -2.0322 -2.0322 -1.8244 -1.8244 -1.6925 -1.6925 -1.5023 -1.5023 -0.4662 -0.4662 0.1865 0.1865 1.1428 1.1428 2.8113 2.8113 3.4960 3.4960 3.9994 3.9994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2378-0.4716 ( 5284 PWs) bands (ev): -28.5128 -28.5128 -28.4360 -28.4360 -20.8459 -20.8459 -20.7033 -20.7033 -19.1118 -19.1118 -15.9590 -15.9590 -13.6353 -13.6353 -9.0270 -9.0270 -8.7857 -8.7857 -8.1656 -8.1656 -8.0439 -8.0439 -5.3057 -5.3057 -5.1996 -5.1996 -4.2549 -4.2549 -3.4733 -3.4733 -3.4257 -3.4257 -3.3376 -3.3376 -2.1559 -2.1559 -2.0425 -2.0425 -1.8512 -1.8512 -1.6329 -1.6329 -1.5366 -1.5366 -0.6351 -0.6351 0.2429 0.2429 1.5883 1.5883 2.7148 2.7148 3.4810 3.4810 3.7560 3.7560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0526-0.2928 ( 5288 PWs) bands (ev): -28.5146 -28.5146 -28.4370 -28.4370 -20.8613 -20.8613 -20.6863 -20.6863 -19.1207 -19.1207 -15.9623 -15.9623 -13.6348 -13.6348 -8.8551 -8.8551 -8.7337 -8.7337 -8.0897 -8.0897 -8.0055 -8.0055 -5.5282 -5.5282 -5.2443 -5.2443 -4.1208 -4.1208 -3.8678 -3.8678 -3.4820 -3.4820 -3.1569 -3.1569 -2.0872 -2.0872 -2.0183 -2.0183 -1.8520 -1.8520 -1.6204 -1.6204 -1.5911 -1.5911 -0.6278 -0.6278 -0.2204 -0.2204 2.3872 2.3872 2.9803 2.9803 3.0947 3.0947 3.6863 3.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2617 0.2617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0526 0.0324 ( 5281 PWs) bands (ev): -28.5147 -28.5147 -28.4389 -28.4389 -20.8675 -20.8675 -20.6780 -20.6780 -19.1288 -19.1288 -15.9621 -15.9621 -13.6362 -13.6362 -8.7300 -8.7300 -8.7042 -8.7042 -8.0176 -8.0176 -7.9841 -7.9841 -5.6442 -5.6442 -5.3002 -5.3002 -4.1121 -4.1121 -4.0864 -4.0864 -3.5754 -3.5754 -2.9619 -2.9619 -2.0194 -2.0194 -1.9839 -1.9839 -1.7268 -1.7268 -1.6533 -1.6533 -1.6172 -1.6172 -0.6403 -0.6403 -0.6201 -0.6201 3.1542 3.1542 3.1619 3.1619 3.1638 3.1638 3.4106 3.4106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0526 0.3576 ( 5285 PWs) bands (ev): -28.5110 -28.5110 -28.4408 -28.4408 -20.8527 -20.8527 -20.6915 -20.6915 -19.1276 -19.1276 -15.9549 -15.9549 -13.6399 -13.6399 -8.8684 -8.8684 -8.7293 -8.7293 -8.0668 -8.0668 -8.0106 -8.0106 -5.4918 -5.4918 -5.2579 -5.2579 -4.1194 -4.1194 -3.8187 -3.8187 -3.6770 -3.6770 -3.1214 -3.1214 -2.0686 -2.0686 -1.9835 -1.9835 -1.7658 -1.7658 -1.6430 -1.6430 -1.6080 -1.6080 -0.6523 -0.6523 -0.2128 -0.2128 2.3218 2.3218 3.0959 3.0959 3.1396 3.1396 3.7659 3.7659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1684 0.1684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0526-1.2684 ( 5307 PWs) bands (ev): -28.5072 -28.5072 -28.4408 -28.4408 -20.8246 -20.8246 -20.7206 -20.7206 -19.1180 -19.1180 -15.9481 -15.9481 -13.6422 -13.6422 -9.1167 -9.1167 -8.7610 -8.7610 -8.1991 -8.1991 -8.0370 -8.0370 -5.2357 -5.2357 -5.1406 -5.1406 -4.1583 -4.1583 -4.0042 -4.0042 -3.2979 -3.2979 -3.0846 -3.0846 -2.1446 -2.1446 -1.9932 -1.9932 -1.7929 -1.7929 -1.6030 -1.6030 -1.5621 -1.5621 -0.6820 -0.6820 0.1735 0.1735 1.5866 1.5866 2.9672 2.9672 3.1392 3.1392 3.9544 3.9544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0526-0.9432 ( 5307 PWs) bands (ev): -28.5072 -28.5072 -28.4388 -28.4388 -20.8110 -20.8110 -20.7364 -20.7364 -19.1097 -19.1097 -15.9483 -15.9483 -13.6408 -13.6408 -9.2228 -9.2228 -8.7787 -8.7787 -8.2745 -8.2745 -8.0453 -8.0453 -5.2326 -5.2326 -4.8076 -4.8076 -4.3558 -4.3558 -4.1780 -4.1780 -3.3636 -3.3636 -2.5893 -2.5893 -2.2053 -2.2053 -2.0093 -2.0093 -1.7154 -1.7154 -1.5483 -1.5483 -1.5249 -1.5249 -0.6843 -0.6843 -0.1527 -0.1527 1.6510 1.6510 2.8063 2.8063 3.1858 3.1858 4.0432 4.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0526-0.6180 ( 5298 PWs) bands (ev): -28.5110 -28.5110 -28.4369 -28.4369 -20.8364 -20.8364 -20.7122 -20.7122 -19.1112 -19.1112 -15.9553 -15.9553 -13.6371 -13.6371 -9.1059 -9.1059 -8.7655 -8.7655 -8.2233 -8.2233 -8.0303 -8.0303 -5.2980 -5.2980 -5.0598 -5.0598 -4.1601 -4.1601 -4.0148 -4.0148 -3.4118 -3.4118 -2.8483 -2.8483 -2.2101 -2.2101 -2.0198 -2.0198 -1.8122 -1.8122 -1.6382 -1.6382 -1.5605 -1.5605 -0.6523 -0.6523 0.1773 0.1773 1.6325 1.6325 2.7994 2.7994 3.1346 3.1346 4.0439 4.0439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3430-0.4392 ( 5278 PWs) bands (ev): -28.5104 -28.5104 -28.4385 -28.4385 -20.8392 -20.8392 -20.7077 -20.7077 -19.1164 -19.1164 -15.9540 -15.9540 -13.6386 -13.6386 -9.0278 -9.0278 -8.7916 -8.7916 -8.1622 -8.1622 -8.0350 -8.0350 -5.3104 -5.3104 -5.1717 -5.1717 -4.2683 -4.2683 -3.6229 -3.6229 -3.4117 -3.4117 -3.2190 -3.2190 -2.1707 -2.1707 -2.0193 -2.0193 -1.8603 -1.8603 -1.6435 -1.6435 -1.5431 -1.5431 -0.6345 -0.6345 0.2560 0.2560 1.6171 1.6171 2.7240 2.7240 3.5017 3.5017 3.7552 3.7552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3430-0.1140 ( 5285 PWs) bands (ev): -28.5110 -28.5110 -28.4408 -28.4408 -20.8527 -20.8527 -20.6915 -20.6915 -19.1276 -19.1276 -15.9549 -15.9549 -13.6399 -13.6399 -8.8684 -8.8684 -8.7293 -8.7293 -8.0668 -8.0668 -8.0106 -8.0106 -5.4918 -5.4918 -5.2579 -5.2579 -4.1194 -4.1194 -3.8187 -3.8187 -3.6770 -3.6770 -3.1214 -3.1214 -2.0686 -2.0686 -1.9835 -1.9835 -1.7658 -1.7658 -1.6430 -1.6430 -1.6080 -1.6080 -0.6523 -0.6523 -0.2128 -0.2128 2.3218 2.3218 3.0959 3.0959 3.1396 3.1396 3.7659 3.7660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1684 0.1684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3430 0.2112 ( 5289 PWs) bands (ev): -28.5083 -28.5083 -28.4436 -28.4436 -20.8466 -20.8466 -20.6953 -20.6953 -19.1323 -19.1323 -15.9499 -15.9499 -13.6433 -13.6433 -8.8601 -8.8601 -8.7455 -8.7455 -8.0796 -8.0796 -7.9859 -7.9859 -5.4844 -5.4844 -5.2160 -5.2160 -4.1563 -4.1563 -3.9389 -3.9389 -3.6717 -3.6717 -3.0030 -3.0030 -2.0483 -2.0483 -1.9651 -1.9651 -1.8982 -1.8982 -1.6124 -1.6124 -1.5796 -1.5796 -0.6586 -0.6586 -0.1978 -0.1978 2.4669 2.4669 2.9733 2.9733 3.1024 3.1025 3.6863 3.7916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0632 0.0632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3430-1.4148 ( 5301 PWs) bands (ev): -28.5050 -28.5050 -28.4441 -28.4441 -20.8240 -20.8240 -20.7184 -20.7184 -19.1257 -19.1257 -15.9440 -15.9440 -13.6454 -13.6454 -9.0287 -9.0287 -8.8038 -8.8038 -8.1530 -8.1530 -8.0199 -8.0199 -5.2898 -5.2898 -5.1485 -5.1485 -4.2995 -4.2995 -3.7215 -3.7215 -3.5230 -3.5230 -3.0049 -3.0049 -2.2333 -2.2333 -1.9664 -1.9664 -1.8783 -1.8783 -1.6672 -1.6672 -1.5569 -1.5569 -0.6412 -0.6412 0.2809 0.2809 1.6846 1.6846 2.7699 2.7699 3.5284 3.5284 3.7546 3.7546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3430-1.0896 ( 5296 PWs) bands (ev): -28.5045 -28.5045 -28.4416 -28.4416 -20.7977 -20.7977 -20.7473 -20.7473 -19.1145 -19.1145 -15.9431 -15.9431 -13.6441 -13.6441 -9.1629 -9.1629 -8.8863 -8.8863 -8.2104 -8.2104 -8.0601 -8.0601 -5.1646 -5.1646 -4.9418 -4.9418 -4.5662 -4.5662 -3.6778 -3.6778 -3.3194 -3.3194 -2.7947 -2.7947 -2.2964 -2.2964 -1.9828 -1.9828 -1.8875 -1.8875 -1.7104 -1.7104 -1.5023 -1.5023 -0.4226 -0.4226 0.2108 0.2108 1.1584 1.1584 2.9085 2.9085 3.5456 3.5456 3.9155 3.9155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3430-0.7644 ( 5291 PWs) bands (ev): -28.5073 -28.5073 -28.4388 -28.4388 -20.8110 -20.8110 -20.7363 -20.7363 -19.1099 -19.1099 -15.9481 -15.9481 -13.6407 -13.6407 -9.1611 -9.1611 -8.8822 -8.8822 -8.2231 -8.2231 -8.0599 -8.0599 -5.1799 -5.1799 -4.9071 -4.9071 -4.5861 -4.5861 -3.6417 -3.6417 -3.3953 -3.3953 -2.7062 -2.7062 -2.3179 -2.3179 -2.0220 -2.0220 -1.8421 -1.8421 -1.7216 -1.7216 -1.4890 -1.4890 -0.4614 -0.4614 0.2427 0.2427 1.1403 1.1403 2.8276 2.8276 3.5359 3.5359 3.9241 3.9241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-1.1089 0.2928 ( 5302 PWs) bands (ev): -28.5073 -28.5073 -28.4388 -28.4388 -20.8110 -20.8110 -20.7364 -20.7364 -19.1097 -19.1097 -15.9483 -15.9483 -13.6407 -13.6407 -9.1693 -9.1693 -8.8717 -8.8717 -8.2057 -8.2057 -8.0774 -8.0774 -5.1575 -5.1575 -4.9654 -4.9654 -4.5608 -4.5608 -3.6611 -3.6611 -3.3308 -3.3308 -2.8179 -2.8179 -2.2374 -2.2374 -2.0151 -2.0151 -1.8433 -1.8433 -1.6889 -1.6889 -1.5078 -1.5078 -0.4397 -0.4397 0.1680 0.1680 1.1502 1.1502 2.8393 2.8393 3.5037 3.5037 4.0279 4.0279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-1.1089 0.6180 ( 5307 PWs) bands (ev): -28.5072 -28.5072 -28.4408 -28.4408 -20.8246 -20.8246 -20.7206 -20.7206 -19.1180 -19.1180 -15.9481 -15.9481 -13.6422 -13.6422 -9.1167 -9.1167 -8.7610 -8.7610 -8.1991 -8.1991 -8.0370 -8.0370 -5.2357 -5.2357 -5.1406 -5.1406 -4.1583 -4.1583 -4.0042 -4.0042 -3.2979 -3.2979 -3.0846 -3.0846 -2.1446 -2.1446 -1.9932 -1.9932 -1.7929 -1.7929 -1.6030 -1.6030 -1.5621 -1.5621 -0.6820 -0.6820 0.1735 0.1735 1.5866 1.5866 2.9672 2.9672 3.1392 3.1392 3.9544 3.9544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-1.1089 0.9432 ( 5301 PWs) bands (ev): -28.5050 -28.5050 -28.4441 -28.4441 -20.8240 -20.8240 -20.7184 -20.7184 -19.1257 -19.1257 -15.9440 -15.9440 -13.6454 -13.6454 -9.0287 -9.0287 -8.8038 -8.8038 -8.1530 -8.1530 -8.0199 -8.0199 -5.2898 -5.2898 -5.1485 -5.1485 -4.2995 -4.2995 -3.7215 -3.7215 -3.5230 -3.5230 -3.0049 -3.0049 -2.2333 -2.2333 -1.9664 -1.9664 -1.8783 -1.8783 -1.6672 -1.6672 -1.5569 -1.5569 -0.6412 -0.6412 0.2809 0.2809 1.6846 1.6846 2.7699 2.7699 3.5284 3.5284 3.7546 3.7546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-1.1089-0.6828 ( 5302 PWs) bands (ev): -28.5029 -28.5029 -28.4453 -28.4453 -20.8104 -20.8104 -20.7313 -20.7313 -19.1252 -19.1252 -15.9403 -15.9403 -13.6472 -13.6472 -9.1058 -9.1058 -8.7852 -8.7852 -8.2215 -8.2215 -7.9971 -7.9971 -5.2938 -5.2938 -4.9854 -4.9854 -4.2146 -4.2146 -4.1012 -4.1012 -3.4414 -3.4414 -2.7096 -2.7096 -2.2831 -2.2831 -1.9522 -1.9522 -1.9342 -1.9342 -1.6473 -1.6473 -1.5555 -1.5555 -0.6881 -0.6881 0.2623 0.2623 1.7351 1.7351 2.9343 2.9343 3.1422 3.1422 3.8066 3.8066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-1.1089-0.3576 ( 5287 PWs) bands (ev): -28.5031 -28.5031 -28.4431 -28.4431 -20.7880 -20.7880 -20.7559 -20.7559 -19.1169 -19.1169 -15.9405 -15.9405 -13.6457 -13.6457 -9.1556 -9.1556 -8.8988 -8.8988 -8.2210 -8.2210 -8.0430 -8.0430 -5.1774 -5.1774 -4.9029 -4.9029 -4.5784 -4.5784 -3.6757 -3.6757 -3.3656 -3.3656 -2.7129 -2.7129 -2.3418 -2.3418 -1.9938 -1.9938 -1.9125 -1.9125 -1.7267 -1.7267 -1.4923 -1.4923 -0.4295 -0.4295 0.2668 0.2668 1.1583 1.1583 2.9605 2.9605 3.5820 3.5820 3.7959 3.7959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-1.1089-0.0324 ( 5288 PWs) bands (ev): -28.5053 -28.5053 -28.4398 -28.4398 -20.7863 -20.7863 -20.7604 -20.7604 -19.1092 -19.1092 -15.9445 -15.9445 -13.6425 -13.6425 -9.0895 -9.0895 -9.0560 -9.0560 -8.1587 -8.1587 -8.1205 -8.1205 -4.9880 -4.9880 -4.9485 -4.9485 -4.8119 -4.8119 -3.3838 -3.3838 -3.0711 -3.0711 -3.0248 -3.0248 -2.3791 -2.3791 -2.0367 -2.0367 -1.8767 -1.8767 -1.8049 -1.8049 -1.4731 -1.4731 0.2079 0.2079 0.2654 0.2654 0.3509 0.3509 3.0463 3.0463 3.7745 3.7745 3.9256 3.9256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8185 0.1464 ( 5302 PWs) bands (ev): -28.5085 -28.5085 -28.4375 -28.4375 -20.8163 -20.8163 -20.7322 -20.7322 -19.1074 -19.1074 -15.9508 -15.9508 -13.6391 -13.6391 -9.1681 -9.1681 -8.8698 -8.8698 -8.2118 -8.2118 -8.0778 -8.0778 -5.1639 -5.1639 -4.9508 -4.9508 -4.5716 -4.5716 -3.6359 -3.6359 -3.3720 -3.3720 -2.7821 -2.7821 -2.2385 -2.2385 -2.0322 -2.0322 -1.8244 -1.8244 -1.6925 -1.6925 -1.5023 -1.5023 -0.4662 -0.4662 0.1865 0.1865 1.1428 1.1428 2.8113 2.8113 3.4960 3.4960 3.9994 3.9994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.8185 0.4716 ( 5307 PWs) bands (ev): -28.5072 -28.5072 -28.4388 -28.4388 -20.8110 -20.8110 -20.7364 -20.7364 -19.1097 -19.1097 -15.9483 -15.9483 -13.6408 -13.6408 -9.2228 -9.2228 -8.7787 -8.7787 -8.2745 -8.2745 -8.0453 -8.0453 -5.2326 -5.2326 -4.8076 -4.8076 -4.3558 -4.3558 -4.1780 -4.1780 -3.3636 -3.3636 -2.5893 -2.5893 -2.2053 -2.2053 -2.0093 -2.0093 -1.7154 -1.7154 -1.5483 -1.5483 -1.5249 -1.5249 -0.6843 -0.6843 -0.1527 -0.1527 1.6510 1.6510 2.8063 2.8063 3.1858 3.1858 4.0432 4.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8185 0.7968 ( 5296 PWs) bands (ev): -28.5045 -28.5045 -28.4416 -28.4416 -20.7977 -20.7977 -20.7473 -20.7473 -19.1145 -19.1145 -15.9431 -15.9431 -13.6441 -13.6441 -9.1629 -9.1629 -8.8863 -8.8863 -8.2104 -8.2104 -8.0601 -8.0601 -5.1646 -5.1646 -4.9418 -4.9418 -4.5662 -4.5662 -3.6778 -3.6778 -3.3194 -3.3194 -2.7947 -2.7947 -2.2964 -2.2964 -1.9828 -1.9828 -1.8875 -1.8875 -1.7104 -1.7104 -1.5023 -1.5023 -0.4226 -0.4226 0.2108 0.2108 1.1584 1.1584 2.9085 2.9085 3.5456 3.5456 3.9155 3.9155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.8185-0.8292 ( 5287 PWs) bands (ev): -28.5031 -28.5031 -28.4431 -28.4431 -20.7880 -20.7880 -20.7559 -20.7559 -19.1169 -19.1169 -15.9405 -15.9405 -13.6457 -13.6457 -9.1556 -9.1556 -8.8988 -8.8988 -8.2210 -8.2210 -8.0430 -8.0430 -5.1774 -5.1774 -4.9029 -4.9029 -4.5784 -4.5784 -3.6757 -3.6757 -3.3656 -3.3656 -2.7129 -2.7129 -2.3418 -2.3418 -1.9938 -1.9938 -1.9125 -1.9125 -1.7267 -1.7267 -1.4923 -1.4923 -0.4295 -0.4295 0.2668 0.2668 1.1583 1.1583 2.9605 2.9605 3.5820 3.5820 3.7959 3.7959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.8185-0.5040 ( 5310 PWs) bands (ev): -28.5045 -28.5045 -28.4416 -28.4416 -20.7978 -20.7978 -20.7473 -20.7473 -19.1146 -19.1146 -15.9430 -15.9430 -13.6440 -13.6440 -9.2158 -9.2158 -8.7949 -8.7949 -8.2898 -8.2898 -8.0184 -8.0184 -5.2407 -5.2407 -4.7523 -4.7523 -4.3513 -4.3513 -4.2162 -4.2162 -3.3602 -3.3602 -2.6066 -2.6066 -2.1928 -2.1928 -1.9756 -1.9756 -1.8367 -1.8367 -1.5564 -1.5564 -1.5343 -1.5343 -0.6867 -0.6867 -0.0456 -0.0456 1.6763 1.6763 2.8870 2.8870 3.1867 3.1867 3.8804 3.8804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.8185-0.1788 ( 5291 PWs) bands (ev): -28.5073 -28.5073 -28.4388 -28.4388 -20.8110 -20.8110 -20.7363 -20.7363 -19.1099 -19.1099 -15.9481 -15.9481 -13.6407 -13.6407 -9.1611 -9.1611 -8.8822 -8.8822 -8.2231 -8.2231 -8.0599 -8.0599 -5.1799 -5.1799 -4.9071 -4.9071 -4.5861 -4.5861 -3.6417 -3.6417 -3.3953 -3.3953 -2.7062 -2.7062 -2.3179 -2.3179 -2.0220 -2.0220 -1.8421 -1.8421 -1.7216 -1.7216 -1.4890 -1.4890 -0.4614 -0.4614 0.2427 0.2427 1.1403 1.1403 2.8276 2.8276 3.5359 3.5359 3.9241 3.9241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5282 0.0000 ( 5284 PWs) bands (ev): -28.5128 -28.5128 -28.4360 -28.4360 -20.8459 -20.8459 -20.7033 -20.7033 -19.1118 -19.1118 -15.9590 -15.9590 -13.6353 -13.6353 -9.0270 -9.0270 -8.7857 -8.7857 -8.1656 -8.1656 -8.0439 -8.0439 -5.3057 -5.3057 -5.1996 -5.1996 -4.2549 -4.2549 -3.4733 -3.4733 -3.4257 -3.4257 -3.3376 -3.3376 -2.1559 -2.1559 -2.0425 -2.0425 -1.8512 -1.8512 -1.6329 -1.6329 -1.5366 -1.5366 -0.6351 -0.6351 0.2429 0.2429 1.5883 1.5883 2.7148 2.7148 3.4810 3.4810 3.7560 3.7560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5282 0.3252 ( 5298 PWs) bands (ev): -28.5110 -28.5110 -28.4369 -28.4369 -20.8364 -20.8364 -20.7122 -20.7122 -19.1112 -19.1112 -15.9553 -15.9553 -13.6371 -13.6371 -9.1059 -9.1059 -8.7655 -8.7655 -8.2233 -8.2233 -8.0303 -8.0303 -5.2980 -5.2980 -5.0598 -5.0598 -4.1601 -4.1601 -4.0148 -4.0148 -3.4118 -3.4118 -2.8483 -2.8483 -2.2101 -2.2101 -2.0198 -2.0198 -1.8122 -1.8122 -1.6382 -1.6382 -1.5605 -1.5605 -0.6523 -0.6523 0.1773 0.1773 1.6325 1.6325 2.7994 2.7994 3.1346 3.1346 4.0439 4.0439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5282 0.6504 ( 5291 PWs) bands (ev): -28.5073 -28.5073 -28.4388 -28.4388 -20.8110 -20.8110 -20.7363 -20.7363 -19.1099 -19.1099 -15.9481 -15.9481 -13.6407 -13.6407 -9.1611 -9.1611 -8.8822 -8.8822 -8.2231 -8.2231 -8.0599 -8.0599 -5.1799 -5.1799 -4.9071 -4.9071 -4.5861 -4.5861 -3.6417 -3.6417 -3.3953 -3.3953 -2.7062 -2.7062 -2.3179 -2.3179 -2.0220 -2.0220 -1.8421 -1.8421 -1.7216 -1.7216 -1.4890 -1.4890 -0.4614 -0.4614 0.2427 0.2427 1.1403 1.1403 2.8276 2.8276 3.5359 3.5359 3.9241 3.9241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5282-0.9756 ( 5288 PWs) bands (ev): -28.5053 -28.5053 -28.4398 -28.4398 -20.7863 -20.7863 -20.7604 -20.7604 -19.1092 -19.1092 -15.9445 -15.9445 -13.6425 -13.6425 -9.0895 -9.0895 -9.0560 -9.0560 -8.1587 -8.1587 -8.1205 -8.1205 -4.9880 -4.9880 -4.9485 -4.9485 -4.8119 -4.8119 -3.3838 -3.3838 -3.0711 -3.0711 -3.0248 -3.0248 -2.3791 -2.3791 -2.0367 -2.0367 -1.8767 -1.8767 -1.8049 -1.8049 -1.4731 -1.4731 0.2079 0.2079 0.2654 0.2654 0.3509 0.3509 3.0463 3.0463 3.7745 3.7745 3.9256 3.9256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5282-0.6504 ( 5291 PWs) bands (ev): -28.5073 -28.5073 -28.4388 -28.4388 -20.8110 -20.8110 -20.7363 -20.7363 -19.1099 -19.1099 -15.9481 -15.9481 -13.6407 -13.6407 -9.1611 -9.1611 -8.8822 -8.8822 -8.2231 -8.2231 -8.0599 -8.0599 -5.1799 -5.1799 -4.9071 -4.9071 -4.5861 -4.5861 -3.6417 -3.6417 -3.3953 -3.3953 -2.7062 -2.7062 -2.3179 -2.3179 -2.0220 -2.0220 -1.8421 -1.8421 -1.7216 -1.7216 -1.4890 -1.4890 -0.4614 -0.4614 0.2427 0.2427 1.1403 1.1403 2.8276 2.8276 3.5359 3.5359 3.9241 3.9241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5282-0.3252 ( 5298 PWs) bands (ev): -28.5110 -28.5110 -28.4369 -28.4369 -20.8364 -20.8364 -20.7122 -20.7122 -19.1112 -19.1112 -15.9553 -15.9553 -13.6371 -13.6371 -9.1059 -9.1059 -8.7655 -8.7655 -8.2233 -8.2233 -8.0303 -8.0303 -5.2980 -5.2980 -5.0598 -5.0598 -4.1601 -4.1601 -4.0148 -4.0148 -3.4118 -3.4118 -2.8483 -2.8483 -2.2101 -2.2101 -2.0198 -2.0198 -1.8122 -1.8122 -1.6382 -1.6382 -1.5605 -1.5605 -0.6523 -0.6523 0.1773 0.1773 1.6325 1.6325 2.7994 2.7994 3.1346 3.1346 4.0439 4.0439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4756-0.2928 ( 5309 PWs) bands (ev): -28.5110 -28.5110 -28.4369 -28.4369 -20.8364 -20.8364 -20.7123 -20.7123 -19.1110 -19.1110 -15.9556 -15.9556 -13.6372 -13.6372 -9.1134 -9.1134 -8.7555 -8.7555 -8.2076 -8.2076 -8.0462 -8.0462 -5.2541 -5.2541 -5.1398 -5.1398 -4.1403 -4.1403 -3.9673 -3.9673 -3.3974 -3.3974 -2.9742 -2.9742 -2.1480 -2.1480 -2.0263 -2.0263 -1.7734 -1.7734 -1.6096 -1.6096 -1.5625 -1.5625 -0.6604 -0.6604 0.1426 0.1426 1.5696 1.5696 2.8788 2.8788 3.1351 3.1351 4.0469 4.0469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4756 0.0324 ( 5278 PWs) bands (ev): -28.5104 -28.5104 -28.4385 -28.4385 -20.8392 -20.8392 -20.7077 -20.7077 -19.1164 -19.1164 -15.9540 -15.9540 -13.6386 -13.6386 -9.0278 -9.0278 -8.7916 -8.7916 -8.1622 -8.1622 -8.0350 -8.0350 -5.3104 -5.3104 -5.1718 -5.1718 -4.2683 -4.2683 -3.6229 -3.6229 -3.4117 -3.4117 -3.2190 -3.2190 -2.1707 -2.1707 -2.0193 -2.0193 -1.8603 -1.8603 -1.6435 -1.6435 -1.5431 -1.5431 -0.6345 -0.6345 0.2560 0.2560 1.6171 1.6171 2.7240 2.7240 3.5017 3.5017 3.7552 3.7552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4756 0.3576 ( 5290 PWs) bands (ev): -28.5072 -28.5072 -28.4408 -28.4408 -20.8246 -20.8246 -20.7205 -20.7205 -19.1182 -19.1182 -15.9477 -15.9477 -13.6420 -13.6420 -9.1024 -9.1024 -8.7802 -8.7802 -8.2300 -8.2300 -8.0059 -8.0059 -5.3126 -5.3126 -4.9846 -4.9846 -4.1973 -4.1973 -4.0780 -4.0780 -3.4423 -3.4423 -2.6996 -2.6996 -2.3008 -2.3008 -1.9816 -1.9816 -1.8872 -1.8872 -1.6543 -1.6543 -1.5567 -1.5567 -0.6656 -0.6656 0.2402 0.2402 1.7108 1.7108 2.8104 2.8104 3.1382 3.1382 3.9399 3.9399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4756-1.2684 ( 5279 PWs) bands (ev): -28.5045 -28.5045 -28.4416 -28.4416 -20.7977 -20.7977 -20.7473 -20.7473 -19.1146 -19.1146 -15.9430 -15.9430 -13.6440 -13.6440 -9.1549 -9.1549 -8.8966 -8.8966 -8.2275 -8.2275 -8.0426 -8.0426 -5.1860 -5.1860 -4.8833 -4.8833 -4.5870 -4.5870 -3.6631 -3.6631 -3.4018 -3.4018 -2.6514 -2.6514 -2.3729 -2.3729 -2.0109 -2.0109 -1.8895 -1.8895 -1.7335 -1.7335 -1.4849 -1.4849 -0.4425 -0.4425 0.2808 0.2808 1.1477 1.1477 2.9017 2.9017 3.5800 3.5800 3.8295 3.8295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4756-0.9432 ( 5274 PWs) bands (ev): -28.5053 -28.5053 -28.4398 -28.4398 -20.7863 -20.7863 -20.7604 -20.7604 -19.1092 -19.1092 -15.9445 -15.9445 -13.6424 -13.6424 -9.0894 -9.0894 -9.0561 -9.0561 -8.1584 -8.1584 -8.1208 -8.1208 -4.9859 -4.9859 -4.9515 -4.9515 -4.8110 -4.8110 -3.3838 -3.3838 -3.0661 -3.0661 -3.0310 -3.0310 -2.3771 -2.3771 -2.0373 -2.0373 -1.8729 -1.8729 -1.8098 -1.8098 -1.4726 -1.4726 0.2272 0.2272 0.2413 0.2413 0.3560 0.3560 3.0464 3.0464 3.7726 3.7726 3.9297 3.9297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4756-0.6180 ( 5302 PWs) bands (ev): -28.5085 -28.5085 -28.4375 -28.4375 -20.8163 -20.8163 -20.7322 -20.7322 -19.1074 -19.1074 -15.9508 -15.9508 -13.6391 -13.6391 -9.1681 -9.1681 -8.8698 -8.8698 -8.2118 -8.2118 -8.0778 -8.0778 -5.1639 -5.1639 -4.9508 -4.9508 -4.5716 -4.5716 -3.6359 -3.6359 -3.3720 -3.3720 -2.7821 -2.7821 -2.2385 -2.2385 -2.0322 -2.0322 -1.8244 -1.8244 -1.6925 -1.6925 -1.5023 -1.5023 -0.4662 -0.4662 0.1865 0.1865 1.1428 1.1428 2.8113 2.8113 3.4960 3.4960 3.9994 3.9994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1852-0.4392 ( 5278 PWs) bands (ev): -28.5104 -28.5104 -28.4385 -28.4385 -20.8392 -20.8392 -20.7077 -20.7077 -19.1164 -19.1164 -15.9540 -15.9540 -13.6386 -13.6386 -9.0278 -9.0278 -8.7916 -8.7916 -8.1622 -8.1622 -8.0350 -8.0350 -5.3104 -5.3104 -5.1718 -5.1718 -4.2683 -4.2683 -3.6229 -3.6229 -3.4117 -3.4117 -3.2190 -3.2190 -2.1707 -2.1707 -2.0193 -2.0193 -1.8603 -1.8603 -1.6435 -1.6435 -1.5431 -1.5431 -0.6345 -0.6345 0.2560 0.2560 1.6171 1.6171 2.7240 2.7240 3.5017 3.5017 3.7552 3.7552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1852-0.1140 ( 5285 PWs) bands (ev): -28.5110 -28.5110 -28.4408 -28.4408 -20.8527 -20.8527 -20.6915 -20.6915 -19.1276 -19.1276 -15.9549 -15.9549 -13.6399 -13.6399 -8.8684 -8.8684 -8.7293 -8.7293 -8.0668 -8.0668 -8.0106 -8.0106 -5.4918 -5.4918 -5.2579 -5.2579 -4.1194 -4.1194 -3.8187 -3.8187 -3.6770 -3.6770 -3.1214 -3.1214 -2.0686 -2.0686 -1.9835 -1.9835 -1.7658 -1.7658 -1.6430 -1.6430 -1.6080 -1.6080 -0.6523 -0.6523 -0.2128 -0.2128 2.3218 2.3218 3.0959 3.0959 3.1396 3.1396 3.7659 3.7660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1684 0.1684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1852 0.2112 ( 5289 PWs) bands (ev): -28.5083 -28.5083 -28.4436 -28.4436 -20.8466 -20.8466 -20.6953 -20.6953 -19.1323 -19.1323 -15.9499 -15.9499 -13.6433 -13.6433 -8.8601 -8.8601 -8.7455 -8.7455 -8.0796 -8.0796 -7.9859 -7.9859 -5.4844 -5.4844 -5.2160 -5.2160 -4.1563 -4.1563 -3.9389 -3.9389 -3.6717 -3.6717 -3.0030 -3.0030 -2.0483 -2.0483 -1.9651 -1.9651 -1.8982 -1.8982 -1.6124 -1.6124 -1.5796 -1.5796 -0.6586 -0.6586 -0.1978 -0.1978 2.4669 2.4669 2.9733 2.9733 3.1024 3.1024 3.6863 3.7915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0632 0.0632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1852-1.4148 ( 5301 PWs) bands (ev): -28.5050 -28.5050 -28.4441 -28.4441 -20.8240 -20.8240 -20.7184 -20.7184 -19.1257 -19.1257 -15.9440 -15.9440 -13.6454 -13.6454 -9.0287 -9.0287 -8.8038 -8.8038 -8.1530 -8.1530 -8.0199 -8.0199 -5.2898 -5.2898 -5.1485 -5.1485 -4.2995 -4.2995 -3.7215 -3.7215 -3.5230 -3.5230 -3.0049 -3.0049 -2.2333 -2.2333 -1.9664 -1.9664 -1.8783 -1.8783 -1.6672 -1.6672 -1.5569 -1.5569 -0.6412 -0.6412 0.2809 0.2809 1.6846 1.6846 2.7699 2.7699 3.5284 3.5284 3.7546 3.7546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1852-1.0896 ( 5296 PWs) bands (ev): -28.5045 -28.5045 -28.4416 -28.4416 -20.7977 -20.7977 -20.7473 -20.7473 -19.1145 -19.1145 -15.9431 -15.9431 -13.6441 -13.6441 -9.1629 -9.1629 -8.8863 -8.8863 -8.2104 -8.2104 -8.0601 -8.0601 -5.1646 -5.1646 -4.9418 -4.9418 -4.5662 -4.5662 -3.6778 -3.6778 -3.3194 -3.3194 -2.7947 -2.7947 -2.2964 -2.2964 -1.9828 -1.9828 -1.8875 -1.8875 -1.7104 -1.7104 -1.5023 -1.5023 -0.4226 -0.4226 0.2108 0.2108 1.1584 1.1584 2.9085 2.9085 3.5456 3.5456 3.9155 3.9155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1852-0.7644 ( 5291 PWs) bands (ev): -28.5073 -28.5073 -28.4388 -28.4388 -20.8110 -20.8110 -20.7363 -20.7363 -19.1099 -19.1099 -15.9481 -15.9481 -13.6407 -13.6407 -9.1611 -9.1611 -8.8822 -8.8822 -8.2231 -8.2231 -8.0599 -8.0599 -5.1799 -5.1799 -4.9071 -4.9071 -4.5861 -4.5861 -3.6417 -3.6417 -3.3953 -3.3953 -2.7062 -2.7062 -2.3179 -2.3179 -2.0220 -2.0220 -1.8421 -1.8421 -1.7216 -1.7216 -1.4890 -1.4890 -0.4614 -0.4614 0.2427 0.2427 1.1403 1.1403 2.8276 2.8276 3.5359 3.5359 3.9241 3.9241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1052-0.5856 ( 5290 PWs) bands (ev): -28.5072 -28.5072 -28.4408 -28.4408 -20.8246 -20.8246 -20.7205 -20.7205 -19.1182 -19.1182 -15.9477 -15.9477 -13.6420 -13.6420 -9.1024 -9.1024 -8.7802 -8.7802 -8.2300 -8.2300 -8.0059 -8.0059 -5.3126 -5.3126 -4.9846 -4.9846 -4.1973 -4.1973 -4.0780 -4.0780 -3.4423 -3.4423 -2.6996 -2.6996 -2.3008 -2.3008 -1.9816 -1.9816 -1.8872 -1.8872 -1.6543 -1.6543 -1.5567 -1.5567 -0.6656 -0.6656 0.2402 0.2402 1.7108 1.7108 2.8104 2.8104 3.1382 3.1382 3.9399 3.9399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1052-0.2604 ( 5289 PWs) bands (ev): -28.5083 -28.5083 -28.4436 -28.4436 -20.8466 -20.8466 -20.6953 -20.6953 -19.1323 -19.1323 -15.9499 -15.9499 -13.6433 -13.6433 -8.8601 -8.8601 -8.7455 -8.7455 -8.0796 -8.0796 -7.9859 -7.9859 -5.4844 -5.4844 -5.2160 -5.2160 -4.1563 -4.1563 -3.9389 -3.9389 -3.6717 -3.6717 -3.0030 -3.0030 -2.0483 -2.0483 -1.9651 -1.9651 -1.8982 -1.8982 -1.6125 -1.6125 -1.5796 -1.5796 -0.6586 -0.6586 -0.1978 -0.1978 2.4669 2.4669 2.9733 2.9733 3.1024 3.1024 3.6863 3.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0632 0.0632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1052 0.0648 ( 5268 PWs) bands (ev): -28.5067 -28.5067 -28.4472 -28.4472 -20.8508 -20.8508 -20.6878 -20.6878 -19.1428 -19.1428 -15.9473 -15.9473 -13.6465 -13.6465 -8.7405 -8.7405 -8.7146 -8.7146 -8.0000 -8.0000 -7.9664 -7.9664 -5.5571 -5.5571 -5.3011 -5.3011 -4.1466 -4.1466 -4.1214 -4.1214 -3.7769 -3.7769 -2.9605 -2.9605 -1.9488 -1.9488 -1.9113 -1.9113 -1.6672 -1.6672 -1.6281 -1.6281 -1.5893 -1.5893 -0.6773 -0.6773 -0.6582 -0.6582 3.1650 3.1650 3.1738 3.1738 3.1798 3.1798 3.4104 3.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1052-1.5612 ( 5277 PWs) bands (ev): -28.5039 -28.5039 -28.4482 -28.4482 -20.8368 -20.8368 -20.7017 -20.7017 -19.1392 -19.1392 -15.9425 -15.9425 -13.6484 -13.6484 -8.8729 -8.8729 -8.7413 -8.7413 -8.0567 -8.0567 -7.9913 -7.9913 -5.4034 -5.4034 -5.2814 -5.2814 -4.1548 -4.1548 -3.9083 -3.9083 -3.7896 -3.7896 -3.0118 -3.0118 -2.0425 -2.0425 -1.9270 -1.9270 -1.8131 -1.8131 -1.6339 -1.6339 -1.5968 -1.5968 -0.6843 -0.6843 -0.1912 -0.1912 2.4054 2.4054 3.1035 3.1035 3.1520 3.1520 3.6964 3.6965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0399 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1052-1.2360 ( 5294 PWs) bands (ev): -28.5028 -28.5028 -28.4453 -28.4453 -20.8104 -20.8104 -20.7313 -20.7313 -19.1251 -19.1251 -15.9404 -15.9404 -13.6472 -13.6472 -9.1127 -9.1127 -8.7759 -8.7759 -8.2063 -8.2063 -8.0124 -8.0124 -5.2617 -5.2617 -5.0605 -5.0605 -4.1954 -4.1954 -4.0711 -4.0711 -3.3458 -3.3458 -2.9419 -2.9419 -2.1854 -2.1854 -1.9552 -1.9552 -1.8789 -1.8789 -1.6255 -1.6255 -1.5593 -1.5593 -0.6964 -0.6964 0.2304 0.2304 1.6744 1.6744 3.0122 3.0122 3.1428 3.1428 3.8168 3.8168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1052-0.9108 ( 5310 PWs) bands (ev): -28.5045 -28.5045 -28.4416 -28.4416 -20.7978 -20.7978 -20.7473 -20.7473 -19.1146 -19.1146 -15.9430 -15.9430 -13.6440 -13.6440 -9.2158 -9.2158 -8.7949 -8.7949 -8.2898 -8.2898 -8.0184 -8.0184 -5.2407 -5.2407 -4.7523 -4.7523 -4.3513 -4.3513 -4.2162 -4.2162 -3.3602 -3.3602 -2.6066 -2.6066 -2.1928 -2.1928 -1.9756 -1.9756 -1.8367 -1.8367 -1.5564 -1.5564 -1.5343 -1.5343 -0.6867 -0.6867 -0.0456 -0.0456 1.6763 1.6763 2.8870 2.8870 3.1867 3.1867 3.8804 3.8804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.3467 0.1464 ( 5279 PWs) bands (ev): -28.5045 -28.5045 -28.4416 -28.4416 -20.7977 -20.7977 -20.7473 -20.7473 -19.1146 -19.1146 -15.9430 -15.9430 -13.6440 -13.6440 -9.1549 -9.1549 -8.8966 -8.8966 -8.2275 -8.2275 -8.0426 -8.0426 -5.1860 -5.1860 -4.8833 -4.8833 -4.5870 -4.5870 -3.6631 -3.6631 -3.4018 -3.4018 -2.6514 -2.6514 -2.3729 -2.3729 -2.0109 -2.0109 -1.8895 -1.8895 -1.7335 -1.7335 -1.4849 -1.4849 -0.4425 -0.4425 0.2808 0.2808 1.1477 1.1477 2.9017 2.9017 3.5800 3.5800 3.8295 3.8295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.3467 0.4716 ( 5301 PWs) bands (ev): -28.5050 -28.5050 -28.4441 -28.4441 -20.8240 -20.8240 -20.7184 -20.7184 -19.1257 -19.1257 -15.9440 -15.9440 -13.6454 -13.6454 -9.0287 -9.0287 -8.8038 -8.8038 -8.1530 -8.1530 -8.0199 -8.0199 -5.2898 -5.2898 -5.1485 -5.1485 -4.2995 -4.2995 -3.7215 -3.7215 -3.5230 -3.5230 -3.0049 -3.0049 -2.2333 -2.2333 -1.9664 -1.9664 -1.8783 -1.8783 -1.6672 -1.6672 -1.5569 -1.5569 -0.6412 -0.6412 0.2809 0.2809 1.6846 1.6846 2.7699 2.7699 3.5284 3.5284 3.7546 3.7546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.3467 0.7968 ( 5277 PWs) bands (ev): -28.5039 -28.5039 -28.4482 -28.4482 -20.8368 -20.8368 -20.7017 -20.7017 -19.1392 -19.1392 -15.9425 -15.9425 -13.6484 -13.6484 -8.8729 -8.8729 -8.7413 -8.7413 -8.0567 -8.0567 -7.9913 -7.9913 -5.4034 -5.4034 -5.2814 -5.2814 -4.1548 -4.1548 -3.9083 -3.9083 -3.7896 -3.7896 -3.0118 -3.0118 -2.0425 -2.0425 -1.9270 -1.9270 -1.8131 -1.8131 -1.6339 -1.6339 -1.5968 -1.5968 -0.6843 -0.6843 -0.1912 -0.1912 2.4054 2.4054 3.1035 3.1035 3.1520 3.1520 3.6959 3.6962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0399 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.3467-0.8292 ( 5300 PWs) bands (ev): -28.5022 -28.5022 -28.4499 -28.4499 -20.8333 -20.8333 -20.7041 -20.7041 -19.1415 -19.1415 -15.9401 -15.9401 -13.6502 -13.6502 -8.8688 -8.8688 -8.7492 -8.7492 -8.0631 -8.0631 -7.9791 -7.9791 -5.3907 -5.3907 -5.2703 -5.2703 -4.1730 -4.1730 -3.9675 -3.9675 -3.7829 -3.7829 -2.9501 -2.9501 -2.0165 -2.0165 -1.9263 -1.9263 -1.8911 -1.8911 -1.6211 -1.6211 -1.5849 -1.5849 -0.6880 -0.6880 -0.1813 -0.1813 2.4813 2.4813 3.0662 3.0662 3.1069 3.1070 3.6887 3.7085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0197 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.3467-0.5040 ( 5294 PWs) bands (ev): -28.5019 -28.5019 -28.4473 -28.4473 -20.8150 -20.8150 -20.7250 -20.7250 -19.1304 -19.1304 -15.9391 -15.9391 -13.6489 -13.6489 -9.0287 -9.0287 -8.8101 -8.8101 -8.1476 -8.1476 -8.0135 -8.0135 -5.2632 -5.2632 -5.1546 -5.1546 -4.3176 -4.3176 -3.7473 -3.7473 -3.5766 -3.5766 -2.8957 -2.8957 -2.2891 -2.2891 -1.9315 -1.9315 -1.8937 -1.8937 -1.6788 -1.6788 -1.5644 -1.5644 -0.6487 -0.6487 0.2925 0.2925 1.7225 1.7225 2.8130 2.8130 3.5280 3.5280 3.7560 3.7560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.3467-0.1788 ( 5287 PWs) bands (ev): -28.5031 -28.5031 -28.4431 -28.4431 -20.7880 -20.7880 -20.7559 -20.7559 -19.1169 -19.1169 -15.9405 -15.9405 -13.6457 -13.6457 -9.1556 -9.1556 -8.8988 -8.8988 -8.2211 -8.2211 -8.0430 -8.0430 -5.1774 -5.1774 -4.9029 -4.9029 -4.5784 -4.5784 -3.6757 -3.6757 -3.3656 -3.3656 -2.7129 -2.7129 -2.3418 -2.3418 -1.9938 -1.9938 -1.9125 -1.9125 -1.7267 -1.7267 -1.4923 -1.4923 -0.4295 -0.4295 0.2668 0.2668 1.1583 1.1583 2.9605 2.9605 3.5820 3.5820 3.7959 3.7959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.0563 0.0000 ( 5274 PWs) bands (ev): -28.5053 -28.5053 -28.4398 -28.4398 -20.7863 -20.7863 -20.7604 -20.7604 -19.1092 -19.1092 -15.9445 -15.9445 -13.6424 -13.6424 -9.0894 -9.0894 -9.0561 -9.0561 -8.1584 -8.1584 -8.1208 -8.1208 -4.9859 -4.9859 -4.9515 -4.9515 -4.8110 -4.8110 -3.3838 -3.3838 -3.0661 -3.0661 -3.0310 -3.0310 -2.3771 -2.3771 -2.0373 -2.0373 -1.8729 -1.8729 -1.8098 -1.8098 -1.4726 -1.4726 0.2272 0.2272 0.2413 0.2413 0.3560 0.3560 3.0464 3.0464 3.7726 3.7726 3.9297 3.9297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0563 0.3252 ( 5296 PWs) bands (ev): -28.5045 -28.5045 -28.4416 -28.4416 -20.7977 -20.7977 -20.7473 -20.7473 -19.1145 -19.1145 -15.9431 -15.9431 -13.6441 -13.6441 -9.1629 -9.1629 -8.8863 -8.8863 -8.2104 -8.2104 -8.0601 -8.0601 -5.1646 -5.1646 -4.9418 -4.9418 -4.5662 -4.5662 -3.6778 -3.6778 -3.3194 -3.3194 -2.7947 -2.7947 -2.2964 -2.2964 -1.9828 -1.9828 -1.8875 -1.8875 -1.7104 -1.7104 -1.5023 -1.5023 -0.4226 -0.4226 0.2108 0.2108 1.1584 1.1584 2.9085 2.9085 3.5456 3.5456 3.9155 3.9155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.0563 0.6504 ( 5294 PWs) bands (ev): -28.5028 -28.5028 -28.4453 -28.4453 -20.8104 -20.8104 -20.7313 -20.7313 -19.1251 -19.1251 -15.9404 -15.9404 -13.6472 -13.6472 -9.1127 -9.1127 -8.7759 -8.7759 -8.2063 -8.2063 -8.0124 -8.0124 -5.2617 -5.2617 -5.0605 -5.0605 -4.1954 -4.1954 -4.0711 -4.0711 -3.3458 -3.3458 -2.9419 -2.9419 -2.1854 -2.1854 -1.9552 -1.9552 -1.8789 -1.8789 -1.6255 -1.6255 -1.5593 -1.5593 -0.6964 -0.6964 0.2304 0.2304 1.6744 1.6744 3.0122 3.0122 3.1427 3.1427 3.8168 3.8168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.0563-0.9756 ( 5294 PWs) bands (ev): -28.5019 -28.5019 -28.4473 -28.4473 -20.8150 -20.8150 -20.7250 -20.7250 -19.1304 -19.1304 -15.9391 -15.9391 -13.6489 -13.6489 -9.0287 -9.0287 -8.8101 -8.8101 -8.1476 -8.1476 -8.0135 -8.0135 -5.2632 -5.2632 -5.1546 -5.1546 -4.3176 -4.3176 -3.7473 -3.7473 -3.5766 -3.5766 -2.8957 -2.8957 -2.2891 -2.2891 -1.9315 -1.9315 -1.8937 -1.8937 -1.6788 -1.6788 -1.5644 -1.5644 -0.6487 -0.6487 0.2925 0.2925 1.7225 1.7225 2.8130 2.8130 3.5280 3.5280 3.7560 3.7560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.0563-0.6504 ( 5294 PWs) bands (ev): -28.5028 -28.5028 -28.4453 -28.4453 -20.8104 -20.8104 -20.7313 -20.7313 -19.1251 -19.1251 -15.9404 -15.9404 -13.6472 -13.6472 -9.1127 -9.1127 -8.7759 -8.7759 -8.2063 -8.2063 -8.0124 -8.0124 -5.2617 -5.2617 -5.0605 -5.0605 -4.1954 -4.1954 -4.0711 -4.0711 -3.3458 -3.3458 -2.9419 -2.9419 -2.1854 -2.1854 -1.9552 -1.9552 -1.8789 -1.8789 -1.6255 -1.6255 -1.5593 -1.5593 -0.6964 -0.6964 0.2304 0.2304 1.6744 1.6744 3.0122 3.0122 3.1427 3.1427 3.8168 3.8168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.0563-0.3252 ( 5296 PWs) bands (ev): -28.5045 -28.5045 -28.4416 -28.4416 -20.7977 -20.7977 -20.7473 -20.7473 -19.1145 -19.1145 -15.9431 -15.9431 -13.6441 -13.6441 -9.1629 -9.1629 -8.8863 -8.8863 -8.2104 -8.2104 -8.0601 -8.0601 -5.1646 -5.1646 -4.9418 -4.9418 -4.5662 -4.5662 -3.6778 -3.6778 -3.3194 -3.3194 -2.7947 -2.7947 -2.2964 -2.2964 -1.9828 -1.9828 -1.8875 -1.8875 -1.7104 -1.7104 -1.5023 -1.5023 -0.4226 -0.4226 0.2108 0.2108 1.1584 1.1584 2.9085 2.9085 3.5456 3.5456 3.9155 3.9155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7659-0.1464 ( 5302 PWs) bands (ev): -28.5085 -28.5085 -28.4375 -28.4375 -20.8163 -20.8163 -20.7322 -20.7322 -19.1074 -19.1074 -15.9508 -15.9508 -13.6391 -13.6391 -9.1681 -9.1681 -8.8698 -8.8698 -8.2118 -8.2118 -8.0778 -8.0778 -5.1639 -5.1639 -4.9508 -4.9508 -4.5716 -4.5716 -3.6359 -3.6359 -3.3720 -3.3720 -2.7821 -2.7821 -2.2385 -2.2385 -2.0322 -2.0322 -1.8244 -1.8244 -1.6925 -1.6925 -1.5023 -1.5023 -0.4662 -0.4662 0.1865 0.1865 1.1428 1.1428 2.8113 2.8113 3.4960 3.4960 3.9994 3.9994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7659 0.1788 ( 5291 PWs) bands (ev): -28.5073 -28.5073 -28.4388 -28.4388 -20.8110 -20.8110 -20.7363 -20.7363 -19.1099 -19.1099 -15.9481 -15.9481 -13.6407 -13.6407 -9.1611 -9.1611 -8.8822 -8.8822 -8.2231 -8.2231 -8.0599 -8.0599 -5.1799 -5.1799 -4.9071 -4.9071 -4.5861 -4.5861 -3.6417 -3.6417 -3.3953 -3.3953 -2.7062 -2.7062 -2.3179 -2.3179 -2.0220 -2.0220 -1.8421 -1.8421 -1.7216 -1.7216 -1.4890 -1.4890 -0.4614 -0.4614 0.2427 0.2427 1.1403 1.1403 2.8276 2.8276 3.5359 3.5359 3.9241 3.9241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7659 0.5040 ( 5310 PWs) bands (ev): -28.5045 -28.5045 -28.4416 -28.4416 -20.7978 -20.7978 -20.7473 -20.7473 -19.1146 -19.1146 -15.9430 -15.9430 -13.6440 -13.6440 -9.2158 -9.2158 -8.7949 -8.7949 -8.2898 -8.2898 -8.0184 -8.0184 -5.2407 -5.2407 -4.7523 -4.7523 -4.3513 -4.3513 -4.2162 -4.2162 -3.3602 -3.3602 -2.6066 -2.6066 -2.1928 -2.1928 -1.9756 -1.9756 -1.8367 -1.8367 -1.5564 -1.5564 -1.5343 -1.5343 -0.6867 -0.6867 -0.0456 -0.0456 1.6763 1.6763 2.8870 2.8870 3.1867 3.1867 3.8804 3.8804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7659-1.1220 ( 5287 PWs) bands (ev): -28.5031 -28.5031 -28.4431 -28.4431 -20.7880 -20.7880 -20.7559 -20.7559 -19.1169 -19.1169 -15.9405 -15.9405 -13.6457 -13.6457 -9.1556 -9.1556 -8.8988 -8.8988 -8.2211 -8.2211 -8.0430 -8.0430 -5.1774 -5.1774 -4.9029 -4.9029 -4.5784 -4.5784 -3.6757 -3.6757 -3.3656 -3.3656 -2.7129 -2.7129 -2.3418 -2.3418 -1.9938 -1.9938 -1.9125 -1.9125 -1.7267 -1.7267 -1.4923 -1.4923 -0.4295 -0.4295 0.2668 0.2668 1.1583 1.1583 2.9605 2.9605 3.5820 3.5820 3.7959 3.7959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7659-0.7968 ( 5296 PWs) bands (ev): -28.5045 -28.5045 -28.4416 -28.4416 -20.7977 -20.7977 -20.7473 -20.7473 -19.1145 -19.1145 -15.9431 -15.9431 -13.6441 -13.6441 -9.1629 -9.1629 -8.8863 -8.8863 -8.2104 -8.2104 -8.0601 -8.0601 -5.1646 -5.1646 -4.9418 -4.9418 -4.5662 -4.5662 -3.6778 -3.6778 -3.3194 -3.3194 -2.7947 -2.7947 -2.2964 -2.2964 -1.9828 -1.9828 -1.8875 -1.8875 -1.7104 -1.7104 -1.5023 -1.5023 -0.4226 -0.4226 0.2108 0.2108 1.1584 1.1584 2.9085 2.9085 3.5456 3.5456 3.9155 3.9155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7659-0.4716 ( 5307 PWs) bands (ev): -28.5072 -28.5072 -28.4388 -28.4388 -20.8110 -20.8110 -20.7364 -20.7364 -19.1097 -19.1097 -15.9483 -15.9483 -13.6408 -13.6408 -9.2228 -9.2228 -8.7787 -8.7787 -8.2745 -8.2745 -8.0453 -8.0453 -5.2326 -5.2326 -4.8076 -4.8076 -4.3558 -4.3558 -4.1780 -4.1780 -3.3636 -3.3636 -2.5893 -2.5893 -2.2053 -2.2053 -2.0093 -2.0093 -1.7154 -1.7154 -1.5483 -1.5483 -1.5249 -1.5249 -0.6843 -0.6843 -0.1527 -0.1527 1.6510 1.6510 2.8063 2.8063 3.1858 3.1858 4.0432 4.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7134 0.4392 ( 5296 PWs) bands (ev): -28.5085 -28.5085 -28.4375 -28.4375 -20.8163 -20.8163 -20.7323 -20.7323 -19.1073 -19.1073 -15.9510 -15.9510 -13.6391 -13.6391 -9.2265 -9.2265 -8.7701 -8.7701 -8.2666 -8.2666 -8.0591 -8.0591 -5.2285 -5.2285 -4.8316 -4.8316 -4.3593 -4.3593 -4.1585 -4.1585 -3.3740 -3.3740 -2.5994 -2.5994 -2.1575 -2.1575 -2.0265 -2.0265 -1.6886 -1.6886 -1.5447 -1.5447 -1.5069 -1.5069 -0.6830 -0.6830 -0.2174 -0.2174 1.6410 1.6410 2.7799 2.7799 3.1853 3.1853 4.1057 4.1057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2214 0.2214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7134 0.7644 ( 5302 PWs) bands (ev): -28.5073 -28.5073 -28.4388 -28.4388 -20.8110 -20.8110 -20.7364 -20.7364 -19.1097 -19.1097 -15.9483 -15.9483 -13.6407 -13.6407 -9.1693 -9.1693 -8.8717 -8.8717 -8.2057 -8.2057 -8.0774 -8.0774 -5.1575 -5.1575 -4.9654 -4.9654 -4.5608 -4.5608 -3.6611 -3.6611 -3.3308 -3.3308 -2.8179 -2.8179 -2.2374 -2.2374 -2.0151 -2.0151 -1.8433 -1.8433 -1.6889 -1.6889 -1.5078 -1.5078 -0.4397 -0.4397 0.1680 0.1680 1.1502 1.1502 2.8393 2.8393 3.5036 3.5036 4.0279 4.0279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7134 1.0896 ( 5279 PWs) bands (ev): -28.5045 -28.5045 -28.4416 -28.4416 -20.7977 -20.7977 -20.7473 -20.7473 -19.1146 -19.1146 -15.9430 -15.9430 -13.6440 -13.6440 -9.1549 -9.1549 -8.8966 -8.8966 -8.2275 -8.2275 -8.0426 -8.0426 -5.1860 -5.1860 -4.8833 -4.8833 -4.5870 -4.5870 -3.6631 -3.6631 -3.4018 -3.4018 -2.6514 -2.6514 -2.3729 -2.3729 -2.0109 -2.0109 -1.8895 -1.8895 -1.7335 -1.7335 -1.4849 -1.4849 -0.4425 -0.4425 0.2808 0.2808 1.1477 1.1477 2.9017 2.9017 3.5800 3.5800 3.8295 3.8295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7134-0.5364 ( 5308 PWs) bands (ev): -28.5031 -28.5031 -28.4431 -28.4431 -20.7881 -20.7881 -20.7558 -20.7558 -19.1171 -19.1171 -15.9403 -15.9403 -13.6456 -13.6456 -9.2126 -9.2126 -8.8026 -8.8026 -8.2971 -8.2971 -8.0053 -8.0053 -5.2447 -5.2447 -4.7197 -4.7197 -4.3512 -4.3512 -4.2349 -4.2349 -3.3698 -3.3698 -2.6286 -2.6286 -2.0841 -2.0841 -1.9793 -1.9793 -1.9579 -1.9579 -1.5578 -1.5578 -1.5352 -1.5352 -0.6880 -0.6880 -0.0017 -0.0017 1.6915 1.6915 2.9510 2.9510 3.1872 3.1872 3.7716 3.7716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0037 0.2928 ( 5302 PWs) bands (ev): -28.5073 -28.5073 -28.4388 -28.4388 -20.8110 -20.8110 -20.7364 -20.7364 -19.1097 -19.1097 -15.9483 -15.9483 -13.6407 -13.6407 -9.1693 -9.1693 -8.8717 -8.8717 -8.2057 -8.2057 -8.0774 -8.0774 -5.1575 -5.1575 -4.9654 -4.9654 -4.5608 -4.5608 -3.6611 -3.6611 -3.3308 -3.3308 -2.8179 -2.8179 -2.2374 -2.2374 -2.0151 -2.0151 -1.8433 -1.8433 -1.6889 -1.6889 -1.5078 -1.5078 -0.4397 -0.4397 0.1680 0.1680 1.1502 1.1502 2.8393 2.8393 3.5036 3.5036 4.0279 4.0279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0037 0.6180 ( 5307 PWs) bands (ev): -28.5072 -28.5072 -28.4408 -28.4408 -20.8246 -20.8246 -20.7206 -20.7206 -19.1180 -19.1180 -15.9481 -15.9481 -13.6422 -13.6422 -9.1167 -9.1167 -8.7610 -8.7610 -8.1991 -8.1991 -8.0370 -8.0370 -5.2357 -5.2357 -5.1406 -5.1406 -4.1583 -4.1583 -4.0042 -4.0042 -3.2979 -3.2979 -3.0846 -3.0846 -2.1446 -2.1446 -1.9932 -1.9932 -1.7929 -1.7929 -1.6030 -1.6030 -1.5621 -1.5621 -0.6820 -0.6820 0.1735 0.1735 1.5866 1.5866 2.9672 2.9672 3.1392 3.1392 3.9544 3.9544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0037 0.9432 ( 5301 PWs) bands (ev): -28.5050 -28.5050 -28.4441 -28.4441 -20.8240 -20.8240 -20.7184 -20.7184 -19.1257 -19.1257 -15.9440 -15.9440 -13.6454 -13.6454 -9.0287 -9.0287 -8.8038 -8.8038 -8.1530 -8.1530 -8.0199 -8.0199 -5.2898 -5.2898 -5.1485 -5.1485 -4.2995 -4.2995 -3.7215 -3.7215 -3.5230 -3.5230 -3.0049 -3.0049 -2.2333 -2.2333 -1.9664 -1.9664 -1.8783 -1.8783 -1.6672 -1.6672 -1.5569 -1.5569 -0.6412 -0.6412 0.2809 0.2809 1.6846 1.6846 2.7699 2.7699 3.5284 3.5284 3.7546 3.7546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0037-0.6828 ( 5302 PWs) bands (ev): -28.5029 -28.5029 -28.4453 -28.4453 -20.8104 -20.8104 -20.7313 -20.7313 -19.1252 -19.1252 -15.9403 -15.9403 -13.6472 -13.6472 -9.1058 -9.1058 -8.7852 -8.7852 -8.2215 -8.2215 -7.9971 -7.9971 -5.2938 -5.2938 -4.9854 -4.9854 -4.2146 -4.2146 -4.1012 -4.1012 -3.4414 -3.4414 -2.7096 -2.7096 -2.2831 -2.2831 -1.9522 -1.9522 -1.9342 -1.9342 -1.6473 -1.6473 -1.5555 -1.5555 -0.6881 -0.6881 0.2623 0.2623 1.7351 1.7351 2.9343 2.9343 3.1422 3.1422 3.8066 3.8066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0037-0.3576 ( 5287 PWs) bands (ev): -28.5031 -28.5031 -28.4431 -28.4431 -20.7880 -20.7880 -20.7559 -20.7559 -19.1169 -19.1169 -15.9405 -15.9405 -13.6457 -13.6457 -9.1556 -9.1556 -8.8988 -8.8988 -8.2211 -8.2211 -8.0430 -8.0430 -5.1774 -5.1774 -4.9029 -4.9029 -4.5784 -4.5784 -3.6757 -3.6757 -3.3656 -3.3656 -2.7129 -2.7129 -2.3418 -2.3418 -1.9938 -1.9938 -1.9125 -1.9125 -1.7267 -1.7267 -1.4923 -1.4923 -0.4295 -0.4295 0.2668 0.2668 1.1583 1.1583 2.9605 2.9605 3.5820 3.5820 3.7959 3.7959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0037-0.0324 ( 5288 PWs) bands (ev): -28.5053 -28.5053 -28.4398 -28.4398 -20.7863 -20.7863 -20.7604 -20.7604 -19.1092 -19.1092 -15.9445 -15.9445 -13.6425 -13.6425 -9.0895 -9.0895 -9.0560 -9.0560 -8.1587 -8.1587 -8.1205 -8.1205 -4.9880 -4.9880 -4.9485 -4.9485 -4.8119 -4.8119 -3.3838 -3.3838 -3.0711 -3.0711 -3.0248 -3.0248 -2.3791 -2.3791 -2.0367 -2.0367 -1.8767 -1.8767 -1.8049 -1.8049 -1.4731 -1.4731 0.2079 0.2079 0.2654 0.2654 0.3509 0.3509 3.0463 3.0463 3.7745 3.7745 3.9256 3.9256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2941 0.1464 ( 5279 PWs) bands (ev): -28.5045 -28.5045 -28.4416 -28.4416 -20.7977 -20.7977 -20.7473 -20.7473 -19.1146 -19.1146 -15.9430 -15.9430 -13.6440 -13.6440 -9.1549 -9.1549 -8.8966 -8.8966 -8.2275 -8.2275 -8.0426 -8.0426 -5.1860 -5.1860 -4.8833 -4.8833 -4.5870 -4.5870 -3.6631 -3.6631 -3.4018 -3.4018 -2.6514 -2.6514 -2.3729 -2.3729 -2.0109 -2.0109 -1.8895 -1.8895 -1.7335 -1.7335 -1.4849 -1.4849 -0.4425 -0.4425 0.2808 0.2808 1.1477 1.1477 2.9017 2.9017 3.5800 3.5800 3.8295 3.8295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2941 0.4716 ( 5301 PWs) bands (ev): -28.5050 -28.5050 -28.4441 -28.4441 -20.8240 -20.8240 -20.7184 -20.7184 -19.1257 -19.1257 -15.9440 -15.9440 -13.6454 -13.6454 -9.0287 -9.0287 -8.8038 -8.8038 -8.1530 -8.1530 -8.0199 -8.0199 -5.2898 -5.2898 -5.1485 -5.1485 -4.2995 -4.2995 -3.7215 -3.7215 -3.5230 -3.5230 -3.0049 -3.0049 -2.2333 -2.2333 -1.9664 -1.9664 -1.8783 -1.8783 -1.6672 -1.6672 -1.5569 -1.5569 -0.6412 -0.6412 0.2809 0.2809 1.6846 1.6846 2.7699 2.7699 3.5284 3.5284 3.7546 3.7546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2941 0.7968 ( 5277 PWs) bands (ev): -28.5039 -28.5039 -28.4482 -28.4482 -20.8368 -20.8368 -20.7017 -20.7017 -19.1392 -19.1392 -15.9425 -15.9425 -13.6484 -13.6484 -8.8729 -8.8729 -8.7413 -8.7413 -8.0567 -8.0567 -7.9913 -7.9913 -5.4034 -5.4034 -5.2814 -5.2814 -4.1548 -4.1548 -3.9083 -3.9083 -3.7896 -3.7896 -3.0118 -3.0118 -2.0425 -2.0425 -1.9270 -1.9270 -1.8131 -1.8131 -1.6339 -1.6339 -1.5968 -1.5968 -0.6843 -0.6843 -0.1912 -0.1912 2.4054 2.4054 3.1035 3.1035 3.1520 3.1520 3.6961 3.6962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0399 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2941-0.8292 ( 5300 PWs) bands (ev): -28.5022 -28.5022 -28.4499 -28.4499 -20.8333 -20.8333 -20.7041 -20.7041 -19.1415 -19.1415 -15.9401 -15.9401 -13.6502 -13.6502 -8.8688 -8.8688 -8.7492 -8.7492 -8.0631 -8.0631 -7.9791 -7.9791 -5.3907 -5.3907 -5.2703 -5.2703 -4.1729 -4.1729 -3.9675 -3.9675 -3.7829 -3.7829 -2.9501 -2.9501 -2.0165 -2.0165 -1.9263 -1.9263 -1.8911 -1.8911 -1.6211 -1.6211 -1.5849 -1.5849 -0.6880 -0.6880 -0.1813 -0.1813 2.4813 2.4813 3.0662 3.0662 3.1069 3.1070 3.6887 3.7084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0197 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2941-0.5040 ( 5294 PWs) bands (ev): -28.5019 -28.5019 -28.4473 -28.4473 -20.8150 -20.8150 -20.7250 -20.7250 -19.1304 -19.1304 -15.9391 -15.9391 -13.6489 -13.6489 -9.0288 -9.0288 -8.8101 -8.8101 -8.1476 -8.1476 -8.0135 -8.0135 -5.2632 -5.2632 -5.1546 -5.1546 -4.3176 -4.3176 -3.7473 -3.7473 -3.5766 -3.5766 -2.8957 -2.8957 -2.2891 -2.2891 -1.9315 -1.9315 -1.8937 -1.8937 -1.6788 -1.6788 -1.5644 -1.5644 -0.6487 -0.6487 0.2925 0.2925 1.7225 1.7225 2.8130 2.8130 3.5280 3.5280 3.7560 3.7560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2941-0.1788 ( 5287 PWs) bands (ev): -28.5031 -28.5031 -28.4431 -28.4431 -20.7880 -20.7880 -20.7559 -20.7559 -19.1169 -19.1169 -15.9405 -15.9405 -13.6457 -13.6457 -9.1556 -9.1556 -8.8988 -8.8988 -8.2211 -8.2211 -8.0430 -8.0430 -5.1774 -5.1774 -4.9029 -4.9029 -4.5784 -4.5784 -3.6757 -3.6757 -3.3656 -3.3656 -2.7129 -2.7129 -2.3418 -2.3418 -1.9938 -1.9938 -1.9125 -1.9125 -1.7267 -1.7267 -1.4923 -1.4923 -0.4295 -0.4295 0.2668 0.2668 1.1583 1.1583 2.9605 2.9605 3.5820 3.5820 3.7959 3.7959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1578 0.8785 ( 5308 PWs) bands (ev): -28.5031 -28.5031 -28.4431 -28.4431 -20.7881 -20.7881 -20.7558 -20.7558 -19.1171 -19.1171 -15.9403 -15.9403 -13.6456 -13.6456 -9.2126 -9.2126 -8.8026 -8.8026 -8.2971 -8.2971 -8.0053 -8.0053 -5.2447 -5.2447 -4.7197 -4.7197 -4.3512 -4.3512 -4.2349 -4.2349 -3.3698 -3.3698 -2.6286 -2.6286 -2.0841 -2.0841 -1.9793 -1.9793 -1.9579 -1.9579 -1.5578 -1.5578 -1.5352 -1.5352 -0.6880 -0.6880 -0.0017 -0.0017 1.6915 1.6915 2.9510 2.9510 3.1872 3.1872 3.7716 3.7716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1578 1.2037 ( 5302 PWs) bands (ev): -28.5029 -28.5029 -28.4453 -28.4453 -20.8104 -20.8104 -20.7313 -20.7313 -19.1252 -19.1252 -15.9403 -15.9403 -13.6472 -13.6472 -9.1058 -9.1058 -8.7852 -8.7852 -8.2215 -8.2215 -7.9971 -7.9971 -5.2938 -5.2938 -4.9854 -4.9854 -4.2146 -4.2146 -4.1012 -4.1012 -3.4414 -3.4414 -2.7096 -2.7096 -2.2831 -2.2831 -1.9522 -1.9522 -1.9342 -1.9342 -1.6473 -1.6473 -1.5555 -1.5555 -0.6881 -0.6881 0.2623 0.2623 1.7351 1.7351 2.9343 2.9343 3.1423 3.1423 3.8066 3.8066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1578 1.5289 ( 5300 PWs) bands (ev): -28.5022 -28.5022 -28.4499 -28.4499 -20.8333 -20.8333 -20.7041 -20.7041 -19.1415 -19.1415 -15.9401 -15.9401 -13.6502 -13.6502 -8.8688 -8.8688 -8.7492 -8.7492 -8.0631 -8.0631 -7.9791 -7.9791 -5.3907 -5.3907 -5.2703 -5.2703 -4.1729 -4.1729 -3.9675 -3.9675 -3.7829 -3.7829 -2.9501 -2.9501 -2.0165 -2.0165 -1.9263 -1.9263 -1.8911 -1.8911 -1.6211 -1.6211 -1.5849 -1.5849 -0.6880 -0.6880 -0.1813 -0.1813 2.4813 2.4813 3.0662 3.0662 3.1069 3.1070 3.6887 3.7087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0197 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1578-0.0971 ( 5262 PWs) bands (ev): -28.5018 -28.5018 -28.4524 -28.4524 -20.8415 -20.8415 -20.6936 -20.6936 -19.1497 -19.1497 -15.9398 -15.9398 -13.6516 -13.6516 -8.7456 -8.7456 -8.7197 -8.7197 -7.9913 -7.9913 -7.9577 -7.9577 -5.4255 -5.4255 -5.3979 -5.3979 -4.1635 -4.1635 -4.1384 -4.1384 -3.8481 -3.8481 -2.9736 -2.9736 -1.9106 -1.9106 -1.8720 -1.8720 -1.6740 -1.6740 -1.6359 -1.6359 -1.5324 -1.5324 -0.6969 -0.6969 -0.6784 -0.6784 3.1706 3.1706 3.1789 3.1789 3.1975 3.1975 3.4102 3.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.2345 ev ! total energy = -243.58272418 Ry Harris-Foulkes estimate = -243.58272418 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -190.82914350 Ry hartree contribution = 113.53859675 Ry xc contribution = -54.24771933 Ry ewald contribution = -112.04432216 Ry smearing contrib. (-TS) = -0.00013594 Ry convergence has been achieved in 12 iterations Writing output data file H4NF2.save init_run : 7.92s CPU 8.08s WALL ( 1 calls) electrons : 258.67s CPU 262.54s WALL ( 1 calls) Called by init_run: wfcinit : 7.65s CPU 7.76s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 214.70s CPU 218.10s WALL ( 12 calls) sum_band : 43.40s CPU 43.74s WALL ( 12 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.18s CPU 0.18s WALL ( 13 calls) newd : 0.16s CPU 0.17s WALL ( 13 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.39s WALL ( 2800 calls) cegterg : 211.86s CPU 213.83s WALL ( 1344 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.76s WALL ( 1344 calls) addusdens : 0.15s CPU 0.15s WALL ( 12 calls) Called by *egterg: h_psi : 178.63s CPU 180.20s WALL ( 4894 calls) s_psi : 2.22s CPU 2.21s WALL ( 4894 calls) g_psi : 0.21s CPU 0.19s WALL ( 3438 calls) cdiaghg : 25.08s CPU 25.22s WALL ( 4782 calls) cegterg:over : 3.64s CPU 3.79s WALL ( 3438 calls) cegterg:upda : 3.31s CPU 3.30s WALL ( 3438 calls) cegterg:last : 1.32s CPU 1.33s WALL ( 1344 calls) cdiaghg:chol : 1.61s CPU 1.50s WALL ( 4782 calls) cdiaghg:inve : 0.84s CPU 0.85s WALL ( 4782 calls) cdiaghg:para : 1.32s CPU 1.40s WALL ( 9564 calls) Called by h_psi: h_psi:vloc : 171.34s CPU 172.82s WALL ( 4894 calls) h_psi:vnl : 6.87s CPU 6.94s WALL ( 4894 calls) add_vuspsi : 2.36s CPU 2.53s WALL ( 4894 calls) General routines calbec : 6.16s CPU 6.02s WALL ( 6238 calls) fft : 0.34s CPU 0.32s WALL ( 387 calls) ffts : 0.04s CPU 0.04s WALL ( 100 calls) fftw : 189.10s CPU 190.27s WALL ( 889848 calls) interpolate : 0.13s CPU 0.14s WALL ( 100 calls) Parallel routines fft_scatter : 50.42s CPU 50.43s WALL ( 890335 calls) PWSCF : 4m33.34s CPU 4m41.99s WALL This run was terminated on: 18: 1: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=