Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:25:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 54 34 10 1514 746 124 Max 55 35 11 1517 765 126 Sum 1957 1241 371 54539 27313 4491 bravais-lattice index = 14 lattice parameter (alat) = 9.8513 a.u. unit-cell volume = 571.9767 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.851338 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.595896 celldm(5)= 0.595896 celldm(6)= 0.595896 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.595896 0.803062 0.000000 ) a(3) = ( 0.595896 0.299857 0.744979 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.742030 -0.501213 ) b(2) = ( 0.000000 1.245235 -0.501213 ) b(3) = ( 0.000000 0.000000 1.342320 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2237200), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4474400), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6711601), wk = 0.0046296 k( 5) = ( 0.0000000 0.2075391 -0.0835354), wk = 0.0092593 k( 6) = ( 0.0000000 0.2075391 0.1401846), wk = 0.0092593 k( 7) = ( 0.0000000 0.2075391 0.3639046), wk = 0.0092593 k( 8) = ( 0.0000000 0.2075391 -0.7546955), wk = 0.0092593 k( 9) = ( 0.0000000 0.2075391 -0.5309755), wk = 0.0092593 k( 10) = ( 0.0000000 0.2075391 -0.3072555), wk = 0.0092593 k( 11) = ( 0.0000000 0.4150782 -0.1670709), wk = 0.0092593 k( 12) = ( 0.0000000 0.4150782 0.0566491), wk = 0.0092593 k( 13) = ( 0.0000000 0.4150782 0.2803692), wk = 0.0092593 k( 14) = ( 0.0000000 0.4150782 -0.8382309), wk = 0.0092593 k( 15) = ( 0.0000000 0.4150782 -0.6145109), wk = 0.0092593 k( 16) = ( 0.0000000 0.4150782 -0.3907909), wk = 0.0092593 k( 17) = ( 0.0000000 -0.6226173 0.2506063), wk = 0.0046296 k( 18) = ( 0.0000000 -0.6226173 0.4743264), wk = 0.0092593 k( 19) = ( 0.0000000 -0.6226173 0.6980464), wk = 0.0092593 k( 20) = ( 0.0000000 -0.6226173 -0.4205537), wk = 0.0046296 k( 21) = ( 0.1666667 -0.1236717 -0.0835354), wk = 0.0092593 k( 22) = ( 0.1666667 -0.1236717 0.1401846), wk = 0.0092593 k( 23) = ( 0.1666667 -0.1236717 0.3639046), wk = 0.0092593 k( 24) = ( 0.1666667 -0.1236717 -0.7546955), wk = 0.0092593 k( 25) = ( 0.1666667 -0.1236717 -0.5309755), wk = 0.0092593 k( 26) = ( 0.1666667 -0.1236717 -0.3072555), wk = 0.0092593 k( 27) = ( 0.1666667 0.0838674 -0.1670709), wk = 0.0092593 k( 28) = ( 0.1666667 0.0838674 0.0566491), wk = 0.0092593 k( 29) = ( 0.1666667 0.0838674 0.2803692), wk = 0.0092593 k( 30) = ( 0.1666667 0.0838674 -0.8382309), wk = 0.0092593 k( 31) = ( 0.1666667 0.0838674 -0.6145109), wk = 0.0092593 k( 32) = ( 0.1666667 0.0838674 -0.3907909), wk = 0.0092593 k( 33) = ( 0.1666667 0.2914065 -0.2506063), wk = 0.0092593 k( 34) = ( 0.1666667 0.2914065 -0.0268863), wk = 0.0092593 k( 35) = ( 0.1666667 0.2914065 0.1968337), wk = 0.0092593 k( 36) = ( 0.1666667 0.2914065 -0.9217664), wk = 0.0092593 k( 37) = ( 0.1666667 0.2914065 -0.6980464), wk = 0.0092593 k( 38) = ( 0.1666667 0.2914065 -0.4743264), wk = 0.0092593 k( 39) = ( 0.1666667 -0.7462890 0.1670709), wk = 0.0092593 k( 40) = ( 0.1666667 -0.7462890 0.3907909), wk = 0.0092593 k( 41) = ( 0.1666667 -0.7462890 0.6145109), wk = 0.0092593 k( 42) = ( 0.1666667 -0.7462890 -0.5040892), wk = 0.0092593 k( 43) = ( 0.1666667 -0.7462890 -0.2803692), wk = 0.0092593 k( 44) = ( 0.1666667 -0.7462890 -0.0566491), wk = 0.0092593 k( 45) = ( 0.1666667 -0.5387499 0.0835354), wk = 0.0092593 k( 46) = ( 0.1666667 -0.5387499 0.3072555), wk = 0.0092593 k( 47) = ( 0.1666667 -0.5387499 0.5309755), wk = 0.0092593 k( 48) = ( 0.1666667 -0.5387499 -0.5876246), wk = 0.0092593 k( 49) = ( 0.1666667 -0.5387499 -0.3639046), wk = 0.0092593 k( 50) = ( 0.1666667 -0.5387499 -0.1401846), wk = 0.0092593 k( 51) = ( 0.1666667 -0.3312108 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.3312108 0.2237200), wk = 0.0092593 k( 53) = ( 0.1666667 -0.3312108 0.4474400), wk = 0.0092593 k( 54) = ( 0.1666667 -0.3312108 -0.6711601), wk = 0.0092593 k( 55) = ( 0.1666667 -0.3312108 -0.4474400), wk = 0.0092593 k( 56) = ( 0.1666667 -0.3312108 -0.2237200), wk = 0.0092593 k( 57) = ( 0.3333333 -0.2473435 -0.1670709), wk = 0.0092593 k( 58) = ( 0.3333333 -0.2473435 0.0566491), wk = 0.0092593 k( 59) = ( 0.3333333 -0.2473435 0.2803692), wk = 0.0092593 k( 60) = ( 0.3333333 -0.2473435 -0.8382309), wk = 0.0092593 k( 61) = ( 0.3333333 -0.2473435 -0.6145109), wk = 0.0092593 k( 62) = ( 0.3333333 -0.2473435 -0.3907909), wk = 0.0092593 k( 63) = ( 0.3333333 -0.0398044 -0.2506063), wk = 0.0092593 k( 64) = ( 0.3333333 -0.0398044 -0.0268863), wk = 0.0092593 k( 65) = ( 0.3333333 -0.0398044 0.1968337), wk = 0.0092593 k( 66) = ( 0.3333333 -0.0398044 -0.9217664), wk = 0.0092593 k( 67) = ( 0.3333333 -0.0398044 -0.6980464), wk = 0.0092593 k( 68) = ( 0.3333333 -0.0398044 -0.4743264), wk = 0.0092593 k( 69) = ( 0.3333333 0.1677347 -0.3341418), wk = 0.0092593 k( 70) = ( 0.3333333 0.1677347 -0.1104218), wk = 0.0092593 k( 71) = ( 0.3333333 0.1677347 0.1132983), wk = 0.0092593 k( 72) = ( 0.3333333 0.1677347 -1.0053018), wk = 0.0092593 k( 73) = ( 0.3333333 0.1677347 -0.7815818), wk = 0.0092593 k( 74) = ( 0.3333333 0.1677347 -0.5578618), wk = 0.0092593 k( 75) = ( 0.3333333 -0.8699608 0.0835354), wk = 0.0092593 k( 76) = ( 0.3333333 -0.8699608 0.3072555), wk = 0.0092593 k( 77) = ( 0.3333333 -0.8699608 0.5309755), wk = 0.0092593 k( 78) = ( 0.3333333 -0.8699608 -0.5876246), wk = 0.0092593 k( 79) = ( 0.3333333 -0.8699608 -0.3639046), wk = 0.0092593 k( 80) = ( 0.3333333 -0.8699608 -0.1401846), wk = 0.0092593 k( 81) = ( 0.3333333 -0.6624217 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.6624217 0.2237200), wk = 0.0092593 k( 83) = ( 0.3333333 -0.6624217 0.4474400), wk = 0.0092593 k( 84) = ( 0.3333333 -0.6624217 -0.6711601), wk = 0.0092593 k( 85) = ( 0.3333333 -0.6624217 -0.4474400), wk = 0.0092593 k( 86) = ( 0.3333333 -0.6624217 -0.2237200), wk = 0.0092593 k( 87) = ( 0.3333333 -0.4548826 -0.0835354), wk = 0.0092593 k( 88) = ( 0.3333333 -0.4548826 0.1401846), wk = 0.0092593 k( 89) = ( 0.3333333 -0.4548826 0.3639046), wk = 0.0092593 k( 90) = ( 0.3333333 -0.4548826 -0.7546955), wk = 0.0092593 k( 91) = ( 0.3333333 -0.4548826 -0.5309755), wk = 0.0092593 k( 92) = ( 0.3333333 -0.4548826 -0.3072555), wk = 0.0092593 k( 93) = ( -0.5000000 0.3710152 0.2506063), wk = 0.0046296 k( 94) = ( -0.5000000 0.3710152 0.4743264), wk = 0.0092593 k( 95) = ( -0.5000000 0.3710152 0.6980464), wk = 0.0092593 k( 96) = ( -0.5000000 0.3710152 -0.4205537), wk = 0.0046296 k( 97) = ( -0.5000000 0.5785543 0.1670709), wk = 0.0092593 k( 98) = ( -0.5000000 0.5785543 0.3907909), wk = 0.0092593 k( 99) = ( -0.5000000 0.5785543 0.6145109), wk = 0.0092593 k( 100) = ( -0.5000000 0.5785543 -0.5040892), wk = 0.0092593 k( 101) = ( -0.5000000 0.5785543 -0.2803692), wk = 0.0092593 k( 102) = ( -0.5000000 0.5785543 -0.0566491), wk = 0.0092593 k( 103) = ( -0.5000000 0.7860934 0.0835354), wk = 0.0092593 k( 104) = ( -0.5000000 0.7860934 0.3072555), wk = 0.0092593 k( 105) = ( -0.5000000 0.7860934 0.5309755), wk = 0.0092593 k( 106) = ( -0.5000000 0.7860934 -0.5876246), wk = 0.0092593 k( 107) = ( -0.5000000 0.7860934 -0.3639046), wk = 0.0092593 k( 108) = ( -0.5000000 0.7860934 -0.1401846), wk = 0.0092593 k( 109) = ( -0.5000000 -0.2516021 0.5012127), wk = 0.0046296 k( 110) = ( -0.5000000 -0.2516021 0.7249327), wk = 0.0092593 k( 111) = ( -0.5000000 -0.2516021 0.9486527), wk = 0.0092593 k( 112) = ( -0.5000000 -0.2516021 -0.1699474), 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: 54539 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 27313 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 212, 68) NL pseudopotentials 0.18 Mb ( 106, 112) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1517) G-vector shells 0.01 Mb ( 1261) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 212, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.23 Mb ( 112, 2, 68) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms Starting wfc are 64 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 5.2 secs per-process dynamical memory: 33.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 21.8 secs total energy = -387.00083029 Ry Harris-Foulkes estimate = -388.14093184 Ry estimated scf accuracy < 1.40363265 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 2.0 total cpu time spent up to now is 37.7 secs total energy = -387.14543424 Ry Harris-Foulkes estimate = -390.00067468 Ry estimated scf accuracy < 8.84626175 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 2.0 total cpu time spent up to now is 53.5 secs total energy = -387.95970074 Ry Harris-Foulkes estimate = -387.95777607 Ry estimated scf accuracy < 0.24713969 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 1.8 total cpu time spent up to now is 65.8 secs total energy = -387.89790286 Ry Harris-Foulkes estimate = -387.96011025 Ry estimated scf accuracy < 0.25757669 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 77.8 secs total energy = -387.91109059 Ry Harris-Foulkes estimate = -387.91681571 Ry estimated scf accuracy < 0.02481667 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-05, avg # of iterations = 1.9 total cpu time spent up to now is 90.3 secs total energy = -387.91005272 Ry Harris-Foulkes estimate = -387.91784662 Ry estimated scf accuracy < 0.05879336 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 101.9 secs total energy = -387.91278317 Ry Harris-Foulkes estimate = -387.91315363 Ry estimated scf accuracy < 0.00542318 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-06, avg # of iterations = 1.4 total cpu time spent up to now is 113.8 secs total energy = -387.91241924 Ry Harris-Foulkes estimate = -387.91297945 Ry estimated scf accuracy < 0.00336862 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-06, avg # of iterations = 1.0 total cpu time spent up to now is 125.5 secs total energy = -387.91219993 Ry Harris-Foulkes estimate = -387.91247175 Ry estimated scf accuracy < 0.00125289 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 1.2 total cpu time spent up to now is 137.3 secs total energy = -387.91219322 Ry Harris-Foulkes estimate = -387.91224404 Ry estimated scf accuracy < 0.00026914 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-07, avg # of iterations = 1.0 total cpu time spent up to now is 149.0 secs total energy = -387.91219102 Ry Harris-Foulkes estimate = -387.91220975 Ry estimated scf accuracy < 0.00011255 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-07, avg # of iterations = 1.0 total cpu time spent up to now is 160.6 secs total energy = -387.91220147 Ry Harris-Foulkes estimate = -387.91220222 Ry estimated scf accuracy < 0.00000320 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-09, avg # of iterations = 1.0 total cpu time spent up to now is 172.3 secs total energy = -387.91220190 Ry Harris-Foulkes estimate = -387.91220193 Ry estimated scf accuracy < 0.00000018 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 186.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3379 PWs) bands (ev): -25.1984 -25.1984 -24.1279 -24.1279 -21.3599 -21.3599 -21.1736 -21.1736 -21.1733 -21.1733 -21.0032 -21.0032 -21.0032 -21.0032 -20.2621 -20.2621 -7.3193 -7.3193 -7.3010 -7.3010 -7.0141 -7.0141 -5.3454 -5.3454 -4.8801 -4.8801 -4.8423 -4.8423 -3.5194 -3.5194 -3.0905 -3.0905 -3.0562 -3.0562 -2.4326 -2.4326 -2.3962 -2.3962 -2.3927 -2.3927 -2.0194 -2.0194 -1.6489 -1.6489 -1.3846 -1.3846 -1.3629 -1.3629 -1.3519 -1.3519 -1.3444 -1.3444 -1.3241 -1.3241 -1.1982 -1.1982 -1.1625 -1.1625 -0.0674 -0.0674 -0.0429 -0.0429 -0.0302 -0.0302 10.8521 10.8521 16.4863 16.4864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2237 ( 3391 PWs) bands (ev): -25.1349 -25.1349 -24.2139 -24.2139 -21.3211 -21.3211 -21.1935 -21.1935 -21.1117 -21.1117 -21.0257 -21.0257 -21.0170 -21.0170 -20.3004 -20.3004 -7.1877 -7.1877 -7.1684 -7.1684 -6.9498 -6.9498 -5.5023 -5.5023 -5.1414 -5.1414 -5.0931 -5.0931 -3.3301 -3.3301 -2.9875 -2.9875 -2.9408 -2.9408 -2.4858 -2.4858 -2.3632 -2.3632 -2.2612 -2.2612 -1.9517 -1.9517 -1.6159 -1.6159 -1.5354 -1.5354 -1.3932 -1.3932 -1.3594 -1.3594 -1.3374 -1.3374 -1.2500 -1.2500 -1.2424 -1.2424 -1.0732 -1.0732 -0.1486 -0.1486 -0.1214 -0.1214 -0.1061 -0.1061 11.2255 11.2255 16.0339 16.0339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 0.4474 ( 3406 PWs) bands (ev): -24.9577 -24.9577 -24.4322 -24.4322 -21.2427 -21.2427 -21.2180 -21.2180 -21.1332 -21.1332 -21.0683 -21.0683 -20.8767 -20.8767 -20.4223 -20.4223 -6.8311 -6.8311 -6.8004 -6.8004 -6.7314 -6.7314 -5.8815 -5.8815 -5.6990 -5.6990 -5.6299 -5.6299 -2.9522 -2.9522 -2.9162 -2.9162 -2.7069 -2.7069 -2.3389 -2.3389 -2.3062 -2.3062 -2.1491 -2.1491 -1.9002 -1.9002 -1.7531 -1.7531 -1.6909 -1.6909 -1.5486 -1.5486 -1.4148 -1.4148 -1.3468 -1.3468 -1.1479 -1.1479 -1.0077 -1.0077 -0.8160 -0.8160 -0.3664 -0.3664 -0.3322 -0.3322 -0.3046 -0.3046 12.2098 12.2098 14.9051 14.9051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9918 0.9918 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6712 ( 3418 PWs) bands (ev): -24.7043 -24.7043 -24.7043 -24.7043 -21.1996 -21.1996 -21.1996 -21.1996 -21.1515 -21.1515 -21.1515 -21.1515 -20.6282 -20.6282 -20.6282 -20.6282 -6.4398 -6.4398 -6.4398 -6.4398 -6.2638 -6.2638 -6.2638 -6.2638 -6.1944 -6.1944 -6.1944 -6.1944 -2.7321 -2.7321 -2.7321 -2.7321 -2.5971 -2.5971 -2.5970 -2.5970 -2.0236 -2.0236 -2.0236 -2.0236 -2.0013 -2.0013 -2.0013 -2.0013 -1.6964 -1.6964 -1.6964 -1.6964 -1.3861 -1.3861 -1.3860 -1.3860 -0.7978 -0.7978 -0.7978 -0.7978 -0.6386 -0.6386 -0.6386 -0.6386 -0.5189 -0.5189 -0.5189 -0.5189 13.5263 13.5263 13.5263 13.5263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2075-0.0835 ( 3391 PWs) bands (ev): -25.1349 -25.1349 -24.2139 -24.2139 -21.3211 -21.3211 -21.1935 -21.1935 -21.1117 -21.1117 -21.0257 -21.0257 -21.0170 -21.0170 -20.3004 -20.3004 -7.1877 -7.1877 -7.1684 -7.1684 -6.9498 -6.9498 -5.5023 -5.5023 -5.1414 -5.1414 -5.0931 -5.0931 -3.3301 -3.3301 -2.9875 -2.9875 -2.9408 -2.9408 -2.4858 -2.4858 -2.3632 -2.3632 -2.2612 -2.2612 -1.9517 -1.9517 -1.6159 -1.6159 -1.5354 -1.5354 -1.3932 -1.3932 -1.3594 -1.3594 -1.3374 -1.3374 -1.2500 -1.2500 -1.2424 -1.2424 -1.0731 -1.0731 -0.1486 -0.1486 -0.1214 -0.1214 -0.1061 -0.1061 11.2255 11.2255 16.0339 16.0339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2075 0.1402 ( 3394 PWs) bands (ev): -25.1195 -25.1195 -24.2345 -24.2345 -21.3240 -21.3240 -21.2263 -21.2263 -21.0767 -21.0767 -21.0505 -21.0505 -20.9851 -20.9851 -20.3023 -20.3023 -7.2644 -7.2644 -7.1379 -7.1379 -6.8081 -6.8081 -5.7086 -5.7086 -5.1696 -5.1696 -4.9253 -4.9253 -3.3362 -3.3362 -3.0417 -3.0417 -2.8456 -2.8456 -2.5360 -2.5360 -2.4048 -2.4048 -2.1577 -2.1577 -2.0383 -2.0383 -1.6221 -1.6221 -1.4761 -1.4761 -1.4294 -1.4294 -1.4161 -1.4161 -1.3350 -1.3350 -1.2767 -1.2767 -1.1842 -1.1842 -1.0295 -1.0295 -0.3381 -0.3381 -0.0499 -0.0499 -0.0342 -0.0342 11.3175 11.3175 15.9603 15.9604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2075 0.3639 ( 3426 PWs) bands (ev): -24.9930 -24.9930 -24.3842 -24.3842 -21.3017 -21.3017 -21.2554 -21.2554 -21.1802 -21.1802 -21.0160 -21.0160 -20.8472 -20.8472 -20.3631 -20.3631 -7.0984 -7.0984 -7.0027 -7.0027 -6.4268 -6.4268 -6.1691 -6.1691 -5.4074 -5.4074 -5.1964 -5.1964 -3.1636 -3.1636 -2.9060 -2.9060 -2.6318 -2.6318 -2.4987 -2.4987 -2.3461 -2.3461 -2.1888 -2.1888 -1.8703 -1.8703 -1.8292 -1.8292 -1.6144 -1.6144 -1.5783 -1.5783 -1.4798 -1.4798 -1.2894 -1.2894 -1.2540 -1.2540 -1.1307 -1.1307 -0.7016 -0.7016 -0.5744 -0.5744 -0.1324 -0.1324 -0.1041 -0.1041 12.0608 12.0608 15.3815 15.3815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2075-0.7547 ( 3423 PWs) bands (ev): -24.7847 -24.7847 -24.6090 -24.6090 -21.2899 -21.2899 -21.2463 -21.2463 -21.2344 -21.2344 -21.0600 -21.0600 -20.6295 -20.6295 -20.5078 -20.5078 -6.7490 -6.7490 -6.6950 -6.6950 -6.6382 -6.6382 -5.9102 -5.9102 -5.8424 -5.8424 -5.7351 -5.7351 -2.9639 -2.9639 -2.6883 -2.6883 -2.5463 -2.5463 -2.4373 -2.4373 -2.2982 -2.2982 -2.1657 -2.1657 -2.0477 -2.0477 -1.8583 -1.8583 -1.7589 -1.7589 -1.6350 -1.6350 -1.4608 -1.4608 -1.3481 -1.3481 -0.9869 -0.9869 -0.9686 -0.9686 -0.8528 -0.8528 -0.4028 -0.4028 -0.3186 -0.3186 -0.2868 -0.2868 13.2176 13.2176 14.2046 14.2046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9632 0.9632 0.8722 0.8722 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2075-0.5310 ( 3420 PWs) bands (ev): -24.8456 -24.8456 -24.5438 -24.5438 -21.3245 -21.3245 -21.1806 -21.1806 -21.1651 -21.1651 -21.1364 -21.1364 -20.7206 -20.7206 -20.4443 -20.4443 -6.9987 -6.9987 -6.4189 -6.4189 -6.3378 -6.3378 -6.2570 -6.2570 -6.1483 -6.1483 -5.4011 -5.4011 -2.9407 -2.9407 -2.7577 -2.7577 -2.6008 -2.6008 -2.4749 -2.4749 -2.3918 -2.3918 -2.0454 -2.0454 -1.9380 -1.9380 -1.8594 -1.8594 -1.7925 -1.7925 -1.5132 -1.5132 -1.4272 -1.4272 -1.3608 -1.3608 -1.2142 -1.2142 -0.8160 -0.8160 -0.6429 -0.6429 -0.6021 -0.6021 -0.5375 -0.5375 -0.0997 -0.0997 12.9075 12.9075 14.4943 14.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2075-0.3073 ( 3416 PWs) bands (ev): -25.0359 -25.0359 -24.3318 -24.3318 -21.3020 -21.3020 -21.2272 -21.2272 -21.0943 -21.0943 -21.0719 -21.0719 -20.9368 -20.9368 -20.3393 -20.3393 -7.1681 -7.1681 -6.8488 -6.8488 -6.7689 -6.7689 -5.8104 -5.8104 -5.5993 -5.5993 -5.1179 -5.1179 -3.1026 -3.1026 -2.9936 -2.9936 -2.6934 -2.6934 -2.6071 -2.6071 -2.3001 -2.3001 -2.0781 -2.0781 -1.9115 -1.9115 -1.7836 -1.7836 -1.6251 -1.6251 -1.5036 -1.5036 -1.3579 -1.3579 -1.3381 -1.3381 -1.2622 -1.2622 -1.0839 -1.0839 -0.8965 -0.8965 -0.3449 -0.3449 -0.3321 -0.3321 -0.0289 -0.0289 11.8204 11.8204 15.5400 15.5400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0329 0.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4151-0.1671 ( 3406 PWs) bands (ev): -24.9577 -24.9577 -24.4322 -24.4322 -21.2427 -21.2427 -21.2180 -21.2180 -21.1332 -21.1332 -21.0683 -21.0683 -20.8767 -20.8767 -20.4223 -20.4223 -6.8311 -6.8311 -6.8004 -6.8004 -6.7314 -6.7314 -5.8815 -5.8815 -5.6990 -5.6990 -5.6299 -5.6299 -2.9522 -2.9522 -2.9162 -2.9162 -2.7069 -2.7069 -2.3389 -2.3389 -2.3062 -2.3062 -2.1491 -2.1491 -1.9002 -1.9002 -1.7531 -1.7531 -1.6909 -1.6909 -1.5486 -1.5486 -1.4148 -1.4148 -1.3468 -1.3468 -1.1479 -1.1479 -1.0077 -1.0077 -0.8160 -0.8160 -0.3664 -0.3664 -0.3322 -0.3322 -0.3046 -0.3046 12.2098 12.2098 14.9051 14.9051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9918 0.9918 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4151 0.0566 ( 3426 PWs) bands (ev): -24.9930 -24.9930 -24.3842 -24.3842 -21.3017 -21.3017 -21.2554 -21.2554 -21.1802 -21.1802 -21.0160 -21.0160 -20.8472 -20.8472 -20.3631 -20.3631 -7.0984 -7.0984 -7.0027 -7.0027 -6.4268 -6.4268 -6.1691 -6.1691 -5.4074 -5.4074 -5.1964 -5.1964 -3.1636 -3.1636 -2.9060 -2.9060 -2.6318 -2.6318 -2.4987 -2.4987 -2.3461 -2.3461 -2.1888 -2.1888 -1.8703 -1.8703 -1.8292 -1.8292 -1.6144 -1.6144 -1.5783 -1.5783 -1.4798 -1.4798 -1.2894 -1.2894 -1.2540 -1.2540 -1.1307 -1.1307 -0.7016 -0.7016 -0.5744 -0.5744 -0.1324 -0.1324 -0.1041 -0.1041 12.0608 12.0608 15.3815 15.3816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4151 0.2804 ( 3424 PWs) bands (ev): -24.9450 -24.9450 -24.4197 -24.4197 -21.3517 -21.3517 -21.3199 -21.3199 -21.2724 -21.2724 -21.0063 -21.0063 -20.7012 -20.7012 -20.3237 -20.3237 -7.1686 -7.1686 -7.0820 -7.0820 -6.5543 -6.5543 -5.9378 -5.9378 -5.2385 -5.2385 -5.0303 -5.0303 -3.3294 -3.3294 -2.8605 -2.8605 -2.6028 -2.6028 -2.4602 -2.4602 -2.3273 -2.3273 -2.2168 -2.2168 -1.9025 -1.9025 -1.8975 -1.8975 -1.8056 -1.8056 -1.6207 -1.6207 -1.5422 -1.5422 -1.3831 -1.3831 -1.3027 -1.3027 -1.1224 -1.1224 -0.8392 -0.8392 -0.3365 -0.3365 -0.0540 -0.0540 -0.0127 -0.0127 12.5063 12.5063 15.5285 15.5288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4151-0.8382 ( 3425 PWs) bands (ev): -24.8323 -24.8323 -24.5315 -24.5315 -21.4248 -21.4248 -21.3097 -21.3097 -21.2966 -21.2966 -21.0121 -21.0121 -20.5696 -20.5696 -20.3733 -20.3733 -7.0336 -7.0336 -6.9723 -6.9723 -6.8281 -6.8281 -5.4964 -5.4964 -5.4275 -5.4275 -5.2728 -5.2728 -3.2885 -3.2885 -2.6850 -2.6850 -2.5952 -2.5952 -2.4691 -2.4691 -2.3601 -2.3601 -2.2996 -2.2996 -2.0885 -2.0885 -1.8016 -1.8016 -1.7477 -1.7477 -1.6636 -1.6636 -1.5610 -1.5610 -1.3177 -1.3177 -1.2786 -1.2786 -1.0760 -1.0760 -1.0420 -1.0420 -0.1550 -0.1550 -0.0914 -0.0914 -0.0800 -0.0800 13.3657 13.3657 14.9874 14.9874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4151-0.6145 ( 3422 PWs) bands (ev): -24.6884 -24.6884 -24.6875 -24.6875 -21.4151 -21.4151 -21.2659 -21.2659 -21.2462 -21.2462 -21.0560 -21.0560 -20.5218 -20.5218 -20.4795 -20.4795 -7.0196 -7.0196 -6.6850 -6.6850 -6.6558 -6.6558 -5.8866 -5.8866 -5.7894 -5.7894 -5.2592 -5.2592 -2.9765 -2.9765 -2.7795 -2.7795 -2.7438 -2.7438 -2.4828 -2.4828 -2.3139 -2.3139 -2.1242 -2.1242 -2.0267 -2.0267 -1.9418 -1.9418 -1.7123 -1.7123 -1.5652 -1.5652 -1.4875 -1.4875 -1.3423 -1.3423 -1.2644 -1.2644 -0.9554 -0.9554 -0.8843 -0.8843 -0.3922 -0.3922 -0.3040 -0.3040 -0.0103 -0.0103 13.9244 13.9245 14.1790 14.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7212 0.7212 0.0137 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4151-0.3908 ( 3420 PWs) bands (ev): -24.8456 -24.8456 -24.5438 -24.5438 -21.3245 -21.3245 -21.1806 -21.1806 -21.1651 -21.1651 -21.1364 -21.1364 -20.7206 -20.7206 -20.4443 -20.4443 -6.9987 -6.9987 -6.4189 -6.4189 -6.3378 -6.3378 -6.2570 -6.2570 -6.1483 -6.1483 -5.4011 -5.4011 -2.9407 -2.9407 -2.7577 -2.7577 -2.6008 -2.6008 -2.4749 -2.4749 -2.3918 -2.3918 -2.0454 -2.0454 -1.9380 -1.9380 -1.8594 -1.8594 -1.7925 -1.7925 -1.5132 -1.5132 -1.4272 -1.4272 -1.3608 -1.3608 -1.2142 -1.2142 -0.8160 -0.8160 -0.6429 -0.6429 -0.6021 -0.6021 -0.5375 -0.5375 -0.0997 -0.0997 12.9075 12.9075 14.4943 14.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6226 0.2506 ( 3418 PWs) bands (ev): -24.7043 -24.7043 -24.7043 -24.7043 -21.1996 -21.1996 -21.1996 -21.1996 -21.1515 -21.1515 -21.1515 -21.1515 -20.6282 -20.6282 -20.6282 -20.6282 -6.4398 -6.4398 -6.4398 -6.4398 -6.2638 -6.2638 -6.2638 -6.2638 -6.1944 -6.1944 -6.1944 -6.1944 -2.7321 -2.7321 -2.7321 -2.7321 -2.5971 -2.5971 -2.5970 -2.5970 -2.0236 -2.0236 -2.0236 -2.0236 -2.0013 -2.0013 -2.0013 -2.0013 -1.6964 -1.6964 -1.6964 -1.6964 -1.3861 -1.3861 -1.3860 -1.3860 -0.7978 -0.7978 -0.7978 -0.7978 -0.6386 -0.6386 -0.6386 -0.6386 -0.5189 -0.5189 -0.5189 -0.5189 13.5263 13.5263 13.5263 13.5263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6226 0.4743 ( 3423 PWs) bands (ev): -24.7847 -24.7847 -24.6090 -24.6090 -21.2899 -21.2899 -21.2463 -21.2463 -21.2344 -21.2344 -21.0600 -21.0600 -20.6295 -20.6295 -20.5078 -20.5078 -6.7490 -6.7490 -6.6949 -6.6949 -6.6382 -6.6382 -5.9102 -5.9102 -5.8424 -5.8424 -5.7351 -5.7351 -2.9639 -2.9639 -2.6883 -2.6883 -2.5463 -2.5463 -2.4373 -2.4373 -2.2982 -2.2982 -2.1657 -2.1657 -2.0477 -2.0477 -1.8583 -1.8583 -1.7589 -1.7589 -1.6350 -1.6350 -1.4608 -1.4608 -1.3481 -1.3481 -0.9869 -0.9869 -0.9686 -0.9686 -0.8528 -0.8528 -0.4028 -0.4028 -0.3186 -0.3186 -0.2868 -0.2868 13.2176 13.2176 14.2046 14.2046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9632 0.9632 0.8722 0.8722 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6226 0.6980 ( 3425 PWs) bands (ev): -24.8323 -24.8323 -24.5315 -24.5315 -21.4248 -21.4248 -21.3097 -21.3097 -21.2966 -21.2966 -21.0121 -21.0121 -20.5696 -20.5696 -20.3733 -20.3733 -7.0336 -7.0336 -6.9723 -6.9723 -6.8281 -6.8281 -5.4964 -5.4964 -5.4275 -5.4275 -5.2728 -5.2728 -3.2885 -3.2885 -2.6850 -2.6850 -2.5952 -2.5952 -2.4691 -2.4691 -2.3601 -2.3601 -2.2996 -2.2996 -2.0885 -2.0885 -1.8016 -1.8016 -1.7477 -1.7477 -1.6636 -1.6636 -1.5610 -1.5610 -1.3177 -1.3177 -1.2786 -1.2786 -1.0760 -1.0760 -1.0420 -1.0420 -0.1550 -0.1550 -0.0914 -0.0914 -0.0800 -0.0800 13.3657 13.3657 14.9875 14.9877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6226-0.4206 ( 3410 PWs) bands (ev): -24.8471 -24.8471 -24.5019 -24.5019 -21.4865 -21.4865 -21.3240 -21.3240 -21.3222 -21.3222 -21.0037 -21.0037 -20.5409 -20.5409 -20.3177 -20.3177 -7.1385 -7.1385 -7.0710 -7.0710 -6.8929 -6.8929 -5.2914 -5.2914 -5.2417 -5.2417 -5.0582 -5.0582 -3.4365 -3.4365 -2.8462 -2.8462 -2.7965 -2.7965 -2.4604 -2.4604 -2.3306 -2.3306 -2.1556 -2.1556 -1.9982 -1.9982 -1.7803 -1.7803 -1.7722 -1.7722 -1.6942 -1.6942 -1.5359 -1.5359 -1.5352 -1.5352 -1.2903 -1.2903 -1.1658 -1.1658 -1.0992 -1.0992 -0.0589 -0.0589 -0.0152 -0.0152 0.0131 0.0131 13.6574 13.6574 14.7835 14.7837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1237-0.0835 ( 3391 PWs) bands (ev): -25.1349 -25.1349 -24.2139 -24.2139 -21.3211 -21.3211 -21.1936 -21.1936 -21.1117 -21.1117 -21.0257 -21.0257 -21.0170 -21.0170 -20.3004 -20.3004 -7.1877 -7.1877 -7.1684 -7.1684 -6.9498 -6.9498 -5.5023 -5.5023 -5.1414 -5.1414 -5.0931 -5.0931 -3.3301 -3.3301 -2.9875 -2.9875 -2.9408 -2.9408 -2.4858 -2.4858 -2.3632 -2.3632 -2.2613 -2.2613 -1.9518 -1.9518 -1.6159 -1.6159 -1.5354 -1.5354 -1.3932 -1.3932 -1.3594 -1.3594 -1.3374 -1.3374 -1.2500 -1.2500 -1.2424 -1.2424 -1.0731 -1.0731 -0.1486 -0.1486 -0.1214 -0.1214 -0.1061 -0.1061 11.2255 11.2255 16.0339 16.0339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1237 0.1402 ( 3394 PWs) bands (ev): -25.1195 -25.1195 -24.2345 -24.2345 -21.3240 -21.3240 -21.2263 -21.2263 -21.0768 -21.0768 -21.0505 -21.0505 -20.9851 -20.9851 -20.3023 -20.3023 -7.2644 -7.2644 -7.1379 -7.1379 -6.8081 -6.8081 -5.7086 -5.7086 -5.1696 -5.1696 -4.9253 -4.9253 -3.3362 -3.3362 -3.0417 -3.0417 -2.8456 -2.8456 -2.5360 -2.5360 -2.4047 -2.4047 -2.1577 -2.1577 -2.0383 -2.0383 -1.6221 -1.6221 -1.4761 -1.4761 -1.4294 -1.4294 -1.4160 -1.4160 -1.3351 -1.3351 -1.2767 -1.2767 -1.1842 -1.1842 -1.0295 -1.0295 -0.3381 -0.3381 -0.0499 -0.0499 -0.0342 -0.0342 11.3175 11.3175 15.9602 15.9604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1237 0.3639 ( 3426 PWs) bands (ev): -24.9930 -24.9930 -24.3842 -24.3842 -21.3017 -21.3017 -21.2553 -21.2553 -21.1802 -21.1802 -21.0160 -21.0160 -20.8472 -20.8472 -20.3631 -20.3631 -7.0984 -7.0984 -7.0027 -7.0027 -6.4268 -6.4268 -6.1691 -6.1691 -5.4074 -5.4074 -5.1964 -5.1964 -3.1636 -3.1636 -2.9060 -2.9060 -2.6318 -2.6318 -2.4987 -2.4987 -2.3461 -2.3461 -2.1888 -2.1888 -1.8703 -1.8703 -1.8292 -1.8292 -1.6144 -1.6144 -1.5783 -1.5783 -1.4799 -1.4799 -1.2894 -1.2894 -1.2540 -1.2540 -1.1307 -1.1307 -0.7016 -0.7016 -0.5744 -0.5744 -0.1324 -0.1324 -0.1041 -0.1041 12.0608 12.0608 15.3816 15.3817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1237-0.7547 ( 3423 PWs) bands (ev): -24.7847 -24.7847 -24.6090 -24.6090 -21.2899 -21.2899 -21.2463 -21.2463 -21.2344 -21.2344 -21.0600 -21.0600 -20.6295 -20.6295 -20.5078 -20.5078 -6.7490 -6.7490 -6.6950 -6.6950 -6.6382 -6.6382 -5.9102 -5.9102 -5.8424 -5.8424 -5.7351 -5.7351 -2.9639 -2.9639 -2.6883 -2.6883 -2.5463 -2.5463 -2.4373 -2.4373 -2.2983 -2.2983 -2.1657 -2.1657 -2.0477 -2.0477 -1.8583 -1.8583 -1.7589 -1.7589 -1.6350 -1.6350 -1.4608 -1.4608 -1.3481 -1.3481 -0.9869 -0.9869 -0.9686 -0.9686 -0.8528 -0.8528 -0.4028 -0.4028 -0.3186 -0.3186 -0.2868 -0.2868 13.2176 13.2176 14.2046 14.2046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9632 0.9632 0.8722 0.8722 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1237-0.5310 ( 3420 PWs) bands (ev): -24.8456 -24.8456 -24.5438 -24.5438 -21.3246 -21.3246 -21.1806 -21.1806 -21.1651 -21.1651 -21.1364 -21.1364 -20.7206 -20.7206 -20.4443 -20.4443 -6.9987 -6.9987 -6.4189 -6.4189 -6.3378 -6.3378 -6.2570 -6.2570 -6.1483 -6.1483 -5.4011 -5.4011 -2.9407 -2.9407 -2.7577 -2.7577 -2.6008 -2.6008 -2.4749 -2.4749 -2.3918 -2.3918 -2.0454 -2.0454 -1.9380 -1.9380 -1.8594 -1.8594 -1.7925 -1.7925 -1.5132 -1.5132 -1.4272 -1.4272 -1.3608 -1.3608 -1.2142 -1.2142 -0.8160 -0.8160 -0.6429 -0.6429 -0.6021 -0.6021 -0.5375 -0.5375 -0.0997 -0.0997 12.9075 12.9075 14.4943 14.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1237-0.3073 ( 3416 PWs) bands (ev): -25.0359 -25.0359 -24.3318 -24.3318 -21.3020 -21.3020 -21.2272 -21.2272 -21.0942 -21.0942 -21.0719 -21.0719 -20.9368 -20.9368 -20.3394 -20.3394 -7.1681 -7.1681 -6.8488 -6.8488 -6.7689 -6.7689 -5.8104 -5.8104 -5.5993 -5.5993 -5.1179 -5.1179 -3.1026 -3.1026 -2.9936 -2.9936 -2.6934 -2.6934 -2.6071 -2.6071 -2.3001 -2.3001 -2.0781 -2.0781 -1.9115 -1.9115 -1.7836 -1.7836 -1.6251 -1.6251 -1.5036 -1.5036 -1.3579 -1.3579 -1.3381 -1.3381 -1.2622 -1.2622 -1.0839 -1.0839 -0.8964 -0.8964 -0.3449 -0.3449 -0.3321 -0.3321 -0.0289 -0.0289 11.8204 11.8204 15.5400 15.5400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0328 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0839-0.1671 ( 3394 PWs) bands (ev): -25.1195 -25.1195 -24.2345 -24.2345 -21.3240 -21.3240 -21.2263 -21.2263 -21.0768 -21.0768 -21.0505 -21.0505 -20.9851 -20.9851 -20.3023 -20.3023 -7.2644 -7.2644 -7.1379 -7.1379 -6.8081 -6.8081 -5.7086 -5.7086 -5.1696 -5.1696 -4.9253 -4.9253 -3.3362 -3.3362 -3.0417 -3.0417 -2.8456 -2.8456 -2.5360 -2.5360 -2.4047 -2.4047 -2.1577 -2.1577 -2.0383 -2.0383 -1.6221 -1.6221 -1.4761 -1.4761 -1.4294 -1.4294 -1.4160 -1.4160 -1.3351 -1.3351 -1.2767 -1.2767 -1.1842 -1.1842 -1.0295 -1.0295 -0.3382 -0.3382 -0.0498 -0.0498 -0.0342 -0.0342 11.3175 11.3175 15.9603 15.9603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0839 0.0566 ( 3385 PWs) bands (ev): -25.1410 -25.1410 -24.2227 -24.2227 -21.2659 -21.2659 -21.1629 -21.1629 -21.1627 -21.1627 -21.0154 -21.0154 -21.0154 -21.0154 -20.3241 -20.3241 -7.2053 -7.2053 -7.1866 -7.1866 -6.9071 -6.9071 -5.4583 -5.4583 -5.1574 -5.1574 -5.1258 -5.1258 -3.3918 -3.3918 -2.9662 -2.9662 -2.9363 -2.9363 -2.5465 -2.5465 -2.2218 -2.2218 -2.2093 -2.2093 -2.1481 -2.1481 -1.4590 -1.4590 -1.4552 -1.4552 -1.4497 -1.4497 -1.3962 -1.3962 -1.3530 -1.3530 -1.3369 -1.3369 -1.1665 -1.1665 -1.1311 -1.1311 -0.1508 -0.1508 -0.1280 -0.1280 -0.1014 -0.1014 11.1431 11.1431 15.5744 15.5744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0839 0.2804 ( 3405 PWs) bands (ev): -25.0460 -25.0460 -24.3431 -24.3431 -21.3117 -21.3117 -21.1436 -21.1436 -21.0936 -21.0936 -21.0037 -21.0037 -21.0030 -21.0030 -20.3828 -20.3828 -7.1725 -7.1725 -6.8858 -6.8858 -6.7258 -6.7258 -5.7763 -5.7763 -5.6722 -5.6722 -5.0517 -5.0517 -3.2002 -3.2002 -2.8934 -2.8934 -2.8660 -2.8660 -2.4379 -2.4379 -2.3150 -2.3150 -2.2843 -2.2843 -1.8506 -1.8506 -1.6445 -1.6445 -1.5574 -1.5574 -1.5102 -1.5102 -1.3828 -1.3828 -1.3656 -1.3656 -1.2730 -1.2730 -1.1228 -1.1228 -0.9182 -0.9182 -0.3542 -0.3542 -0.3286 -0.3286 -0.0358 -0.0358 11.6706 11.6706 15.2452 15.2452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1440 0.1440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0839-0.8382 ( 3407 PWs) bands (ev): -24.8546 -24.8546 -24.5484 -24.5484 -21.3449 -21.3449 -21.1900 -21.1900 -21.1605 -21.1605 -21.0310 -21.0310 -20.7327 -20.7327 -20.4908 -20.4908 -6.9761 -6.9761 -6.4835 -6.4835 -6.3652 -6.3652 -6.2377 -6.2377 -6.1586 -6.1586 -5.3071 -5.3071 -2.9393 -2.9393 -2.8415 -2.8415 -2.6639 -2.6639 -2.3893 -2.3893 -2.3668 -2.3668 -2.0366 -2.0366 -1.9812 -1.9812 -1.8804 -1.8804 -1.7002 -1.7002 -1.6274 -1.6274 -1.4148 -1.4148 -1.3540 -1.3540 -1.1509 -1.1509 -0.7961 -0.7961 -0.7384 -0.7384 -0.6032 -0.6032 -0.4995 -0.4995 -0.1158 -0.1158 12.7201 12.7201 14.6065 14.6065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.0839-0.6145 ( 3419 PWs) bands (ev): -24.7822 -24.7822 -24.6119 -24.6119 -21.3178 -21.3178 -21.2403 -21.2403 -21.1880 -21.1880 -21.0785 -21.0785 -20.6515 -20.6515 -20.4913 -20.4913 -6.7524 -6.7524 -6.7328 -6.7328 -6.6080 -6.6080 -5.8798 -5.8798 -5.8558 -5.8558 -5.7369 -5.7369 -3.0352 -3.0352 -2.6060 -2.6060 -2.5652 -2.5652 -2.3370 -2.3370 -2.2736 -2.2736 -2.1874 -2.1874 -2.0653 -2.0653 -1.9696 -1.9696 -1.7609 -1.7609 -1.5446 -1.5446 -1.4443 -1.4443 -1.4109 -1.4109 -1.1256 -1.1256 -0.8685 -0.8685 -0.8353 -0.8353 -0.3538 -0.3538 -0.3304 -0.3304 -0.3185 -0.3185 13.3486 13.3486 14.0202 14.0202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0043 0.0043 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0839-0.3908 ( 3413 PWs) bands (ev): -24.9890 -24.9890 -24.3815 -24.3815 -21.2839 -21.2839 -21.2741 -21.2741 -21.1777 -21.1777 -21.0561 -21.0561 -20.8371 -20.8371 -20.3451 -20.3451 -7.0917 -7.0917 -7.0201 -7.0201 -6.4026 -6.4026 -6.1648 -6.1648 -5.4186 -5.4186 -5.2154 -5.2154 -3.1844 -3.1844 -2.8482 -2.8482 -2.6005 -2.6005 -2.5418 -2.5418 -2.3647 -2.3647 -2.0052 -2.0052 -1.8887 -1.8887 -1.8362 -1.8362 -1.8245 -1.8245 -1.5862 -1.5862 -1.3895 -1.3895 -1.3721 -1.3721 -1.2846 -1.2846 -1.0219 -1.0219 -0.6798 -0.6798 -0.5963 -0.5963 -0.1475 -0.1475 -0.0863 -0.0863 12.1356 12.1356 15.3148 15.3148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 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 0.2914-0.2506 ( 3426 PWs) bands (ev): -24.9930 -24.9930 -24.3842 -24.3842 -21.3017 -21.3017 -21.2553 -21.2553 -21.1803 -21.1803 -21.0160 -21.0160 -20.8472 -20.8472 -20.3631 -20.3631 -7.0984 -7.0984 -7.0027 -7.0027 -6.4268 -6.4268 -6.1691 -6.1691 -5.4074 -5.4074 -5.1964 -5.1964 -3.1636 -3.1636 -2.9060 -2.9060 -2.6318 -2.6318 -2.4987 -2.4987 -2.3461 -2.3461 -2.1888 -2.1888 -1.8703 -1.8703 -1.8292 -1.8292 -1.6144 -1.6144 -1.5783 -1.5783 -1.4799 -1.4799 -1.2894 -1.2894 -1.2540 -1.2540 -1.1307 -1.1307 -0.7016 -0.7016 -0.5744 -0.5744 -0.1324 -0.1324 -0.1041 -0.1041 12.0608 12.0608 15.3815 15.3817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2914-0.0269 ( 3405 PWs) bands (ev): -25.0460 -25.0460 -24.3431 -24.3431 -21.3117 -21.3117 -21.1436 -21.1436 -21.0936 -21.0936 -21.0037 -21.0037 -21.0030 -21.0030 -20.3828 -20.3828 -7.1725 -7.1725 -6.8858 -6.8858 -6.7258 -6.7258 -5.7763 -5.7763 -5.6723 -5.6723 -5.0517 -5.0517 -3.2002 -3.2002 -2.8934 -2.8934 -2.8660 -2.8660 -2.4379 -2.4379 -2.3150 -2.3150 -2.2843 -2.2843 -1.8506 -1.8506 -1.6445 -1.6445 -1.5574 -1.5574 -1.5102 -1.5102 -1.3828 -1.3828 -1.3656 -1.3656 -1.2730 -1.2730 -1.1228 -1.1228 -0.9182 -0.9182 -0.3542 -0.3542 -0.3286 -0.3286 -0.0358 -0.0358 11.6706 11.6706 15.2452 15.2453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1441 0.1441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2914 0.1968 ( 3406 PWs) bands (ev): -25.0027 -25.0027 -24.3964 -24.3964 -21.2590 -21.2590 -21.2332 -21.2332 -21.1581 -21.1581 -21.0021 -21.0021 -20.8803 -20.8803 -20.3969 -20.3969 -7.1285 -7.1285 -6.9823 -6.9823 -6.4012 -6.4012 -6.1811 -6.1811 -5.3770 -5.3770 -5.2266 -5.2266 -3.1963 -3.1963 -2.9279 -2.9279 -2.6232 -2.6232 -2.5301 -2.5301 -2.2874 -2.2874 -2.1959 -2.1959 -1.9437 -1.9437 -1.7588 -1.7588 -1.5714 -1.5714 -1.5351 -1.5351 -1.4704 -1.4704 -1.4284 -1.4284 -1.2128 -1.2128 -1.1569 -1.1569 -0.6812 -0.6812 -0.6102 -0.6102 -0.1415 -0.1415 -0.0955 -0.0955 11.9241 11.9241 14.9086 14.9086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2914-0.9218 ( 3417 PWs) bands (ev): -24.8731 -24.8731 -24.5226 -24.5226 -21.3532 -21.3532 -21.2916 -21.2916 -21.1695 -21.1695 -21.0143 -21.0143 -20.6875 -20.6875 -20.4315 -20.4315 -7.0891 -7.0891 -6.7810 -6.7810 -6.5796 -6.5796 -5.9455 -5.9455 -5.7518 -5.7518 -5.1267 -5.1267 -3.1477 -3.1477 -2.7989 -2.7989 -2.7118 -2.7118 -2.3827 -2.3827 -2.2388 -2.2388 -2.1672 -2.1672 -2.0554 -2.0554 -1.8855 -1.8855 -1.6952 -1.6952 -1.5924 -1.5924 -1.5124 -1.5124 -1.3870 -1.3870 -1.2200 -1.2200 -1.0357 -1.0357 -0.8656 -0.8656 -0.3581 -0.3581 -0.3125 -0.3125 -0.0287 -0.0287 12.7312 12.7312 14.7209 14.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2914-0.6980 ( 3420 PWs) bands (ev): -24.6931 -24.6931 -24.6900 -24.6900 -21.3887 -21.3887 -21.3525 -21.3525 -21.1385 -21.1385 -21.0686 -21.0686 -20.5252 -20.5252 -20.4998 -20.4998 -6.9433 -6.9433 -6.9147 -6.9147 -6.3583 -6.3583 -6.2484 -6.2484 -5.4426 -5.4426 -5.3741 -5.3741 -2.9890 -2.9890 -2.8740 -2.8740 -2.5939 -2.5939 -2.5339 -2.5339 -2.3126 -2.3126 -2.1261 -2.1261 -2.0303 -2.0303 -1.9091 -1.9091 -1.6729 -1.6729 -1.5908 -1.5908 -1.5726 -1.5726 -1.3745 -1.3745 -1.1603 -1.1603 -1.0870 -1.0870 -0.7106 -0.7106 -0.6029 -0.6029 -0.1318 -0.1318 -0.0774 -0.0774 13.8315 13.8315 14.1019 14.1020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2914-0.4743 ( 3418 PWs) bands (ev): -24.8614 -24.8614 -24.5131 -24.5131 -21.3619 -21.3619 -21.2981 -21.2981 -21.2027 -21.2027 -21.0624 -21.0624 -20.6686 -20.6686 -20.3869 -20.3869 -7.0929 -7.0929 -6.7601 -6.7601 -6.5849 -6.5849 -5.9049 -5.9049 -5.7659 -5.7659 -5.1948 -5.1948 -3.1424 -3.1424 -2.7235 -2.7235 -2.6056 -2.6056 -2.4654 -2.4654 -2.2689 -2.2689 -2.2331 -2.2331 -2.0174 -2.0174 -1.8735 -1.8735 -1.7893 -1.7893 -1.5145 -1.5145 -1.4815 -1.4815 -1.3606 -1.3606 -1.3230 -1.3230 -0.9431 -0.9431 -0.8385 -0.8385 -0.3879 -0.3879 -0.3052 -0.3052 -0.0177 -0.0177 12.9684 12.9684 14.8658 14.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5112 0.5112 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7463 0.1671 ( 3423 PWs) bands (ev): -24.7847 -24.7847 -24.6090 -24.6090 -21.2899 -21.2899 -21.2463 -21.2463 -21.2344 -21.2344 -21.0600 -21.0600 -20.6295 -20.6295 -20.5078 -20.5078 -6.7490 -6.7490 -6.6949 -6.6949 -6.6382 -6.6382 -5.9102 -5.9102 -5.8424 -5.8424 -5.7351 -5.7351 -2.9639 -2.9639 -2.6883 -2.6883 -2.5463 -2.5463 -2.4373 -2.4373 -2.2983 -2.2983 -2.1657 -2.1657 -2.0477 -2.0477 -1.8583 -1.8583 -1.7589 -1.7589 -1.6350 -1.6350 -1.4608 -1.4608 -1.3481 -1.3481 -0.9869 -0.9869 -0.9686 -0.9686 -0.8528 -0.8528 -0.4028 -0.4028 -0.3186 -0.3186 -0.2868 -0.2868 13.2176 13.2176 14.2046 14.2046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9632 0.9632 0.8722 0.8722 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7463 0.3908 ( 3407 PWs) bands (ev): -24.8546 -24.8546 -24.5484 -24.5484 -21.3449 -21.3449 -21.1900 -21.1900 -21.1605 -21.1605 -21.0310 -21.0310 -20.7327 -20.7327 -20.4908 -20.4908 -6.9761 -6.9761 -6.4835 -6.4835 -6.3652 -6.3652 -6.2377 -6.2377 -6.1587 -6.1587 -5.3071 -5.3071 -2.9393 -2.9393 -2.8415 -2.8415 -2.6639 -2.6639 -2.3893 -2.3893 -2.3668 -2.3668 -2.0366 -2.0366 -1.9812 -1.9812 -1.8804 -1.8804 -1.7002 -1.7002 -1.6274 -1.6274 -1.4148 -1.4148 -1.3540 -1.3540 -1.1509 -1.1509 -0.7961 -0.7961 -0.7384 -0.7384 -0.6032 -0.6032 -0.4995 -0.4995 -0.1157 -0.1157 12.7201 12.7201 14.6065 14.6065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667-0.7463 0.6145 ( 3417 PWs) bands (ev): -24.8731 -24.8731 -24.5226 -24.5226 -21.3532 -21.3532 -21.2916 -21.2916 -21.1695 -21.1695 -21.0143 -21.0143 -20.6875 -20.6875 -20.4315 -20.4315 -7.0891 -7.0891 -6.7810 -6.7810 -6.5796 -6.5796 -5.9455 -5.9455 -5.7518 -5.7518 -5.1267 -5.1267 -3.1477 -3.1477 -2.7989 -2.7989 -2.7118 -2.7118 -2.3827 -2.3827 -2.2388 -2.2388 -2.1672 -2.1672 -2.0554 -2.0554 -1.8855 -1.8855 -1.6952 -1.6952 -1.5924 -1.5924 -1.5124 -1.5124 -1.3870 -1.3870 -1.2200 -1.2200 -1.0357 -1.0357 -0.8656 -0.8656 -0.3581 -0.3581 -0.3125 -0.3125 -0.0287 -0.0287 12.7312 12.7312 14.7209 14.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7463-0.5041 ( 3414 PWs) bands (ev): -24.8388 -24.8388 -24.5399 -24.5399 -21.4185 -21.4185 -21.2866 -21.2866 -21.2795 -21.2795 -21.0017 -21.0017 -20.5870 -20.5870 -20.3899 -20.3899 -7.0591 -7.0591 -6.9605 -6.9605 -6.8270 -6.8270 -5.4903 -5.4903 -5.4190 -5.4190 -5.2633 -5.2633 -3.3101 -3.3101 -2.6905 -2.6905 -2.6165 -2.6165 -2.5011 -2.5011 -2.4058 -2.4058 -2.2158 -2.2158 -1.9743 -1.9743 -1.8027 -1.8027 -1.7790 -1.7790 -1.5811 -1.5811 -1.5650 -1.5650 -1.4333 -1.4333 -1.3341 -1.3341 -1.0917 -1.0917 -1.0517 -1.0517 -0.1259 -0.1259 -0.1030 -0.1030 -0.0821 -0.0821 13.2336 13.2336 14.5999 14.6000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7463-0.2804 ( 3421 PWs) bands (ev): -24.7698 -24.7698 -24.5984 -24.5984 -21.4494 -21.4494 -21.3703 -21.3703 -21.1976 -21.1976 -21.0326 -21.0326 -20.5208 -20.5208 -20.4117 -20.4117 -7.0649 -7.0649 -6.9727 -6.9727 -6.7010 -6.7010 -5.8165 -5.8165 -5.2559 -5.2559 -5.1758 -5.1758 -3.2139 -3.2139 -2.8023 -2.8023 -2.7347 -2.7347 -2.6342 -2.6342 -2.2499 -2.2499 -2.1111 -2.1111 -2.0079 -2.0079 -1.8603 -1.8603 -1.7331 -1.7331 -1.6473 -1.6473 -1.4843 -1.4843 -1.3978 -1.3978 -1.2857 -1.2857 -1.1834 -1.1834 -0.9349 -0.9349 -0.3474 -0.3474 -0.0263 -0.0263 -0.0080 -0.0080 13.8904 13.8904 14.5723 14.5723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3648 0.3648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7463-0.0566 ( 3422 PWs) bands (ev): -24.6880 -24.6880 -24.6879 -24.6879 -21.3713 -21.3713 -21.3712 -21.3712 -21.1216 -21.1216 -21.1215 -21.1215 -20.4994 -20.4994 -20.4994 -20.4994 -6.9352 -6.9352 -6.9223 -6.9223 -6.2871 -6.2871 -6.2860 -6.2860 -5.4414 -5.4414 -5.4278 -5.4278 -2.9057 -2.9057 -2.9054 -2.9054 -2.5597 -2.5597 -2.5540 -2.5540 -2.3255 -2.3255 -2.3204 -2.3204 -1.8502 -1.8502 -1.8486 -1.8486 -1.7284 -1.7284 -1.7136 -1.7136 -1.4260 -1.4260 -1.4069 -1.4069 -1.1221 -1.1221 -1.1172 -1.1172 -0.6614 -0.6614 -0.6576 -0.6576 -0.1051 -0.1051 -0.0953 -0.0953 14.0335 14.0335 14.0338 14.0338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5387 0.0835 ( 3420 PWs) bands (ev): -24.8456 -24.8456 -24.5438 -24.5438 -21.3246 -21.3246 -21.1806 -21.1806 -21.1651 -21.1651 -21.1364 -21.1364 -20.7206 -20.7206 -20.4443 -20.4443 -6.9987 -6.9987 -6.4189 -6.4189 -6.3378 -6.3378 -6.2570 -6.2570 -6.1483 -6.1483 -5.4011 -5.4011 -2.9407 -2.9407 -2.7577 -2.7577 -2.6008 -2.6008 -2.4749 -2.4749 -2.3918 -2.3918 -2.0454 -2.0454 -1.9380 -1.9380 -1.8594 -1.8594 -1.7925 -1.7925 -1.5132 -1.5132 -1.4272 -1.4272 -1.3608 -1.3608 -1.2142 -1.2142 -0.8159 -0.8159 -0.6429 -0.6429 -0.6021 -0.6021 -0.5375 -0.5375 -0.0997 -0.0997 12.9075 12.9075 14.4943 14.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5387 0.3073 ( 3419 PWs) bands (ev): -24.7822 -24.7822 -24.6119 -24.6119 -21.3178 -21.3178 -21.2403 -21.2403 -21.1880 -21.1880 -21.0785 -21.0785 -20.6515 -20.6515 -20.4913 -20.4913 -6.7524 -6.7524 -6.7328 -6.7328 -6.6080 -6.6080 -5.8798 -5.8798 -5.8558 -5.8558 -5.7369 -5.7369 -3.0352 -3.0352 -2.6060 -2.6060 -2.5652 -2.5652 -2.3370 -2.3370 -2.2736 -2.2736 -2.1874 -2.1874 -2.0653 -2.0653 -1.9696 -1.9696 -1.7609 -1.7609 -1.5446 -1.5446 -1.4443 -1.4443 -1.4109 -1.4109 -1.1256 -1.1256 -0.8685 -0.8685 -0.8354 -0.8354 -0.3538 -0.3538 -0.3304 -0.3304 -0.3185 -0.3185 13.3486 13.3486 14.0202 14.0202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0043 0.0043 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5387 0.5310 ( 3420 PWs) bands (ev): -24.6931 -24.6931 -24.6900 -24.6900 -21.3887 -21.3887 -21.3525 -21.3525 -21.1385 -21.1385 -21.0686 -21.0686 -20.5252 -20.5252 -20.4998 -20.4998 -6.9433 -6.9433 -6.9147 -6.9147 -6.3583 -6.3583 -6.2484 -6.2484 -5.4426 -5.4426 -5.3741 -5.3741 -2.9890 -2.9890 -2.8740 -2.8740 -2.5939 -2.5939 -2.5339 -2.5339 -2.3126 -2.3126 -2.1261 -2.1261 -2.0303 -2.0303 -1.9091 -1.9091 -1.6729 -1.6729 -1.5908 -1.5908 -1.5726 -1.5726 -1.3745 -1.3745 -1.1603 -1.1603 -1.0870 -1.0870 -0.7106 -0.7106 -0.6029 -0.6029 -0.1318 -0.1318 -0.0774 -0.0774 13.8315 13.8315 14.1019 14.1020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5387-0.5876 ( 3421 PWs) bands (ev): -24.7698 -24.7698 -24.5984 -24.5984 -21.4494 -21.4494 -21.3703 -21.3703 -21.1976 -21.1976 -21.0326 -21.0326 -20.5208 -20.5208 -20.4117 -20.4117 -7.0649 -7.0649 -6.9727 -6.9727 -6.7010 -6.7010 -5.8165 -5.8165 -5.2559 -5.2559 -5.1758 -5.1758 -3.2139 -3.2139 -2.8023 -2.8023 -2.7347 -2.7347 -2.6342 -2.6342 -2.2499 -2.2499 -2.1111 -2.1111 -2.0079 -2.0079 -1.8603 -1.8603 -1.7331 -1.7331 -1.6473 -1.6473 -1.4843 -1.4843 -1.3978 -1.3978 -1.2857 -1.2857 -1.1834 -1.1834 -0.9349 -0.9349 -0.3475 -0.3475 -0.0263 -0.0263 -0.0080 -0.0080 13.8904 13.8904 14.5724 14.5724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3649 0.3649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5387-0.3639 ( 3421 PWs) bands (ev): -24.8309 -24.8309 -24.5334 -24.5334 -21.4388 -21.4388 -21.3006 -21.3006 -21.2775 -21.2775 -21.0242 -21.0242 -20.5787 -20.5787 -20.3657 -20.3657 -7.0358 -7.0358 -6.9851 -6.9851 -6.8197 -6.8197 -5.4717 -5.4717 -5.4472 -5.4472 -5.2650 -5.2650 -3.3069 -3.3069 -2.6937 -2.6937 -2.6099 -2.6099 -2.4608 -2.4608 -2.3784 -2.3784 -2.1444 -2.1444 -2.0716 -2.0716 -1.9474 -1.9474 -1.7446 -1.7446 -1.6004 -1.6004 -1.5321 -1.5321 -1.3969 -1.3969 -1.3190 -1.3190 -1.0777 -1.0777 -1.0079 -1.0079 -0.1323 -0.1323 -0.1062 -0.1062 -0.0792 -0.0792 13.4753 13.4753 14.7410 14.7412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5387-0.1402 ( 3418 PWs) bands (ev): -24.8614 -24.8614 -24.5131 -24.5131 -21.3619 -21.3619 -21.2980 -21.2980 -21.2027 -21.2027 -21.0624 -21.0624 -20.6686 -20.6686 -20.3869 -20.3869 -7.0929 -7.0929 -6.7601 -6.7601 -6.5849 -6.5849 -5.9048 -5.9048 -5.7659 -5.7659 -5.1948 -5.1948 -3.1424 -3.1424 -2.7236 -2.7236 -2.6056 -2.6056 -2.4654 -2.4654 -2.2689 -2.2689 -2.2331 -2.2331 -2.0173 -2.0173 -1.8735 -1.8735 -1.7893 -1.7893 -1.5145 -1.5145 -1.4815 -1.4815 -1.3606 -1.3606 -1.3230 -1.3230 -0.9431 -0.9431 -0.8385 -0.8385 -0.3879 -0.3879 -0.3051 -0.3051 -0.0177 -0.0177 12.9684 12.9684 14.8658 14.8659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5112 0.5112 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3312 0.0000 ( 3416 PWs) bands (ev): -25.0359 -25.0359 -24.3318 -24.3318 -21.3020 -21.3020 -21.2272 -21.2272 -21.0942 -21.0942 -21.0719 -21.0719 -20.9368 -20.9368 -20.3394 -20.3394 -7.1681 -7.1681 -6.8488 -6.8488 -6.7689 -6.7689 -5.8104 -5.8104 -5.5993 -5.5993 -5.1179 -5.1179 -3.1026 -3.1026 -2.9936 -2.9936 -2.6934 -2.6934 -2.6071 -2.6071 -2.3001 -2.3001 -2.0781 -2.0781 -1.9115 -1.9115 -1.7836 -1.7836 -1.6251 -1.6251 -1.5036 -1.5036 -1.3579 -1.3579 -1.3381 -1.3381 -1.2622 -1.2622 -1.0839 -1.0839 -0.8964 -0.8964 -0.3449 -0.3449 -0.3321 -0.3321 -0.0289 -0.0289 11.8204 11.8204 15.5400 15.5401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0328 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3312 0.2237 ( 3413 PWs) bands (ev): -24.9890 -24.9890 -24.3815 -24.3815 -21.2839 -21.2839 -21.2741 -21.2741 -21.1777 -21.1777 -21.0561 -21.0561 -20.8371 -20.8371 -20.3451 -20.3451 -7.0918 -7.0918 -7.0201 -7.0201 -6.4026 -6.4026 -6.1648 -6.1648 -5.4186 -5.4186 -5.2154 -5.2154 -3.1844 -3.1844 -2.8482 -2.8482 -2.6005 -2.6005 -2.5418 -2.5418 -2.3647 -2.3647 -2.0052 -2.0052 -1.8887 -1.8887 -1.8362 -1.8362 -1.8245 -1.8245 -1.5862 -1.5862 -1.3895 -1.3895 -1.3721 -1.3721 -1.2846 -1.2846 -1.0219 -1.0219 -0.6798 -0.6798 -0.5963 -0.5963 -0.1476 -0.1476 -0.0863 -0.0863 12.1356 12.1356 15.3148 15.3149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 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 = 0.1667-0.3312 0.4474 ( 3418 PWs) bands (ev): -24.8614 -24.8614 -24.5131 -24.5131 -21.3619 -21.3619 -21.2980 -21.2980 -21.2027 -21.2027 -21.0624 -21.0624 -20.6686 -20.6686 -20.3869 -20.3869 -7.0929 -7.0929 -6.7601 -6.7601 -6.5849 -6.5849 -5.9049 -5.9049 -5.7659 -5.7659 -5.1948 -5.1948 -3.1424 -3.1424 -2.7235 -2.7235 -2.6056 -2.6056 -2.4654 -2.4654 -2.2689 -2.2689 -2.2331 -2.2331 -2.0174 -2.0174 -1.8735 -1.8735 -1.7894 -1.7894 -1.5145 -1.5145 -1.4815 -1.4815 -1.3606 -1.3606 -1.3230 -1.3230 -0.9431 -0.9431 -0.8385 -0.8385 -0.3879 -0.3879 -0.3052 -0.3052 -0.0177 -0.0177 12.9684 12.9684 14.8658 14.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5112 0.5112 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3312-0.6712 ( 3422 PWs) bands (ev): -24.6880 -24.6880 -24.6879 -24.6879 -21.3713 -21.3713 -21.3712 -21.3712 -21.1216 -21.1216 -21.1215 -21.1215 -20.4994 -20.4994 -20.4994 -20.4994 -6.9352 -6.9352 -6.9223 -6.9223 -6.2871 -6.2871 -6.2860 -6.2860 -5.4414 -5.4414 -5.4278 -5.4278 -2.9057 -2.9057 -2.9054 -2.9054 -2.5597 -2.5597 -2.5540 -2.5540 -2.3255 -2.3255 -2.3204 -2.3204 -1.8502 -1.8502 -1.8486 -1.8486 -1.7284 -1.7284 -1.7136 -1.7136 -1.4260 -1.4260 -1.4069 -1.4069 -1.1221 -1.1221 -1.1172 -1.1172 -0.6614 -0.6614 -0.6576 -0.6576 -0.1051 -0.1051 -0.0953 -0.0953 14.0335 14.0335 14.0338 14.0338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3312-0.4474 ( 3418 PWs) bands (ev): -24.8614 -24.8614 -24.5131 -24.5131 -21.3619 -21.3619 -21.2980 -21.2980 -21.2027 -21.2027 -21.0624 -21.0624 -20.6686 -20.6686 -20.3869 -20.3869 -7.0929 -7.0929 -6.7601 -6.7601 -6.5849 -6.5849 -5.9048 -5.9048 -5.7659 -5.7659 -5.1948 -5.1948 -3.1424 -3.1424 -2.7235 -2.7235 -2.6056 -2.6056 -2.4654 -2.4654 -2.2689 -2.2689 -2.2331 -2.2331 -2.0174 -2.0174 -1.8735 -1.8735 -1.7893 -1.7893 -1.5145 -1.5145 -1.4815 -1.4815 -1.3606 -1.3606 -1.3230 -1.3230 -0.9431 -0.9431 -0.8385 -0.8385 -0.3879 -0.3879 -0.3052 -0.3052 -0.0177 -0.0177 12.9684 12.9684 14.8658 14.8659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5112 0.5112 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3312-0.2237 ( 3413 PWs) bands (ev): -24.9890 -24.9890 -24.3815 -24.3815 -21.2839 -21.2839 -21.2742 -21.2742 -21.1777 -21.1777 -21.0562 -21.0562 -20.8371 -20.8371 -20.3451 -20.3451 -7.0918 -7.0918 -7.0201 -7.0201 -6.4026 -6.4026 -6.1648 -6.1648 -5.4186 -5.4186 -5.2154 -5.2154 -3.1844 -3.1844 -2.8482 -2.8482 -2.6005 -2.6005 -2.5418 -2.5418 -2.3647 -2.3647 -2.0052 -2.0052 -1.8887 -1.8887 -1.8362 -1.8362 -1.8245 -1.8245 -1.5862 -1.5862 -1.3895 -1.3895 -1.3721 -1.3721 -1.2846 -1.2846 -1.0219 -1.0219 -0.6798 -0.6798 -0.5963 -0.5963 -0.1476 -0.1476 -0.0863 -0.0863 12.1356 12.1356 15.3148 15.3149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 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 = 0.3333-0.2473-0.1671 ( 3406 PWs) bands (ev): -24.9577 -24.9577 -24.4322 -24.4322 -21.2427 -21.2427 -21.2181 -21.2181 -21.1332 -21.1332 -21.0682 -21.0682 -20.8767 -20.8767 -20.4223 -20.4223 -6.8311 -6.8311 -6.8004 -6.8004 -6.7314 -6.7314 -5.8815 -5.8815 -5.6990 -5.6990 -5.6299 -5.6299 -2.9522 -2.9522 -2.9162 -2.9162 -2.7069 -2.7069 -2.3389 -2.3389 -2.3062 -2.3062 -2.1490 -2.1490 -1.9002 -1.9002 -1.7530 -1.7530 -1.6909 -1.6909 -1.5486 -1.5486 -1.4149 -1.4149 -1.3468 -1.3468 -1.1479 -1.1479 -1.0077 -1.0077 -0.8160 -0.8160 -0.3664 -0.3664 -0.3322 -0.3322 -0.3047 -0.3047 12.2098 12.2098 14.9051 14.9051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9918 0.9918 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2473 0.0566 ( 3426 PWs) bands (ev): -24.9930 -24.9930 -24.3842 -24.3842 -21.3017 -21.3017 -21.2554 -21.2554 -21.1803 -21.1803 -21.0160 -21.0160 -20.8472 -20.8472 -20.3631 -20.3631 -7.0984 -7.0984 -7.0027 -7.0027 -6.4268 -6.4268 -6.1691 -6.1691 -5.4074 -5.4074 -5.1964 -5.1964 -3.1636 -3.1636 -2.9060 -2.9060 -2.6318 -2.6318 -2.4987 -2.4987 -2.3461 -2.3461 -2.1888 -2.1888 -1.8703 -1.8703 -1.8292 -1.8292 -1.6144 -1.6144 -1.5783 -1.5783 -1.4799 -1.4799 -1.2894 -1.2894 -1.2540 -1.2540 -1.1307 -1.1307 -0.7016 -0.7016 -0.5744 -0.5744 -0.1324 -0.1324 -0.1041 -0.1041 12.0608 12.0608 15.3815 15.3816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2473 0.2804 ( 3424 PWs) bands (ev): -24.9450 -24.9450 -24.4197 -24.4197 -21.3517 -21.3517 -21.3199 -21.3199 -21.2725 -21.2725 -21.0063 -21.0063 -20.7012 -20.7012 -20.3237 -20.3237 -7.1686 -7.1686 -7.0820 -7.0820 -6.5543 -6.5543 -5.9378 -5.9378 -5.2385 -5.2385 -5.0303 -5.0303 -3.3294 -3.3294 -2.8605 -2.8605 -2.6028 -2.6028 -2.4602 -2.4602 -2.3273 -2.3273 -2.2168 -2.2168 -1.9025 -1.9025 -1.8975 -1.8975 -1.8056 -1.8056 -1.6207 -1.6207 -1.5422 -1.5422 -1.3830 -1.3830 -1.3027 -1.3027 -1.1224 -1.1224 -0.8392 -0.8392 -0.3365 -0.3365 -0.0540 -0.0540 -0.0127 -0.0127 12.5063 12.5063 15.5284 15.5284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2473-0.8382 ( 3425 PWs) bands (ev): -24.8323 -24.8323 -24.5316 -24.5316 -21.4248 -21.4248 -21.3098 -21.3098 -21.2966 -21.2966 -21.0121 -21.0121 -20.5696 -20.5696 -20.3733 -20.3733 -7.0336 -7.0336 -6.9723 -6.9723 -6.8281 -6.8281 -5.4964 -5.4964 -5.4275 -5.4275 -5.2728 -5.2728 -3.2885 -3.2885 -2.6850 -2.6850 -2.5952 -2.5952 -2.4691 -2.4691 -2.3601 -2.3601 -2.2995 -2.2995 -2.0885 -2.0885 -1.8016 -1.8016 -1.7477 -1.7477 -1.6636 -1.6636 -1.5610 -1.5610 -1.3177 -1.3177 -1.2786 -1.2786 -1.0760 -1.0760 -1.0420 -1.0420 -0.1550 -0.1550 -0.0914 -0.0914 -0.0800 -0.0800 13.3657 13.3657 14.9874 14.9875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2473-0.6145 ( 3422 PWs) bands (ev): -24.6884 -24.6884 -24.6875 -24.6875 -21.4151 -21.4151 -21.2659 -21.2659 -21.2461 -21.2461 -21.0560 -21.0560 -20.5217 -20.5217 -20.4795 -20.4795 -7.0196 -7.0196 -6.6850 -6.6850 -6.6558 -6.6558 -5.8866 -5.8866 -5.7894 -5.7894 -5.2592 -5.2592 -2.9765 -2.9765 -2.7795 -2.7795 -2.7438 -2.7438 -2.4828 -2.4828 -2.3139 -2.3139 -2.1242 -2.1242 -2.0267 -2.0267 -1.9418 -1.9418 -1.7123 -1.7123 -1.5652 -1.5652 -1.4875 -1.4875 -1.3423 -1.3423 -1.2644 -1.2644 -0.9554 -0.9554 -0.8843 -0.8843 -0.3922 -0.3922 -0.3039 -0.3039 -0.0104 -0.0104 13.9244 13.9245 14.1790 14.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7211 0.7211 0.0137 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2473-0.3908 ( 3420 PWs) bands (ev): -24.8456 -24.8456 -24.5438 -24.5438 -21.3246 -21.3246 -21.1806 -21.1806 -21.1651 -21.1651 -21.1364 -21.1364 -20.7206 -20.7206 -20.4443 -20.4443 -6.9987 -6.9987 -6.4189 -6.4189 -6.3378 -6.3378 -6.2570 -6.2570 -6.1483 -6.1483 -5.4011 -5.4011 -2.9407 -2.9407 -2.7577 -2.7577 -2.6008 -2.6008 -2.4749 -2.4749 -2.3918 -2.3918 -2.0454 -2.0454 -1.9380 -1.9380 -1.8594 -1.8594 -1.7925 -1.7925 -1.5132 -1.5132 -1.4272 -1.4272 -1.3608 -1.3608 -1.2142 -1.2142 -0.8160 -0.8160 -0.6429 -0.6429 -0.6021 -0.6021 -0.5375 -0.5375 -0.0997 -0.0997 12.9075 12.9075 14.4943 14.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0398-0.2506 ( 3426 PWs) bands (ev): -24.9930 -24.9930 -24.3842 -24.3842 -21.3017 -21.3017 -21.2553 -21.2553 -21.1803 -21.1803 -21.0160 -21.0160 -20.8472 -20.8472 -20.3631 -20.3631 -7.0984 -7.0984 -7.0027 -7.0027 -6.4268 -6.4268 -6.1691 -6.1691 -5.4074 -5.4074 -5.1964 -5.1964 -3.1636 -3.1636 -2.9060 -2.9060 -2.6318 -2.6318 -2.4987 -2.4987 -2.3461 -2.3461 -2.1888 -2.1888 -1.8703 -1.8703 -1.8292 -1.8292 -1.6144 -1.6144 -1.5783 -1.5783 -1.4799 -1.4799 -1.2894 -1.2894 -1.2540 -1.2540 -1.1307 -1.1307 -0.7016 -0.7016 -0.5744 -0.5744 -0.1324 -0.1324 -0.1041 -0.1041 12.0608 12.0608 15.3815 15.3815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0398-0.0269 ( 3405 PWs) bands (ev): -25.0460 -25.0460 -24.3431 -24.3431 -21.3116 -21.3116 -21.1436 -21.1436 -21.0936 -21.0936 -21.0037 -21.0037 -21.0030 -21.0030 -20.3828 -20.3828 -7.1724 -7.1724 -6.8858 -6.8858 -6.7258 -6.7258 -5.7763 -5.7763 -5.6723 -5.6723 -5.0517 -5.0517 -3.2002 -3.2002 -2.8934 -2.8934 -2.8660 -2.8660 -2.4379 -2.4379 -2.3150 -2.3150 -2.2843 -2.2843 -1.8506 -1.8506 -1.6445 -1.6445 -1.5574 -1.5574 -1.5102 -1.5102 -1.3828 -1.3828 -1.3656 -1.3656 -1.2730 -1.2730 -1.1228 -1.1228 -0.9182 -0.9182 -0.3542 -0.3542 -0.3286 -0.3286 -0.0358 -0.0358 11.6706 11.6706 15.2452 15.2453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1441 0.1441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0398 0.1968 ( 3406 PWs) bands (ev): -25.0027 -25.0027 -24.3964 -24.3964 -21.2590 -21.2590 -21.2332 -21.2332 -21.1581 -21.1581 -21.0021 -21.0021 -20.8803 -20.8803 -20.3969 -20.3969 -7.1285 -7.1285 -6.9823 -6.9823 -6.4012 -6.4012 -6.1811 -6.1811 -5.3770 -5.3770 -5.2266 -5.2266 -3.1963 -3.1963 -2.9279 -2.9279 -2.6232 -2.6232 -2.5301 -2.5301 -2.2874 -2.2874 -2.1959 -2.1959 -1.9437 -1.9437 -1.7588 -1.7588 -1.5714 -1.5714 -1.5351 -1.5351 -1.4704 -1.4704 -1.4284 -1.4284 -1.2128 -1.2128 -1.1569 -1.1569 -0.6812 -0.6812 -0.6102 -0.6102 -0.1415 -0.1415 -0.0955 -0.0955 11.9241 11.9241 14.9086 14.9086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0398-0.9218 ( 3417 PWs) bands (ev): -24.8731 -24.8731 -24.5226 -24.5226 -21.3532 -21.3532 -21.2916 -21.2916 -21.1694 -21.1694 -21.0143 -21.0143 -20.6876 -20.6876 -20.4315 -20.4315 -7.0891 -7.0891 -6.7810 -6.7810 -6.5796 -6.5796 -5.9455 -5.9455 -5.7518 -5.7518 -5.1267 -5.1267 -3.1477 -3.1477 -2.7989 -2.7989 -2.7118 -2.7118 -2.3827 -2.3827 -2.2388 -2.2388 -2.1672 -2.1672 -2.0554 -2.0554 -1.8854 -1.8854 -1.6952 -1.6952 -1.5924 -1.5924 -1.5124 -1.5124 -1.3870 -1.3870 -1.2200 -1.2200 -1.0357 -1.0357 -0.8656 -0.8656 -0.3580 -0.3580 -0.3125 -0.3125 -0.0287 -0.0287 12.7312 12.7312 14.7209 14.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0398-0.6980 ( 3420 PWs) bands (ev): -24.6931 -24.6931 -24.6900 -24.6900 -21.3887 -21.3887 -21.3525 -21.3525 -21.1385 -21.1385 -21.0686 -21.0686 -20.5252 -20.5252 -20.4998 -20.4998 -6.9433 -6.9433 -6.9147 -6.9147 -6.3583 -6.3583 -6.2484 -6.2484 -5.4426 -5.4426 -5.3741 -5.3741 -2.9890 -2.9890 -2.8740 -2.8740 -2.5940 -2.5940 -2.5339 -2.5339 -2.3126 -2.3126 -2.1261 -2.1261 -2.0303 -2.0303 -1.9091 -1.9091 -1.6729 -1.6729 -1.5908 -1.5908 -1.5726 -1.5726 -1.3745 -1.3745 -1.1604 -1.1604 -1.0870 -1.0870 -0.7106 -0.7106 -0.6029 -0.6029 -0.1318 -0.1318 -0.0774 -0.0774 13.8315 13.8315 14.1019 14.1020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0398-0.4743 ( 3418 PWs) bands (ev): -24.8614 -24.8614 -24.5131 -24.5131 -21.3619 -21.3619 -21.2981 -21.2981 -21.2027 -21.2027 -21.0624 -21.0624 -20.6686 -20.6686 -20.3869 -20.3869 -7.0929 -7.0929 -6.7601 -6.7601 -6.5849 -6.5849 -5.9049 -5.9049 -5.7659 -5.7659 -5.1948 -5.1948 -3.1424 -3.1424 -2.7235 -2.7235 -2.6056 -2.6056 -2.4654 -2.4654 -2.2689 -2.2689 -2.2332 -2.2332 -2.0173 -2.0173 -1.8735 -1.8735 -1.7893 -1.7893 -1.5145 -1.5145 -1.4815 -1.4815 -1.3606 -1.3606 -1.3230 -1.3230 -0.9431 -0.9431 -0.8385 -0.8385 -0.3879 -0.3879 -0.3052 -0.3052 -0.0177 -0.0177 12.9684 12.9684 14.8658 14.8659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5110 0.5110 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1677-0.3341 ( 3424 PWs) bands (ev): -24.9450 -24.9450 -24.4197 -24.4197 -21.3517 -21.3517 -21.3199 -21.3199 -21.2725 -21.2725 -21.0063 -21.0063 -20.7012 -20.7012 -20.3237 -20.3237 -7.1686 -7.1686 -7.0820 -7.0820 -6.5543 -6.5543 -5.9378 -5.9378 -5.2385 -5.2385 -5.0303 -5.0303 -3.3294 -3.3294 -2.8605 -2.8605 -2.6028 -2.6028 -2.4602 -2.4602 -2.3273 -2.3273 -2.2168 -2.2168 -1.9025 -1.9025 -1.8975 -1.8975 -1.8056 -1.8056 -1.6207 -1.6207 -1.5422 -1.5422 -1.3830 -1.3830 -1.3027 -1.3027 -1.1224 -1.1224 -0.8392 -0.8392 -0.3365 -0.3365 -0.0540 -0.0540 -0.0127 -0.0127 12.5063 12.5063 15.5284 15.5286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1677-0.1104 ( 3406 PWs) bands (ev): -25.0027 -25.0027 -24.3964 -24.3964 -21.2590 -21.2590 -21.2332 -21.2332 -21.1581 -21.1581 -21.0021 -21.0021 -20.8803 -20.8803 -20.3969 -20.3969 -7.1285 -7.1285 -6.9823 -6.9823 -6.4012 -6.4012 -6.1811 -6.1811 -5.3770 -5.3770 -5.2266 -5.2266 -3.1963 -3.1963 -2.9279 -2.9279 -2.6232 -2.6232 -2.5301 -2.5301 -2.2874 -2.2874 -2.1959 -2.1959 -1.9437 -1.9437 -1.7588 -1.7588 -1.5714 -1.5714 -1.5351 -1.5351 -1.4704 -1.4704 -1.4284 -1.4284 -1.2128 -1.2128 -1.1569 -1.1569 -0.6812 -0.6812 -0.6102 -0.6102 -0.1415 -0.1415 -0.0955 -0.0955 11.9241 11.9241 14.9086 14.9086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1677 0.1133 ( 3427 PWs) bands (ev): -24.9772 -24.9772 -24.4561 -24.4561 -21.1333 -21.1333 -21.1331 -21.1331 -21.0482 -21.0482 -21.0481 -21.0481 -21.0329 -21.0329 -20.4984 -20.4984 -6.8751 -6.8751 -6.8552 -6.8552 -6.6106 -6.6106 -5.7771 -5.7771 -5.7390 -5.7390 -5.7216 -5.7216 -3.0928 -3.0928 -2.6697 -2.6697 -2.6445 -2.6445 -2.5483 -2.5483 -2.4520 -2.4520 -2.0179 -2.0179 -2.0125 -2.0125 -1.7732 -1.7732 -1.5702 -1.5702 -1.5622 -1.5622 -1.4005 -1.4005 -1.3668 -1.3668 -1.0270 -1.0270 -0.9991 -0.9991 -0.9524 -0.9524 -0.3889 -0.3889 -0.3684 -0.3684 -0.2835 -0.2835 11.9406 11.9406 14.3415 14.3415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.9847 0.9847 0.6756 0.6756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1677-1.0053 ( 3422 PWs) bands (ev): -24.8673 -24.8673 -24.5649 -24.5649 -21.2965 -21.2965 -21.1503 -21.1503 -21.1016 -21.1016 -21.0330 -21.0330 -20.7967 -20.7967 -20.5270 -20.5270 -6.9998 -6.9998 -6.4454 -6.4454 -6.3405 -6.3405 -6.2336 -6.2336 -6.1781 -6.1781 -5.3436 -5.3436 -2.9778 -2.9778 -2.7967 -2.7967 -2.6854 -2.6854 -2.4360 -2.4360 -2.2189 -2.2189 -2.0665 -2.0665 -2.0390 -2.0390 -1.9611 -1.9611 -1.5859 -1.5859 -1.5665 -1.5665 -1.5447 -1.5447 -1.3989 -1.3989 -1.1252 -1.1252 -0.7875 -0.7875 -0.7079 -0.7079 -0.6342 -0.6342 -0.5449 -0.5449 -0.1031 -0.1031 12.5514 12.5514 14.0913 14.0913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.1677-0.7816 ( 3417 PWs) bands (ev): -24.7019 -24.7019 -24.6957 -24.6957 -21.4210 -21.4210 -21.2510 -21.2510 -21.1870 -21.1870 -21.0259 -21.0259 -20.5390 -20.5390 -20.5270 -20.5270 -7.0172 -7.0172 -6.7002 -6.7002 -6.6859 -6.6859 -5.8727 -5.8727 -5.8011 -5.8011 -5.1832 -5.1832 -3.0876 -3.0876 -2.8194 -2.8194 -2.7235 -2.7235 -2.3446 -2.3446 -2.2833 -2.2833 -2.1049 -2.1049 -2.0882 -2.0882 -1.8431 -1.8431 -1.7128 -1.7128 -1.6654 -1.6654 -1.5071 -1.5071 -1.4262 -1.4262 -1.2047 -1.2047 -1.0456 -1.0456 -0.8745 -0.8745 -0.3895 -0.3895 -0.2881 -0.2881 -0.0143 -0.0143 13.5714 13.5714 14.0924 14.0924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1677-0.5579 ( 3421 PWs) bands (ev): -24.8309 -24.8309 -24.5334 -24.5334 -21.4389 -21.4389 -21.3006 -21.3006 -21.2775 -21.2775 -21.0242 -21.0242 -20.5787 -20.5787 -20.3657 -20.3657 -7.0358 -7.0358 -6.9851 -6.9851 -6.8197 -6.8197 -5.4717 -5.4717 -5.4472 -5.4472 -5.2650 -5.2650 -3.3069 -3.3069 -2.6937 -2.6937 -2.6099 -2.6099 -2.4608 -2.4608 -2.3784 -2.3784 -2.1444 -2.1444 -2.0716 -2.0716 -1.9474 -1.9474 -1.7446 -1.7446 -1.6004 -1.6004 -1.5321 -1.5321 -1.3969 -1.3969 -1.3190 -1.3190 -1.0777 -1.0777 -1.0079 -1.0079 -0.1323 -0.1323 -0.1062 -0.1062 -0.0792 -0.0792 13.4753 13.4753 14.7409 14.7414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8700 0.0835 ( 3425 PWs) bands (ev): -24.8323 -24.8323 -24.5316 -24.5316 -21.4248 -21.4248 -21.3097 -21.3097 -21.2966 -21.2966 -21.0121 -21.0121 -20.5696 -20.5696 -20.3733 -20.3733 -7.0336 -7.0336 -6.9723 -6.9723 -6.8281 -6.8281 -5.4964 -5.4964 -5.4275 -5.4275 -5.2728 -5.2728 -3.2885 -3.2885 -2.6850 -2.6850 -2.5952 -2.5952 -2.4691 -2.4691 -2.3601 -2.3601 -2.2995 -2.2995 -2.0885 -2.0885 -1.8016 -1.8016 -1.7477 -1.7477 -1.6636 -1.6636 -1.5610 -1.5610 -1.3177 -1.3177 -1.2786 -1.2786 -1.0760 -1.0760 -1.0420 -1.0420 -0.1550 -0.1550 -0.0914 -0.0914 -0.0800 -0.0800 13.3657 13.3657 14.9876 14.9878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8700 0.3073 ( 3417 PWs) bands (ev): -24.8731 -24.8731 -24.5226 -24.5226 -21.3532 -21.3532 -21.2916 -21.2916 -21.1694 -21.1694 -21.0143 -21.0143 -20.6876 -20.6876 -20.4315 -20.4315 -7.0891 -7.0891 -6.7810 -6.7810 -6.5797 -6.5797 -5.9455 -5.9455 -5.7518 -5.7518 -5.1267 -5.1267 -3.1477 -3.1477 -2.7989 -2.7989 -2.7118 -2.7118 -2.3827 -2.3827 -2.2388 -2.2388 -2.1672 -2.1672 -2.0554 -2.0554 -1.8854 -1.8854 -1.6952 -1.6952 -1.5924 -1.5924 -1.5124 -1.5124 -1.3870 -1.3870 -1.2200 -1.2200 -1.0357 -1.0357 -0.8656 -0.8656 -0.3581 -0.3581 -0.3125 -0.3125 -0.0287 -0.0287 12.7312 12.7312 14.7209 14.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8700 0.5310 ( 3422 PWs) bands (ev): -24.8673 -24.8673 -24.5649 -24.5649 -21.2965 -21.2965 -21.1503 -21.1503 -21.1016 -21.1016 -21.0330 -21.0330 -20.7967 -20.7967 -20.5270 -20.5270 -6.9998 -6.9998 -6.4454 -6.4454 -6.3405 -6.3405 -6.2336 -6.2336 -6.1781 -6.1781 -5.3436 -5.3436 -2.9778 -2.9778 -2.7967 -2.7967 -2.6854 -2.6854 -2.4360 -2.4360 -2.2189 -2.2189 -2.0665 -2.0665 -2.0390 -2.0390 -1.9611 -1.9611 -1.5859 -1.5859 -1.5665 -1.5665 -1.5447 -1.5447 -1.3989 -1.3989 -1.1252 -1.1252 -0.7875 -0.7875 -0.7079 -0.7079 -0.6342 -0.6342 -0.5449 -0.5449 -0.1031 -0.1031 12.5514 12.5514 14.0913 14.0913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.8700-0.5876 ( 3411 PWs) bands (ev): -24.8047 -24.8047 -24.6323 -24.6323 -21.2495 -21.2495 -21.1953 -21.1953 -21.1579 -21.1579 -21.0209 -21.0209 -20.7041 -20.7041 -20.5730 -20.5730 -6.8001 -6.8001 -6.6650 -6.6650 -6.6320 -6.6320 -5.9042 -5.9042 -5.8072 -5.8072 -5.7583 -5.7583 -3.0080 -3.0080 -2.7227 -2.7227 -2.5282 -2.5282 -2.3423 -2.3423 -2.2715 -2.2715 -2.1468 -2.1468 -2.1083 -2.1083 -2.0022 -2.0022 -1.6367 -1.6367 -1.5517 -1.5517 -1.5262 -1.5262 -1.4563 -1.4563 -1.0143 -1.0143 -0.9593 -0.9593 -0.8825 -0.8825 -0.4088 -0.4088 -0.3251 -0.3251 -0.2825 -0.2825 12.9114 12.9114 13.6952 13.6952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9949 0.7750 0.7750 0.0120 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8700-0.3639 ( 3420 PWs) bands (ev): -24.7025 -24.7025 -24.7024 -24.7024 -21.3518 -21.3518 -21.3517 -21.3517 -21.0769 -21.0769 -21.0769 -21.0769 -20.5411 -20.5411 -20.5411 -20.5411 -6.9452 -6.9452 -6.9322 -6.9322 -6.2998 -6.2998 -6.2993 -6.2993 -5.4077 -5.4077 -5.3904 -5.3904 -2.9631 -2.9631 -2.9620 -2.9620 -2.5718 -2.5718 -2.5634 -2.5634 -2.1922 -2.1922 -2.1885 -2.1885 -1.9254 -1.9254 -1.9182 -1.9182 -1.6522 -1.6522 -1.6326 -1.6326 -1.5459 -1.5459 -1.5416 -1.5416 -1.1231 -1.1231 -1.1226 -1.1226 -0.6686 -0.6686 -0.6667 -0.6667 -0.1018 -0.1018 -0.0923 -0.0923 13.6930 13.6930 13.6933 13.6933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.8700-0.1402 ( 3421 PWs) bands (ev): -24.7698 -24.7698 -24.5984 -24.5984 -21.4494 -21.4494 -21.3703 -21.3703 -21.1976 -21.1976 -21.0326 -21.0326 -20.5208 -20.5208 -20.4117 -20.4117 -7.0649 -7.0649 -6.9728 -6.9728 -6.7010 -6.7010 -5.8165 -5.8165 -5.2559 -5.2559 -5.1758 -5.1758 -3.2139 -3.2139 -2.8023 -2.8023 -2.7347 -2.7347 -2.6342 -2.6342 -2.2499 -2.2499 -2.1111 -2.1111 -2.0079 -2.0079 -1.8603 -1.8603 -1.7331 -1.7331 -1.6473 -1.6473 -1.4843 -1.4843 -1.3978 -1.3978 -1.2857 -1.2857 -1.1834 -1.1834 -0.9349 -0.9349 -0.3474 -0.3474 -0.0263 -0.0263 -0.0080 -0.0080 13.8904 13.8905 14.5723 14.5725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3648 0.3648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6624 0.0000 ( 3422 PWs) bands (ev): -24.6884 -24.6884 -24.6875 -24.6875 -21.4151 -21.4151 -21.2659 -21.2659 -21.2461 -21.2461 -21.0560 -21.0560 -20.5217 -20.5217 -20.4796 -20.4796 -7.0196 -7.0196 -6.6850 -6.6850 -6.6558 -6.6558 -5.8866 -5.8866 -5.7894 -5.7894 -5.2592 -5.2592 -2.9765 -2.9765 -2.7796 -2.7796 -2.7438 -2.7438 -2.4828 -2.4828 -2.3139 -2.3139 -2.1242 -2.1242 -2.0267 -2.0267 -1.9418 -1.9418 -1.7123 -1.7123 -1.5652 -1.5652 -1.4875 -1.4875 -1.3423 -1.3423 -1.2644 -1.2644 -0.9554 -0.9554 -0.8843 -0.8843 -0.3922 -0.3922 -0.3039 -0.3039 -0.0104 -0.0104 13.9244 13.9244 14.1790 14.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7211 0.7211 0.0137 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6624 0.2237 ( 3420 PWs) bands (ev): -24.6931 -24.6931 -24.6900 -24.6900 -21.3887 -21.3887 -21.3525 -21.3525 -21.1385 -21.1385 -21.0686 -21.0686 -20.5252 -20.5252 -20.4998 -20.4998 -6.9433 -6.9433 -6.9147 -6.9147 -6.3583 -6.3583 -6.2484 -6.2484 -5.4426 -5.4426 -5.3741 -5.3741 -2.9890 -2.9890 -2.8740 -2.8740 -2.5940 -2.5940 -2.5339 -2.5339 -2.3127 -2.3127 -2.1261 -2.1261 -2.0303 -2.0303 -1.9091 -1.9091 -1.6729 -1.6729 -1.5908 -1.5908 -1.5726 -1.5726 -1.3745 -1.3745 -1.1604 -1.1604 -1.0870 -1.0870 -0.7106 -0.7106 -0.6029 -0.6029 -0.1318 -0.1318 -0.0774 -0.0774 13.8315 13.8315 14.1019 14.1020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6624 0.4474 ( 3417 PWs) bands (ev): -24.7019 -24.7019 -24.6957 -24.6957 -21.4210 -21.4210 -21.2510 -21.2510 -21.1870 -21.1870 -21.0259 -21.0259 -20.5390 -20.5390 -20.5270 -20.5270 -7.0172 -7.0172 -6.7002 -6.7002 -6.6859 -6.6859 -5.8727 -5.8727 -5.8011 -5.8011 -5.1832 -5.1832 -3.0876 -3.0876 -2.8194 -2.8194 -2.7235 -2.7235 -2.3446 -2.3446 -2.2833 -2.2833 -2.1049 -2.1049 -2.0882 -2.0882 -1.8431 -1.8431 -1.7128 -1.7128 -1.6654 -1.6654 -1.5071 -1.5071 -1.4262 -1.4262 -1.2047 -1.2047 -1.0456 -1.0456 -0.8745 -0.8745 -0.3895 -0.3895 -0.2881 -0.2881 -0.0142 -0.0142 13.5714 13.5714 14.0924 14.0924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6624-0.6712 ( 3420 PWs) bands (ev): -24.7025 -24.7025 -24.7024 -24.7024 -21.3518 -21.3518 -21.3517 -21.3517 -21.0769 -21.0769 -21.0769 -21.0769 -20.5411 -20.5411 -20.5411 -20.5411 -6.9452 -6.9452 -6.9322 -6.9322 -6.2998 -6.2998 -6.2993 -6.2993 -5.4077 -5.4077 -5.3904 -5.3904 -2.9631 -2.9631 -2.9620 -2.9620 -2.5718 -2.5718 -2.5634 -2.5634 -2.1922 -2.1922 -2.1885 -2.1885 -1.9254 -1.9254 -1.9182 -1.9182 -1.6522 -1.6522 -1.6326 -1.6326 -1.5459 -1.5459 -1.5416 -1.5416 -1.1231 -1.1231 -1.1226 -1.1226 -0.6686 -0.6686 -0.6667 -0.6667 -0.1018 -0.1018 -0.0923 -0.0923 13.6930 13.6930 13.6933 13.6933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6624-0.4474 ( 3417 PWs) bands (ev): -24.7019 -24.7019 -24.6957 -24.6957 -21.4209 -21.4209 -21.2510 -21.2510 -21.1870 -21.1870 -21.0259 -21.0259 -20.5391 -20.5391 -20.5270 -20.5270 -7.0172 -7.0172 -6.7002 -6.7002 -6.6859 -6.6859 -5.8727 -5.8727 -5.8011 -5.8011 -5.1832 -5.1832 -3.0876 -3.0876 -2.8194 -2.8194 -2.7235 -2.7235 -2.3446 -2.3446 -2.2833 -2.2833 -2.1049 -2.1049 -2.0882 -2.0882 -1.8431 -1.8431 -1.7128 -1.7128 -1.6654 -1.6654 -1.5071 -1.5071 -1.4262 -1.4262 -1.2047 -1.2047 -1.0456 -1.0456 -0.8745 -0.8745 -0.3896 -0.3896 -0.2881 -0.2881 -0.0142 -0.0142 13.5714 13.5714 14.0924 14.0924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6624-0.2237 ( 3420 PWs) bands (ev): -24.6931 -24.6931 -24.6900 -24.6900 -21.3887 -21.3887 -21.3525 -21.3525 -21.1385 -21.1385 -21.0686 -21.0686 -20.5251 -20.5251 -20.4998 -20.4998 -6.9433 -6.9433 -6.9147 -6.9147 -6.3583 -6.3583 -6.2484 -6.2484 -5.4426 -5.4426 -5.3741 -5.3741 -2.9890 -2.9890 -2.8740 -2.8740 -2.5940 -2.5940 -2.5339 -2.5339 -2.3127 -2.3127 -2.1261 -2.1261 -2.0303 -2.0303 -1.9091 -1.9091 -1.6729 -1.6729 -1.5908 -1.5908 -1.5726 -1.5726 -1.3746 -1.3746 -1.1604 -1.1604 -1.0870 -1.0870 -0.7106 -0.7106 -0.6029 -0.6029 -0.1318 -0.1318 -0.0774 -0.0774 13.8315 13.8315 14.1019 14.1020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4549-0.0835 ( 3420 PWs) bands (ev): -24.8456 -24.8456 -24.5438 -24.5438 -21.3246 -21.3246 -21.1806 -21.1806 -21.1651 -21.1651 -21.1364 -21.1364 -20.7206 -20.7206 -20.4443 -20.4443 -6.9987 -6.9987 -6.4189 -6.4189 -6.3378 -6.3378 -6.2570 -6.2570 -6.1483 -6.1483 -5.4011 -5.4011 -2.9407 -2.9407 -2.7577 -2.7577 -2.6008 -2.6008 -2.4749 -2.4749 -2.3918 -2.3918 -2.0454 -2.0454 -1.9380 -1.9380 -1.8594 -1.8594 -1.7925 -1.7925 -1.5132 -1.5132 -1.4272 -1.4272 -1.3608 -1.3608 -1.2142 -1.2142 -0.8160 -0.8160 -0.6429 -0.6429 -0.6021 -0.6021 -0.5375 -0.5375 -0.0997 -0.0997 12.9075 12.9075 14.4943 14.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4549 0.1402 ( 3418 PWs) bands (ev): -24.8614 -24.8614 -24.5131 -24.5131 -21.3619 -21.3619 -21.2981 -21.2981 -21.2027 -21.2027 -21.0624 -21.0624 -20.6686 -20.6686 -20.3869 -20.3869 -7.0929 -7.0929 -6.7601 -6.7601 -6.5849 -6.5849 -5.9049 -5.9049 -5.7659 -5.7659 -5.1948 -5.1948 -3.1424 -3.1424 -2.7236 -2.7236 -2.6056 -2.6056 -2.4654 -2.4654 -2.2689 -2.2689 -2.2331 -2.2331 -2.0173 -2.0173 -1.8735 -1.8735 -1.7893 -1.7893 -1.5145 -1.5145 -1.4815 -1.4815 -1.3606 -1.3606 -1.3230 -1.3230 -0.9431 -0.9431 -0.8385 -0.8385 -0.3879 -0.3879 -0.3051 -0.3051 -0.0177 -0.0177 12.9684 12.9684 14.8658 14.8659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5110 0.5110 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4549 0.3639 ( 3421 PWs) bands (ev): -24.8309 -24.8309 -24.5334 -24.5334 -21.4388 -21.4388 -21.3006 -21.3006 -21.2775 -21.2775 -21.0242 -21.0242 -20.5787 -20.5787 -20.3657 -20.3657 -7.0358 -7.0358 -6.9851 -6.9851 -6.8197 -6.8197 -5.4717 -5.4717 -5.4472 -5.4472 -5.2650 -5.2650 -3.3069 -3.3069 -2.6937 -2.6937 -2.6099 -2.6099 -2.4608 -2.4608 -2.3784 -2.3784 -2.1444 -2.1444 -2.0716 -2.0716 -1.9474 -1.9474 -1.7446 -1.7446 -1.6004 -1.6004 -1.5321 -1.5321 -1.3969 -1.3969 -1.3190 -1.3190 -1.0777 -1.0777 -1.0079 -1.0079 -0.1323 -0.1323 -0.1062 -0.1062 -0.0792 -0.0792 13.4753 13.4753 14.7409 14.7411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4549-0.7547 ( 3421 PWs) bands (ev): -24.7698 -24.7698 -24.5984 -24.5984 -21.4494 -21.4494 -21.3703 -21.3703 -21.1976 -21.1976 -21.0326 -21.0326 -20.5208 -20.5208 -20.4117 -20.4117 -7.0649 -7.0649 -6.9727 -6.9727 -6.7010 -6.7010 -5.8165 -5.8165 -5.2559 -5.2559 -5.1758 -5.1758 -3.2139 -3.2139 -2.8023 -2.8023 -2.7347 -2.7347 -2.6342 -2.6342 -2.2499 -2.2499 -2.1111 -2.1111 -2.0079 -2.0079 -1.8603 -1.8603 -1.7331 -1.7331 -1.6473 -1.6473 -1.4843 -1.4843 -1.3978 -1.3978 -1.2857 -1.2857 -1.1834 -1.1834 -0.9349 -0.9349 -0.3475 -0.3475 -0.0263 -0.0263 -0.0080 -0.0080 13.8904 13.8904 14.5723 14.5723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3649 0.3649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4549-0.5310 ( 3420 PWs) bands (ev): -24.6931 -24.6931 -24.6900 -24.6900 -21.3887 -21.3887 -21.3525 -21.3525 -21.1385 -21.1385 -21.0686 -21.0686 -20.5251 -20.5251 -20.4998 -20.4998 -6.9433 -6.9433 -6.9147 -6.9147 -6.3583 -6.3583 -6.2484 -6.2484 -5.4426 -5.4426 -5.3741 -5.3741 -2.9890 -2.9890 -2.8740 -2.8740 -2.5939 -2.5939 -2.5339 -2.5339 -2.3127 -2.3127 -2.1261 -2.1261 -2.0303 -2.0303 -1.9091 -1.9091 -1.6729 -1.6729 -1.5908 -1.5908 -1.5726 -1.5726 -1.3746 -1.3746 -1.1604 -1.1604 -1.0870 -1.0870 -0.7106 -0.7106 -0.6029 -0.6029 -0.1318 -0.1318 -0.0774 -0.0774 13.8315 13.8315 14.1019 14.1020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4549-0.3073 ( 3419 PWs) bands (ev): -24.7822 -24.7822 -24.6119 -24.6119 -21.3178 -21.3178 -21.2403 -21.2403 -21.1880 -21.1880 -21.0785 -21.0785 -20.6515 -20.6515 -20.4913 -20.4913 -6.7524 -6.7524 -6.7328 -6.7328 -6.6080 -6.6080 -5.8798 -5.8798 -5.8558 -5.8558 -5.7369 -5.7369 -3.0352 -3.0352 -2.6060 -2.6060 -2.5652 -2.5652 -2.3370 -2.3370 -2.2736 -2.2736 -2.1874 -2.1874 -2.0653 -2.0653 -1.9696 -1.9696 -1.7609 -1.7609 -1.5445 -1.5445 -1.4443 -1.4443 -1.4109 -1.4109 -1.1256 -1.1256 -0.8685 -0.8685 -0.8354 -0.8354 -0.3538 -0.3538 -0.3304 -0.3304 -0.3185 -0.3185 13.3486 13.3486 14.0202 14.0202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0043 0.0043 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3710 0.2506 ( 3418 PWs) bands (ev): -24.7043 -24.7043 -24.7043 -24.7043 -21.1996 -21.1996 -21.1996 -21.1996 -21.1515 -21.1515 -21.1515 -21.1515 -20.6282 -20.6282 -20.6282 -20.6282 -6.4398 -6.4398 -6.4398 -6.4398 -6.2638 -6.2638 -6.2638 -6.2638 -6.1944 -6.1944 -6.1944 -6.1944 -2.7321 -2.7321 -2.7321 -2.7321 -2.5971 -2.5971 -2.5971 -2.5971 -2.0236 -2.0236 -2.0236 -2.0236 -2.0013 -2.0013 -2.0013 -2.0013 -1.6964 -1.6964 -1.6964 -1.6964 -1.3861 -1.3861 -1.3861 -1.3861 -0.7978 -0.7978 -0.7978 -0.7978 -0.6386 -0.6386 -0.6386 -0.6386 -0.5189 -0.5189 -0.5189 -0.5189 13.5263 13.5263 13.5263 13.5263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3710 0.4743 ( 3423 PWs) bands (ev): -24.7847 -24.7847 -24.6090 -24.6090 -21.2899 -21.2899 -21.2463 -21.2463 -21.2344 -21.2344 -21.0600 -21.0600 -20.6295 -20.6295 -20.5078 -20.5078 -6.7490 -6.7490 -6.6949 -6.6949 -6.6382 -6.6382 -5.9102 -5.9102 -5.8424 -5.8424 -5.7351 -5.7351 -2.9639 -2.9639 -2.6883 -2.6883 -2.5463 -2.5463 -2.4373 -2.4373 -2.2982 -2.2982 -2.1657 -2.1657 -2.0477 -2.0477 -1.8583 -1.8583 -1.7589 -1.7589 -1.6350 -1.6350 -1.4608 -1.4608 -1.3481 -1.3481 -0.9869 -0.9869 -0.9686 -0.9686 -0.8528 -0.8528 -0.4028 -0.4028 -0.3186 -0.3186 -0.2868 -0.2868 13.2176 13.2176 14.2046 14.2046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9632 0.9632 0.8722 0.8722 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3710 0.6980 ( 3425 PWs) bands (ev): -24.8323 -24.8323 -24.5316 -24.5316 -21.4248 -21.4248 -21.3097 -21.3097 -21.2966 -21.2966 -21.0121 -21.0121 -20.5696 -20.5696 -20.3733 -20.3733 -7.0336 -7.0336 -6.9723 -6.9723 -6.8281 -6.8281 -5.4964 -5.4964 -5.4275 -5.4275 -5.2728 -5.2728 -3.2885 -3.2885 -2.6850 -2.6850 -2.5952 -2.5952 -2.4691 -2.4691 -2.3601 -2.3601 -2.2995 -2.2995 -2.0885 -2.0885 -1.8016 -1.8016 -1.7477 -1.7477 -1.6636 -1.6636 -1.5610 -1.5610 -1.3177 -1.3177 -1.2786 -1.2786 -1.0760 -1.0760 -1.0420 -1.0420 -0.1550 -0.1550 -0.0914 -0.0914 -0.0800 -0.0800 13.3657 13.3657 14.9874 14.9874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3710-0.4206 ( 3410 PWs) bands (ev): -24.8471 -24.8471 -24.5019 -24.5019 -21.4865 -21.4865 -21.3240 -21.3240 -21.3222 -21.3222 -21.0037 -21.0037 -20.5409 -20.5409 -20.3177 -20.3177 -7.1385 -7.1385 -7.0709 -7.0709 -6.8929 -6.8929 -5.2914 -5.2914 -5.2417 -5.2417 -5.0582 -5.0582 -3.4365 -3.4365 -2.8462 -2.8462 -2.7965 -2.7965 -2.4604 -2.4604 -2.3307 -2.3307 -2.1556 -2.1556 -1.9982 -1.9982 -1.7803 -1.7803 -1.7722 -1.7722 -1.6942 -1.6942 -1.5359 -1.5359 -1.5352 -1.5352 -1.2903 -1.2903 -1.1658 -1.1658 -1.0992 -1.0992 -0.0589 -0.0589 -0.0152 -0.0152 0.0131 0.0131 13.6574 13.6574 14.7835 14.7835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5786 0.1671 ( 3423 PWs) bands (ev): -24.7847 -24.7847 -24.6090 -24.6090 -21.2899 -21.2899 -21.2463 -21.2463 -21.2344 -21.2344 -21.0600 -21.0600 -20.6295 -20.6295 -20.5078 -20.5078 -6.7490 -6.7490 -6.6949 -6.6949 -6.6382 -6.6382 -5.9102 -5.9102 -5.8424 -5.8424 -5.7351 -5.7351 -2.9639 -2.9639 -2.6883 -2.6883 -2.5463 -2.5463 -2.4373 -2.4373 -2.2982 -2.2982 -2.1657 -2.1657 -2.0477 -2.0477 -1.8583 -1.8583 -1.7589 -1.7589 -1.6350 -1.6350 -1.4608 -1.4608 -1.3481 -1.3481 -0.9869 -0.9869 -0.9686 -0.9686 -0.8528 -0.8528 -0.4028 -0.4028 -0.3186 -0.3186 -0.2868 -0.2868 13.2176 13.2176 14.2046 14.2046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9632 0.9632 0.8722 0.8722 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5786 0.3908 ( 3407 PWs) bands (ev): -24.8546 -24.8546 -24.5484 -24.5484 -21.3449 -21.3449 -21.1901 -21.1901 -21.1605 -21.1605 -21.0310 -21.0310 -20.7327 -20.7327 -20.4908 -20.4908 -6.9761 -6.9761 -6.4835 -6.4835 -6.3652 -6.3652 -6.2377 -6.2377 -6.1587 -6.1587 -5.3071 -5.3071 -2.9393 -2.9393 -2.8415 -2.8415 -2.6639 -2.6639 -2.3893 -2.3893 -2.3668 -2.3668 -2.0366 -2.0366 -1.9812 -1.9812 -1.8804 -1.8804 -1.7002 -1.7002 -1.6273 -1.6273 -1.4148 -1.4148 -1.3541 -1.3541 -1.1509 -1.1509 -0.7961 -0.7961 -0.7384 -0.7384 -0.6033 -0.6033 -0.4995 -0.4995 -0.1157 -0.1157 12.7201 12.7201 14.6065 14.6065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.5786 0.6145 ( 3417 PWs) bands (ev): -24.8731 -24.8731 -24.5226 -24.5226 -21.3531 -21.3531 -21.2916 -21.2916 -21.1695 -21.1695 -21.0143 -21.0143 -20.6876 -20.6876 -20.4315 -20.4315 -7.0891 -7.0891 -6.7810 -6.7810 -6.5796 -6.5796 -5.9455 -5.9455 -5.7518 -5.7518 -5.1267 -5.1267 -3.1477 -3.1477 -2.7989 -2.7989 -2.7118 -2.7118 -2.3827 -2.3827 -2.2388 -2.2388 -2.1672 -2.1672 -2.0554 -2.0554 -1.8854 -1.8854 -1.6952 -1.6952 -1.5924 -1.5924 -1.5124 -1.5124 -1.3870 -1.3870 -1.2200 -1.2200 -1.0357 -1.0357 -0.8656 -0.8656 -0.3581 -0.3581 -0.3125 -0.3125 -0.0287 -0.0287 12.7312 12.7312 14.7209 14.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5786-0.5041 ( 3414 PWs) bands (ev): -24.8388 -24.8388 -24.5399 -24.5399 -21.4186 -21.4186 -21.2866 -21.2866 -21.2795 -21.2795 -21.0017 -21.0017 -20.5870 -20.5870 -20.3899 -20.3899 -7.0591 -7.0591 -6.9605 -6.9605 -6.8270 -6.8270 -5.4903 -5.4903 -5.4190 -5.4190 -5.2633 -5.2633 -3.3101 -3.3101 -2.6905 -2.6905 -2.6165 -2.6165 -2.5011 -2.5011 -2.4058 -2.4058 -2.2158 -2.2158 -1.9743 -1.9743 -1.8027 -1.8027 -1.7790 -1.7790 -1.5811 -1.5811 -1.5651 -1.5651 -1.4333 -1.4333 -1.3342 -1.3342 -1.0917 -1.0917 -1.0518 -1.0518 -0.1259 -0.1259 -0.1030 -0.1030 -0.0821 -0.0821 13.2336 13.2336 14.5999 14.6000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5786-0.2804 ( 3421 PWs) bands (ev): -24.7698 -24.7698 -24.5984 -24.5984 -21.4494 -21.4494 -21.3703 -21.3703 -21.1976 -21.1976 -21.0326 -21.0326 -20.5208 -20.5208 -20.4117 -20.4117 -7.0649 -7.0649 -6.9727 -6.9727 -6.7010 -6.7010 -5.8165 -5.8165 -5.2559 -5.2559 -5.1758 -5.1758 -3.2139 -3.2139 -2.8023 -2.8023 -2.7347 -2.7347 -2.6342 -2.6342 -2.2499 -2.2499 -2.1111 -2.1111 -2.0079 -2.0079 -1.8603 -1.8603 -1.7331 -1.7331 -1.6473 -1.6473 -1.4843 -1.4843 -1.3978 -1.3978 -1.2857 -1.2857 -1.1834 -1.1834 -0.9349 -0.9349 -0.3474 -0.3474 -0.0263 -0.0263 -0.0080 -0.0080 13.8904 13.8905 14.5723 14.5724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3646 0.3646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5786-0.0566 ( 3422 PWs) bands (ev): -24.6880 -24.6880 -24.6879 -24.6879 -21.3713 -21.3713 -21.3712 -21.3712 -21.1216 -21.1216 -21.1215 -21.1215 -20.4994 -20.4994 -20.4994 -20.4994 -6.9352 -6.9352 -6.9223 -6.9223 -6.2871 -6.2871 -6.2860 -6.2860 -5.4414 -5.4414 -5.4278 -5.4278 -2.9057 -2.9057 -2.9054 -2.9054 -2.5597 -2.5597 -2.5540 -2.5540 -2.3256 -2.3256 -2.3204 -2.3204 -1.8502 -1.8502 -1.8485 -1.8485 -1.7284 -1.7284 -1.7136 -1.7136 -1.4260 -1.4260 -1.4069 -1.4069 -1.1221 -1.1221 -1.1172 -1.1172 -0.6614 -0.6614 -0.6576 -0.6576 -0.1051 -0.1051 -0.0954 -0.0954 14.0335 14.0335 14.0338 14.0338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7861 0.0835 ( 3425 PWs) bands (ev): -24.8323 -24.8323 -24.5316 -24.5316 -21.4248 -21.4248 -21.3097 -21.3097 -21.2966 -21.2966 -21.0121 -21.0121 -20.5696 -20.5696 -20.3733 -20.3733 -7.0336 -7.0336 -6.9723 -6.9723 -6.8281 -6.8281 -5.4964 -5.4964 -5.4275 -5.4275 -5.2728 -5.2728 -3.2885 -3.2885 -2.6850 -2.6850 -2.5952 -2.5952 -2.4691 -2.4691 -2.3601 -2.3601 -2.2995 -2.2995 -2.0885 -2.0885 -1.8016 -1.8016 -1.7477 -1.7477 -1.6636 -1.6636 -1.5610 -1.5610 -1.3177 -1.3177 -1.2786 -1.2786 -1.0760 -1.0760 -1.0420 -1.0420 -0.1550 -0.1550 -0.0914 -0.0914 -0.0800 -0.0800 13.3657 13.3657 14.9875 14.9875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7861 0.3073 ( 3417 PWs) bands (ev): -24.8731 -24.8731 -24.5226 -24.5226 -21.3531 -21.3531 -21.2916 -21.2916 -21.1695 -21.1695 -21.0143 -21.0143 -20.6876 -20.6876 -20.4315 -20.4315 -7.0891 -7.0891 -6.7810 -6.7810 -6.5797 -6.5797 -5.9455 -5.9455 -5.7518 -5.7518 -5.1267 -5.1267 -3.1477 -3.1477 -2.7989 -2.7989 -2.7118 -2.7118 -2.3827 -2.3827 -2.2388 -2.2388 -2.1672 -2.1672 -2.0554 -2.0554 -1.8854 -1.8854 -1.6952 -1.6952 -1.5924 -1.5924 -1.5124 -1.5124 -1.3870 -1.3870 -1.2200 -1.2200 -1.0357 -1.0357 -0.8656 -0.8656 -0.3581 -0.3581 -0.3125 -0.3125 -0.0287 -0.0287 12.7312 12.7312 14.7209 14.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7861 0.5310 ( 3422 PWs) bands (ev): -24.8673 -24.8673 -24.5649 -24.5649 -21.2964 -21.2964 -21.1503 -21.1503 -21.1016 -21.1016 -21.0330 -21.0330 -20.7967 -20.7967 -20.5270 -20.5270 -6.9998 -6.9998 -6.4454 -6.4454 -6.3405 -6.3405 -6.2336 -6.2336 -6.1781 -6.1781 -5.3436 -5.3436 -2.9778 -2.9778 -2.7967 -2.7967 -2.6854 -2.6854 -2.4360 -2.4360 -2.2189 -2.2189 -2.0665 -2.0665 -2.0390 -2.0390 -1.9611 -1.9611 -1.5859 -1.5859 -1.5665 -1.5665 -1.5447 -1.5447 -1.3989 -1.3989 -1.1251 -1.1251 -0.7875 -0.7875 -0.7080 -0.7080 -0.6342 -0.6342 -0.5449 -0.5449 -0.1031 -0.1031 12.5514 12.5514 14.0913 14.0913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.7861-0.5876 ( 3411 PWs) bands (ev): -24.8047 -24.8047 -24.6323 -24.6323 -21.2496 -21.2496 -21.1953 -21.1953 -21.1579 -21.1579 -21.0209 -21.0209 -20.7041 -20.7041 -20.5730 -20.5730 -6.8001 -6.8001 -6.6649 -6.6649 -6.6320 -6.6320 -5.9042 -5.9042 -5.8072 -5.8072 -5.7583 -5.7583 -3.0080 -3.0080 -2.7227 -2.7227 -2.5282 -2.5282 -2.3423 -2.3423 -2.2715 -2.2715 -2.1468 -2.1468 -2.1083 -2.1083 -2.0022 -2.0022 -1.6368 -1.6368 -1.5517 -1.5517 -1.5261 -1.5261 -1.4563 -1.4563 -1.0143 -1.0143 -0.9593 -0.9593 -0.8825 -0.8825 -0.4088 -0.4088 -0.3251 -0.3251 -0.2825 -0.2825 12.9114 12.9114 13.6952 13.6952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9949 0.7749 0.7749 0.0120 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7861-0.3639 ( 3420 PWs) bands (ev): -24.7025 -24.7025 -24.7024 -24.7024 -21.3518 -21.3518 -21.3517 -21.3517 -21.0769 -21.0769 -21.0769 -21.0769 -20.5411 -20.5411 -20.5411 -20.5411 -6.9452 -6.9452 -6.9322 -6.9322 -6.2998 -6.2998 -6.2993 -6.2993 -5.4077 -5.4077 -5.3904 -5.3904 -2.9631 -2.9631 -2.9620 -2.9620 -2.5718 -2.5718 -2.5634 -2.5634 -2.1922 -2.1922 -2.1885 -2.1885 -1.9254 -1.9254 -1.9182 -1.9182 -1.6522 -1.6522 -1.6326 -1.6326 -1.5459 -1.5459 -1.5416 -1.5416 -1.1231 -1.1231 -1.1227 -1.1227 -0.6686 -0.6686 -0.6667 -0.6667 -0.1019 -0.1019 -0.0923 -0.0923 13.6930 13.6930 13.6933 13.6933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7861-0.1402 ( 3421 PWs) bands (ev): -24.7698 -24.7698 -24.5984 -24.5984 -21.4494 -21.4494 -21.3703 -21.3703 -21.1976 -21.1976 -21.0326 -21.0326 -20.5208 -20.5208 -20.4117 -20.4117 -7.0649 -7.0649 -6.9728 -6.9728 -6.7010 -6.7010 -5.8165 -5.8165 -5.2559 -5.2559 -5.1758 -5.1758 -3.2139 -3.2139 -2.8023 -2.8023 -2.7347 -2.7347 -2.6342 -2.6342 -2.2499 -2.2499 -2.1111 -2.1111 -2.0079 -2.0079 -1.8603 -1.8603 -1.7331 -1.7331 -1.6473 -1.6473 -1.4843 -1.4843 -1.3978 -1.3978 -1.2857 -1.2857 -1.1834 -1.1834 -0.9349 -0.9349 -0.3474 -0.3474 -0.0263 -0.0263 -0.0080 -0.0080 13.8904 13.8904 14.5723 14.5726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3646 0.3646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2516 0.5012 ( 3410 PWs) bands (ev): -24.8471 -24.8471 -24.5019 -24.5019 -21.4865 -21.4865 -21.3239 -21.3239 -21.3222 -21.3222 -21.0037 -21.0037 -20.5409 -20.5409 -20.3177 -20.3177 -7.1385 -7.1385 -7.0709 -7.0709 -6.8929 -6.8929 -5.2914 -5.2914 -5.2417 -5.2417 -5.0582 -5.0582 -3.4365 -3.4365 -2.8461 -2.8461 -2.7966 -2.7966 -2.4604 -2.4604 -2.3307 -2.3307 -2.1556 -2.1556 -1.9982 -1.9982 -1.7803 -1.7803 -1.7722 -1.7722 -1.6942 -1.6942 -1.5359 -1.5359 -1.5352 -1.5352 -1.2903 -1.2903 -1.1658 -1.1658 -1.0992 -1.0992 -0.0589 -0.0589 -0.0152 -0.0152 0.0131 0.0131 13.6574 13.6574 14.7835 14.7838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2516 0.7249 ( 3414 PWs) bands (ev): -24.8388 -24.8388 -24.5399 -24.5399 -21.4186 -21.4186 -21.2866 -21.2866 -21.2795 -21.2795 -21.0017 -21.0017 -20.5870 -20.5870 -20.3899 -20.3899 -7.0591 -7.0591 -6.9605 -6.9605 -6.8270 -6.8270 -5.4903 -5.4903 -5.4189 -5.4189 -5.2633 -5.2633 -3.3101 -3.3101 -2.6905 -2.6905 -2.6165 -2.6165 -2.5011 -2.5011 -2.4058 -2.4058 -2.2158 -2.2158 -1.9743 -1.9743 -1.8027 -1.8027 -1.7790 -1.7790 -1.5811 -1.5811 -1.5651 -1.5651 -1.4333 -1.4333 -1.3342 -1.3342 -1.0917 -1.0917 -1.0518 -1.0518 -0.1259 -0.1259 -0.1030 -0.1030 -0.0821 -0.0821 13.2336 13.2336 14.5999 14.6000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2516 0.9487 ( 3411 PWs) bands (ev): -24.8047 -24.8047 -24.6323 -24.6323 -21.2496 -21.2496 -21.1953 -21.1953 -21.1579 -21.1579 -21.0209 -21.0209 -20.7041 -20.7041 -20.5730 -20.5730 -6.8001 -6.8001 -6.6649 -6.6649 -6.6320 -6.6320 -5.9042 -5.9042 -5.8072 -5.8072 -5.7583 -5.7583 -3.0080 -3.0080 -2.7227 -2.7227 -2.5282 -2.5282 -2.3423 -2.3423 -2.2715 -2.2715 -2.1468 -2.1468 -2.1083 -2.1083 -2.0022 -2.0022 -1.6368 -1.6368 -1.5517 -1.5517 -1.5261 -1.5261 -1.4563 -1.4563 -1.0143 -1.0143 -0.9593 -0.9593 -0.8825 -0.8825 -0.4088 -0.4088 -0.3251 -0.3251 -0.2825 -0.2825 12.9114 12.9114 13.6952 13.6952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9949 0.7749 0.7749 0.0121 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2516-0.1699 ( 3450 PWs) bands (ev): -24.7330 -24.7330 -24.7330 -24.7330 -21.0915 -21.0915 -21.0915 -21.0915 -21.0914 -21.0914 -21.0914 -21.0914 -20.7521 -20.7521 -20.7521 -20.7521 -6.3665 -6.3665 -6.3665 -6.3665 -6.3434 -6.3434 -6.3434 -6.3434 -6.1933 -6.1933 -6.1933 -6.1933 -2.7790 -2.7790 -2.7790 -2.7790 -2.2938 -2.2938 -2.2938 -2.2938 -2.2745 -2.2745 -2.2745 -2.2745 -2.2186 -2.2186 -2.2186 -2.2186 -1.4740 -1.4740 -1.4740 -1.4740 -1.4422 -1.4422 -1.4422 -1.4422 -0.7272 -0.7272 -0.7272 -0.7272 -0.7065 -0.7065 -0.7065 -0.7065 -0.5646 -0.5646 -0.5646 -0.5646 13.0715 13.0715 13.0715 13.0715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.9425 ev ! total energy = -387.91220193 Ry Harris-Foulkes estimate = -387.91220193 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -175.19744481 Ry hartree contribution = 117.30629542 Ry xc contribution = -74.49618175 Ry ewald contribution = -255.52452685 Ry smearing contrib. (-TS) = -0.00034394 Ry convergence has been achieved in 14 iterations Writing output data file F2.save init_run : 4.59s CPU 4.78s WALL ( 1 calls) electrons : 177.75s CPU 180.93s WALL ( 1 calls) Called by init_run: wfcinit : 4.21s CPU 4.35s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 149.22s CPU 151.95s WALL ( 14 calls) sum_band : 28.29s CPU 28.69s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 0.08s CPU 0.10s WALL ( 15 calls) mix_rho : 0.04s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.20s WALL ( 3248 calls) cegterg : 146.47s CPU 148.56s WALL ( 1568 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.05s WALL ( 1568 calls) addusdens : 0.06s CPU 0.06s WALL ( 14 calls) Called by *egterg: h_psi : 110.54s CPU 112.32s WALL ( 4387 calls) s_psi : 3.24s CPU 3.30s WALL ( 4387 calls) g_psi : 0.16s CPU 0.15s WALL ( 2707 calls) cdiaghg : 24.60s CPU 24.86s WALL ( 4275 calls) cegterg:over : 3.43s CPU 3.41s WALL ( 2707 calls) cegterg:upda : 2.16s CPU 2.20s WALL ( 2707 calls) cegterg:last : 1.40s CPU 1.42s WALL ( 1568 calls) cdiaghg:chol : 1.45s CPU 1.43s WALL ( 4275 calls) cdiaghg:inve : 0.71s CPU 0.82s WALL ( 4275 calls) cdiaghg:para : 1.42s CPU 1.47s WALL ( 8550 calls) Called by h_psi: h_psi:vloc : 101.92s CPU 103.69s WALL ( 4387 calls) h_psi:vnl : 8.39s CPU 8.37s WALL ( 4387 calls) add_vuspsi : 3.20s CPU 3.19s WALL ( 4387 calls) General routines calbec : 6.98s CPU 7.02s WALL ( 5955 calls) fft : 0.12s CPU 0.14s WALL ( 449 calls) ffts : 0.03s CPU 0.03s WALL ( 116 calls) fftw : 117.93s CPU 119.91s WALL ( 1154632 calls) interpolate : 0.07s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 38.03s CPU 38.66s WALL ( 1155197 calls) PWSCF : 3m 8.42s CPU 3m14.98s WALL This run was terminated on: 18:29: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=