Program PWSCF v.5.1.1 starts on 10Oct2015 at 20:43:38 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 18 5 892 402 67 Max 31 19 6 899 419 72 Sum 1485 885 277 43051 19641 3303 bravais-lattice index = 14 lattice parameter (alat) = 7.6293 a.u. unit-cell volume = 437.1163 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.629271 celldm(2)= 1.000000 celldm(3)= 0.984356 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.004571 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.004571 0.999990 0.000000 ) a(3) = ( 0.000000 0.000000 0.984356 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.004571 -0.000000 ) b(2) = ( 0.000000 1.000010 -0.000000 ) b(3) = ( 0.000000 0.000000 1.015892 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Nb read from file: /home/autes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Nb 13.00 92.90640 Nb( 1.00) K 9.00 39.09830 K( 1.00) 2 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1] 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_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 80 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 0.1693154), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3386307), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5079461), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666684 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666684 0.1693154), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666684 0.3386307), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666684 -0.5079461), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333368 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333368 0.1693154), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333368 0.3386307), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333368 -0.5079461), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000052 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000052 0.1693154), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000052 0.3386307), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000052 -0.5079461), wk = 0.0046296 k( 17) = ( 0.1666667 0.0007619 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0007619 0.1693154), wk = 0.0185185 k( 19) = ( 0.1666667 0.0007619 0.3386307), wk = 0.0185185 k( 20) = ( 0.1666667 0.0007619 -0.5079461), wk = 0.0092593 k( 21) = ( 0.1666667 0.1674303 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1674303 0.1693154), wk = 0.0185185 k( 23) = ( 0.1666667 0.1674303 0.3386307), wk = 0.0185185 k( 24) = ( 0.1666667 0.1674303 -0.5079461), wk = 0.0092593 k( 25) = ( 0.1666667 0.3340987 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3340987 0.1693154), wk = 0.0185185 k( 27) = ( 0.1666667 0.3340987 0.3386307), wk = 0.0185185 k( 28) = ( 0.1666667 0.3340987 -0.5079461), wk = 0.0092593 k( 29) = ( 0.1666667 -0.4992433 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.4992433 0.1693154), wk = 0.0185185 k( 31) = ( 0.1666667 -0.4992433 0.3386307), wk = 0.0185185 k( 32) = ( 0.1666667 -0.4992433 -0.5079461), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3325749 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3325749 0.1693154), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3325749 0.3386307), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3325749 -0.5079461), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1659065 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1659065 0.1693154), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1659065 0.3386307), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1659065 -0.5079461), wk = 0.0092593 k( 41) = ( 0.3333333 0.0015238 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0015238 0.1693154), wk = 0.0185185 k( 43) = ( 0.3333333 0.0015238 0.3386307), wk = 0.0185185 k( 44) = ( 0.3333333 0.0015238 -0.5079461), wk = 0.0092593 k( 45) = ( 0.3333333 0.1681922 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1681922 0.1693154), wk = 0.0185185 k( 47) = ( 0.3333333 0.1681922 0.3386307), wk = 0.0185185 k( 48) = ( 0.3333333 0.1681922 -0.5079461), wk = 0.0092593 k( 49) = ( 0.3333333 0.3348606 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3348606 0.1693154), wk = 0.0185185 k( 51) = ( 0.3333333 0.3348606 0.3386307), wk = 0.0185185 k( 52) = ( 0.3333333 0.3348606 -0.5079461), wk = 0.0092593 k( 53) = ( 0.3333333 -0.4984814 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.4984814 0.1693154), wk = 0.0185185 k( 55) = ( 0.3333333 -0.4984814 0.3386307), wk = 0.0185185 k( 56) = ( 0.3333333 -0.4984814 -0.5079461), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3318130 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3318130 0.1693154), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3318130 0.3386307), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3318130 -0.5079461), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1651446 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1651446 0.1693154), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1651446 0.3386307), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1651446 -0.5079461), wk = 0.0092593 k( 65) = ( -0.5000000 -0.0022857 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.0022857 0.1693154), wk = 0.0092593 k( 67) = ( -0.5000000 -0.0022857 0.3386307), wk = 0.0092593 k( 68) = ( -0.5000000 -0.0022857 -0.5079461), wk = 0.0046296 k( 69) = ( -0.5000000 0.1643827 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1643827 0.1693154), wk = 0.0185185 k( 71) = ( -0.5000000 0.1643827 0.3386307), wk = 0.0185185 k( 72) = ( -0.5000000 0.1643827 -0.5079461), wk = 0.0092593 k( 73) = ( -0.5000000 0.3310511 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3310511 0.1693154), wk = 0.0185185 k( 75) = ( -0.5000000 0.3310511 0.3386307), wk = 0.0185185 k( 76) = ( -0.5000000 0.3310511 -0.5079461), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5022909 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5022909 0.1693154), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5022909 0.3386307), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5022909 -0.5079461), 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 = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 17) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0185185 k( 19) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0185185 k( 23) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 24) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0185185 k( 31) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 32) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 41) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0185185 k( 43) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 k( 45) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0185185 k( 47) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 48) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 51) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 52) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 53) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0185185 k( 55) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 56) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 65) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 67) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 68) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 69) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0185185 k( 71) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 72) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 73) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0185185 k( 75) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 76) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 43051 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19641 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 114, 48) NL pseudopotentials 0.10 Mb ( 57, 110) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 895) G-vector shells 0.00 Mb ( 463) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 114, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.16 Mb ( 110, 2, 48) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 39.97984, renormalised to 40.00000 Starting wfc are 66 randomized atomic wfcs total cpu time spent up to now is 52.7 secs per-process dynamical memory: 43.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 65.6 secs total energy = -274.09307968 Ry Harris-Foulkes estimate = -274.93653180 Ry estimated scf accuracy < 1.92220424 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.81E-03, avg # of iterations = 3.1 total cpu time spent up to now is 79.2 secs total energy = -274.53009159 Ry Harris-Foulkes estimate = -274.55371926 Ry estimated scf accuracy < 0.08549141 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 4.1 total cpu time spent up to now is 94.5 secs total energy = -274.54729641 Ry Harris-Foulkes estimate = -274.55045901 Ry estimated scf accuracy < 0.02023695 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.06E-05, avg # of iterations = 3.0 total cpu time spent up to now is 106.8 secs total energy = -274.54856665 Ry Harris-Foulkes estimate = -274.54876401 Ry estimated scf accuracy < 0.00346360 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.66E-06, avg # of iterations = 4.6 total cpu time spent up to now is 122.3 secs total energy = -274.54914141 Ry Harris-Foulkes estimate = -274.54927736 Ry estimated scf accuracy < 0.00043078 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 3.5 total cpu time spent up to now is 137.0 secs total energy = -274.54925236 Ry Harris-Foulkes estimate = -274.54923684 Ry estimated scf accuracy < 0.00004957 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 2.7 total cpu time spent up to now is 148.5 secs total energy = -274.54926053 Ry Harris-Foulkes estimate = -274.54926008 Ry estimated scf accuracy < 0.00000899 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 3.3 total cpu time spent up to now is 165.0 secs total energy = -274.54926249 Ry Harris-Foulkes estimate = -274.54926539 Ry estimated scf accuracy < 0.00000608 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 3.0 total cpu time spent up to now is 177.6 secs total energy = -274.54926381 Ry Harris-Foulkes estimate = -274.54926365 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.73E-10, avg # of iterations = 3.9 total cpu time spent up to now is 196.5 secs total energy = -274.54926391 Ry Harris-Foulkes estimate = -274.54926391 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.99E-11, avg # of iterations = 3.0 total cpu time spent up to now is 210.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2477 PWs) bands (ev): -46.2767 -46.2767 -23.8918 -23.8918 -21.8491 -21.8491 -21.7736 -21.7736 -19.0246 -19.0246 -8.7619 -8.7619 -8.3154 -8.3154 -8.3030 -8.3030 -2.7403 -2.7403 -2.4812 -2.4812 -2.4765 -2.4765 6.0139 6.0139 6.2072 6.2072 6.2322 6.2322 6.7173 6.7173 6.9154 6.9154 7.1458 7.1458 7.1683 7.1683 7.3462 7.3462 7.4874 7.4874 10.4480 10.4480 10.7691 10.7691 10.9676 10.9676 14.1507 14.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1693 ( 2453 PWs) bands (ev): -46.2757 -46.2757 -23.9017 -23.8985 -21.8507 -21.8485 -21.8040 -21.7970 -19.0177 -19.0172 -8.7152 -8.7064 -8.3034 -8.3019 -8.1476 -8.1302 -2.7269 -2.7225 -2.4720 -2.4720 -2.4560 -2.4508 5.4158 5.4330 6.0184 6.0508 6.1415 6.1423 6.4968 6.5345 6.6185 6.6339 6.7096 6.7260 7.1153 7.1194 7.3053 7.3086 7.4483 7.4803 10.7874 10.8873 11.0719 11.0868 11.1166 11.1831 14.1851 14.1945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3386 ( 2460 PWs) bands (ev): -46.2745 -46.2745 -23.9188 -23.9157 -21.8698 -21.8696 -21.8355 -21.8309 -19.0035 -19.0030 -8.7131 -8.7076 -8.2905 -8.2901 -7.6579 -7.6416 -2.6969 -2.6928 -2.4526 -2.4525 -2.4086 -2.4032 4.0247 4.0433 5.8149 5.8409 5.8834 5.8959 6.2099 6.2690 6.3156 6.3182 6.5736 6.5807 6.8994 6.9112 6.9296 6.9358 7.1676 7.1729 10.9960 11.0118 12.0075 12.0414 12.2934 12.3173 14.1610 14.1771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5079 ( 2436 PWs) bands (ev): -46.2735 -46.2735 -23.9260 -23.9260 -21.8927 -21.8927 -21.8356 -21.8356 -18.9962 -18.9962 -8.7269 -8.7269 -8.2842 -8.2842 -7.3586 -7.3586 -2.6804 -2.6804 -2.4425 -2.4425 -2.3810 -2.3810 3.3676 3.3676 5.6786 5.6786 5.7234 5.7234 6.1894 6.1894 6.2817 6.2817 6.3815 6.3815 6.7583 6.7583 6.8143 6.8143 7.1421 7.1421 11.0424 11.0424 12.6184 12.6184 12.9057 12.9057 14.1357 14.1357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2470 PWs) bands (ev): -46.2760 -46.2760 -23.9005 -23.8987 -21.8692 -21.8654 -21.7781 -21.7770 -19.0183 -19.0179 -8.7182 -8.7117 -8.3058 -8.3051 -8.1650 -8.1530 -2.7256 -2.7225 -2.4710 -2.4700 -2.4553 -2.4525 5.3848 5.3881 5.9564 6.0035 6.0829 6.0920 6.4904 6.5195 6.6916 6.6993 7.0349 7.0387 7.1349 7.1441 7.1533 7.1578 7.4427 7.4522 10.5952 10.6038 11.1861 11.2065 11.3063 11.3388 14.1627 14.1698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1693 ( 2461 PWs) bands (ev): -46.2753 -46.2752 -23.9095 -23.9059 -21.8698 -21.8655 -21.8077 -21.8010 -19.0123 -19.0118 -8.6421 -8.6267 -8.2137 -8.1840 -8.1197 -8.1045 -2.7212 -2.7145 -2.4764 -2.4741 -2.4336 -2.4242 5.2303 5.2696 5.4005 5.4719 5.9343 5.9564 6.1560 6.1832 6.4052 6.4216 6.6404 6.6441 7.0984 7.1132 7.3729 7.3909 7.4510 7.4808 10.9442 11.0325 11.3020 11.3490 11.4973 11.5551 14.5660 14.5841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3386 ( 2458 PWs) bands (ev): -46.2739 -46.2739 -23.9263 -23.9226 -21.8824 -21.8797 -21.8463 -21.8402 -19.0002 -18.9999 -8.6109 -8.5941 -8.1817 -8.1582 -7.6671 -7.6513 -2.7055 -2.6950 -2.4636 -2.4548 -2.4148 -2.4022 4.0011 4.0172 5.1350 5.1500 5.5919 5.6052 5.8019 5.8276 6.0616 6.0900 6.5707 6.5813 6.9101 6.9153 7.1620 7.2019 7.4249 7.4297 11.2937 11.3510 12.0922 12.1300 12.4404 12.4697 14.6687 14.6908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5079 ( 2466 PWs) bands (ev): -46.2734 -46.2734 -23.9340 -23.9322 -21.9007 -21.9001 -21.8508 -21.8473 -18.9942 -18.9942 -8.6169 -8.6006 -8.1773 -8.1540 -7.3714 -7.3708 -2.6954 -2.6817 -2.4520 -2.4339 -2.4106 -2.4064 3.3597 3.3609 4.9335 4.9354 5.5296 5.5320 5.6762 5.6830 5.9344 5.9780 6.6455 6.6545 6.6828 6.6863 7.1317 7.1719 7.3702 7.3718 11.3399 11.3901 12.6745 12.6941 12.9944 13.0115 14.6573 14.6721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2462 PWs) bands (ev): -46.2749 -46.2749 -23.9164 -23.9146 -21.9090 -21.9054 -21.7809 -21.7800 -19.0054 -19.0051 -8.7140 -8.7097 -8.2950 -8.2947 -7.7375 -7.7267 -2.6959 -2.6929 -2.4548 -2.4545 -2.4009 -2.3975 4.0130 4.0236 5.6519 5.6751 5.7670 5.7710 6.3144 6.3661 6.4400 6.4568 6.5939 6.6126 6.8979 6.9046 7.1221 7.1258 7.4325 7.4372 10.6770 10.6804 12.1794 12.1991 12.2670 12.2909 14.1584 14.1704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1693 ( 2452 PWs) bands (ev): -46.2741 -46.2741 -23.9251 -23.9214 -21.9107 -21.9062 -21.8090 -21.8026 -19.0015 -19.0012 -8.6067 -8.5902 -8.1657 -8.1418 -7.7464 -7.7352 -2.7052 -2.6949 -2.4656 -2.4562 -2.4095 -2.3983 4.0006 4.0105 5.0250 5.0342 5.6123 5.6331 5.7900 5.8015 6.1922 6.2273 6.5972 6.6124 6.8880 6.8930 7.3851 7.4204 7.4569 7.4747 11.0466 11.1084 12.1967 12.2606 12.3551 12.4218 14.6728 14.6961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3386 ( 2457 PWs) bands (ev): -46.2728 -46.2728 -23.9411 -23.9374 -21.9206 -21.9160 -21.8504 -21.8440 -18.9938 -18.9936 -8.5118 -8.4976 -7.8045 -7.7768 -7.6654 -7.6571 -2.7146 -2.7038 -2.4715 -2.4614 -2.4298 -2.4084 3.8065 3.8098 4.2065 4.2226 4.6136 4.6201 5.5373 5.5543 5.8008 5.8177 6.6506 6.6679 6.9309 6.9339 7.0809 7.1004 7.9350 7.9365 12.0528 12.1377 12.3098 12.3544 12.9636 12.9923 14.9283 14.9559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5079 ( 2478 PWs) bands (ev): -46.2725 -46.2725 -23.9484 -23.9466 -21.9305 -21.9295 -21.8611 -21.8593 -18.9900 -18.9900 -8.4898 -8.4778 -7.7934 -7.7727 -7.3939 -7.3923 -2.7168 -2.7054 -2.4751 -2.4744 -2.4270 -2.4162 3.3246 3.3272 4.1435 4.1570 4.2011 4.2012 5.5209 5.5363 5.5843 5.5860 6.7765 6.8006 6.8209 6.8212 7.0133 7.0185 8.0565 8.0571 12.2562 12.3037 12.7512 12.7654 13.3938 13.4040 14.9353 14.9554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2448 PWs) bands (ev): -46.2741 -46.2741 -23.9236 -23.9236 -21.9276 -21.9276 -21.7807 -21.7807 -18.9988 -18.9988 -8.7269 -8.7269 -8.2896 -8.2896 -7.4776 -7.4776 -2.6807 -2.6807 -2.4466 -2.4466 -2.3699 -2.3699 3.3691 3.3691 5.5016 5.5016 5.6132 5.6132 6.2933 6.2933 6.3696 6.3696 6.4098 6.4098 6.8001 6.8001 7.1146 7.1146 7.4226 7.4226 10.7084 10.7084 12.7027 12.7027 12.8101 12.8101 14.1524 14.1524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1693 ( 2468 PWs) bands (ev): -46.2738 -46.2738 -23.9328 -23.9296 -21.9309 -21.9277 -21.8086 -21.8022 -18.9962 -18.9961 -8.6110 -8.5948 -8.1616 -8.1382 -7.4919 -7.4878 -2.6960 -2.6820 -2.4573 -2.4391 -2.4007 -2.3963 3.3643 3.3665 4.8360 4.8499 5.4603 5.4698 5.7065 5.7289 6.1171 6.1539 6.6045 6.6225 6.7695 6.7812 7.3616 7.3877 7.4421 7.4703 11.0757 11.1353 12.7144 12.7903 12.8240 12.9047 14.6703 14.6880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3386 ( 2454 PWs) bands (ev): -46.2723 -46.2723 -23.9484 -23.9452 -21.9408 -21.9366 -21.8499 -21.8436 -18.9906 -18.9905 -8.4877 -8.4770 -7.7210 -7.6933 -7.5134 -7.4989 -2.7176 -2.7056 -2.4768 -2.4712 -2.4243 -2.4174 3.3352 3.3402 3.9852 3.9989 4.3785 4.4001 5.3757 5.3833 5.7305 5.7489 6.7608 6.7829 6.8263 6.8395 7.0828 7.0963 8.0786 8.0794 12.1430 12.2000 12.7954 12.8169 13.3200 13.3485 14.9409 14.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5079 ( 2468 PWs) bands (ev): -46.2718 -46.2718 -23.9549 -23.9549 -21.9485 -21.9485 -21.8614 -21.8614 -18.9878 -18.9878 -8.4492 -8.4492 -7.5538 -7.5538 -7.3908 -7.3908 -2.7251 -2.7251 -2.4969 -2.4969 -2.4163 -2.4163 3.2144 3.2144 3.6023 3.6023 3.9315 3.9315 5.3466 5.3466 5.5329 5.5329 6.8650 6.8650 6.8992 6.8992 6.9398 6.9398 8.2797 8.2797 12.7519 12.7519 12.8339 12.8339 13.6962 13.6962 14.9461 14.9461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0008-0.0000 ( 2470 PWs) bands (ev): -46.2760 -46.2760 -23.9005 -23.8987 -21.8692 -21.8654 -21.7781 -21.7770 -19.0183 -19.0179 -8.7182 -8.7117 -8.3058 -8.3051 -8.1650 -8.1530 -2.7256 -2.7225 -2.4710 -2.4700 -2.4553 -2.4525 5.3848 5.3881 5.9564 6.0035 6.0829 6.0920 6.4904 6.5195 6.6916 6.6993 7.0349 7.0387 7.1349 7.1441 7.1533 7.1578 7.4427 7.4522 10.5952 10.6038 11.1861 11.2064 11.3063 11.3388 14.1627 14.1697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0008 0.1693 ( 2461 PWs) bands (ev): -46.2753 -46.2752 -23.9095 -23.9059 -21.8698 -21.8655 -21.8077 -21.8010 -19.0123 -19.0118 -8.6421 -8.6266 -8.2137 -8.1840 -8.1197 -8.1045 -2.7212 -2.7145 -2.4764 -2.4741 -2.4336 -2.4242 5.2303 5.2696 5.4005 5.4719 5.9343 5.9564 6.1560 6.1832 6.4052 6.4216 6.6404 6.6441 7.0984 7.1132 7.3729 7.3909 7.4510 7.4808 10.9442 11.0325 11.3020 11.3490 11.4973 11.5551 14.5660 14.5841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0008 0.3386 ( 2458 PWs) bands (ev): -46.2739 -46.2739 -23.9263 -23.9226 -21.8824 -21.8797 -21.8463 -21.8402 -19.0002 -18.9999 -8.6109 -8.5941 -8.1817 -8.1582 -7.6671 -7.6513 -2.7055 -2.6950 -2.4636 -2.4548 -2.4148 -2.4022 4.0011 4.0172 5.1350 5.1500 5.5919 5.6052 5.8019 5.8276 6.0616 6.0900 6.5707 6.5814 6.9101 6.9153 7.1620 7.2019 7.4249 7.4297 11.2937 11.3510 12.0922 12.1300 12.4404 12.4697 14.6687 14.6908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0008-0.5079 ( 2466 PWs) bands (ev): -46.2734 -46.2734 -23.9340 -23.9322 -21.9007 -21.9001 -21.8508 -21.8473 -18.9942 -18.9942 -8.6169 -8.6006 -8.1773 -8.1540 -7.3714 -7.3708 -2.6954 -2.6817 -2.4520 -2.4339 -2.4106 -2.4064 3.3597 3.3609 4.9335 4.9353 5.5296 5.5319 5.6762 5.6830 5.9344 5.9780 6.6455 6.6545 6.6828 6.6863 7.1317 7.1719 7.3702 7.3718 11.3398 11.3901 12.6745 12.6941 12.9944 13.0115 14.6573 14.6721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1674-0.0000 ( 2456 PWs) bands (ev): -46.2753 -46.2753 -23.9090 -23.9053 -21.8872 -21.8792 -21.7848 -21.7824 -19.0128 -19.0122 -8.6415 -8.6377 -8.2146 -8.1912 -8.1500 -8.1114 -2.7179 -2.7133 -2.4728 -2.4707 -2.4302 -2.4267 5.0024 5.0330 5.4156 5.5060 5.9452 5.9464 6.3260 6.3670 6.4920 6.4937 7.0769 7.0947 7.1013 7.1050 7.1288 7.1328 7.2769 7.2894 10.9841 11.0063 11.3486 11.3790 11.4893 11.5552 14.6147 14.6255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1674 0.1693 ( 2455 PWs) bands (ev): -46.2747 -46.2746 -23.9176 -23.9127 -21.8867 -21.8785 -21.8147 -21.8077 -19.0075 -19.0070 -8.5150 -8.4996 -8.1504 -8.1138 -8.0957 -8.0895 -2.7270 -2.7176 -2.4932 -2.4929 -2.4059 -2.3950 4.9881 5.0309 5.2257 5.2648 5.3714 5.4316 5.9855 6.0167 6.1635 6.2166 6.5512 6.5999 7.2607 7.2788 7.3308 7.3383 7.4353 7.4429 11.2053 11.3125 11.5524 11.5811 11.6207 11.6801 15.5794 15.6091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1674 0.3386 ( 2461 PWs) bands (ev): -46.2734 -46.2734 -23.9340 -23.9292 -21.8911 -21.8864 -21.8605 -21.8533 -18.9971 -18.9967 -8.4491 -8.4230 -8.1267 -8.0864 -7.6695 -7.6544 -2.7319 -2.7130 -2.5009 -2.4914 -2.4044 -2.3879 3.9923 4.0085 4.9095 4.9347 5.1553 5.1890 5.5124 5.5330 5.6133 5.6724 6.4340 6.4850 7.2213 7.2359 7.3139 7.3161 7.4930 7.4992 11.4534 11.5422 12.2586 12.3023 12.5146 12.5568 15.5717 15.5979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1674-0.5079 ( 2466 PWs) bands (ev): -46.2729 -46.2729 -23.9419 -23.9382 -21.9049 -21.9044 -21.8692 -21.8628 -18.9918 -18.9918 -8.4511 -8.4241 -8.1175 -8.0775 -7.3775 -7.3764 -2.7303 -2.7030 -2.4876 -2.4695 -2.4230 -2.4133 3.3561 3.3584 4.7777 4.7801 5.1511 5.1712 5.2387 5.2454 5.5113 5.5963 6.4301 6.4815 7.2113 7.2314 7.2373 7.2424 7.4628 7.4687 11.5016 11.5841 12.7829 12.8222 13.0394 13.0748 15.5452 15.5700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3341-0.0000 ( 2451 PWs) bands (ev): -46.2742 -46.2742 -23.9246 -23.9208 -21.9234 -21.9153 -21.7908 -21.7886 -19.0021 -19.0016 -8.6066 -8.6036 -8.1751 -8.1728 -7.7486 -7.7379 -2.6976 -2.6952 -2.4571 -2.4560 -2.4015 -2.3995 3.9305 3.9343 4.9898 5.0055 5.6796 5.6865 5.8982 5.9014 6.2042 6.2122 6.7931 6.8008 7.0711 7.0728 7.0987 7.0997 7.3253 7.3293 11.1970 11.2031 12.2153 12.2295 12.3341 12.3888 14.7732 14.7876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3341 0.1693 ( 2457 PWs) bands (ev): -46.2736 -46.2736 -23.9329 -23.9279 -21.9233 -21.9150 -21.8200 -21.8132 -18.9983 -18.9979 -8.4365 -8.4238 -8.1038 -8.0837 -7.7492 -7.7381 -2.7265 -2.7150 -2.4966 -2.4902 -2.3976 -2.3864 3.9317 3.9359 4.9361 4.9554 5.0603 5.0665 5.6318 5.6518 5.8435 5.9111 6.4025 6.4482 7.2269 7.2375 7.3209 7.3311 7.4784 7.4815 11.4670 11.5198 12.2875 12.3528 12.3925 12.4676 15.6027 15.6328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3341 0.3386 ( 2455 PWs) bands (ev): -46.2723 -46.2723 -23.9486 -23.9437 -21.9267 -21.9197 -21.8672 -21.8603 -18.9908 -18.9906 -8.2893 -8.2794 -7.7930 -7.7675 -7.6529 -7.6455 -2.7637 -2.7453 -2.5348 -2.5307 -2.4326 -2.4117 3.8065 3.8116 4.1547 4.1680 4.5947 4.6075 5.0994 5.1198 5.4027 5.4165 6.1499 6.1738 7.2706 7.2753 7.3803 7.3844 7.9327 7.9347 12.2170 12.3125 12.4831 12.5310 12.9873 13.0180 16.0295 16.0620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3341-0.5079 ( 2460 PWs) bands (ev): -46.2717 -46.2717 -23.9562 -23.9524 -21.9332 -21.9299 -21.8815 -21.8788 -18.9869 -18.9869 -8.2639 -8.2576 -7.7734 -7.7540 -7.3847 -7.3832 -2.7773 -2.7512 -2.5405 -2.5355 -2.4678 -2.4459 3.3258 3.3295 4.0816 4.0947 4.2816 4.2819 5.1102 5.1235 5.1491 5.1513 6.1481 6.1622 7.2826 7.2867 7.3697 7.3714 8.0599 8.0612 12.3547 12.4252 12.9178 12.9405 13.4081 13.4257 16.0312 16.0617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4992 0.0000 ( 2449 PWs) bands (ev): -46.2736 -46.2736 -23.9316 -23.9296 -21.9405 -21.9363 -21.7916 -21.7905 -18.9968 -18.9967 -8.6132 -8.6068 -8.1714 -8.1713 -7.4922 -7.4902 -2.6861 -2.6847 -2.4443 -2.4437 -2.3956 -2.3947 3.3660 3.3681 4.8010 4.8094 5.5468 5.5533 5.7042 5.7270 6.0967 6.1043 6.6979 6.7110 7.0535 7.0585 7.0900 7.0907 7.3143 7.3144 11.2439 11.2440 12.7202 12.7206 12.8657 12.8994 14.8014 14.8166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4992 0.1693 ( 2457 PWs) bands (ev): -46.2731 -46.2731 -23.9400 -23.9363 -21.9410 -21.9362 -21.8206 -21.8141 -18.9938 -18.9936 -8.4393 -8.4221 -8.0955 -8.0760 -7.4978 -7.4927 -2.7230 -2.7087 -2.4800 -2.4665 -2.4166 -2.4114 3.3664 3.3690 4.7407 4.7524 4.9481 4.9582 5.5234 5.5627 5.6981 5.7856 6.3811 6.4253 7.1971 7.2026 7.2884 7.2974 7.4805 7.4845 11.5153 11.5624 12.7806 12.8388 12.8928 12.9577 15.5741 15.6008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4992 0.3386 ( 2446 PWs) bands (ev): -46.2716 -46.2716 -23.9555 -23.9517 -21.9458 -21.9408 -21.8670 -21.8602 -18.9876 -18.9875 -8.2684 -8.2538 -7.7027 -7.6756 -7.5034 -7.4871 -2.7724 -2.7564 -2.5368 -2.5273 -2.4672 -2.4522 3.3460 3.3502 4.0043 4.0194 4.4132 4.4323 4.9672 4.9748 5.3415 5.3602 6.0488 6.0735 7.2855 7.2892 7.3765 7.3813 8.0832 8.0842 12.3886 12.4388 12.9096 12.9420 13.3450 13.3726 15.9974 16.0227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4992-0.5079 ( 2456 PWs) bands (ev): -46.2711 -46.2711 -23.9626 -23.9606 -21.9514 -21.9492 -21.8816 -21.8807 -18.9845 -18.9845 -8.2310 -8.2206 -7.5383 -7.5311 -7.3741 -7.3730 -2.7910 -2.7765 -2.5550 -2.5521 -2.5019 -2.4837 3.2179 3.2183 3.5964 3.5975 4.0761 4.0769 4.9775 4.9840 5.1431 5.1436 6.0211 6.0330 7.3197 7.3205 7.3966 7.3968 8.2878 8.2881 12.8855 12.9205 12.9777 12.9842 13.7194 13.7231 15.9848 16.0058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3326 0.0000 ( 2448 PWs) bands (ev): -46.2741 -46.2741 -23.9227 -23.9226 -21.9192 -21.9189 -21.7900 -21.7899 -19.0022 -19.0021 -8.6087 -8.6022 -8.1757 -8.1741 -7.7463 -7.7368 -2.6980 -2.6959 -2.4556 -2.4546 -2.4076 -2.4060 4.0550 4.0662 5.0164 5.0328 5.6358 5.6729 5.7255 5.7259 6.1609 6.1662 6.7803 6.7947 7.0837 7.0910 7.1056 7.1088 7.3612 7.3623 11.2289 11.2324 12.2129 12.2214 12.4228 12.4295 14.7884 14.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3326 0.1693 ( 2458 PWs) bands (ev): -46.2736 -46.2736 -23.9319 -23.9287 -21.9199 -21.9177 -21.8201 -21.8136 -18.9984 -18.9983 -8.4402 -8.4232 -8.1038 -8.0841 -7.7471 -7.7372 -2.7259 -2.7159 -2.4951 -2.4893 -2.4004 -2.3929 4.0437 4.0541 4.9216 4.9327 5.1013 5.1150 5.5925 5.6210 5.7063 5.7882 6.3595 6.4049 7.2083 7.2208 7.3088 7.3215 7.5256 7.5287 11.4863 11.5371 12.3137 12.3678 12.4603 12.5171 15.5831 15.6021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3326 0.3386 ( 2455 PWs) bands (ev): -46.2723 -46.2723 -23.9477 -23.9445 -21.9245 -21.9211 -21.8676 -21.8607 -18.9908 -18.9907 -8.2983 -8.2798 -7.7909 -7.7637 -7.6526 -7.6447 -2.7583 -2.7490 -2.5334 -2.5279 -2.4298 -2.4219 3.8201 3.8228 4.2212 4.2349 4.6612 4.6726 5.1161 5.1298 5.3520 5.3681 5.9872 6.0147 7.2319 7.2363 7.4022 7.4062 7.9393 7.9407 12.3041 12.3871 12.5062 12.5635 12.9990 13.0262 15.9594 15.9747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3326-0.5079 ( 2460 PWs) bands (ev): -46.2717 -46.2717 -23.9543 -23.9542 -21.9311 -21.9311 -21.8806 -21.8805 -18.9869 -18.9869 -8.2752 -8.2580 -7.7716 -7.7514 -7.3825 -7.3811 -2.7646 -2.7624 -2.5340 -2.5332 -2.4631 -2.4614 3.3215 3.3231 4.1737 4.1851 4.3196 4.3204 5.1095 5.1129 5.1561 5.1689 5.9635 5.9867 7.2580 7.2614 7.3721 7.3729 8.0623 8.0629 12.5118 12.5122 12.9168 12.9216 13.4371 13.4419 15.9588 15.9654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1659-0.0000 ( 2460 PWs) bands (ev): -46.2753 -46.2753 -23.9071 -23.9071 -21.8827 -21.8827 -21.7839 -21.7839 -19.0129 -19.0129 -8.6406 -8.6406 -8.2090 -8.2090 -8.1233 -8.1233 -2.7163 -2.7163 -2.4708 -2.4708 -2.4331 -2.4331 5.3494 5.3494 5.4723 5.4723 5.9065 5.9065 5.9913 5.9913 6.4386 6.4386 7.0160 7.0160 7.1208 7.1208 7.1246 7.1246 7.3573 7.3573 11.1207 11.1207 11.2658 11.2658 11.6401 11.6401 14.6449 14.6449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1659 0.1693 ( 2454 PWs) bands (ev): -46.2746 -46.2746 -23.9167 -23.9135 -21.8829 -21.8812 -21.8149 -21.8083 -19.0077 -19.0074 -8.5145 -8.5070 -8.1372 -8.1218 -8.0927 -8.0911 -2.7254 -2.7197 -2.4925 -2.4922 -2.4070 -2.4009 5.1533 5.1987 5.2991 5.3721 5.4505 5.4613 5.9346 5.9739 5.9912 5.9943 6.4183 6.4682 7.1619 7.1622 7.3567 7.3665 7.4857 7.4882 11.2996 11.3955 11.5654 11.5665 11.6980 11.7503 15.5059 15.5134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1659 0.3386 ( 2457 PWs) bands (ev): -46.2734 -46.2734 -23.9331 -23.9300 -21.8890 -21.8867 -21.8614 -21.8541 -18.9971 -18.9968 -8.4463 -8.4408 -8.1016 -8.1005 -7.6683 -7.6533 -2.7251 -2.7200 -2.4954 -2.4948 -2.4017 -2.3952 3.9754 3.9879 5.0619 5.0845 5.3027 5.3033 5.5533 5.5740 5.6240 5.6320 6.1359 6.1527 7.1165 7.1172 7.3170 7.3206 7.5082 7.5101 11.6829 11.7148 12.2613 12.2743 12.5375 12.5529 15.4697 15.4803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1659-0.5079 ( 2458 PWs) bands (ev): -46.2727 -46.2727 -23.9400 -23.9400 -21.9042 -21.9042 -21.8664 -21.8664 -18.9917 -18.9917 -8.4461 -8.4461 -8.0920 -8.0920 -7.3749 -7.3749 -2.7175 -2.7175 -2.4761 -2.4761 -2.4209 -2.4209 3.3525 3.3525 4.8792 4.8792 5.1414 5.1414 5.4687 5.4687 5.5461 5.5461 6.1517 6.1517 7.0948 7.0948 7.2470 7.2470 7.4647 7.4647 11.7526 11.7526 12.7822 12.7822 13.0872 13.0872 15.4350 15.4350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0015-0.0000 ( 2462 PWs) bands (ev): -46.2749 -46.2749 -23.9164 -23.9146 -21.9090 -21.9054 -21.7809 -21.7800 -19.0054 -19.0051 -8.7140 -8.7097 -8.2950 -8.2947 -7.7375 -7.7268 -2.6959 -2.6929 -2.4548 -2.4545 -2.4009 -2.3975 4.0130 4.0236 5.6519 5.6751 5.7670 5.7710 6.3144 6.3661 6.4400 6.4568 6.5939 6.6126 6.8979 6.9046 7.1221 7.1258 7.4326 7.4373 10.6770 10.6804 12.1793 12.1991 12.2670 12.2909 14.1584 14.1704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0015 0.1693 ( 2452 PWs) bands (ev): -46.2741 -46.2741 -23.9251 -23.9214 -21.9107 -21.9062 -21.8090 -21.8026 -19.0015 -19.0012 -8.6067 -8.5902 -8.1657 -8.1418 -7.7464 -7.7352 -2.7052 -2.6949 -2.4656 -2.4562 -2.4095 -2.3983 4.0006 4.0104 5.0250 5.0342 5.6123 5.6331 5.7900 5.8015 6.1922 6.2273 6.5973 6.6124 6.8880 6.8930 7.3851 7.4204 7.4569 7.4747 11.0466 11.1084 12.1967 12.2606 12.3551 12.4218 14.6728 14.6961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0015 0.3386 ( 2457 PWs) bands (ev): -46.2728 -46.2728 -23.9411 -23.9374 -21.9206 -21.9160 -21.8504 -21.8440 -18.9938 -18.9936 -8.5118 -8.4976 -7.8045 -7.7769 -7.6654 -7.6571 -2.7146 -2.7038 -2.4715 -2.4614 -2.4298 -2.4084 3.8065 3.8098 4.2065 4.2226 4.6136 4.6201 5.5373 5.5543 5.8008 5.8177 6.6506 6.6679 6.9309 6.9340 7.0809 7.1004 7.9350 7.9365 12.0528 12.1377 12.3098 12.3544 12.9636 12.9923 14.9283 14.9559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0015-0.5079 ( 2478 PWs) bands (ev): -46.2725 -46.2725 -23.9484 -23.9466 -21.9305 -21.9295 -21.8611 -21.8593 -18.9900 -18.9900 -8.4898 -8.4778 -7.7934 -7.7727 -7.3939 -7.3923 -2.7168 -2.7054 -2.4751 -2.4744 -2.4270 -2.4162 3.3246 3.3272 4.1435 4.1570 4.2011 4.2012 5.5209 5.5363 5.5844 5.5860 6.7765 6.8006 6.8210 6.8213 7.0134 7.0185 8.0564 8.0571 12.2562 12.3037 12.7512 12.7654 13.3938 13.4040 14.9353 14.9554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1682-0.0000 ( 2451 PWs) bands (ev): -46.2742 -46.2742 -23.9246 -23.9208 -21.9234 -21.9153 -21.7908 -21.7886 -19.0021 -19.0016 -8.6065 -8.6036 -8.1751 -8.1727 -7.7486 -7.7379 -2.6976 -2.6952 -2.4571 -2.4560 -2.4015 -2.3995 3.9305 3.9342 4.9898 5.0055 5.6796 5.6865 5.8982 5.9014 6.2042 6.2122 6.7931 6.8008 7.0712 7.0728 7.0987 7.0997 7.3253 7.3294 11.1970 11.2031 12.2153 12.2295 12.3341 12.3888 14.7732 14.7876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1682 0.1693 ( 2457 PWs) bands (ev): -46.2736 -46.2736 -23.9329 -23.9279 -21.9233 -21.9150 -21.8200 -21.8132 -18.9983 -18.9979 -8.4365 -8.4237 -8.1038 -8.0837 -7.7492 -7.7381 -2.7265 -2.7150 -2.4966 -2.4902 -2.3976 -2.3864 3.9317 3.9359 4.9361 4.9554 5.0603 5.0665 5.6318 5.6518 5.8435 5.9111 6.4025 6.4482 7.2269 7.2375 7.3209 7.3311 7.4784 7.4815 11.4670 11.5198 12.2875 12.3528 12.3925 12.4676 15.6027 15.6328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1682 0.3386 ( 2455 PWs) bands (ev): -46.2723 -46.2723 -23.9486 -23.9437 -21.9267 -21.9197 -21.8672 -21.8603 -18.9908 -18.9906 -8.2892 -8.2794 -7.7930 -7.7675 -7.6529 -7.6455 -2.7637 -2.7453 -2.5348 -2.5307 -2.4326 -2.4117 3.8065 3.8116 4.1547 4.1680 4.5947 4.6075 5.0994 5.1198 5.4027 5.4165 6.1499 6.1738 7.2706 7.2753 7.3803 7.3844 7.9326 7.9347 12.2170 12.3125 12.4831 12.5310 12.9873 13.0180 16.0295 16.0620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1682-0.5079 ( 2460 PWs) bands (ev): -46.2717 -46.2717 -23.9562 -23.9524 -21.9332 -21.9299 -21.8815 -21.8788 -18.9869 -18.9869 -8.2639 -8.2576 -7.7734 -7.7540 -7.3847 -7.3832 -2.7773 -2.7512 -2.5405 -2.5355 -2.4678 -2.4459 3.3258 3.3295 4.0815 4.0947 4.2816 4.2818 5.1102 5.1235 5.1491 5.1513 6.1481 6.1622 7.2826 7.2867 7.3698 7.3715 8.0599 8.0611 12.3547 12.4252 12.9178 12.9405 13.4081 13.4257 16.0312 16.0617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3349-0.0000 ( 2460 PWs) bands (ev): -46.2732 -46.2732 -23.9395 -23.9356 -21.9529 -21.9443 -21.8031 -21.8005 -18.9957 -18.9953 -8.5123 -8.5077 -7.8170 -7.8152 -7.7293 -7.7212 -2.6997 -2.6992 -2.4563 -2.4560 -2.4110 -2.4109 3.6728 3.6788 4.1941 4.2133 4.8305 4.8317 5.5144 5.5266 5.8179 5.8313 6.8704 6.8783 6.9832 6.9852 7.0676 7.0687 7.7766 7.7784 12.1029 12.1301 12.3367 12.3676 12.8942 12.9385 15.1857 15.1903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3349 0.1693 ( 2456 PWs) bands (ev): -46.2725 -46.2725 -23.9475 -23.9424 -21.9516 -21.9428 -21.8333 -21.8264 -18.9920 -18.9917 -8.2757 -8.2624 -7.8020 -7.7982 -7.7144 -7.7066 -2.7556 -2.7401 -2.5312 -2.5193 -2.4249 -2.4124 3.7076 3.7109 4.1851 4.1996 4.7838 4.7967 5.0883 5.1053 5.3465 5.3564 6.2131 6.2207 7.3639 7.3736 7.4360 7.4443 7.7825 7.7845 12.2589 12.3394 12.4504 12.5182 12.9257 12.9729 16.2518 16.2755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3349 0.3386 ( 2454 PWs) bands (ev): -46.2712 -46.2712 -23.9628 -23.9578 -21.9498 -21.9412 -21.8868 -21.8792 -18.9846 -18.9845 -7.8842 -7.8659 -7.7080 -7.6997 -7.6148 -7.6094 -2.8383 -2.8179 -2.6124 -2.6089 -2.5109 -2.4878 3.7515 3.7669 3.8540 3.8707 4.3579 4.3703 4.7645 4.7688 4.9954 5.0206 5.1245 5.1448 7.7321 7.7365 7.8506 7.8569 7.9656 7.9711 12.7744 12.8785 12.9910 13.0240 13.1342 13.1689 17.1859 17.2036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3349-0.5079 ( 2436 PWs) bands (ev): -46.2703 -46.2703 -23.9701 -23.9663 -21.9502 -21.9432 -21.9069 -21.9060 -18.9809 -18.9809 -7.8350 -7.8233 -7.6778 -7.6776 -7.3612 -7.3607 -2.8729 -2.8451 -2.6384 -2.6346 -2.5753 -2.5504 3.3123 3.3172 3.8132 3.8255 4.3908 4.3912 4.4642 4.4681 4.7329 4.7353 5.1366 5.1368 7.7471 7.7496 7.9956 8.0020 8.1058 8.1122 12.9532 13.0093 13.2906 13.3292 13.5200 13.5524 17.0746 17.0930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4985 0.0000 ( 2457 PWs) bands (ev): -46.2727 -46.2727 -23.9461 -23.9441 -21.9670 -21.9626 -21.8061 -21.8048 -18.9925 -18.9924 -8.4906 -8.4870 -7.7937 -7.7876 -7.5152 -7.5104 -2.7011 -2.6987 -2.4612 -2.4580 -2.4159 -2.4151 3.3482 3.3523 3.9928 3.9980 4.4041 4.4211 5.4293 5.4381 5.6626 5.6722 6.8767 6.8884 6.9887 6.9985 7.0612 7.0618 7.9202 7.9203 12.2446 12.2478 12.7478 12.7520 13.2933 13.3147 15.2873 15.2903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4985 0.1693 ( 2450 PWs) bands (ev): -46.2719 -46.2719 -23.9543 -23.9505 -21.9658 -21.9612 -21.8367 -21.8302 -18.9889 -18.9888 -8.2520 -8.2359 -7.7711 -7.7643 -7.5045 -7.4970 -2.7656 -2.7473 -2.5294 -2.5184 -2.4629 -2.4482 3.3577 3.3608 4.0252 4.0318 4.4356 4.4522 4.9770 4.9863 5.2405 5.2492 6.1952 6.2073 7.3889 7.3981 7.4359 7.4443 7.9286 7.9291 12.3862 12.4279 12.8633 12.8890 13.3229 13.3483 16.3362 16.3594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4985 0.3386 ( 2441 PWs) bands (ev): -46.2705 -46.2705 -23.9694 -23.9656 -21.9643 -21.9596 -21.8901 -21.8830 -18.9816 -18.9815 -7.8248 -7.7945 -7.6358 -7.6200 -7.4776 -7.4604 -2.8668 -2.8473 -2.6337 -2.6232 -2.5758 -2.5552 3.3557 3.3585 3.8315 3.8415 4.2886 4.2950 4.6366 4.6500 4.7414 4.7490 5.0264 5.0291 7.8790 7.8821 7.9052 7.9074 8.0985 8.1005 12.9506 13.0005 13.3261 13.3643 13.4276 13.4772 17.2079 17.2284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4985-0.5079 ( 2440 PWs) bands (ev): -46.2698 -46.2698 -23.9763 -23.9743 -21.9647 -21.9609 -21.9109 -21.9102 -18.9779 -18.9779 -7.7629 -7.7403 -7.4955 -7.4754 -7.3382 -7.3360 -2.9084 -2.8930 -2.6688 -2.6631 -2.6489 -2.6270 3.2245 3.2252 3.5082 3.5098 4.3148 4.3186 4.3567 4.3570 4.6887 4.6894 4.8121 4.8234 7.9207 7.9209 8.0535 8.0544 8.3045 8.3057 13.3369 13.3569 13.4225 13.4272 13.7901 13.7975 16.9535 16.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3318 0.0000 ( 2456 PWs) bands (ev): -46.2732 -46.2732 -23.9375 -23.9375 -21.9483 -21.9483 -21.8020 -21.8020 -18.9958 -18.9958 -8.5101 -8.5101 -7.8242 -7.8242 -7.7167 -7.7167 -2.7003 -2.7003 -2.4567 -2.4567 -2.4160 -2.4160 3.9475 3.9475 4.1820 4.1820 4.5347 4.5347 5.5760 5.5760 5.7594 5.7594 6.8238 6.8238 7.0404 7.0404 7.0711 7.0711 7.8070 7.8070 12.2074 12.2074 12.2825 12.2825 12.9376 12.9376 15.2241 15.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3318 0.1693 ( 2448 PWs) bands (ev): -46.2724 -46.2724 -23.9465 -23.9433 -21.9474 -21.9463 -21.8333 -21.8268 -18.9921 -18.9921 -8.2755 -8.2635 -7.8109 -7.8066 -7.7018 -7.7017 -2.7553 -2.7422 -2.5263 -2.5255 -2.4273 -2.4144 3.9525 3.9536 4.1762 4.1769 4.5341 4.5459 5.0928 5.1060 5.3311 5.3319 6.2122 6.2133 7.3431 7.3438 7.4484 7.4497 7.8219 7.8228 12.2753 12.3383 12.4903 12.4951 12.9702 12.9890 16.2970 16.3182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3318 0.3386 ( 2456 PWs) bands (ev): -46.2712 -46.2712 -23.9619 -23.9587 -21.9461 -21.9442 -21.8869 -21.8797 -18.9847 -18.9846 -7.8917 -7.8804 -7.6969 -7.6945 -7.6109 -7.6107 -2.8341 -2.8216 -2.6105 -2.6093 -2.5062 -2.4946 3.8020 3.8053 3.9693 3.9694 4.3826 4.3833 4.8156 4.8163 4.8262 4.8449 5.0421 5.0549 7.7202 7.7218 7.8386 7.8406 8.0005 8.0018 12.7923 12.8751 13.0214 13.0555 13.1629 13.1833 17.3070 17.3237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3318-0.5079 ( 2434 PWs) bands (ev): -46.2702 -46.2702 -23.9681 -23.9681 -21.9462 -21.9462 -21.9069 -21.9069 -18.9809 -18.9809 -7.8436 -7.8436 -7.6676 -7.6676 -7.3585 -7.3585 -2.8585 -2.8585 -2.6325 -2.6325 -2.5663 -2.5663 3.3046 3.3046 3.9778 3.9778 4.4549 4.4549 4.5067 4.5067 4.6228 4.6228 4.9577 4.9577 7.7423 7.7423 7.9904 7.9904 8.1206 8.1206 13.0356 13.0356 13.2753 13.2753 13.5907 13.5907 17.1092 17.1092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1651-0.0000 ( 2448 PWs) bands (ev): -46.2741 -46.2741 -23.9227 -23.9226 -21.9192 -21.9189 -21.7900 -21.7899 -19.0022 -19.0021 -8.6087 -8.6022 -8.1757 -8.1741 -7.7463 -7.7368 -2.6980 -2.6959 -2.4556 -2.4546 -2.4076 -2.4060 4.0550 4.0661 5.0164 5.0328 5.6358 5.6729 5.7254 5.7259 6.1609 6.1662 6.7803 6.7947 7.0837 7.0910 7.1056 7.1088 7.3612 7.3624 11.2289 11.2324 12.2129 12.2214 12.4228 12.4295 14.7884 14.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1651 0.1693 ( 2458 PWs) bands (ev): -46.2736 -46.2736 -23.9319 -23.9287 -21.9199 -21.9177 -21.8201 -21.8136 -18.9984 -18.9983 -8.4402 -8.4232 -8.1038 -8.0841 -7.7471 -7.7373 -2.7259 -2.7159 -2.4951 -2.4893 -2.4004 -2.3929 4.0437 4.0541 4.9216 4.9327 5.1013 5.1150 5.5925 5.6211 5.7064 5.7882 6.3595 6.4049 7.2083 7.2208 7.3089 7.3215 7.5256 7.5287 11.4863 11.5371 12.3137 12.3678 12.4602 12.5171 15.5831 15.6021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1651 0.3386 ( 2455 PWs) bands (ev): -46.2723 -46.2723 -23.9477 -23.9445 -21.9245 -21.9211 -21.8676 -21.8606 -18.9908 -18.9907 -8.2983 -8.2797 -7.7910 -7.7638 -7.6526 -7.6447 -2.7583 -2.7490 -2.5334 -2.5279 -2.4298 -2.4219 3.8201 3.8228 4.2212 4.2349 4.6612 4.6725 5.1161 5.1298 5.3520 5.3681 5.9872 6.0147 7.2319 7.2363 7.4022 7.4062 7.9393 7.9407 12.3041 12.3871 12.5062 12.5635 12.9989 13.0262 15.9594 15.9747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1651-0.5079 ( 2460 PWs) bands (ev): -46.2717 -46.2717 -23.9543 -23.9542 -21.9311 -21.9311 -21.8806 -21.8805 -18.9869 -18.9869 -8.2751 -8.2579 -7.7717 -7.7514 -7.3825 -7.3811 -2.7646 -2.7624 -2.5340 -2.5332 -2.4631 -2.4614 3.3215 3.3231 4.1737 4.1851 4.3196 4.3204 5.1095 5.1129 5.1561 5.1689 5.9635 5.9868 7.2580 7.2615 7.3721 7.3729 8.0623 8.0629 12.5118 12.5122 12.9168 12.9216 13.4371 13.4419 15.9588 15.9654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0023 0.0000 ( 2448 PWs) bands (ev): -46.2741 -46.2741 -23.9236 -23.9236 -21.9276 -21.9276 -21.7807 -21.7807 -18.9988 -18.9988 -8.7269 -8.7269 -8.2896 -8.2896 -7.4776 -7.4776 -2.6807 -2.6807 -2.4466 -2.4466 -2.3699 -2.3699 3.3690 3.3690 5.5016 5.5016 5.6131 5.6131 6.2933 6.2933 6.3696 6.3696 6.4098 6.4098 6.8001 6.8001 7.1146 7.1146 7.4226 7.4226 10.7084 10.7084 12.7027 12.7027 12.8101 12.8101 14.1524 14.1524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0023 0.1693 ( 2468 PWs) bands (ev): -46.2738 -46.2738 -23.9328 -23.9296 -21.9309 -21.9277 -21.8086 -21.8022 -18.9962 -18.9961 -8.6109 -8.5948 -8.1616 -8.1382 -7.4920 -7.4879 -2.6960 -2.6820 -2.4573 -2.4391 -2.4007 -2.3963 3.3642 3.3665 4.8360 4.8499 5.4603 5.4698 5.7065 5.7289 6.1171 6.1539 6.6045 6.6225 6.7695 6.7812 7.3616 7.3877 7.4421 7.4703 11.0757 11.1353 12.7144 12.7903 12.8240 12.9046 14.6703 14.6880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0023 0.3386 ( 2454 PWs) bands (ev): -46.2723 -46.2723 -23.9484 -23.9452 -21.9408 -21.9366 -21.8499 -21.8436 -18.9906 -18.9905 -8.4877 -8.4769 -7.7210 -7.6933 -7.5134 -7.4989 -2.7176 -2.7056 -2.4768 -2.4712 -2.4243 -2.4174 3.3352 3.3402 3.9852 3.9989 4.3785 4.4001 5.3757 5.3833 5.7305 5.7489 6.7609 6.7829 6.8263 6.8395 7.0828 7.0964 8.0785 8.0794 12.1430 12.2000 12.7954 12.8169 13.3200 13.3485 14.9409 14.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0023-0.5079 ( 2468 PWs) bands (ev): -46.2718 -46.2718 -23.9549 -23.9549 -21.9485 -21.9485 -21.8614 -21.8614 -18.9878 -18.9878 -8.4492 -8.4492 -7.5539 -7.5539 -7.3908 -7.3908 -2.7251 -2.7251 -2.4968 -2.4968 -2.4163 -2.4163 3.2144 3.2144 3.6023 3.6023 3.9315 3.9315 5.3465 5.3465 5.5329 5.5329 6.8651 6.8651 6.8993 6.8993 6.9399 6.9399 8.2797 8.2797 12.7519 12.7519 12.8339 12.8339 13.6962 13.6962 14.9462 14.9462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1644 0.0000 ( 2449 PWs) bands (ev): -46.2736 -46.2736 -23.9316 -23.9296 -21.9405 -21.9363 -21.7916 -21.7905 -18.9968 -18.9967 -8.6132 -8.6068 -8.1713 -8.1713 -7.4922 -7.4902 -2.6861 -2.6847 -2.4443 -2.4437 -2.3956 -2.3947 3.3660 3.3681 4.8010 4.8094 5.5468 5.5533 5.7042 5.7270 6.0968 6.1044 6.6979 6.7110 7.0536 7.0586 7.0900 7.0907 7.3143 7.3144 11.2439 11.2440 12.7202 12.7206 12.8657 12.8994 14.8014 14.8166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1644 0.1693 ( 2457 PWs) bands (ev): -46.2731 -46.2731 -23.9400 -23.9363 -21.9410 -21.9362 -21.8206 -21.8141 -18.9938 -18.9936 -8.4393 -8.4220 -8.0954 -8.0760 -7.4978 -7.4927 -2.7230 -2.7087 -2.4800 -2.4665 -2.4166 -2.4114 3.3664 3.3690 4.7407 4.7524 4.9481 4.9582 5.5234 5.5627 5.6981 5.7856 6.3811 6.4253 7.1971 7.2026 7.2884 7.2974 7.4805 7.4845 11.5153 11.5624 12.7806 12.8388 12.8927 12.9577 15.5741 15.6008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1644 0.3386 ( 2446 PWs) bands (ev): -46.2716 -46.2716 -23.9555 -23.9517 -21.9458 -21.9408 -21.8670 -21.8602 -18.9876 -18.9875 -8.2684 -8.2538 -7.7027 -7.6756 -7.5034 -7.4871 -2.7724 -2.7564 -2.5368 -2.5273 -2.4672 -2.4522 3.3460 3.3502 4.0043 4.0194 4.4132 4.4323 4.9672 4.9748 5.3415 5.3602 6.0488 6.0736 7.2855 7.2892 7.3765 7.3813 8.0831 8.0841 12.3886 12.4388 12.9096 12.9420 13.3450 13.3726 15.9974 16.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1644-0.5079 ( 2456 PWs) bands (ev): -46.2711 -46.2711 -23.9626 -23.9606 -21.9514 -21.9492 -21.8816 -21.8807 -18.9845 -18.9845 -8.2310 -8.2205 -7.5383 -7.5312 -7.3741 -7.3730 -2.7910 -2.7765 -2.5550 -2.5521 -2.5019 -2.4837 3.2179 3.2183 3.5963 3.5975 4.0761 4.0769 4.9775 4.9840 5.1431 5.1436 6.0211 6.0331 7.3197 7.3205 7.3966 7.3969 8.2878 8.2881 12.8855 12.9205 12.9777 12.9842 13.7194 13.7231 15.9848 16.0058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3311 0.0000 ( 2457 PWs) bands (ev): -46.2727 -46.2727 -23.9461 -23.9441 -21.9670 -21.9626 -21.8061 -21.8048 -18.9925 -18.9924 -8.4906 -8.4870 -7.7936 -7.7875 -7.5153 -7.5104 -2.7011 -2.6987 -2.4612 -2.4580 -2.4159 -2.4151 3.3481 3.3523 3.9928 3.9980 4.4041 4.4211 5.4293 5.4381 5.6626 5.6722 6.8767 6.8884 6.9887 6.9985 7.0612 7.0618 7.9202 7.9203 12.2446 12.2478 12.7478 12.7520 13.2933 13.3147 15.2873 15.2903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3311 0.1693 ( 2450 PWs) bands (ev): -46.2719 -46.2719 -23.9543 -23.9505 -21.9658 -21.9612 -21.8367 -21.8302 -18.9889 -18.9888 -8.2520 -8.2359 -7.7711 -7.7643 -7.5045 -7.4970 -2.7656 -2.7473 -2.5294 -2.5184 -2.4629 -2.4482 3.3576 3.3608 4.0252 4.0319 4.4356 4.4522 4.9770 4.9863 5.2405 5.2492 6.1952 6.2073 7.3889 7.3981 7.4359 7.4443 7.9286 7.9292 12.3862 12.4279 12.8633 12.8890 13.3229 13.3483 16.3362 16.3594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3311 0.3386 ( 2441 PWs) bands (ev): -46.2705 -46.2705 -23.9694 -23.9656 -21.9643 -21.9596 -21.8901 -21.8830 -18.9816 -18.9815 -7.8248 -7.7945 -7.6358 -7.6200 -7.4776 -7.4605 -2.8668 -2.8473 -2.6337 -2.6232 -2.5758 -2.5552 3.3557 3.3585 3.8315 3.8415 4.2886 4.2950 4.6366 4.6500 4.7414 4.7490 5.0264 5.0291 7.8790 7.8821 7.9052 7.9074 8.0985 8.1005 12.9506 13.0005 13.3261 13.3643 13.4275 13.4772 17.2079 17.2284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3311-0.5079 ( 2440 PWs) bands (ev): -46.2698 -46.2698 -23.9763 -23.9743 -21.9647 -21.9609 -21.9109 -21.9102 -18.9779 -18.9779 -7.7629 -7.7403 -7.4955 -7.4754 -7.3382 -7.3360 -2.9084 -2.8930 -2.6688 -2.6631 -2.6489 -2.6270 3.2245 3.2252 3.5082 3.5098 4.3148 4.3186 4.3567 4.3570 4.6887 4.6894 4.8121 4.8234 7.9207 7.9209 8.0536 8.0545 8.3045 8.3057 13.3369 13.3569 13.4225 13.4272 13.7901 13.7975 16.9535 16.9746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5023 0.0000 ( 2448 PWs) bands (ev): -46.2720 -46.2720 -23.9525 -23.9525 -21.9798 -21.9798 -21.8101 -21.8101 -18.9903 -18.9903 -8.4559 -8.4559 -7.5934 -7.5934 -7.4794 -7.4794 -2.7097 -2.7097 -2.4784 -2.4784 -2.4098 -2.4098 3.2601 3.2601 3.5989 3.5989 3.9611 3.9611 5.3691 5.3691 5.4901 5.4901 6.9439 6.9439 7.0110 7.0110 7.0561 7.0561 8.1231 8.1231 12.7044 12.7044 12.8018 12.8018 13.6199 13.6199 15.3793 15.3793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5023 0.1693 ( 2442 PWs) bands (ev): -46.2713 -46.2713 -23.9614 -23.9581 -21.9789 -21.9779 -21.8416 -21.8352 -18.9864 -18.9864 -8.2157 -8.1973 -7.5787 -7.5662 -7.4607 -7.4600 -2.7831 -2.7609 -2.5397 -2.5376 -2.5004 -2.4799 3.2655 3.2661 3.5965 3.5989 4.1043 4.1051 4.9321 4.9428 5.1057 5.1061 6.1706 6.1893 7.4329 7.4348 7.4789 7.4803 8.1318 8.1322 12.7879 12.8433 12.9490 12.9549 13.6437 13.6542 16.4026 16.4242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5023 0.3386 ( 2448 PWs) bands (ev): -46.2700 -46.2700 -23.9763 -23.9730 -21.9769 -21.9754 -21.8959 -21.8890 -18.9786 -18.9786 -7.7110 -7.6585 -7.5321 -7.4831 -7.4224 -7.4185 -2.9085 -2.8850 -2.6666 -2.6565 -2.6443 -2.6307 3.2779 3.2785 3.4882 3.4920 4.2270 4.2292 4.4262 4.4299 4.6313 4.6320 4.9038 4.9208 8.0624 8.0643 8.0873 8.0912 8.1507 8.1555 13.2281 13.2788 13.5095 13.5098 13.6983 13.7217 17.0924 17.1209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5023-0.5079 ( 2448 PWs) bands (ev): -46.2694 -46.2694 -23.9823 -23.9823 -21.9758 -21.9758 -21.9178 -21.9178 -18.9746 -18.9746 -7.5515 -7.5515 -7.4050 -7.4050 -7.3125 -7.3125 -2.9590 -2.9590 -2.7226 -2.7226 -2.7062 -2.7062 3.2142 3.2142 3.2851 3.2851 3.9692 3.9692 4.4547 4.4547 4.5536 4.5536 4.5651 4.5651 8.1572 8.1572 8.2995 8.2995 8.3251 8.3251 13.5905 13.5905 13.7146 13.7146 13.9098 13.9098 16.9855 16.9857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3940 ev ! total energy = -274.54926392 Ry Harris-Foulkes estimate = -274.54926391 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.71820091 Ry hartree contribution = 58.84878257 Ry xc contribution = -52.35983137 Ry ewald contribution = -205.32001421 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KNbO3.save init_run : 9.56s CPU 23.06s WALL ( 1 calls) electrons : 154.78s CPU 157.95s WALL ( 1 calls) Called by init_run: wfcinit : 4.44s CPU 5.40s WALL ( 1 calls) potinit : 0.34s CPU 1.45s WALL ( 1 calls) Called by electrons: c_bands : 136.72s CPU 137.93s WALL ( 11 calls) sum_band : 16.05s CPU 16.33s WALL ( 11 calls) v_of_rho : 0.30s CPU 0.99s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.29s CPU 0.58s WALL ( 12 calls) newd : 1.65s CPU 1.91s WALL ( 12 calls) mix_rho : 0.14s CPU 1.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.36s WALL ( 1840 calls) cegterg : 132.36s CPU 133.34s WALL ( 880 calls) Called by sum_band: sum_band:bec : 1.86s CPU 2.19s WALL ( 880 calls) addusdens : 0.53s CPU 0.54s WALL ( 11 calls) Called by *egterg: h_psi : 62.49s CPU 64.78s WALL ( 3875 calls) s_psi : 6.92s CPU 7.08s WALL ( 3875 calls) g_psi : 0.08s CPU 0.12s WALL ( 2915 calls) cdiaghg : 41.53s CPU 41.05s WALL ( 3795 calls) cegterg:over : 10.52s CPU 9.62s WALL ( 2915 calls) cegterg:upda : 0.76s CPU 1.67s WALL ( 2915 calls) cegterg:last : 0.41s CPU 0.75s WALL ( 880 calls) Called by h_psi: h_psi:vloc : 48.24s CPU 49.79s WALL ( 3875 calls) h_psi:vnl : 14.18s CPU 14.84s WALL ( 3875 calls) add_vuspsi : 4.11s CPU 5.29s WALL ( 3875 calls) General routines calbec : 13.57s CPU 12.69s WALL ( 4755 calls) fft : 0.43s CPU 1.41s WALL ( 356 calls) ffts : 0.04s CPU 0.07s WALL ( 92 calls) fftw : 54.88s CPU 56.58s WALL ( 537204 calls) interpolate : 0.09s CPU 0.12s WALL ( 92 calls) Parallel routines fft_scatter : 38.23s CPU 39.59s WALL ( 537652 calls) PWSCF : 2m59.17s CPU 3m44.71s WALL This run was terminated on: 20:47:22 10Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=