Program PWSCF v.5.1.1 starts on 9Oct2015 at 18: 4:22 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 5 890 404 67 Max 31 19 7 899 419 72 Sum 1485 885 277 43027 19633 3287 bravais-lattice index = 14 lattice parameter (alat) = 7.6286 a.u. unit-cell volume = 436.7014 (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)= 7.628600 celldm(2)= 1.000000 celldm(3)= 0.983680 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.004204 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.004204 0.999991 0.000000 ) a(3) = ( 0.000000 0.000000 0.983680 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.004204 -0.000000 ) b(2) = ( 0.000000 1.000009 -0.000000 ) b(3) = ( 0.000000 0.000000 1.016591 ) 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 0.1694318), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3388636), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5082953), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666681 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666681 0.1694318), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666681 0.3388636), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666681 -0.5082953), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333363 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333363 0.1694318), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333363 0.3388636), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333363 -0.5082953), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000044 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000044 0.1694318), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000044 0.3388636), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000044 -0.5082953), wk = 0.0046296 k( 17) = ( 0.1666667 0.0007007 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0007007 0.1694318), wk = 0.0185185 k( 19) = ( 0.1666667 0.0007007 0.3388636), wk = 0.0185185 k( 20) = ( 0.1666667 0.0007007 -0.5082953), wk = 0.0092593 k( 21) = ( 0.1666667 0.1673688 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1673688 0.1694318), wk = 0.0185185 k( 23) = ( 0.1666667 0.1673688 0.3388636), wk = 0.0185185 k( 24) = ( 0.1666667 0.1673688 -0.5082953), wk = 0.0092593 k( 25) = ( 0.1666667 0.3340369 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3340369 0.1694318), wk = 0.0185185 k( 27) = ( 0.1666667 0.3340369 0.3388636), wk = 0.0185185 k( 28) = ( 0.1666667 0.3340369 -0.5082953), wk = 0.0092593 k( 29) = ( 0.1666667 -0.4993038 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.4993038 0.1694318), wk = 0.0185185 k( 31) = ( 0.1666667 -0.4993038 0.3388636), wk = 0.0185185 k( 32) = ( 0.1666667 -0.4993038 -0.5082953), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3326356 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3326356 0.1694318), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3326356 0.3388636), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3326356 -0.5082953), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1659675 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1659675 0.1694318), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1659675 0.3388636), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1659675 -0.5082953), wk = 0.0092593 k( 41) = ( 0.3333333 0.0014013 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0014013 0.1694318), wk = 0.0185185 k( 43) = ( 0.3333333 0.0014013 0.3388636), wk = 0.0185185 k( 44) = ( 0.3333333 0.0014013 -0.5082953), wk = 0.0092593 k( 45) = ( 0.3333333 0.1680694 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1680694 0.1694318), wk = 0.0185185 k( 47) = ( 0.3333333 0.1680694 0.3388636), wk = 0.0185185 k( 48) = ( 0.3333333 0.1680694 -0.5082953), wk = 0.0092593 k( 49) = ( 0.3333333 0.3347376 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3347376 0.1694318), wk = 0.0185185 k( 51) = ( 0.3333333 0.3347376 0.3388636), wk = 0.0185185 k( 52) = ( 0.3333333 0.3347376 -0.5082953), wk = 0.0092593 k( 53) = ( 0.3333333 -0.4986031 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.4986031 0.1694318), wk = 0.0185185 k( 55) = ( 0.3333333 -0.4986031 0.3388636), wk = 0.0185185 k( 56) = ( 0.3333333 -0.4986031 -0.5082953), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3319350 -0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3319350 0.1694318), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3319350 0.3388636), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3319350 -0.5082953), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1652668 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1652668 0.1694318), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1652668 0.3388636), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1652668 -0.5082953), wk = 0.0092593 k( 65) = ( -0.5000000 -0.0021020 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.0021020 0.1694318), wk = 0.0092593 k( 67) = ( -0.5000000 -0.0021020 0.3388636), wk = 0.0092593 k( 68) = ( -0.5000000 -0.0021020 -0.5082953), wk = 0.0046296 k( 69) = ( -0.5000000 0.1645662 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1645662 0.1694318), wk = 0.0185185 k( 71) = ( -0.5000000 0.1645662 0.3388636), wk = 0.0185185 k( 72) = ( -0.5000000 0.1645662 -0.5082953), wk = 0.0092593 k( 73) = ( -0.5000000 0.3312343 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3312343 0.1694318), wk = 0.0185185 k( 75) = ( -0.5000000 0.3312343 0.3388636), wk = 0.0185185 k( 76) = ( -0.5000000 0.3312343 -0.5082953), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5021064 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5021064 0.1694318), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5021064 0.3388636), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5021064 -0.5082953), 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: 43027 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19633 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 120, 48) NL pseudopotentials 0.10 Mb ( 60, 110) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 899) G-vector shells 0.00 Mb ( 465) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 120, 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 60.6 secs per-process dynamical memory: 43.6 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 75.6 secs total energy = -274.09333562 Ry Harris-Foulkes estimate = -274.93471791 Ry estimated scf accuracy < 1.91847042 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.80E-03, avg # of iterations = 3.2 total cpu time spent up to now is 90.9 secs total energy = -274.52822149 Ry Harris-Foulkes estimate = -274.55071521 Ry estimated scf accuracy < 0.08257594 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 4.2 total cpu time spent up to now is 106.8 secs total energy = -274.54525945 Ry Harris-Foulkes estimate = -274.54839790 Ry estimated scf accuracy < 0.02018686 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.05E-05, avg # of iterations = 2.7 total cpu time spent up to now is 118.3 secs total energy = -274.54635177 Ry Harris-Foulkes estimate = -274.54657589 Ry estimated scf accuracy < 0.00359259 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.98E-06, avg # of iterations = 4.5 total cpu time spent up to now is 136.9 secs total energy = -274.54693787 Ry Harris-Foulkes estimate = -274.54708530 Ry estimated scf accuracy < 0.00043693 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 3.5 total cpu time spent up to now is 152.7 secs total energy = -274.54705300 Ry Harris-Foulkes estimate = -274.54703917 Ry estimated scf accuracy < 0.00005361 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 2.8 total cpu time spent up to now is 168.6 secs total energy = -274.54706045 Ry Harris-Foulkes estimate = -274.54706202 Ry estimated scf accuracy < 0.00001196 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-08, avg # of iterations = 3.1 total cpu time spent up to now is 187.5 secs total energy = -274.54706244 Ry Harris-Foulkes estimate = -274.54706717 Ry estimated scf accuracy < 0.00001009 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 3.0 total cpu time spent up to now is 203.6 secs total energy = -274.54706453 Ry Harris-Foulkes estimate = -274.54706437 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.63E-10, avg # of iterations = 4.0 total cpu time spent up to now is 224.5 secs total energy = -274.54706468 Ry Harris-Foulkes estimate = -274.54706468 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.95E-11, avg # of iterations = 2.3 total cpu time spent up to now is 235.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2477 PWs) bands (ev): -46.2451 -46.2451 -23.8664 -23.8664 -21.8238 -21.8238 -21.7516 -21.7516 -19.0245 -19.0245 -8.7423 -8.7423 -8.3336 -8.3336 -8.2900 -8.2900 -2.7397 -2.7397 -2.4811 -2.4811 -2.4751 -2.4751 6.0471 6.0471 6.2357 6.2357 6.2769 6.2769 6.7532 6.7532 6.9345 6.9345 7.1680 7.1680 7.3635 7.3635 7.4096 7.4096 7.4901 7.4901 10.4528 10.4528 10.5213 10.5213 10.9436 10.9436 14.1341 14.1345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1694 ( 2453 PWs) bands (ev): -46.2441 -46.2441 -23.8759 -23.8740 -21.8252 -21.8239 -21.7812 -21.7772 -19.0176 -19.0170 -8.6886 -8.6788 -8.2866 -8.2849 -8.1643 -8.1493 -2.7255 -2.7231 -2.4719 -2.4718 -2.4538 -2.4508 5.5066 5.5453 6.0471 6.0493 6.1471 6.1498 6.5268 6.5571 6.5982 6.6142 6.7451 6.7608 7.1541 7.1566 7.3530 7.3579 7.4112 7.4288 10.8291 10.9164 11.0314 11.0503 11.1316 11.1679 14.1935 14.2015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3389 ( 2452 PWs) bands (ev): -46.2427 -46.2427 -23.8936 -23.8918 -21.8490 -21.8485 -21.8106 -21.8084 -19.0033 -19.0028 -8.6882 -8.6827 -8.2735 -8.2731 -7.6427 -7.6299 -2.6960 -2.6938 -2.4529 -2.4529 -2.4066 -2.4035 4.0127 4.0309 5.7538 5.7691 5.8152 5.8267 6.2235 6.2781 6.3312 6.3337 6.5971 6.6045 6.9025 6.9080 7.0328 7.0364 7.1956 7.2017 11.0029 11.0104 12.1334 12.1633 12.3196 12.3423 14.1792 14.1932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5083 ( 2436 PWs) bands (ev): -46.2418 -46.2418 -23.9018 -23.9018 -21.8734 -21.8734 -21.8110 -21.8110 -18.9960 -18.9960 -8.7035 -8.7035 -8.2672 -8.2672 -7.3248 -7.3248 -2.6808 -2.6808 -2.4433 -2.4433 -2.3803 -2.3803 3.2913 3.2913 5.5868 5.5868 5.6367 5.6367 6.2040 6.2040 6.2920 6.2920 6.4165 6.4165 6.7999 6.7999 6.9338 6.9338 7.1620 7.1620 11.0376 11.0376 12.7673 12.7673 12.9385 12.9385 14.1624 14.1624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2460 PWs) bands (ev): -46.2443 -46.2443 -23.8750 -23.8733 -21.8438 -21.8404 -21.7560 -21.7550 -19.0182 -19.0178 -8.7043 -8.6979 -8.3196 -8.3168 -8.1523 -8.1371 -2.7245 -2.7222 -2.4696 -2.4690 -2.4542 -2.4531 5.4264 5.4333 5.9962 6.0419 6.1510 6.1649 6.4867 6.5155 6.6953 6.7031 7.0578 7.0621 7.1701 7.1750 7.3091 7.3151 7.4709 7.4803 10.4890 10.5048 11.0793 11.1004 11.2926 11.3304 14.1536 14.1613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1694 ( 2458 PWs) bands (ev): -46.2436 -46.2436 -23.8838 -23.8813 -21.8444 -21.8409 -21.7850 -21.7811 -19.0122 -19.0116 -8.6173 -8.6007 -8.2066 -8.1769 -8.1258 -8.1089 -2.7194 -2.7154 -2.4768 -2.4724 -2.4300 -2.4266 5.3341 5.3544 5.4622 5.5125 5.9647 5.9901 6.1127 6.1387 6.3846 6.3907 6.6610 6.6662 7.1242 7.1383 7.3987 7.4251 7.4607 7.4780 10.9634 11.0366 11.3113 11.3490 11.4978 11.5437 14.5682 14.5816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3389 ( 2456 PWs) bands (ev): -46.2422 -46.2422 -23.9012 -23.8987 -21.8599 -21.8585 -21.8224 -21.8186 -19.0001 -18.9997 -8.5865 -8.5694 -8.1631 -8.1397 -7.6522 -7.6394 -2.7021 -2.6981 -2.4601 -2.4579 -2.4113 -2.4048 3.9959 4.0125 5.1035 5.1123 5.6082 5.6234 5.7441 5.7587 6.0419 6.0754 6.5989 6.6115 6.9451 6.9505 7.1808 7.2199 7.4666 7.4712 11.3188 11.3708 12.1962 12.2326 12.4799 12.5108 14.6959 14.7138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.5083 ( 2460 PWs) bands (ev): -46.2416 -46.2416 -23.9097 -23.9081 -21.8811 -21.8804 -21.8266 -21.8232 -18.9940 -18.9940 -8.5940 -8.5773 -8.1590 -8.1357 -7.3376 -7.3368 -2.6914 -2.6858 -2.4471 -2.4394 -2.4090 -2.4072 3.2825 3.2835 4.8915 4.8926 5.5578 5.5610 5.5860 5.5890 5.9450 5.9846 6.6876 6.7003 6.7182 6.7189 7.1540 7.1939 7.4172 7.4194 11.3545 11.4032 12.8054 12.8306 13.0411 13.0644 14.6976 14.7108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -46.2433 -46.2433 -23.8909 -23.8892 -21.8840 -21.8808 -21.7586 -21.7579 -19.0054 -19.0050 -8.7056 -8.7016 -8.3074 -8.3066 -7.7160 -7.7046 -2.6946 -2.6925 -2.4532 -2.4531 -2.3999 -2.3987 4.0439 4.0551 5.6824 5.7052 5.8829 5.8870 6.2966 6.3504 6.4072 6.4238 6.6056 6.6244 6.9306 6.9358 7.2604 7.2634 7.4626 7.4672 10.5453 10.5508 12.1442 12.1576 12.2653 12.2969 14.1490 14.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1694 ( 2450 PWs) bands (ev): -46.2424 -46.2424 -23.8994 -23.8968 -21.8857 -21.8821 -21.7862 -21.7823 -19.0015 -19.0011 -8.5860 -8.5684 -8.1777 -8.1553 -7.7253 -7.7134 -2.7036 -2.6950 -2.4650 -2.4546 -2.4062 -2.4013 4.0320 4.0425 5.1173 5.1258 5.6445 5.6657 5.7526 5.7746 6.1625 6.1728 6.6220 6.6374 6.9172 6.9219 7.3947 7.4364 7.4773 7.4825 11.0562 11.1049 12.2242 12.2836 12.3703 12.4287 14.6739 14.6920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3389 ( 2453 PWs) bands (ev): -46.2411 -46.2411 -23.9160 -23.9135 -21.8970 -21.8940 -21.8275 -21.8237 -18.9938 -18.9935 -8.4893 -8.4751 -7.7812 -7.7558 -7.6500 -7.6435 -2.7124 -2.7052 -2.4696 -2.4629 -2.4241 -2.4124 3.8190 3.8229 4.2346 4.2500 4.5400 4.5441 5.5473 5.5635 5.7254 5.7388 6.6775 6.6970 6.9679 6.9728 7.1021 7.1157 7.9616 7.9634 12.1478 12.2200 12.3455 12.3804 13.0326 13.0549 14.9750 14.9971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.5083 ( 2476 PWs) bands (ev): -46.2408 -46.2408 -23.9242 -23.9225 -21.9092 -21.9085 -21.8387 -21.8367 -18.9898 -18.9898 -8.4685 -8.4565 -7.7706 -7.7502 -7.3600 -7.3582 -2.7130 -2.7084 -2.4743 -2.4740 -2.4235 -2.4190 3.2431 3.2452 4.1587 4.1616 4.1737 4.1843 5.4947 5.4991 5.5392 5.5511 6.7932 6.8180 6.8866 6.8872 7.0314 7.0356 8.0814 8.0821 12.2859 12.3314 12.8562 12.8697 13.4797 13.4903 15.0104 15.0289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2444 PWs) bands (ev): -46.2425 -46.2425 -23.8982 -23.8982 -21.9029 -21.9029 -21.7584 -21.7584 -18.9988 -18.9988 -8.7197 -8.7197 -8.3019 -8.3019 -7.4529 -7.4529 -2.6797 -2.6797 -2.4451 -2.4451 -2.3701 -2.3701 3.3943 3.3943 5.5286 5.5286 5.7345 5.7345 6.2665 6.2665 6.3547 6.3547 6.4040 6.4040 6.8340 6.8340 7.2465 7.2465 7.4530 7.4530 10.5741 10.5741 12.6766 12.6766 12.8229 12.8229 14.1422 14.1422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1694 ( 2466 PWs) bands (ev): -46.2421 -46.2421 -23.9071 -23.9051 -21.9059 -21.9039 -21.7858 -21.7819 -18.9962 -18.9960 -8.5916 -8.5743 -8.1740 -8.1517 -7.4664 -7.4643 -2.6940 -2.6823 -2.4543 -2.4395 -2.4007 -2.3966 3.3885 3.3903 4.9181 4.9278 5.4900 5.4995 5.6847 5.7170 6.0906 6.0973 6.6323 6.6475 6.7976 6.8094 7.3809 7.4170 7.4486 7.4606 11.0854 11.1317 12.7487 12.8206 12.8460 12.9207 14.6732 14.6818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3389 ( 2452 PWs) bands (ev): -46.2406 -46.2406 -23.9233 -23.9214 -21.9170 -21.9144 -21.8273 -21.8235 -18.9906 -18.9904 -8.4657 -8.4550 -7.7028 -7.6822 -7.4856 -7.4780 -2.7163 -2.7060 -2.4762 -2.4711 -2.4229 -2.4169 3.3447 3.3489 4.0480 4.0641 4.2674 4.2871 5.3947 5.4027 5.6511 5.6640 6.7881 6.8096 6.8562 6.8699 7.1103 7.1171 8.1036 8.1046 12.2428 12.2854 12.8255 12.8415 13.3997 13.4197 14.9960 15.0090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5083 ( 2468 PWs) bands (ev): -46.2402 -46.2402 -23.9308 -23.9308 -21.9269 -21.9269 -21.8395 -21.8395 -18.9878 -18.9878 -8.4285 -8.4285 -7.5287 -7.5287 -7.3571 -7.3571 -2.7248 -2.7248 -2.4968 -2.4968 -2.4148 -2.4148 3.1418 3.1418 3.6111 3.6111 3.8972 3.8972 5.3608 5.3608 5.4528 5.4528 6.8862 6.8862 6.9490 6.9490 6.9661 6.9661 8.3018 8.3018 12.8181 12.8181 12.8976 12.8976 13.7947 13.7947 15.0320 15.0320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0007-0.0000 ( 2460 PWs) bands (ev): -46.2443 -46.2443 -23.8750 -23.8733 -21.8438 -21.8404 -21.7560 -21.7550 -19.0182 -19.0178 -8.7043 -8.6979 -8.3196 -8.3168 -8.1523 -8.1371 -2.7245 -2.7222 -2.4696 -2.4690 -2.4542 -2.4531 5.4264 5.4333 5.9962 6.0419 6.1510 6.1649 6.4867 6.5155 6.6953 6.7031 7.0578 7.0621 7.1701 7.1750 7.3091 7.3151 7.4709 7.4803 10.4890 10.5048 11.0793 11.1004 11.2926 11.3304 14.1536 14.1613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0007 0.1694 ( 2458 PWs) bands (ev): -46.2436 -46.2436 -23.8838 -23.8813 -21.8444 -21.8409 -21.7850 -21.7811 -19.0122 -19.0116 -8.6173 -8.6007 -8.2066 -8.1769 -8.1258 -8.1089 -2.7194 -2.7154 -2.4768 -2.4724 -2.4300 -2.4266 5.3341 5.3544 5.4622 5.5125 5.9647 5.9901 6.1127 6.1387 6.3846 6.3907 6.6610 6.6662 7.1242 7.1383 7.3987 7.4251 7.4607 7.4780 10.9634 11.0366 11.3113 11.3490 11.4978 11.5437 14.5682 14.5816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0007 0.3389 ( 2456 PWs) bands (ev): -46.2422 -46.2422 -23.9012 -23.8987 -21.8599 -21.8585 -21.8224 -21.8186 -19.0001 -18.9997 -8.5865 -8.5694 -8.1631 -8.1397 -7.6522 -7.6394 -2.7021 -2.6981 -2.4601 -2.4579 -2.4113 -2.4048 3.9959 4.0125 5.1035 5.1123 5.6082 5.6234 5.7441 5.7587 6.0419 6.0754 6.5989 6.6115 6.9451 6.9505 7.1808 7.2199 7.4666 7.4712 11.3188 11.3708 12.1962 12.2326 12.4799 12.5108 14.6959 14.7138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0007-0.5083 ( 2460 PWs) bands (ev): -46.2416 -46.2416 -23.9097 -23.9081 -21.8811 -21.8804 -21.8266 -21.8232 -18.9940 -18.9940 -8.5940 -8.5773 -8.1590 -8.1357 -7.3376 -7.3368 -2.6914 -2.6858 -2.4471 -2.4394 -2.4090 -2.4072 3.2825 3.2835 4.8915 4.8926 5.5578 5.5610 5.5860 5.5890 5.9450 5.9846 6.6876 6.7003 6.7182 6.7189 7.1540 7.1939 7.4172 7.4194 11.3545 11.4032 12.8054 12.8306 13.0411 13.0644 14.6976 14.7108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2450 PWs) bands (ev): -46.2436 -46.2436 -23.8835 -23.8800 -21.8617 -21.8543 -21.7627 -21.7606 -19.0128 -19.0121 -8.6384 -8.6336 -8.2201 -8.1989 -8.1301 -8.0928 -2.7183 -2.7110 -2.4719 -2.4693 -2.4293 -2.4256 5.0607 5.0907 5.4323 5.5246 6.0395 6.0461 6.3099 6.3553 6.5219 6.5265 7.0752 7.0810 7.1488 7.1504 7.2068 7.2108 7.3050 7.3175 10.9227 10.9763 11.2056 11.2638 11.4971 11.5642 14.6366 14.6483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1694 ( 2449 PWs) bands (ev): -46.2430 -46.2430 -23.8920 -23.8880 -21.8611 -21.8537 -21.7923 -21.7879 -19.0075 -19.0069 -8.4941 -8.4759 -8.1406 -8.1167 -8.0964 -8.0838 -2.7252 -2.7181 -2.4964 -2.4879 -2.4003 -2.3987 5.0425 5.0862 5.2974 5.3936 5.4339 5.4556 6.0252 6.0388 6.0658 6.0822 6.5242 6.5771 7.2819 7.3006 7.3597 7.3694 7.4651 7.4715 11.2197 11.3213 11.5625 11.5746 11.6389 11.6872 15.5982 15.6222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3389 ( 2459 PWs) bands (ev): -46.2418 -46.2418 -23.9090 -23.9051 -21.8673 -21.8644 -21.8376 -21.8330 -18.9970 -18.9966 -8.4248 -8.3970 -8.1079 -8.0668 -7.6551 -7.6420 -2.7252 -2.7196 -2.4964 -2.4949 -2.3988 -2.3930 3.9881 4.0047 4.9121 4.9321 5.1823 5.2112 5.4206 5.4362 5.6092 5.6748 6.4295 6.4836 7.2438 7.2586 7.3332 7.3376 7.5372 7.5447 11.4969 11.5806 12.3491 12.4084 12.5495 12.6087 15.5946 15.6177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1674-0.5083 ( 2458 PWs) bands (ev): -46.2411 -46.2411 -23.9176 -23.9142 -21.8852 -21.8841 -21.8456 -21.8390 -18.9916 -18.9916 -8.4284 -8.4001 -8.0987 -8.0579 -7.3434 -7.3419 -2.7222 -2.7122 -2.4805 -2.4735 -2.4211 -2.4177 3.2776 3.2796 4.7479 4.7488 5.1690 5.1742 5.1931 5.2134 5.5168 5.6020 6.4267 6.4806 7.2323 7.2520 7.2596 7.2665 7.5133 7.5204 11.5372 11.6168 12.9102 12.9708 13.0819 13.1396 15.5754 15.5963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340-0.0000 ( 2443 PWs) bands (ev): -46.2425 -46.2425 -23.8991 -23.8955 -21.8981 -21.8907 -21.7687 -21.7667 -19.0021 -19.0015 -8.6100 -8.6093 -8.1724 -8.1721 -7.7271 -7.7163 -2.7007 -2.6901 -2.4576 -2.4535 -2.4020 -2.3961 3.9650 3.9699 5.0145 5.0307 5.8004 5.8042 5.8974 5.9043 6.2235 6.2272 6.7866 6.7911 7.0996 7.1010 7.1420 7.1427 7.3468 7.3509 11.1080 11.1195 12.1642 12.1804 12.3540 12.4102 14.7926 14.8078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 0.1694 ( 2454 PWs) bands (ev): -46.2419 -46.2419 -23.9073 -23.9033 -21.8980 -21.8906 -21.7976 -21.7932 -18.9983 -18.9978 -8.4225 -8.4079 -8.1092 -8.0889 -7.7281 -7.7169 -2.7262 -2.7137 -2.4998 -2.4853 -2.3930 -2.3890 3.9657 3.9710 4.9540 4.9721 5.1807 5.1859 5.6707 5.6833 5.7739 5.8189 6.3523 6.3990 7.2449 7.2569 7.3414 7.3529 7.5084 7.5112 11.4746 11.5182 12.3174 12.3742 12.4177 12.4846 15.6341 15.6600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 0.3389 ( 2453 PWs) bands (ev): -46.2406 -46.2406 -23.9237 -23.9197 -21.9024 -21.8967 -21.8452 -21.8410 -18.9907 -18.9905 -8.2664 -8.2553 -7.7698 -7.7447 -7.6386 -7.6310 -2.7585 -2.7503 -2.5354 -2.5294 -2.4254 -2.4182 3.8166 3.8231 4.1816 4.1956 4.5489 4.5566 5.1039 5.1207 5.3370 5.3453 6.1479 6.1719 7.2921 7.2971 7.4132 7.4172 7.9599 7.9624 12.2979 12.3858 12.5357 12.5774 13.0592 13.0870 16.0840 16.1125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340-0.5083 ( 2458 PWs) bands (ev): -46.2400 -46.2400 -23.9319 -23.9284 -21.9109 -21.9085 -21.8601 -21.8568 -18.9869 -18.9869 -8.2425 -8.2352 -7.7504 -7.7305 -7.3500 -7.3481 -2.7689 -2.7604 -2.5379 -2.5363 -2.4615 -2.4543 3.2436 3.2466 4.1038 4.1170 4.2512 4.2515 5.0843 5.0864 5.1345 5.1467 6.1475 6.1635 7.3048 7.3090 7.4077 7.4097 8.0858 8.0874 12.3986 12.4661 13.0277 13.0526 13.4987 13.5197 16.1074 16.1337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4993 0.0000 ( 2447 PWs) bands (ev): -46.2420 -46.2420 -23.9062 -23.9043 -21.9155 -21.9117 -21.7694 -21.7685 -18.9968 -18.9966 -8.6168 -8.6128 -8.1718 -8.1691 -7.4681 -7.4657 -2.6889 -2.6798 -2.4447 -2.4411 -2.3970 -2.3913 3.3900 3.3920 4.8277 4.8351 5.6682 5.6744 5.7126 5.7327 6.1102 6.1161 6.7002 6.7101 7.0758 7.0791 7.1309 7.1310 7.3314 7.3316 11.1480 11.1498 12.6895 12.6908 12.8910 12.9238 14.8147 14.8300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4993 0.1694 ( 2457 PWs) bands (ev): -46.2415 -46.2415 -23.9144 -23.9117 -21.9160 -21.9119 -21.7981 -21.7940 -18.9938 -18.9936 -8.4255 -8.4081 -8.1012 -8.0814 -7.4728 -7.4692 -2.7218 -2.7085 -2.4791 -2.4658 -2.4164 -2.4101 3.3890 3.3913 4.7729 4.7812 5.0507 5.0586 5.5633 5.5829 5.6503 5.7117 6.3366 6.3797 7.2145 7.2187 7.3140 7.3210 7.5009 7.5039 11.5252 11.5607 12.8156 12.8651 12.9227 12.9799 15.6041 15.6255 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 = 0.1667-0.4993 0.3389 ( 2444 PWs) bands (ev): -46.2399 -46.2399 -23.9305 -23.9278 -21.9215 -21.9179 -21.8450 -21.8409 -18.9876 -18.9875 -8.2450 -8.2306 -7.6841 -7.6639 -7.4754 -7.4668 -2.7696 -2.7590 -2.5345 -2.5294 -2.4623 -2.4565 3.3533 3.3571 4.0587 4.0767 4.3253 4.3416 4.9855 4.9930 5.2772 5.2888 6.0497 6.0716 7.3105 7.3132 7.4071 7.4111 8.1080 8.1092 12.4865 12.5234 12.9445 12.9734 13.4255 13.4455 16.0658 16.0869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4993-0.5083 ( 2456 PWs) bands (ev): -46.2394 -46.2394 -23.9383 -23.9365 -21.9290 -21.9272 -21.8606 -21.8594 -18.9845 -18.9845 -8.2087 -8.1991 -7.5125 -7.5060 -7.3394 -7.3386 -2.7858 -2.7819 -2.5536 -2.5529 -2.4959 -2.4910 3.1444 3.1448 3.6036 3.6043 4.0427 4.0433 4.9981 5.0043 5.0887 5.0888 6.0269 6.0374 7.3432 7.3438 7.4346 7.4346 8.3103 8.3107 12.9394 12.9767 13.0667 13.0779 13.8193 13.8242 16.0738 16.0921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2442 PWs) bands (ev): -46.2425 -46.2425 -23.8973 -23.8972 -21.8942 -21.8939 -21.7680 -21.7679 -19.0022 -19.0021 -8.6115 -8.6069 -8.1756 -8.1709 -7.7258 -7.7152 -2.6977 -2.6944 -2.4546 -2.4530 -2.4077 -2.4055 4.0818 4.0934 5.0455 5.0607 5.6525 5.6873 5.8405 5.8418 6.1705 6.1756 6.7981 6.8101 7.1020 7.1099 7.1538 7.1540 7.3770 7.3782 11.1310 11.1345 12.1695 12.1765 12.4425 12.4474 14.8022 14.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1694 ( 2456 PWs) bands (ev): -46.2420 -46.2420 -23.9062 -23.9043 -21.8946 -21.8932 -21.7976 -21.7937 -18.9984 -18.9982 -8.4244 -8.4074 -8.1093 -8.0896 -7.7270 -7.7160 -2.7243 -2.7162 -2.4934 -2.4896 -2.3995 -2.3930 4.0709 4.0817 4.9684 4.9830 5.2042 5.2198 5.6039 5.6186 5.6677 5.7255 6.3158 6.3602 7.2278 7.2379 7.3357 7.3459 7.5452 7.5480 11.4964 11.5340 12.3468 12.3942 12.4756 12.5252 15.6137 15.6252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3389 ( 2453 PWs) bands (ev): -46.2406 -46.2406 -23.9226 -23.9207 -21.9002 -21.8980 -21.8456 -21.8414 -18.9908 -18.9905 -8.2737 -8.2555 -7.7681 -7.7433 -7.6368 -7.6311 -2.7571 -2.7499 -2.5320 -2.5285 -2.4293 -2.4226 3.8291 3.8354 4.2523 4.2675 4.5896 4.5981 5.1284 5.1416 5.3007 5.3129 5.9918 6.0172 7.2559 7.2598 7.4279 7.4316 7.9668 7.9684 12.4057 12.4767 12.5348 12.5911 13.0645 13.0849 16.0191 16.0292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3326-0.5083 ( 2460 PWs) bands (ev): -46.2400 -46.2400 -23.9301 -23.9301 -21.9093 -21.9093 -21.8588 -21.8588 -18.9868 -18.9868 -8.2519 -8.2352 -7.7491 -7.7295 -7.3480 -7.3466 -2.7634 -2.7633 -2.5333 -2.5331 -2.4631 -2.4629 3.2391 3.2403 4.1939 4.2045 4.2803 4.2808 5.0641 5.0666 5.1739 5.1873 5.9719 5.9943 7.2810 7.2842 7.4040 7.4053 8.0887 8.0891 12.5445 12.5453 13.0310 13.0352 13.5169 13.5211 16.0333 16.0383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1660-0.0000 ( 2456 PWs) bands (ev): -46.2437 -46.2437 -23.8817 -23.8817 -21.8576 -21.8576 -21.7620 -21.7620 -19.0128 -19.0128 -8.6361 -8.6361 -8.2145 -8.2145 -8.1058 -8.1058 -2.7157 -2.7157 -2.4697 -2.4697 -2.4329 -2.4329 5.3933 5.3933 5.5039 5.5039 5.9099 5.9099 6.0866 6.0866 6.4569 6.4569 7.0593 7.0593 7.1244 7.1244 7.2270 7.2270 7.3655 7.3655 11.0429 11.0429 11.1606 11.1606 11.6441 11.6441 14.6603 14.6603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1660 0.1694 ( 2454 PWs) bands (ev): -46.2430 -46.2430 -23.8909 -23.8890 -21.8574 -21.8564 -21.7925 -21.7886 -19.0076 -19.0072 -8.4923 -8.4823 -8.1379 -8.1170 -8.0912 -8.0867 -2.7241 -2.7202 -2.4919 -2.4917 -2.4057 -2.4013 5.2844 5.2876 5.3832 5.4013 5.4778 5.4821 5.9019 5.9352 5.9767 5.9799 6.3913 6.4392 7.1822 7.1830 7.3730 7.3813 7.5140 7.5170 11.3187 11.3903 11.5859 11.5867 11.6942 11.7359 15.5275 15.5347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1660 0.3389 ( 2453 PWs) bands (ev): -46.2417 -46.2417 -23.9080 -23.9061 -21.8655 -21.8644 -21.8382 -21.8341 -18.9970 -18.9966 -8.4203 -8.4142 -8.0836 -8.0826 -7.6534 -7.6412 -2.7241 -2.7206 -2.4950 -2.4946 -2.4007 -2.3961 3.9784 3.9931 5.0172 5.0300 5.2802 5.2804 5.5545 5.5745 5.6212 5.6289 6.1465 6.1612 7.1381 7.1390 7.3212 7.3237 7.5616 7.5637 11.7216 11.7393 12.3633 12.3789 12.5714 12.5855 15.5014 15.5108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1660-0.5083 ( 2458 PWs) bands (ev): -46.2411 -46.2411 -23.9158 -23.9158 -21.8842 -21.8842 -21.8427 -21.8427 -18.9916 -18.9916 -8.4215 -8.4215 -8.0740 -8.0740 -7.3409 -7.3409 -2.7173 -2.7173 -2.4758 -2.4758 -2.4214 -2.4214 3.2745 3.2745 4.8240 4.8240 5.1031 5.1031 5.4913 5.4913 5.5649 5.5649 6.1620 6.1620 7.1161 7.1161 7.2536 7.2536 7.5249 7.5249 11.7726 11.7726 12.9218 12.9218 13.1310 13.1310 15.4733 15.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0014-0.0000 ( 2462 PWs) bands (ev): -46.2433 -46.2433 -23.8909 -23.8892 -21.8840 -21.8808 -21.7586 -21.7579 -19.0054 -19.0050 -8.7056 -8.7016 -8.3074 -8.3066 -7.7160 -7.7046 -2.6946 -2.6925 -2.4532 -2.4531 -2.3999 -2.3987 4.0439 4.0551 5.6824 5.7052 5.8829 5.8870 6.2966 6.3504 6.4072 6.4238 6.6056 6.6244 6.9306 6.9358 7.2604 7.2634 7.4626 7.4672 10.5453 10.5508 12.1442 12.1576 12.2653 12.2969 14.1490 14.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0014 0.1694 ( 2450 PWs) bands (ev): -46.2424 -46.2424 -23.8994 -23.8968 -21.8857 -21.8821 -21.7862 -21.7823 -19.0015 -19.0011 -8.5860 -8.5684 -8.1777 -8.1553 -7.7253 -7.7134 -2.7036 -2.6950 -2.4650 -2.4546 -2.4062 -2.4013 4.0320 4.0425 5.1173 5.1258 5.6445 5.6657 5.7526 5.7746 6.1625 6.1728 6.6220 6.6374 6.9172 6.9219 7.3947 7.4364 7.4773 7.4825 11.0562 11.1049 12.2242 12.2836 12.3703 12.4287 14.6739 14.6920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0014 0.3389 ( 2453 PWs) bands (ev): -46.2411 -46.2411 -23.9160 -23.9135 -21.8970 -21.8940 -21.8275 -21.8237 -18.9938 -18.9935 -8.4893 -8.4751 -7.7812 -7.7558 -7.6500 -7.6435 -2.7124 -2.7052 -2.4696 -2.4629 -2.4241 -2.4124 3.8190 3.8229 4.2346 4.2500 4.5400 4.5441 5.5473 5.5635 5.7254 5.7388 6.6775 6.6970 6.9679 6.9728 7.1021 7.1157 7.9616 7.9634 12.1478 12.2200 12.3455 12.3804 13.0326 13.0549 14.9750 14.9971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0014-0.5083 ( 2476 PWs) bands (ev): -46.2408 -46.2408 -23.9242 -23.9225 -21.9092 -21.9085 -21.8387 -21.8367 -18.9898 -18.9898 -8.4685 -8.4565 -7.7706 -7.7502 -7.3600 -7.3582 -2.7130 -2.7084 -2.4743 -2.4740 -2.4235 -2.4190 3.2431 3.2452 4.1587 4.1616 4.1737 4.1843 5.4947 5.4991 5.5392 5.5511 6.7932 6.8180 6.8866 6.8872 7.0314 7.0356 8.0814 8.0821 12.2859 12.3314 12.8562 12.8697 13.4797 13.4903 15.0104 15.0289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681-0.0000 ( 2443 PWs) bands (ev): -46.2425 -46.2425 -23.8991 -23.8955 -21.8981 -21.8907 -21.7687 -21.7667 -19.0021 -19.0015 -8.6100 -8.6093 -8.1724 -8.1721 -7.7271 -7.7163 -2.7007 -2.6901 -2.4576 -2.4535 -2.4020 -2.3961 3.9650 3.9699 5.0145 5.0307 5.8004 5.8042 5.8974 5.9043 6.2235 6.2272 6.7866 6.7911 7.0996 7.1010 7.1420 7.1427 7.3468 7.3509 11.1080 11.1195 12.1642 12.1804 12.3540 12.4102 14.7926 14.8078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 0.1694 ( 2454 PWs) bands (ev): -46.2419 -46.2419 -23.9073 -23.9033 -21.8980 -21.8906 -21.7976 -21.7932 -18.9983 -18.9978 -8.4225 -8.4079 -8.1092 -8.0889 -7.7281 -7.7169 -2.7262 -2.7137 -2.4998 -2.4853 -2.3930 -2.3890 3.9657 3.9710 4.9540 4.9721 5.1807 5.1859 5.6707 5.6833 5.7739 5.8189 6.3523 6.3990 7.2449 7.2569 7.3414 7.3529 7.5084 7.5112 11.4746 11.5182 12.3174 12.3742 12.4177 12.4846 15.6341 15.6600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 0.3389 ( 2453 PWs) bands (ev): -46.2406 -46.2406 -23.9237 -23.9197 -21.9024 -21.8967 -21.8452 -21.8410 -18.9907 -18.9905 -8.2664 -8.2553 -7.7698 -7.7447 -7.6386 -7.6310 -2.7585 -2.7503 -2.5354 -2.5294 -2.4254 -2.4182 3.8166 3.8231 4.1816 4.1956 4.5489 4.5566 5.1039 5.1207 5.3370 5.3453 6.1479 6.1719 7.2921 7.2971 7.4132 7.4172 7.9599 7.9624 12.2979 12.3858 12.5357 12.5774 13.0592 13.0870 16.0840 16.1125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681-0.5083 ( 2458 PWs) bands (ev): -46.2400 -46.2400 -23.9319 -23.9284 -21.9109 -21.9085 -21.8601 -21.8568 -18.9869 -18.9869 -8.2425 -8.2352 -7.7504 -7.7305 -7.3500 -7.3481 -2.7689 -2.7604 -2.5379 -2.5363 -2.4615 -2.4543 3.2436 3.2466 4.1038 4.1170 4.2512 4.2515 5.0843 5.0864 5.1345 5.1467 6.1475 6.1635 7.3048 7.3090 7.4077 7.4097 8.0858 8.0874 12.3986 12.4661 13.0277 13.0526 13.4987 13.5197 16.1074 16.1337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3347-0.0000 ( 2456 PWs) bands (ev): -46.2415 -46.2415 -23.9140 -23.9104 -21.9276 -21.9197 -21.7811 -21.7788 -18.9957 -18.9953 -8.5289 -8.5268 -7.8034 -7.7962 -7.7037 -7.7022 -2.7062 -2.6901 -2.4632 -2.4476 -2.4087 -2.4083 3.7078 3.7124 4.2179 4.2374 4.8308 4.8322 5.6401 5.6507 5.8640 5.8747 6.8554 6.8596 6.9973 6.9989 7.0453 7.0470 7.8007 7.8026 12.0603 12.1213 12.2478 12.3121 12.9281 12.9715 15.2315 15.2361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3347 0.1694 ( 2454 PWs) bands (ev): -46.2409 -46.2409 -23.9220 -23.9178 -21.9262 -21.9182 -21.8113 -21.8066 -18.9920 -18.9917 -8.2759 -8.2700 -7.7885 -7.7815 -7.6888 -7.6878 -2.7570 -2.7370 -2.5361 -2.5121 -2.4195 -2.4156 3.7406 3.7423 4.2109 4.2250 4.8134 4.8292 5.1570 5.1720 5.3856 5.3938 6.0840 6.0861 7.3747 7.3805 7.4629 7.4676 7.8095 7.8116 12.2635 12.3391 12.4851 12.5522 12.9604 13.0054 16.3605 16.3763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3347 0.3389 ( 2452 PWs) bands (ev): -46.2395 -46.2395 -23.9379 -23.9338 -21.9246 -21.9168 -21.8661 -21.8612 -18.9846 -18.9845 -7.8530 -7.8451 -7.6838 -7.6761 -7.6013 -7.5939 -2.8354 -2.8218 -2.6179 -2.6035 -2.5036 -2.4960 3.7791 3.7967 3.8481 3.8640 4.3773 4.3894 4.7775 4.7829 4.8935 4.9098 5.1053 5.1235 7.7516 7.7561 7.8689 7.8757 7.9984 8.0049 12.8706 12.9695 13.0425 13.0963 13.1802 13.2357 17.2996 17.3128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3347-0.5083 ( 2432 PWs) bands (ev): -46.2385 -46.2385 -23.9458 -23.9422 -21.9258 -21.9197 -21.8872 -21.8870 -18.9809 -18.9809 -7.8095 -7.8021 -7.6549 -7.6511 -7.3251 -7.3240 -2.8646 -2.8565 -2.6371 -2.6358 -2.5689 -2.5616 3.2266 3.2303 3.8262 3.8389 4.3717 4.3722 4.4958 4.4988 4.6745 4.6758 5.1358 5.1377 7.7681 7.7709 8.0168 8.0239 8.1357 8.1430 13.0035 13.0568 13.4228 13.4873 13.5843 13.6444 17.1667 17.1841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4986 0.0000 ( 2451 PWs) bands (ev): -46.2410 -46.2410 -23.9207 -23.9188 -21.9420 -21.9379 -21.7842 -21.7830 -18.9926 -18.9924 -8.5092 -8.5073 -7.7770 -7.7676 -7.4927 -7.4862 -2.7042 -2.6928 -2.4657 -2.4506 -2.4155 -2.4119 3.3673 3.3712 4.0246 4.0294 4.4099 4.4258 5.5505 5.5592 5.7125 5.7216 6.8853 6.8948 6.9803 6.9887 7.0279 7.0288 7.9420 7.9423 12.1931 12.2009 12.7110 12.7197 13.3303 13.3511 15.3323 15.3352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4986 0.1694 ( 2446 PWs) bands (ev): -46.2402 -46.2402 -23.9287 -23.9260 -21.9407 -21.9365 -21.8146 -21.8105 -18.9889 -18.9888 -8.2545 -8.2456 -7.7550 -7.7453 -7.4813 -7.4733 -2.7647 -2.7464 -2.5313 -2.5141 -2.4591 -2.4504 3.3750 3.3778 4.0565 4.0632 4.4499 4.4664 5.0762 5.0855 5.2716 5.2798 6.0661 6.0728 7.4155 7.4228 7.4448 7.4514 7.9512 7.9519 12.4055 12.4370 12.8960 12.9157 13.3618 13.3846 16.4426 16.4579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4986 0.3389 ( 2441 PWs) bands (ev): -46.2388 -46.2388 -23.9444 -23.9417 -21.9393 -21.9352 -21.8694 -21.8649 -18.9816 -18.9815 -7.7947 -7.7720 -7.6161 -7.6064 -7.4508 -7.4403 -2.8656 -2.8500 -2.6347 -2.6226 -2.5715 -2.5617 3.3599 3.3634 3.8377 3.8499 4.3432 4.3488 4.5993 4.6121 4.7370 4.7430 4.9330 4.9379 7.9008 7.9055 7.9262 7.9296 8.1227 8.1253 13.0603 13.0972 13.3797 13.4087 13.5002 13.5363 17.3196 17.3369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4986-0.5083 ( 2434 PWs) bands (ev): -46.2380 -46.2380 -23.9520 -23.9502 -21.9403 -21.9369 -21.8917 -21.8912 -18.9779 -18.9779 -7.7375 -7.7168 -7.4686 -7.4504 -7.3016 -7.2998 -2.9044 -2.9003 -2.6673 -2.6657 -2.6442 -2.6381 3.1463 3.1470 3.5074 3.5080 4.3270 4.3275 4.3497 4.3543 4.6444 4.6445 4.8144 4.8251 7.9427 7.9431 8.0782 8.0793 8.3275 8.3291 13.4068 13.4339 13.5277 13.5445 13.8820 13.8940 17.0248 17.0431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3319-0.0000 ( 2456 PWs) bands (ev): -46.2416 -46.2416 -23.9121 -23.9121 -21.9233 -21.9233 -21.7801 -21.7801 -18.9958 -18.9958 -8.5272 -8.5272 -7.8063 -7.8063 -7.6965 -7.6965 -2.6992 -2.6992 -2.4555 -2.4555 -2.4146 -2.4146 3.9616 3.9616 4.2287 4.2287 4.5345 4.5345 5.7229 5.7229 5.7774 5.7774 6.8463 6.8463 7.0232 7.0232 7.0558 7.0558 7.8282 7.8282 12.1269 12.1269 12.2629 12.2629 12.9696 12.9696 15.2610 15.2610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3319 0.1694 ( 2446 PWs) bands (ev): -46.2408 -46.2408 -23.9208 -23.9188 -21.9222 -21.9215 -21.8112 -21.8072 -18.9921 -18.9920 -8.2753 -8.2698 -7.7922 -7.7922 -7.6819 -7.6815 -2.7535 -2.7428 -2.5255 -2.5248 -2.4254 -2.4149 3.9653 3.9663 4.2183 4.2215 4.5586 4.5676 5.2063 5.2185 5.3284 5.3290 6.0893 6.0950 7.3755 7.3768 7.4554 7.4566 7.8431 7.8444 12.2911 12.3351 12.5221 12.5256 13.0037 13.0170 16.3895 16.4016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3319 0.3389 ( 2454 PWs) bands (ev): -46.2395 -46.2395 -23.9368 -23.9348 -21.9209 -21.9197 -21.8662 -21.8617 -18.9847 -18.9846 -7.8580 -7.8560 -7.6770 -7.6747 -7.5962 -7.5948 -2.8334 -2.8231 -2.6105 -2.6094 -2.5061 -2.4965 3.8051 3.8128 3.9783 3.9790 4.4309 4.4347 4.7617 4.7770 4.8003 4.8012 4.9937 5.0070 7.7413 7.7432 7.8602 7.8627 8.0260 8.0277 12.9105 12.9816 13.0609 13.0961 13.2147 13.2315 17.3588 17.3733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3319-0.5083 ( 2434 PWs) bands (ev): -46.2386 -46.2386 -23.9440 -23.9440 -21.9222 -21.9222 -21.8876 -21.8876 -18.9809 -18.9809 -7.8168 -7.8168 -7.6463 -7.6463 -7.3226 -7.3226 -2.8592 -2.8592 -2.6327 -2.6327 -2.5690 -2.5690 3.2178 3.2178 3.9842 3.9842 4.4501 4.4501 4.4975 4.4975 4.6044 4.6044 4.9570 4.9570 7.7645 7.7645 8.0077 8.0077 8.1506 8.1506 13.0797 13.0797 13.4167 13.4167 13.6582 13.6582 17.1593 17.1593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1653-0.0000 ( 2442 PWs) bands (ev): -46.2425 -46.2425 -23.8973 -23.8972 -21.8942 -21.8939 -21.7680 -21.7679 -19.0022 -19.0021 -8.6115 -8.6069 -8.1756 -8.1709 -7.7258 -7.7152 -2.6977 -2.6944 -2.4546 -2.4530 -2.4077 -2.4055 4.0818 4.0934 5.0455 5.0607 5.6525 5.6873 5.8405 5.8418 6.1705 6.1756 6.7981 6.8101 7.1020 7.1099 7.1538 7.1540 7.3770 7.3782 11.1310 11.1345 12.1695 12.1765 12.4425 12.4474 14.8022 14.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1653 0.1694 ( 2456 PWs) bands (ev): -46.2420 -46.2420 -23.9062 -23.9043 -21.8946 -21.8932 -21.7976 -21.7937 -18.9984 -18.9982 -8.4244 -8.4074 -8.1093 -8.0896 -7.7270 -7.7160 -2.7243 -2.7162 -2.4934 -2.4896 -2.3995 -2.3930 4.0709 4.0817 4.9684 4.9830 5.2042 5.2198 5.6039 5.6186 5.6677 5.7255 6.3158 6.3602 7.2278 7.2379 7.3357 7.3459 7.5452 7.5480 11.4964 11.5340 12.3468 12.3942 12.4756 12.5252 15.6137 15.6252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1653 0.3389 ( 2453 PWs) bands (ev): -46.2406 -46.2406 -23.9226 -23.9207 -21.9002 -21.8980 -21.8456 -21.8414 -18.9908 -18.9905 -8.2737 -8.2555 -7.7681 -7.7433 -7.6368 -7.6311 -2.7571 -2.7499 -2.5320 -2.5285 -2.4293 -2.4226 3.8291 3.8354 4.2523 4.2675 4.5896 4.5981 5.1284 5.1416 5.3007 5.3129 5.9918 6.0172 7.2559 7.2598 7.4279 7.4316 7.9668 7.9684 12.4057 12.4767 12.5348 12.5911 13.0645 13.0849 16.0191 16.0292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1653-0.5083 ( 2460 PWs) bands (ev): -46.2400 -46.2400 -23.9301 -23.9301 -21.9093 -21.9093 -21.8588 -21.8588 -18.9868 -18.9868 -8.2519 -8.2352 -7.7491 -7.7295 -7.3480 -7.3466 -2.7634 -2.7633 -2.5333 -2.5331 -2.4631 -2.4629 3.2391 3.2403 4.1939 4.2045 4.2803 4.2808 5.0641 5.0666 5.1739 5.1873 5.9719 5.9943 7.2810 7.2842 7.4040 7.4053 8.0887 8.0891 12.5445 12.5453 13.0310 13.0352 13.5169 13.5211 16.0333 16.0383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0021 0.0000 ( 2444 PWs) bands (ev): -46.2425 -46.2425 -23.8982 -23.8982 -21.9029 -21.9029 -21.7584 -21.7584 -18.9988 -18.9988 -8.7197 -8.7197 -8.3019 -8.3019 -7.4529 -7.4529 -2.6797 -2.6797 -2.4451 -2.4451 -2.3701 -2.3701 3.3943 3.3943 5.5286 5.5286 5.7345 5.7345 6.2665 6.2665 6.3547 6.3547 6.4040 6.4040 6.8340 6.8340 7.2465 7.2465 7.4530 7.4530 10.5741 10.5741 12.6766 12.6766 12.8229 12.8229 14.1422 14.1422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0021 0.1694 ( 2466 PWs) bands (ev): -46.2421 -46.2421 -23.9071 -23.9051 -21.9059 -21.9039 -21.7858 -21.7819 -18.9962 -18.9960 -8.5916 -8.5743 -8.1740 -8.1517 -7.4664 -7.4643 -2.6940 -2.6823 -2.4543 -2.4395 -2.4007 -2.3966 3.3885 3.3903 4.9181 4.9278 5.4900 5.4995 5.6847 5.7170 6.0906 6.0973 6.6323 6.6475 6.7976 6.8094 7.3809 7.4170 7.4486 7.4606 11.0854 11.1317 12.7487 12.8206 12.8460 12.9207 14.6732 14.6818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0021 0.3389 ( 2452 PWs) bands (ev): -46.2406 -46.2406 -23.9233 -23.9214 -21.9170 -21.9144 -21.8273 -21.8235 -18.9906 -18.9904 -8.4657 -8.4550 -7.7028 -7.6822 -7.4856 -7.4780 -2.7163 -2.7060 -2.4762 -2.4711 -2.4229 -2.4169 3.3447 3.3489 4.0480 4.0641 4.2674 4.2871 5.3947 5.4027 5.6511 5.6640 6.7881 6.8096 6.8562 6.8699 7.1103 7.1171 8.1036 8.1046 12.2428 12.2854 12.8255 12.8415 13.3997 13.4197 14.9960 15.0090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0021-0.5083 ( 2468 PWs) bands (ev): -46.2402 -46.2402 -23.9308 -23.9308 -21.9269 -21.9269 -21.8395 -21.8395 -18.9878 -18.9878 -8.4285 -8.4285 -7.5287 -7.5287 -7.3571 -7.3571 -2.7248 -2.7248 -2.4968 -2.4968 -2.4148 -2.4148 3.1418 3.1418 3.6111 3.6111 3.8972 3.8972 5.3608 5.3608 5.4528 5.4528 6.8862 6.8862 6.9490 6.9490 6.9661 6.9661 8.3018 8.3018 12.8181 12.8181 12.8976 12.8976 13.7947 13.7947 15.0320 15.0320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1646 0.0000 ( 2447 PWs) bands (ev): -46.2420 -46.2420 -23.9062 -23.9043 -21.9155 -21.9117 -21.7694 -21.7685 -18.9968 -18.9966 -8.6168 -8.6128 -8.1718 -8.1691 -7.4681 -7.4657 -2.6889 -2.6798 -2.4447 -2.4411 -2.3970 -2.3913 3.3900 3.3920 4.8277 4.8351 5.6682 5.6744 5.7126 5.7327 6.1102 6.1161 6.7002 6.7101 7.0758 7.0791 7.1309 7.1310 7.3314 7.3316 11.1480 11.1498 12.6895 12.6908 12.8910 12.9238 14.8147 14.8300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1646 0.1694 ( 2457 PWs) bands (ev): -46.2415 -46.2415 -23.9144 -23.9117 -21.9160 -21.9119 -21.7981 -21.7940 -18.9938 -18.9936 -8.4255 -8.4081 -8.1012 -8.0814 -7.4728 -7.4692 -2.7218 -2.7085 -2.4791 -2.4658 -2.4164 -2.4101 3.3890 3.3913 4.7729 4.7812 5.0507 5.0586 5.5633 5.5829 5.6503 5.7117 6.3366 6.3797 7.2145 7.2187 7.3140 7.3210 7.5009 7.5039 11.5252 11.5607 12.8156 12.8651 12.9227 12.9799 15.6041 15.6255 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 =-0.5000 0.1646 0.3389 ( 2444 PWs) bands (ev): -46.2399 -46.2399 -23.9305 -23.9278 -21.9215 -21.9179 -21.8450 -21.8409 -18.9876 -18.9875 -8.2450 -8.2306 -7.6841 -7.6639 -7.4754 -7.4668 -2.7696 -2.7590 -2.5345 -2.5294 -2.4623 -2.4565 3.3533 3.3571 4.0587 4.0767 4.3253 4.3416 4.9855 4.9930 5.2772 5.2888 6.0497 6.0716 7.3105 7.3132 7.4071 7.4111 8.1080 8.1092 12.4865 12.5234 12.9445 12.9734 13.4255 13.4455 16.0658 16.0869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1646-0.5083 ( 2456 PWs) bands (ev): -46.2394 -46.2394 -23.9383 -23.9365 -21.9290 -21.9272 -21.8606 -21.8594 -18.9845 -18.9845 -8.2087 -8.1991 -7.5125 -7.5060 -7.3394 -7.3386 -2.7858 -2.7819 -2.5536 -2.5529 -2.4959 -2.4910 3.1444 3.1448 3.6036 3.6043 4.0427 4.0433 4.9981 5.0043 5.0887 5.0888 6.0269 6.0374 7.3432 7.3438 7.4346 7.4346 8.3103 8.3107 12.9394 12.9767 13.0667 13.0779 13.8193 13.8242 16.0738 16.0921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3312 0.0000 ( 2451 PWs) bands (ev): -46.2410 -46.2410 -23.9207 -23.9188 -21.9420 -21.9379 -21.7842 -21.7830 -18.9926 -18.9924 -8.5092 -8.5073 -7.7770 -7.7676 -7.4927 -7.4862 -2.7042 -2.6928 -2.4657 -2.4506 -2.4155 -2.4119 3.3673 3.3712 4.0246 4.0294 4.4099 4.4258 5.5505 5.5592 5.7125 5.7216 6.8853 6.8948 6.9803 6.9887 7.0279 7.0288 7.9420 7.9423 12.1931 12.2009 12.7110 12.7197 13.3303 13.3511 15.3323 15.3352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3312 0.1694 ( 2446 PWs) bands (ev): -46.2402 -46.2402 -23.9287 -23.9260 -21.9407 -21.9365 -21.8146 -21.8105 -18.9889 -18.9888 -8.2545 -8.2456 -7.7550 -7.7453 -7.4813 -7.4733 -2.7647 -2.7464 -2.5313 -2.5141 -2.4591 -2.4504 3.3750 3.3778 4.0565 4.0632 4.4499 4.4664 5.0762 5.0855 5.2716 5.2798 6.0661 6.0728 7.4155 7.4228 7.4448 7.4514 7.9512 7.9519 12.4055 12.4370 12.8960 12.9157 13.3618 13.3846 16.4426 16.4579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3312 0.3389 ( 2441 PWs) bands (ev): -46.2388 -46.2388 -23.9444 -23.9417 -21.9393 -21.9352 -21.8694 -21.8649 -18.9816 -18.9815 -7.7947 -7.7720 -7.6161 -7.6064 -7.4508 -7.4403 -2.8656 -2.8500 -2.6347 -2.6226 -2.5715 -2.5617 3.3599 3.3634 3.8377 3.8499 4.3432 4.3488 4.5993 4.6121 4.7370 4.7430 4.9330 4.9379 7.9008 7.9055 7.9262 7.9296 8.1227 8.1253 13.0603 13.0972 13.3797 13.4087 13.5002 13.5363 17.3196 17.3369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3312-0.5083 ( 2434 PWs) bands (ev): -46.2380 -46.2380 -23.9520 -23.9502 -21.9403 -21.9369 -21.8917 -21.8912 -18.9779 -18.9779 -7.7375 -7.7168 -7.4686 -7.4504 -7.3016 -7.2998 -2.9044 -2.9003 -2.6673 -2.6657 -2.6442 -2.6381 3.1463 3.1470 3.5074 3.5080 4.3270 4.3275 4.3497 4.3543 4.6444 4.6445 4.8144 4.8251 7.9427 7.9431 8.0782 8.0793 8.3275 8.3291 13.4068 13.4339 13.5277 13.5445 13.8820 13.8940 17.0248 17.0431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5021 0.0000 ( 2448 PWs) bands (ev): -46.2404 -46.2404 -23.9272 -23.9272 -21.9550 -21.9550 -21.7883 -21.7883 -18.9904 -18.9904 -8.4780 -8.4780 -7.5712 -7.5712 -7.4562 -7.4562 -2.7079 -2.7079 -2.4764 -2.4764 -2.4080 -2.4080 3.2704 3.2704 3.6295 3.6295 3.9724 3.9724 5.5046 5.5046 5.5305 5.5305 6.9540 6.9540 6.9924 6.9924 7.0105 7.0105 8.1439 8.1439 12.6745 12.6745 12.7635 12.7635 13.6605 13.6605 15.4320 15.4320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5021 0.1694 ( 2438 PWs) bands (ev): -46.2396 -46.2396 -23.9357 -23.9336 -21.9539 -21.9532 -21.8195 -21.8155 -18.9865 -18.9865 -8.2211 -8.2105 -7.5534 -7.5469 -7.4371 -7.4369 -2.7803 -2.7615 -2.5375 -2.5359 -2.4989 -2.4813 3.2744 3.2748 3.6259 3.6276 4.1154 4.1154 5.0822 5.0911 5.1068 5.1077 6.0310 6.0425 7.4595 7.4602 7.4837 7.4842 8.1531 8.1536 12.8131 12.8517 12.9841 12.9886 13.6876 13.6947 16.5284 16.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5021 0.3389 ( 2448 PWs) bands (ev): -46.2384 -46.2384 -23.9512 -23.9492 -21.9518 -21.9508 -21.8755 -21.8711 -18.9786 -18.9786 -7.6787 -7.6495 -7.4960 -7.4696 -7.3980 -7.3962 -2.9079 -2.8879 -2.6659 -2.6556 -2.6455 -2.6357 3.2833 3.2838 3.4828 3.4846 4.2992 4.2996 4.4486 4.4552 4.6199 4.6203 4.7552 4.7671 8.0864 8.0913 8.1063 8.1085 8.1733 8.1784 13.3583 13.3955 13.5682 13.5687 13.7491 13.7668 17.2648 17.2846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5021-0.5083 ( 2448 PWs) bands (ev): -46.2377 -46.2377 -23.9582 -23.9582 -21.9512 -21.9512 -21.8993 -21.8993 -18.9747 -18.9747 -7.5252 -7.5252 -7.3789 -7.3789 -7.2752 -7.2752 -2.9616 -2.9616 -2.7245 -2.7245 -2.7096 -2.7096 3.1239 3.1239 3.2883 3.2883 4.0052 4.0052 4.4403 4.4403 4.5075 4.5075 4.5619 4.5619 8.1794 8.1794 8.3235 8.3235 8.3470 8.3470 13.7268 13.7268 13.7985 13.7985 13.9900 13.9900 17.0217 17.0218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 9.4414 ev ! total energy = -274.54706470 Ry Harris-Foulkes estimate = -274.54706469 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -76.04188935 Ry hartree contribution = 59.03763091 Ry xc contribution = -52.37364334 Ry ewald contribution = -205.16916292 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KNbO3.save init_run : 8.80s CPU 24.14s WALL ( 1 calls) electrons : 170.85s CPU 175.89s WALL ( 1 calls) Called by init_run: wfcinit : 4.60s CPU 5.43s WALL ( 1 calls) potinit : 0.51s CPU 2.54s WALL ( 1 calls) Called by electrons: c_bands : 147.74s CPU 149.20s WALL ( 11 calls) sum_band : 20.25s CPU 21.20s WALL ( 11 calls) v_of_rho : 0.25s CPU 1.51s WALL ( 12 calls) v_h : 0.03s CPU 0.04s WALL ( 12 calls) v_xc : 0.21s CPU 0.90s WALL ( 12 calls) newd : 1.96s CPU 2.44s WALL ( 12 calls) mix_rho : 0.46s CPU 1.97s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.37s WALL ( 1840 calls) cegterg : 143.25s CPU 144.26s WALL ( 880 calls) Called by sum_band: sum_band:bec : 2.51s CPU 2.86s WALL ( 880 calls) addusdens : 0.73s CPU 0.78s WALL ( 11 calls) Called by *egterg: h_psi : 69.88s CPU 71.87s WALL ( 3791 calls) s_psi : 7.47s CPU 7.60s WALL ( 3791 calls) g_psi : 0.10s CPU 0.12s WALL ( 2831 calls) cdiaghg : 44.00s CPU 43.74s WALL ( 3711 calls) cegterg:over : 10.77s CPU 9.95s WALL ( 2831 calls) cegterg:upda : 1.03s CPU 2.08s WALL ( 2831 calls) cegterg:last : 0.53s CPU 0.85s WALL ( 880 calls) Called by h_psi: h_psi:vloc : 54.77s CPU 56.29s WALL ( 3791 calls) h_psi:vnl : 15.05s CPU 15.42s WALL ( 3791 calls) add_vuspsi : 4.45s CPU 5.63s WALL ( 3791 calls) General routines calbec : 14.41s CPU 13.19s WALL ( 4671 calls) fft : 0.74s CPU 2.07s WALL ( 356 calls) ffts : 0.07s CPU 0.16s WALL ( 92 calls) fftw : 64.44s CPU 65.59s WALL ( 533932 calls) interpolate : 0.29s CPU 0.40s WALL ( 92 calls) Parallel routines fft_scatter : 47.18s CPU 46.52s WALL ( 534380 calls) PWSCF : 3m11.89s CPU 4m 9.94s WALL This run was terminated on: 18: 8:29 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=