Program PWSCF v.5.1.1 starts on 11Oct2015 at 23:10: 0 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 5 890 403 66 Max 31 19 7 897 421 72 Sum 1485 885 277 42983 19609 3279 bravais-lattice index = 14 lattice parameter (alat) = 7.6239 a.u. unit-cell volume = 436.1656 (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)= 7.623928 celldm(2)= 1.000000 celldm(3)= 0.984283 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.004732 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.004732 0.999989 0.000000 ) a(3) = ( 0.000000 0.000000 0.984283 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.004732 -0.000000 ) b(2) = ( 0.000000 1.000011 -0.000000 ) b(3) = ( 0.000000 0.000000 1.015968 ) 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 0.1693280), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3386560), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5079840), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666685 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666685 0.1693280), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666685 0.3386560), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666685 -0.5079840), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333371 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333371 0.1693280), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333371 0.3386560), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333371 -0.5079840), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000056 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000056 0.1693280), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000056 0.3386560), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000056 -0.5079840), wk = 0.0046296 k( 17) = ( 0.1666667 0.0007887 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0007887 0.1693280), wk = 0.0185185 k( 19) = ( 0.1666667 0.0007887 0.3386560), wk = 0.0185185 k( 20) = ( 0.1666667 0.0007887 -0.5079840), wk = 0.0092593 k( 21) = ( 0.1666667 0.1674572 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1674572 0.1693280), wk = 0.0185185 k( 23) = ( 0.1666667 0.1674572 0.3386560), wk = 0.0185185 k( 24) = ( 0.1666667 0.1674572 -0.5079840), wk = 0.0092593 k( 25) = ( 0.1666667 0.3341258 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3341258 0.1693280), wk = 0.0185185 k( 27) = ( 0.1666667 0.3341258 0.3386560), wk = 0.0185185 k( 28) = ( 0.1666667 0.3341258 -0.5079840), wk = 0.0092593 k( 29) = ( 0.1666667 -0.4992169 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.4992169 0.1693280), wk = 0.0185185 k( 31) = ( 0.1666667 -0.4992169 0.3386560), wk = 0.0185185 k( 32) = ( 0.1666667 -0.4992169 -0.5079840), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3325483 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3325483 0.1693280), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3325483 0.3386560), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3325483 -0.5079840), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1658798 0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1658798 0.1693280), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1658798 0.3386560), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1658798 -0.5079840), wk = 0.0092593 k( 41) = ( 0.3333333 0.0015774 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0015774 0.1693280), wk = 0.0185185 k( 43) = ( 0.3333333 0.0015774 0.3386560), wk = 0.0185185 k( 44) = ( 0.3333333 0.0015774 -0.5079840), wk = 0.0092593 k( 45) = ( 0.3333333 0.1682460 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1682460 0.1693280), wk = 0.0185185 k( 47) = ( 0.3333333 0.1682460 0.3386560), wk = 0.0185185 k( 48) = ( 0.3333333 0.1682460 -0.5079840), wk = 0.0092593 k( 49) = ( 0.3333333 0.3349145 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3349145 0.1693280), wk = 0.0185185 k( 51) = ( 0.3333333 0.3349145 0.3386560), wk = 0.0185185 k( 52) = ( 0.3333333 0.3349145 -0.5079840), wk = 0.0092593 k( 53) = ( 0.3333333 -0.4984282 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.4984282 0.1693280), wk = 0.0185185 k( 55) = ( 0.3333333 -0.4984282 0.3386560), wk = 0.0185185 k( 56) = ( 0.3333333 -0.4984282 -0.5079840), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3317596 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3317596 0.1693280), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3317596 0.3386560), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3317596 -0.5079840), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1650911 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1650911 0.1693280), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1650911 0.3386560), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1650911 -0.5079840), wk = 0.0092593 k( 65) = ( -0.5000000 -0.0023662 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.0023662 0.1693280), wk = 0.0092593 k( 67) = ( -0.5000000 -0.0023662 0.3386560), wk = 0.0092593 k( 68) = ( -0.5000000 -0.0023662 -0.5079840), wk = 0.0046296 k( 69) = ( -0.5000000 0.1643024 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1643024 0.1693280), wk = 0.0185185 k( 71) = ( -0.5000000 0.1643024 0.3386560), wk = 0.0185185 k( 72) = ( -0.5000000 0.1643024 -0.5079840), wk = 0.0092593 k( 73) = ( -0.5000000 0.3309709 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3309709 0.1693280), wk = 0.0185185 k( 75) = ( -0.5000000 0.3309709 0.3386560), wk = 0.0185185 k( 76) = ( -0.5000000 0.3309709 -0.5079840), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5023717 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5023717 0.1693280), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5023717 0.3386560), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5023717 -0.5079840), 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: 42983 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19609 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 ( 897) G-vector shells 0.00 Mb ( 464) 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 63.2 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 78.3 secs total energy = -274.09158765 Ry Harris-Foulkes estimate = -274.93745315 Ry estimated scf accuracy < 1.92734152 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.82E-03, avg # of iterations = 3.1 total cpu time spent up to now is 92.5 secs total energy = -274.52956989 Ry Harris-Foulkes estimate = -274.55280645 Ry estimated scf accuracy < 0.08446601 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 4.2 total cpu time spent up to now is 108.3 secs total energy = -274.54737024 Ry Harris-Foulkes estimate = -274.55042748 Ry estimated scf accuracy < 0.02004038 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.01E-05, avg # of iterations = 2.8 total cpu time spent up to now is 120.2 secs total energy = -274.54852758 Ry Harris-Foulkes estimate = -274.54872443 Ry estimated scf accuracy < 0.00346083 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.65E-06, avg # of iterations = 4.4 total cpu time spent up to now is 135.7 secs total energy = -274.54909790 Ry Harris-Foulkes estimate = -274.54923776 Ry estimated scf accuracy < 0.00041405 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 3.6 total cpu time spent up to now is 151.2 secs total energy = -274.54920934 Ry Harris-Foulkes estimate = -274.54919518 Ry estimated scf accuracy < 0.00005159 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 2.7 total cpu time spent up to now is 163.1 secs total energy = -274.54921626 Ry Harris-Foulkes estimate = -274.54921771 Ry estimated scf accuracy < 0.00001149 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-08, avg # of iterations = 3.0 total cpu time spent up to now is 181.7 secs total energy = -274.54921836 Ry Harris-Foulkes estimate = -274.54922258 Ry estimated scf accuracy < 0.00000940 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 194.5 secs total energy = -274.54922031 Ry Harris-Foulkes estimate = -274.54922016 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-10, avg # of iterations = 4.0 total cpu time spent up to now is 212.2 secs total energy = -274.54922050 Ry Harris-Foulkes estimate = -274.54922049 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.29E-11, avg # of iterations = 3.0 total cpu time spent up to now is 225.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2477 PWs) bands (ev): -46.2604 -46.2604 -23.8707 -23.8707 -21.8230 -21.8230 -21.7553 -21.7553 -18.9842 -18.9842 -8.7432 -8.7432 -8.2926 -8.2926 -8.2808 -8.2808 -2.7006 -2.7006 -2.4419 -2.4419 -2.4365 -2.4365 6.0339 6.0339 6.2304 6.2304 6.2484 6.2484 6.7819 6.7819 6.9735 6.9735 7.1796 7.1796 7.2045 7.2045 7.3758 7.3758 7.5217 7.5217 10.4384 10.4384 10.8183 10.8183 10.9423 10.9423 14.1808 14.1816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -46.2594 -46.2594 -23.8808 -23.8774 -21.8249 -21.8225 -21.7858 -21.7782 -18.9771 -18.9767 -8.6939 -8.6854 -8.2806 -8.2792 -8.1285 -8.1110 -2.6872 -2.6825 -2.4327 -2.4327 -2.4159 -2.4101 5.4189 5.4311 6.0413 6.0797 6.1701 6.1709 6.5398 6.5774 6.6771 6.6919 6.7794 6.7957 7.1508 7.1568 7.3390 7.3402 7.4834 7.5163 10.7786 10.8708 11.0682 11.0934 11.1164 11.1833 14.1869 14.1964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3387 ( 2444 PWs) bands (ev): -46.2579 -46.2579 -23.8981 -23.8948 -21.8495 -21.8483 -21.8117 -21.8077 -18.9627 -18.9623 -8.6901 -8.6847 -8.2676 -8.2672 -7.6424 -7.6257 -2.6569 -2.6524 -2.4130 -2.4128 -2.3677 -2.3617 4.0434 4.0614 5.8570 5.8854 5.9292 5.9417 6.2423 6.3028 6.3500 6.3519 6.6165 6.6233 6.9334 6.9385 6.9561 6.9666 7.2255 7.2301 10.9591 10.9751 12.0093 12.0443 12.3040 12.3279 14.1631 14.1793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5080 ( 2436 PWs) bands (ev): -46.2571 -46.2571 -23.9053 -23.9053 -21.8732 -21.8732 -21.8108 -21.8108 -18.9554 -18.9554 -8.7038 -8.7038 -8.2612 -8.2612 -7.3442 -7.3442 -2.6400 -2.6400 -2.4026 -2.4026 -2.3394 -2.3394 3.3945 3.3945 5.7293 5.7293 5.7730 5.7730 6.2172 6.2172 6.3111 6.3111 6.3946 6.3946 6.8147 6.8147 6.8330 6.8330 7.2018 7.2018 11.0057 11.0057 12.6170 12.6170 12.9181 12.9181 14.1380 14.1380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2456 PWs) bands (ev): -46.2595 -46.2595 -23.8794 -23.8776 -21.8434 -21.8396 -21.7597 -21.7586 -18.9777 -18.9774 -8.7001 -8.6942 -8.2833 -8.2826 -8.1395 -8.1284 -2.6865 -2.6819 -2.4317 -2.4301 -2.4157 -2.4121 5.4165 5.4204 5.9846 6.0249 6.1045 6.1095 6.5367 6.5637 6.7393 6.7465 7.0683 7.0687 7.1602 7.1712 7.1787 7.1836 7.4756 7.4863 10.6086 10.6150 11.2141 11.2388 11.3066 11.3316 14.1860 14.1926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2454 PWs) bands (ev): -46.2588 -46.2588 -23.8886 -23.8848 -21.8442 -21.8399 -21.7894 -21.7821 -18.9716 -18.9712 -8.6210 -8.6064 -8.1912 -8.1625 -8.0972 -8.0827 -2.6819 -2.6740 -2.4371 -2.4343 -2.3939 -2.3832 5.2373 5.2792 5.4248 5.4996 5.9677 5.9878 6.1989 6.2266 6.4547 6.4728 6.6891 6.6921 7.1392 7.1529 7.3978 7.4149 7.4781 7.5106 10.9559 11.0450 11.2949 11.3433 11.5056 11.5628 14.5817 14.6005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3387 ( 2451 PWs) bands (ev): -46.2575 -46.2575 -23.9056 -23.9018 -21.8605 -21.8578 -21.8241 -21.8181 -18.9594 -18.9591 -8.5872 -8.5712 -8.1567 -8.1342 -7.6516 -7.6355 -2.6661 -2.6540 -2.4248 -2.4141 -2.3745 -2.3606 4.0187 4.0341 5.1689 5.1852 5.6295 5.6427 5.8451 5.8720 6.1095 6.1354 6.6082 6.6179 6.9352 6.9402 7.2057 7.2459 7.4477 7.4524 11.2787 11.3349 12.0969 12.1355 12.4503 12.4793 14.6796 14.7018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.5080 ( 2458 PWs) bands (ev): -46.2569 -46.2569 -23.9133 -23.9116 -21.8809 -21.8801 -21.8268 -21.8231 -18.9533 -18.9533 -8.5929 -8.5773 -8.1523 -8.1300 -7.3571 -7.3565 -2.6560 -2.6403 -2.4135 -2.3928 -2.3695 -2.3648 3.3866 3.3878 4.9666 4.9686 5.5658 5.5672 5.7240 5.7309 5.9748 6.0161 6.6603 6.6674 6.7278 6.7317 7.1764 7.2168 7.3916 7.3929 11.3245 11.3738 12.6766 12.6950 13.0062 13.0221 14.6673 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 0.3333-0.0000 ( 2462 PWs) bands (ev): -46.2586 -46.2586 -23.8954 -23.8936 -21.8841 -21.8806 -21.7620 -21.7612 -18.9646 -18.9643 -8.6971 -8.6932 -8.2724 -8.2722 -7.7069 -7.6968 -2.6565 -2.6523 -2.4152 -2.4147 -2.3610 -2.3565 4.0372 4.0476 5.6929 5.7159 5.7816 5.7857 6.3431 6.3931 6.4799 6.4962 6.6126 6.6309 6.9237 6.9306 7.1513 7.1550 7.4625 7.4673 10.7016 10.7043 12.2019 12.2257 12.2859 12.3037 14.1828 14.1940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2445 PWs) bands (ev): -46.2577 -46.2577 -23.9043 -23.9004 -21.8863 -21.8816 -21.7901 -21.7833 -18.9607 -18.9604 -8.5869 -8.5712 -8.1458 -8.1223 -7.7160 -7.7054 -2.6654 -2.6544 -2.4256 -2.4167 -2.3698 -2.3571 4.0242 4.0338 5.0323 5.0408 5.6523 5.6733 5.8208 5.8308 6.2301 6.2700 6.6368 6.6514 6.9236 6.9288 7.4094 7.4438 7.4831 7.5031 11.0602 11.1229 12.2078 12.2697 12.3719 12.4369 14.6979 14.7220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3387 ( 2451 PWs) bands (ev): -46.2564 -46.2564 -23.9205 -23.9167 -21.8980 -21.8932 -21.8297 -21.8230 -18.9529 -18.9528 -8.4887 -8.4751 -7.7783 -7.7500 -7.6471 -7.6383 -2.6748 -2.6629 -2.4316 -2.4205 -2.3910 -2.3672 3.8245 3.8285 4.2251 4.2411 4.6492 4.6559 5.5798 5.5967 5.8454 5.8629 6.6843 6.7009 6.9619 6.9643 7.1061 7.1264 7.9625 7.9639 12.0582 12.1435 12.3164 12.3618 12.9758 13.0050 14.9513 14.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.5080 ( 2472 PWs) bands (ev): -46.2560 -46.2560 -23.9279 -23.9261 -21.9092 -21.9084 -21.8389 -21.8368 -18.9490 -18.9490 -8.4660 -8.4546 -7.7638 -7.7439 -7.3797 -7.3781 -2.6772 -2.6640 -2.4349 -2.4337 -2.3876 -2.3755 3.3517 3.3544 4.1665 4.1801 4.2294 4.2294 5.5640 5.5791 5.6257 5.6272 6.8115 6.8344 6.8417 6.8422 7.0460 7.0507 8.0847 8.0854 12.2621 12.3082 12.7572 12.7708 13.4052 13.4149 14.9565 14.9759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2440 PWs) bands (ev): -46.2577 -46.2577 -23.9026 -23.9026 -21.9032 -21.9032 -21.7617 -21.7617 -18.9580 -18.9580 -8.7106 -8.7106 -8.2670 -8.2670 -7.4444 -7.4444 -2.6406 -2.6406 -2.4069 -2.4069 -2.3290 -2.3290 3.3874 3.3874 5.5464 5.5464 5.6261 5.6261 6.3188 6.3188 6.3968 6.3968 6.4364 6.4364 6.8247 6.8247 7.1439 7.1439 7.4519 7.4519 10.7343 10.7343 12.7324 12.7324 12.8261 12.8261 14.1779 14.1779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2462 PWs) bands (ev): -46.2573 -46.2573 -23.9121 -23.9087 -21.9070 -21.9034 -21.7895 -21.7828 -18.9553 -18.9552 -8.5917 -8.5762 -8.1416 -8.1185 -7.4591 -7.4547 -2.6559 -2.6415 -2.4177 -2.3988 -2.3604 -2.3559 3.3822 3.3846 4.8442 4.8584 5.5040 5.5137 5.7304 5.7524 6.1518 6.1945 6.6390 6.6567 6.8077 6.8189 7.3846 7.4103 7.4693 7.4991 11.0888 11.1496 12.7316 12.8048 12.8425 12.9212 14.6985 14.7182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3387 ( 2450 PWs) bands (ev): -46.2559 -46.2559 -23.9279 -23.9245 -21.9184 -21.9137 -21.8294 -21.8227 -18.9497 -18.9496 -8.4649 -8.4545 -7.7049 -7.6769 -7.4818 -7.4672 -2.6773 -2.6649 -2.4362 -2.4305 -2.3848 -2.3778 3.3529 3.3581 3.9946 4.0077 4.4162 4.4379 5.4188 5.4266 5.7717 5.7913 6.7953 6.8179 6.8577 6.8709 7.1045 7.1187 8.1064 8.1072 12.1494 12.2074 12.8056 12.8272 13.3349 13.3639 14.9688 14.9908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5080 ( 2460 PWs) bands (ev): -46.2554 -46.2554 -23.9344 -23.9344 -21.9270 -21.9270 -21.8396 -21.8396 -18.9469 -18.9469 -8.4258 -8.4258 -7.5242 -7.5242 -7.3742 -7.3742 -2.6846 -2.6846 -2.4562 -2.4562 -2.3767 -2.3767 3.2389 3.2389 3.6211 3.6211 3.9586 3.9586 5.3897 5.3897 5.5716 5.5716 6.9001 6.9001 6.9223 6.9223 6.9684 6.9684 8.3090 8.3090 12.7593 12.7593 12.8425 12.8425 13.7092 13.7092 14.9726 14.9726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2456 PWs) bands (ev): -46.2595 -46.2595 -23.8794 -23.8776 -21.8434 -21.8396 -21.7597 -21.7586 -18.9777 -18.9774 -8.7002 -8.6942 -8.2833 -8.2826 -8.1394 -8.1284 -2.6865 -2.6819 -2.4317 -2.4301 -2.4157 -2.4121 5.4165 5.4204 5.9846 6.0249 6.1045 6.1095 6.5367 6.5637 6.7393 6.7465 7.0683 7.0687 7.1602 7.1712 7.1787 7.1836 7.4756 7.4863 10.6086 10.6150 11.2141 11.2388 11.3066 11.3316 14.1860 14.1926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2454 PWs) bands (ev): -46.2588 -46.2588 -23.8886 -23.8848 -21.8442 -21.8399 -21.7894 -21.7821 -18.9716 -18.9712 -8.6210 -8.6064 -8.1912 -8.1625 -8.0972 -8.0827 -2.6819 -2.6740 -2.4371 -2.4343 -2.3939 -2.3832 5.2373 5.2792 5.4248 5.4996 5.9677 5.9878 6.1989 6.2266 6.4547 6.4728 6.6891 6.6920 7.1392 7.1529 7.3978 7.4149 7.4781 7.5106 10.9559 11.0450 11.2949 11.3433 11.5056 11.5628 14.5817 14.6005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3387 ( 2451 PWs) bands (ev): -46.2575 -46.2575 -23.9056 -23.9018 -21.8605 -21.8578 -21.8241 -21.8181 -18.9594 -18.9591 -8.5872 -8.5712 -8.1567 -8.1342 -7.6516 -7.6355 -2.6661 -2.6540 -2.4248 -2.4141 -2.3745 -2.3606 4.0187 4.0341 5.1689 5.1852 5.6295 5.6427 5.8451 5.8720 6.1095 6.1354 6.6082 6.6179 6.9352 6.9402 7.2057 7.2458 7.4477 7.4524 11.2787 11.3349 12.0969 12.1355 12.4503 12.4793 14.6796 14.7018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0008-0.5080 ( 2458 PWs) bands (ev): -46.2569 -46.2569 -23.9133 -23.9116 -21.8809 -21.8801 -21.8268 -21.8231 -18.9533 -18.9533 -8.5929 -8.5773 -8.1522 -8.1300 -7.3571 -7.3565 -2.6560 -2.6403 -2.4135 -2.3928 -2.3695 -2.3648 3.3866 3.3878 4.9666 4.9686 5.5658 5.5673 5.7240 5.7308 5.9748 6.0161 6.6603 6.6674 6.7277 6.7316 7.1764 7.2168 7.3916 7.3929 11.3245 11.3738 12.6766 12.6950 13.0062 13.0221 14.6673 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 = 0.1667 0.1675-0.0000 ( 2450 PWs) bands (ev): -46.2589 -46.2589 -23.8880 -23.8843 -21.8614 -21.8535 -21.7666 -21.7643 -18.9722 -18.9717 -8.6244 -8.6216 -8.1892 -8.1659 -8.1241 -8.0870 -2.6795 -2.6718 -2.4337 -2.4303 -2.3914 -2.3860 5.0497 5.0817 5.4418 5.5321 5.9569 5.9577 6.3517 6.3909 6.5247 6.5277 7.0982 7.1147 7.1254 7.1306 7.1657 7.1670 7.3173 7.3301 10.9965 11.0116 11.3930 11.4188 11.4978 11.5592 14.6443 14.6544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1675 0.1693 ( 2447 PWs) bands (ev): -46.2582 -46.2582 -23.8967 -23.8917 -21.8608 -21.8528 -21.7968 -21.7893 -18.9668 -18.9663 -8.4942 -8.4807 -8.1253 -8.0917 -8.0722 -8.0665 -2.6884 -2.6763 -2.4547 -2.4522 -2.3669 -2.3534 5.0319 5.0782 5.2312 5.2666 5.3941 5.4604 6.0136 6.0446 6.2166 6.2706 6.5882 6.6356 7.2989 7.3169 7.3542 7.3621 7.4600 7.4672 11.2260 11.3316 11.5591 11.5944 11.6244 11.6875 15.5976 15.6259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1675 0.3387 ( 2457 PWs) bands (ev): -46.2570 -46.2570 -23.9133 -23.9084 -21.8670 -21.8638 -21.8402 -21.8327 -18.9562 -18.9559 -8.4240 -8.3996 -8.1004 -8.0622 -7.6538 -7.6387 -2.6936 -2.6711 -2.4628 -2.4501 -2.3650 -2.3460 4.0098 4.0252 4.9457 4.9699 5.1944 5.2280 5.5631 5.5844 5.6478 5.7048 6.4596 6.5101 7.2554 7.2693 7.3420 7.3430 7.5172 7.5228 11.4583 11.5449 12.2676 12.3100 12.5240 12.5641 15.5848 15.6106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1675-0.5080 ( 2452 PWs) bands (ev): -46.2563 -46.2563 -23.9212 -23.9177 -21.8849 -21.8835 -21.8462 -21.8391 -18.9508 -18.9508 -8.4256 -8.4002 -8.0910 -8.0530 -7.3634 -7.3623 -2.6922 -2.6604 -2.4496 -2.4279 -2.3826 -2.3719 3.3830 3.3854 4.8087 4.8115 5.2010 5.2218 5.2769 5.2840 5.5422 5.6273 6.4567 6.5077 7.2458 7.2647 7.2665 7.2679 7.4849 7.4899 11.5064 11.5866 12.7875 12.8239 13.0512 13.0835 15.5582 15.5827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2441 PWs) bands (ev): -46.2577 -46.2577 -23.9036 -23.8999 -21.8982 -21.8903 -21.7724 -21.7703 -18.9613 -18.9609 -8.5911 -8.5876 -8.1499 -8.1472 -7.7181 -7.7080 -2.6592 -2.6533 -2.4178 -2.4152 -2.3626 -2.3584 3.9597 3.9636 5.0265 5.0411 5.6895 5.6966 5.9125 5.9147 6.2347 6.2432 6.8133 6.8216 7.0957 7.0965 7.1368 7.1373 7.3628 7.3668 11.2219 11.2263 12.2488 12.2625 12.3536 12.4048 14.8020 14.8158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2452 PWs) bands (ev): -46.2572 -46.2572 -23.9121 -23.9070 -21.8982 -21.8901 -21.8017 -21.7946 -18.9574 -18.9571 -8.4179 -8.4059 -8.0807 -8.0615 -7.7189 -7.7082 -2.6875 -2.6741 -2.4561 -2.4515 -2.3587 -2.3445 3.9599 3.9642 4.9648 4.9828 5.0725 5.0793 5.6520 5.6724 5.8775 5.9449 6.4468 6.4903 7.2627 7.2738 7.3444 7.3548 7.5061 7.5092 11.4860 11.5386 12.3051 12.3721 12.4093 12.4846 15.6289 15.6593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3387 ( 2452 PWs) bands (ev): -46.2559 -46.2559 -23.9281 -23.9230 -21.9028 -21.8961 -21.8479 -21.8406 -18.9498 -18.9497 -8.2645 -8.2554 -7.7666 -7.7408 -7.6345 -7.6262 -2.7256 -2.7036 -2.4967 -2.4898 -2.3940 -2.3696 3.8273 3.8323 4.1763 4.1893 4.6273 4.6405 5.1379 5.1583 5.4446 5.4593 6.1684 6.1920 7.3073 7.3117 7.4073 7.4109 7.9601 7.9620 12.2314 12.3255 12.4956 12.5434 12.9991 13.0299 16.0560 16.0880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3341-0.5080 ( 2454 PWs) bands (ev): -46.2553 -46.2553 -23.9356 -23.9320 -21.9106 -21.9083 -21.8607 -21.8572 -18.9460 -18.9460 -8.2382 -8.2328 -7.7433 -7.7251 -7.3706 -7.3692 -2.7395 -2.7088 -2.5016 -2.4952 -2.4292 -2.4042 3.3529 3.3567 4.1088 4.1221 4.3105 4.3107 5.1503 5.1627 5.1850 5.1876 6.1652 6.1787 7.3212 7.3252 7.3945 7.3960 8.0879 8.0891 12.3721 12.4403 12.9251 12.9465 13.4191 13.4352 16.0569 16.0868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2444 PWs) bands (ev): -46.2572 -46.2572 -23.9107 -23.9088 -21.9158 -21.9116 -21.7730 -21.7720 -18.9559 -18.9558 -8.5977 -8.5911 -8.1462 -8.1458 -7.4591 -7.4572 -2.6456 -2.6448 -2.4042 -2.4039 -2.3547 -2.3542 3.3840 3.3860 4.8385 4.8474 5.5559 5.5626 5.7219 5.7445 6.1289 6.1366 6.7149 6.7283 7.0802 7.0851 7.1261 7.1271 7.3493 7.3494 11.2705 11.2709 12.7535 12.7543 12.8857 12.9180 14.8300 14.8446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2453 PWs) bands (ev): -46.2567 -46.2567 -23.9193 -23.9154 -21.9165 -21.9116 -21.8021 -21.7952 -18.9529 -18.9527 -8.4211 -8.4045 -8.0722 -8.0537 -7.4650 -7.4596 -2.6835 -2.6684 -2.4406 -2.4262 -2.3777 -2.3693 3.3840 3.3866 4.7647 4.7773 4.9668 4.9771 5.5420 5.5820 5.7322 5.8200 6.4252 6.4680 7.2331 7.2391 7.3106 7.3199 7.5088 7.5128 11.5323 11.5802 12.8022 12.8620 12.9108 12.9765 15.6027 15.6302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3387 ( 2443 PWs) bands (ev): -46.2552 -46.2552 -23.9350 -23.9310 -21.9224 -21.9173 -21.8475 -21.8404 -18.9466 -18.9466 -8.2439 -8.2296 -7.6864 -7.6592 -7.4717 -7.4552 -2.7335 -2.7157 -2.4982 -2.4869 -2.4287 -2.4106 3.3636 3.3678 4.0142 4.0284 4.4504 4.4697 5.0064 5.0143 5.3797 5.3996 6.0715 6.0963 7.3242 7.3285 7.4023 7.4072 8.1109 8.1119 12.3976 12.4484 12.9269 12.9589 13.3600 13.3884 16.0298 16.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4992-0.5080 ( 2454 PWs) bands (ev): -46.2547 -46.2547 -23.9421 -23.9402 -21.9290 -21.9271 -21.8610 -21.8598 -18.9435 -18.9435 -8.2054 -8.1951 -7.5085 -7.5013 -7.3578 -7.3565 -2.7525 -2.7352 -2.5156 -2.5124 -2.4638 -2.4426 3.2425 3.2429 3.6152 3.6164 4.1043 4.1051 5.0184 5.0251 5.1774 5.1781 6.0410 6.0530 7.3592 7.3600 7.4225 7.4229 8.3170 8.3173 12.9000 12.9320 12.9900 12.9943 13.7323 13.7356 16.0179 16.0386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3325 0.0000 ( 2439 PWs) bands (ev): -46.2577 -46.2577 -23.9018 -23.9017 -21.8941 -21.8938 -21.7716 -21.7715 -18.9614 -18.9613 -8.5929 -8.5865 -8.1500 -8.1488 -7.7160 -7.7071 -2.6577 -2.6560 -2.4157 -2.4149 -2.3666 -2.3654 4.0754 4.0863 5.0542 5.0704 5.6574 5.6931 5.7365 5.7366 6.1994 6.2045 6.7944 6.8089 7.1146 7.1222 7.1363 7.1394 7.3972 7.3984 11.2552 11.2585 12.2447 12.2534 12.4356 12.4426 14.8166 14.8244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3325 0.1693 ( 2454 PWs) bands (ev): -46.2572 -46.2572 -23.9112 -23.9078 -21.8950 -21.8926 -21.8019 -21.7950 -18.9576 -18.9575 -8.4214 -8.4052 -8.0806 -8.0619 -7.7169 -7.7076 -2.6862 -2.6758 -2.4560 -2.4497 -2.3594 -2.3516 4.0638 4.0740 4.9389 4.9483 5.1236 5.1373 5.6193 5.6477 5.7455 5.8264 6.4021 6.4464 7.2456 7.2594 7.3318 7.3455 7.5537 7.5569 11.5036 11.5551 12.3299 12.3864 12.4721 12.5311 15.6108 15.6313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3325 0.3387 ( 2452 PWs) bands (ev): -46.2559 -46.2559 -23.9272 -23.9238 -21.9009 -21.8970 -21.8483 -21.8410 -18.9499 -18.9498 -8.2732 -8.2552 -7.7648 -7.7370 -7.6342 -7.6257 -2.7189 -2.7092 -2.4945 -2.4886 -2.3889 -2.3808 3.8373 3.8400 4.2371 4.2505 4.6978 4.7094 5.1522 5.1657 5.3937 5.4101 6.0144 6.0417 7.2713 7.2758 7.4305 7.4342 7.9666 7.9680 12.3109 12.3947 12.5172 12.5750 13.0115 13.0395 15.9902 16.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3325-0.5080 ( 2456 PWs) bands (ev): -46.2553 -46.2553 -23.9338 -23.9337 -21.9091 -21.9090 -21.8593 -21.8593 -18.9460 -18.9460 -8.2491 -8.2325 -7.7421 -7.7225 -7.3685 -7.3670 -2.7253 -2.7225 -2.4948 -2.4937 -2.4229 -2.4207 3.3490 3.3507 4.1936 4.2051 4.3486 4.3495 5.1438 5.1467 5.1957 5.2085 5.9901 6.0131 7.2994 7.3029 7.3985 7.3990 8.0904 8.0910 12.5208 12.5213 12.9237 12.9286 13.4487 13.4534 15.9904 15.9970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2448 PWs) bands (ev): -46.2589 -46.2589 -23.8861 -23.8861 -21.8570 -21.8570 -21.7657 -21.7657 -18.9722 -18.9722 -8.6239 -8.6239 -8.1830 -8.1830 -8.0988 -8.0988 -2.6764 -2.6764 -2.4311 -2.4311 -2.3928 -2.3928 5.3761 5.3761 5.4997 5.4997 5.9489 5.9489 6.0010 6.0010 6.4865 6.4865 7.0318 7.0318 7.1495 7.1495 7.1614 7.1614 7.3892 7.3892 11.1237 11.1237 11.3166 11.3166 11.6378 11.6378 14.6733 14.6733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -46.2583 -46.2583 -23.8959 -23.8925 -21.8572 -21.8554 -21.7971 -21.7899 -18.9670 -18.9667 -8.4939 -8.4872 -8.1132 -8.0977 -8.0699 -8.0689 -2.6857 -2.6798 -2.4531 -2.4528 -2.3663 -2.3598 5.1510 5.1993 5.3264 5.4060 5.4764 5.4894 5.9849 6.0207 6.0351 6.0365 6.4592 6.5081 7.2077 7.2079 7.3810 7.3907 7.5107 7.5131 11.3187 11.4177 11.5695 11.5724 11.6969 11.7523 15.5267 15.5340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3387 ( 2451 PWs) bands (ev): -46.2569 -46.2569 -23.9125 -23.9091 -21.8654 -21.8636 -21.8409 -21.8337 -18.9563 -18.9560 -8.4214 -8.4161 -8.0768 -8.0757 -7.6527 -7.6375 -2.6854 -2.6801 -2.4561 -2.4553 -2.3607 -2.3538 3.9917 4.0033 5.0955 5.1202 5.3353 5.3363 5.5874 5.6068 5.6670 5.6729 6.1756 6.1916 7.1622 7.1629 7.3464 7.3501 7.5292 7.5311 11.6749 11.7071 12.2678 12.2821 12.5479 12.5633 15.4907 15.5012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1659-0.5080 ( 2454 PWs) bands (ev): -46.2563 -46.2563 -23.9194 -23.9194 -21.8838 -21.8838 -21.8430 -21.8430 -18.9508 -18.9508 -8.4207 -8.4207 -8.0670 -8.0670 -7.3607 -7.3607 -2.6777 -2.6777 -2.4363 -2.4363 -2.3799 -2.3799 3.3796 3.3796 4.9111 4.9111 5.1769 5.1769 5.5012 5.5013 5.5777 5.5777 6.1938 6.1938 7.1404 7.1404 7.2766 7.2766 7.4838 7.4838 11.7447 11.7447 12.7855 12.7855 13.0986 13.0986 15.4567 15.4567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0016-0.0000 ( 2462 PWs) bands (ev): -46.2586 -46.2586 -23.8954 -23.8936 -21.8841 -21.8806 -21.7620 -21.7612 -18.9646 -18.9643 -8.6971 -8.6932 -8.2724 -8.2722 -7.7069 -7.6968 -2.6565 -2.6523 -2.4152 -2.4147 -2.3610 -2.3565 4.0372 4.0476 5.6929 5.7159 5.7816 5.7857 6.3431 6.3931 6.4799 6.4962 6.6126 6.6309 6.9237 6.9306 7.1513 7.1550 7.4625 7.4673 10.7016 10.7043 12.2020 12.2257 12.2859 12.3037 14.1828 14.1940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0016 0.1693 ( 2445 PWs) bands (ev): -46.2577 -46.2577 -23.9043 -23.9004 -21.8863 -21.8816 -21.7901 -21.7833 -18.9607 -18.9604 -8.5869 -8.5712 -8.1458 -8.1223 -7.7160 -7.7054 -2.6654 -2.6544 -2.4256 -2.4167 -2.3698 -2.3571 4.0242 4.0338 5.0323 5.0408 5.6523 5.6733 5.8208 5.8308 6.2301 6.2700 6.6368 6.6514 6.9236 6.9288 7.4094 7.4438 7.4831 7.5031 11.0602 11.1229 12.2078 12.2697 12.3719 12.4369 14.6979 14.7220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0016 0.3387 ( 2451 PWs) bands (ev): -46.2564 -46.2564 -23.9205 -23.9167 -21.8980 -21.8932 -21.8297 -21.8230 -18.9529 -18.9528 -8.4887 -8.4751 -7.7783 -7.7500 -7.6471 -7.6383 -2.6748 -2.6629 -2.4316 -2.4205 -2.3910 -2.3672 3.8245 3.8285 4.2251 4.2411 4.6493 4.6560 5.5799 5.5967 5.8454 5.8629 6.6843 6.7009 6.9619 6.9643 7.1061 7.1264 7.9625 7.9639 12.0582 12.1435 12.3165 12.3618 12.9758 13.0050 14.9513 14.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0016-0.5080 ( 2472 PWs) bands (ev): -46.2560 -46.2560 -23.9279 -23.9261 -21.9091 -21.9084 -21.8389 -21.8368 -18.9490 -18.9490 -8.4660 -8.4546 -7.7637 -7.7439 -7.3797 -7.3781 -2.6772 -2.6640 -2.4349 -2.4337 -2.3876 -2.3755 3.3517 3.3544 4.1665 4.1801 4.2294 4.2294 5.5641 5.5791 5.6257 5.6272 6.8115 6.8344 6.8417 6.8422 7.0460 7.0507 8.0847 8.0854 12.2621 12.3082 12.7572 12.7708 13.4052 13.4149 14.9565 14.9759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2441 PWs) bands (ev): -46.2577 -46.2577 -23.9036 -23.8999 -21.8982 -21.8903 -21.7724 -21.7703 -18.9613 -18.9609 -8.5911 -8.5876 -8.1499 -8.1472 -7.7180 -7.7079 -2.6592 -2.6533 -2.4178 -2.4152 -2.3626 -2.3584 3.9597 3.9636 5.0265 5.0411 5.6895 5.6966 5.9125 5.9147 6.2347 6.2432 6.8133 6.8216 7.0957 7.0965 7.1368 7.1372 7.3628 7.3668 11.2219 11.2263 12.2488 12.2625 12.3536 12.4048 14.8020 14.8158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2452 PWs) bands (ev): -46.2572 -46.2572 -23.9121 -23.9070 -21.8982 -21.8901 -21.8018 -21.7946 -18.9574 -18.9571 -8.4179 -8.4059 -8.0807 -8.0615 -7.7189 -7.7082 -2.6875 -2.6741 -2.4561 -2.4515 -2.3587 -2.3445 3.9599 3.9642 4.9648 4.9828 5.0725 5.0793 5.6520 5.6724 5.8775 5.9449 6.4467 6.4903 7.2627 7.2738 7.3444 7.3548 7.5061 7.5092 11.4860 11.5386 12.3051 12.3721 12.4093 12.4846 15.6289 15.6592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3387 ( 2452 PWs) bands (ev): -46.2559 -46.2559 -23.9281 -23.9230 -21.9028 -21.8961 -21.8479 -21.8406 -18.9498 -18.9497 -8.2645 -8.2554 -7.7666 -7.7408 -7.6345 -7.6262 -2.7256 -2.7036 -2.4967 -2.4898 -2.3940 -2.3696 3.8273 3.8323 4.1763 4.1893 4.6273 4.6405 5.1379 5.1583 5.4446 5.4593 6.1683 6.1920 7.3073 7.3117 7.4073 7.4109 7.9601 7.9620 12.2314 12.3255 12.4956 12.5434 12.9991 13.0299 16.0559 16.0880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1682-0.5080 ( 2454 PWs) bands (ev): -46.2553 -46.2553 -23.9356 -23.9320 -21.9106 -21.9083 -21.8607 -21.8572 -18.9460 -18.9460 -8.2382 -8.2328 -7.7433 -7.7251 -7.3706 -7.3692 -2.7395 -2.7088 -2.5016 -2.4952 -2.4292 -2.4042 3.3529 3.3567 4.1088 4.1221 4.3105 4.3107 5.1503 5.1627 5.1850 5.1876 6.1652 6.1787 7.3212 7.3252 7.3945 7.3960 8.0879 8.0891 12.3721 12.4403 12.9251 12.9465 13.4191 13.4352 16.0569 16.0868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2448 PWs) bands (ev): -46.2567 -46.2567 -23.9186 -23.9148 -21.9278 -21.9193 -21.7851 -21.7826 -18.9548 -18.9545 -8.4974 -8.4924 -7.7873 -7.7840 -7.6996 -7.6909 -2.6610 -2.6572 -2.4181 -2.4139 -2.3709 -2.3707 3.7041 3.7098 4.2209 4.2389 4.8372 4.8390 5.5215 5.5333 5.8460 5.8593 6.8913 6.8999 6.9997 7.0027 7.1108 7.1116 7.8200 7.8217 12.1257 12.1440 12.3853 12.4074 12.9176 12.9603 15.2177 15.2221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2454 PWs) bands (ev): -46.2562 -46.2562 -23.9268 -23.9217 -21.9264 -21.9178 -21.8157 -21.8083 -18.9511 -18.9508 -8.2613 -8.2466 -7.7726 -7.7672 -7.6847 -7.6761 -2.7163 -2.6999 -2.4901 -2.4819 -2.3857 -2.3702 3.7379 3.7409 4.2110 4.2242 4.7910 4.8033 5.0977 5.1145 5.3698 5.3796 6.2649 6.2741 7.3895 7.4002 7.4562 7.4655 7.8253 7.8272 12.2894 12.3688 12.4646 12.5326 12.9492 12.9947 16.2741 16.2986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3387 ( 2446 PWs) bands (ev): -46.2547 -46.2547 -23.9423 -23.9372 -21.9246 -21.9162 -21.8693 -21.8612 -18.9436 -18.9435 -7.8608 -7.8392 -7.6822 -7.6686 -7.5961 -7.5865 -2.8008 -2.7771 -2.5733 -2.5706 -2.4728 -2.4458 3.7779 3.7946 3.8717 3.8900 4.3835 4.3951 4.7916 4.7952 5.0320 5.0546 5.1486 5.1658 7.7720 7.7764 7.8794 7.8853 7.9937 7.9987 12.7930 12.8962 13.0118 13.0391 13.1481 13.1810 17.2159 17.2342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3349-0.5080 ( 2428 PWs) bands (ev): -46.2538 -46.2538 -23.9496 -23.9459 -21.9253 -21.9190 -21.8884 -21.8881 -18.9398 -18.9398 -7.8066 -7.7931 -7.6484 -7.6461 -7.3472 -7.3469 -2.8362 -2.8033 -2.6007 -2.5955 -2.5377 -2.5090 3.3397 3.3447 3.8409 3.8536 4.4200 4.4205 4.4931 4.4960 4.7665 4.7691 5.1481 5.1484 7.7892 7.7916 8.0250 8.0310 8.1330 8.1390 12.9768 13.0309 13.3011 13.3364 13.5321 13.5611 17.1223 17.1407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4984 0.0000 ( 2448 PWs) bands (ev): -46.2562 -46.2562 -23.9253 -23.9233 -21.9421 -21.9378 -21.7881 -21.7869 -18.9516 -18.9515 -8.4756 -8.4718 -7.7627 -7.7574 -7.4824 -7.4780 -2.6596 -2.6594 -2.4197 -2.4195 -2.3747 -2.3747 3.3642 3.3681 4.0225 4.0284 4.4169 4.4342 5.4336 5.4417 5.6935 5.7026 6.8931 6.9048 7.0099 7.0193 7.1036 7.1038 7.9634 7.9635 12.2730 12.2747 12.7849 12.7876 13.3194 13.3400 15.3192 15.3222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4984 0.1693 ( 2442 PWs) bands (ev): -46.2555 -46.2555 -23.9337 -23.9297 -21.9409 -21.9364 -21.8190 -21.8121 -18.9479 -18.9478 -8.2376 -8.2205 -7.7405 -7.7339 -7.4717 -7.4643 -2.7261 -2.7073 -2.4896 -2.4797 -2.4233 -2.4065 3.3733 3.3763 4.0542 4.0611 4.4492 4.4658 4.9814 4.9901 5.2682 5.2765 6.2461 6.2592 7.4090 7.4179 7.4619 7.4699 7.9714 7.9719 12.4106 12.4523 12.8847 12.9116 13.3487 13.3734 16.3586 16.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4984 0.3387 ( 2441 PWs) bands (ev): -46.2541 -46.2541 -23.9490 -23.9450 -21.9395 -21.9348 -21.8725 -21.8649 -18.9405 -18.9405 -7.8013 -7.7688 -7.6156 -7.5990 -7.4457 -7.4281 -2.8287 -2.8077 -2.5956 -2.5845 -2.5377 -2.5141 3.3719 3.3746 3.8510 3.8604 4.3094 4.3161 4.6647 4.6784 4.7650 4.7722 5.0674 5.0716 7.9096 7.9118 7.9434 7.9452 8.1278 8.1298 12.9652 13.0154 13.3464 13.3865 13.4446 13.4969 17.2350 17.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4984-0.5080 ( 2432 PWs) bands (ev): -46.2533 -46.2533 -23.9558 -23.9539 -21.9401 -21.9365 -21.8927 -21.8922 -18.9368 -18.9368 -7.7326 -7.7101 -7.4651 -7.4448 -7.3224 -7.3199 -2.8712 -2.8529 -2.6310 -2.6253 -2.6111 -2.5863 3.2496 3.2502 3.5266 3.5283 4.3420 4.3458 4.3868 4.3871 4.7210 4.7219 4.8315 4.8427 7.9638 7.9639 8.0822 8.0830 8.3336 8.3345 13.3555 13.3718 13.4425 13.4434 13.8028 13.8091 17.0029 17.0242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2452 PWs) bands (ev): -46.2568 -46.2568 -23.9166 -23.9166 -21.9232 -21.9232 -21.7840 -21.7840 -18.9549 -18.9549 -8.4950 -8.4950 -7.7928 -7.7928 -7.6876 -7.6876 -2.6600 -2.6600 -2.4167 -2.4167 -2.3751 -2.3751 3.9636 3.9636 4.2080 4.2080 4.5596 4.5596 5.5749 5.5749 5.7982 5.7982 6.8376 6.8376 7.0634 7.0634 7.1098 7.1098 7.8499 7.8499 12.2265 12.2265 12.3252 12.3252 12.9593 12.9593 15.2550 15.2550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2446 PWs) bands (ev): -46.2561 -46.2561 -23.9259 -23.9224 -21.9224 -21.9212 -21.8156 -21.8088 -18.9512 -18.9511 -8.2610 -8.2477 -7.7803 -7.7750 -7.6727 -7.6724 -2.7158 -2.7023 -2.4871 -2.4864 -2.3864 -2.3731 3.9689 3.9699 4.2015 4.2015 4.5554 4.5672 5.0961 5.1092 5.3653 5.3661 6.2601 6.2625 7.3629 7.3641 7.4763 7.4775 7.8631 7.8640 12.3045 12.3695 12.5029 12.5078 12.9912 13.0103 16.3204 16.3430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3387 ( 2454 PWs) bands (ev): -46.2548 -46.2548 -23.9415 -23.9380 -21.9211 -21.9190 -21.8694 -21.8617 -18.9437 -18.9436 -7.8669 -7.8527 -7.6706 -7.6664 -7.5901 -7.5893 -2.7953 -2.7825 -2.5722 -2.5711 -2.4660 -2.4539 3.8211 3.8233 3.9864 3.9865 4.4017 4.4026 4.8470 4.8481 4.8652 4.8822 5.0753 5.0862 7.7615 7.7630 7.8660 7.8678 8.0300 8.0313 12.8061 12.8896 13.0419 13.0739 13.1753 13.1973 17.3640 17.3829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3318-0.5080 ( 2430 PWs) bands (ev): -46.2538 -46.2538 -23.9477 -23.9477 -21.9216 -21.9216 -21.8887 -21.8887 -18.9398 -18.9398 -7.8131 -7.8131 -7.6382 -7.6382 -7.3446 -7.3446 -2.8198 -2.8198 -2.5944 -2.5944 -2.5264 -2.5264 3.3329 3.3329 3.9953 3.9953 4.4807 4.4807 4.5379 4.5379 4.6535 4.6535 4.9837 4.9837 7.7853 7.7853 8.0201 8.0201 8.1484 8.1484 13.0554 13.0554 13.2855 13.2855 13.6020 13.6020 17.1687 17.1687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2439 PWs) bands (ev): -46.2577 -46.2577 -23.9018 -23.9017 -21.8941 -21.8938 -21.7716 -21.7715 -18.9614 -18.9613 -8.5929 -8.5865 -8.1500 -8.1488 -7.7159 -7.7070 -2.6577 -2.6560 -2.4157 -2.4149 -2.3666 -2.3654 4.0754 4.0863 5.0542 5.0704 5.6573 5.6931 5.7365 5.7366 6.1994 6.2045 6.7944 6.8089 7.1146 7.1222 7.1363 7.1394 7.3972 7.3984 11.2552 11.2585 12.2447 12.2534 12.4356 12.4426 14.8166 14.8244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2454 PWs) bands (ev): -46.2572 -46.2572 -23.9112 -23.9078 -21.8950 -21.8926 -21.8019 -21.7950 -18.9576 -18.9575 -8.4214 -8.4052 -8.0806 -8.0619 -7.7169 -7.7076 -2.6862 -2.6758 -2.4560 -2.4497 -2.3594 -2.3516 4.0638 4.0741 4.9389 4.9483 5.1236 5.1373 5.6193 5.6477 5.7455 5.8264 6.4021 6.4464 7.2456 7.2594 7.3318 7.3455 7.5537 7.5569 11.5036 11.5551 12.3299 12.3864 12.4721 12.5311 15.6108 15.6313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3387 ( 2452 PWs) bands (ev): -46.2559 -46.2559 -23.9272 -23.9238 -21.9009 -21.8970 -21.8483 -21.8410 -18.9499 -18.9498 -8.2732 -8.2552 -7.7648 -7.7370 -7.6342 -7.6257 -2.7189 -2.7092 -2.4945 -2.4886 -2.3889 -2.3808 3.8373 3.8400 4.2371 4.2505 4.6978 4.7094 5.1522 5.1657 5.3937 5.4100 6.0144 6.0416 7.2713 7.2758 7.4305 7.4342 7.9666 7.9680 12.3109 12.3947 12.5172 12.5750 13.0115 13.0395 15.9902 16.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1651-0.5080 ( 2456 PWs) bands (ev): -46.2553 -46.2553 -23.9338 -23.9337 -21.9091 -21.9090 -21.8593 -21.8593 -18.9460 -18.9460 -8.2491 -8.2325 -7.7421 -7.7225 -7.3685 -7.3670 -2.7253 -2.7225 -2.4948 -2.4937 -2.4229 -2.4207 3.3490 3.3507 4.1937 4.2051 4.3486 4.3495 5.1438 5.1467 5.1957 5.2085 5.9901 6.0131 7.2994 7.3029 7.3985 7.3990 8.0904 8.0910 12.5208 12.5213 12.9237 12.9286 13.4487 13.4534 15.9904 15.9970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0024 0.0000 ( 2440 PWs) bands (ev): -46.2577 -46.2577 -23.9026 -23.9026 -21.9032 -21.9032 -21.7617 -21.7617 -18.9580 -18.9580 -8.7106 -8.7106 -8.2670 -8.2670 -7.4444 -7.4444 -2.6406 -2.6406 -2.4069 -2.4069 -2.3290 -2.3290 3.3874 3.3874 5.5464 5.5464 5.6261 5.6261 6.3188 6.3188 6.3968 6.3968 6.4364 6.4364 6.8247 6.8247 7.1439 7.1439 7.4519 7.4519 10.7343 10.7343 12.7324 12.7324 12.8261 12.8261 14.1779 14.1779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0024 0.1693 ( 2462 PWs) bands (ev): -46.2573 -46.2573 -23.9121 -23.9087 -21.9070 -21.9034 -21.7895 -21.7828 -18.9553 -18.9552 -8.5918 -8.5762 -8.1416 -8.1185 -7.4591 -7.4547 -2.6559 -2.6415 -2.4177 -2.3988 -2.3604 -2.3559 3.3822 3.3846 4.8442 4.8584 5.5040 5.5137 5.7304 5.7525 6.1518 6.1945 6.6390 6.6566 6.8077 6.8189 7.3846 7.4103 7.4693 7.4991 11.0888 11.1496 12.7316 12.8048 12.8425 12.9212 14.6985 14.7182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0024 0.3387 ( 2450 PWs) bands (ev): -46.2559 -46.2559 -23.9279 -23.9245 -21.9184 -21.9137 -21.8294 -21.8227 -18.9497 -18.9496 -8.4650 -8.4545 -7.7049 -7.6769 -7.4818 -7.4671 -2.6773 -2.6649 -2.4362 -2.4305 -2.3848 -2.3778 3.3530 3.3581 3.9946 4.0077 4.4162 4.4379 5.4188 5.4266 5.7717 5.7913 6.7953 6.8179 6.8577 6.8709 7.1044 7.1187 8.1064 8.1072 12.1494 12.2074 12.8056 12.8272 13.3349 13.3639 14.9688 14.9908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0024-0.5080 ( 2460 PWs) bands (ev): -46.2554 -46.2554 -23.9344 -23.9344 -21.9270 -21.9270 -21.8396 -21.8396 -18.9469 -18.9469 -8.4258 -8.4258 -7.5242 -7.5242 -7.3742 -7.3742 -2.6846 -2.6846 -2.4562 -2.4562 -2.3767 -2.3767 3.2389 3.2389 3.6211 3.6211 3.9586 3.9586 5.3897 5.3897 5.5716 5.5716 6.9001 6.9001 6.9223 6.9223 6.9684 6.9684 8.3090 8.3090 12.7593 12.7593 12.8425 12.8425 13.7092 13.7092 14.9726 14.9726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1643 0.0000 ( 2444 PWs) bands (ev): -46.2572 -46.2572 -23.9107 -23.9088 -21.9158 -21.9116 -21.7730 -21.7720 -18.9559 -18.9558 -8.5977 -8.5911 -8.1462 -8.1458 -7.4591 -7.4572 -2.6456 -2.6448 -2.4042 -2.4039 -2.3547 -2.3542 3.3840 3.3860 4.8385 4.8474 5.5559 5.5626 5.7219 5.7445 6.1289 6.1366 6.7149 6.7283 7.0801 7.0851 7.1261 7.1271 7.3493 7.3494 11.2705 11.2709 12.7535 12.7543 12.8857 12.9180 14.8300 14.8446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1643 0.1693 ( 2453 PWs) bands (ev): -46.2567 -46.2567 -23.9193 -23.9154 -21.9165 -21.9116 -21.8021 -21.7952 -18.9529 -18.9527 -8.4211 -8.4045 -8.0722 -8.0537 -7.4650 -7.4596 -2.6835 -2.6684 -2.4406 -2.4262 -2.3777 -2.3693 3.3840 3.3866 4.7647 4.7773 4.9668 4.9771 5.5420 5.5820 5.7322 5.8200 6.4252 6.4680 7.2331 7.2391 7.3106 7.3199 7.5088 7.5128 11.5323 11.5802 12.8022 12.8620 12.9108 12.9765 15.6027 15.6302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1643 0.3387 ( 2443 PWs) bands (ev): -46.2552 -46.2552 -23.9350 -23.9310 -21.9224 -21.9173 -21.8475 -21.8404 -18.9466 -18.9466 -8.2439 -8.2296 -7.6864 -7.6592 -7.4717 -7.4552 -2.7335 -2.7157 -2.4982 -2.4869 -2.4287 -2.4106 3.3636 3.3679 4.0142 4.0284 4.4504 4.4697 5.0064 5.0143 5.3797 5.3996 6.0714 6.0963 7.3242 7.3285 7.4022 7.4072 8.1109 8.1119 12.3976 12.4484 12.9269 12.9589 13.3600 13.3884 16.0298 16.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1643-0.5080 ( 2454 PWs) bands (ev): -46.2547 -46.2547 -23.9421 -23.9402 -21.9290 -21.9271 -21.8610 -21.8598 -18.9435 -18.9435 -8.2054 -8.1951 -7.5085 -7.5013 -7.3578 -7.3565 -2.7525 -2.7352 -2.5156 -2.5124 -2.4638 -2.4426 3.2425 3.2429 3.6152 3.6164 4.1043 4.1051 5.0185 5.0251 5.1774 5.1781 6.0409 6.0530 7.3592 7.3600 7.4225 7.4229 8.3171 8.3173 12.9000 12.9320 12.9900 12.9943 13.7323 13.7356 16.0179 16.0386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3310 0.0000 ( 2448 PWs) bands (ev): -46.2562 -46.2562 -23.9253 -23.9233 -21.9421 -21.9378 -21.7881 -21.7869 -18.9516 -18.9515 -8.4756 -8.4718 -7.7628 -7.7575 -7.4823 -7.4779 -2.6596 -2.6594 -2.4197 -2.4195 -2.3747 -2.3747 3.3642 3.3682 4.0225 4.0284 4.4169 4.4342 5.4336 5.4417 5.6935 5.7026 6.8931 6.9048 7.0099 7.0193 7.1036 7.1038 7.9634 7.9635 12.2730 12.2747 12.7849 12.7876 13.3194 13.3400 15.3192 15.3222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3310 0.1693 ( 2442 PWs) bands (ev): -46.2555 -46.2555 -23.9337 -23.9297 -21.9409 -21.9364 -21.8190 -21.8121 -18.9479 -18.9478 -8.2376 -8.2205 -7.7406 -7.7339 -7.4717 -7.4643 -2.7261 -2.7073 -2.4896 -2.4797 -2.4233 -2.4065 3.3733 3.3763 4.0542 4.0611 4.4492 4.4658 4.9814 4.9901 5.2682 5.2765 6.2461 6.2592 7.4090 7.4179 7.4619 7.4699 7.9714 7.9719 12.4106 12.4523 12.8847 12.9116 13.3487 13.3734 16.3586 16.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3310 0.3387 ( 2441 PWs) bands (ev): -46.2541 -46.2541 -23.9490 -23.9450 -21.9395 -21.9348 -21.8725 -21.8649 -18.9405 -18.9405 -7.8013 -7.7688 -7.6156 -7.5990 -7.4457 -7.4281 -2.8287 -2.8077 -2.5956 -2.5845 -2.5377 -2.5141 3.3719 3.3746 3.8510 3.8604 4.3094 4.3161 4.6647 4.6784 4.7650 4.7722 5.0674 5.0716 7.9096 7.9118 7.9434 7.9452 8.1278 8.1298 12.9652 13.0154 13.3464 13.3866 13.4446 13.4969 17.2350 17.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3310-0.5080 ( 2432 PWs) bands (ev): -46.2533 -46.2533 -23.9558 -23.9539 -21.9401 -21.9365 -21.8927 -21.8922 -18.9368 -18.9368 -7.7327 -7.7102 -7.4651 -7.4448 -7.3224 -7.3199 -2.8712 -2.8529 -2.6310 -2.6253 -2.6111 -2.5863 3.2496 3.2502 3.5266 3.5283 4.3420 4.3458 4.3868 4.3871 4.7210 4.7219 4.8315 4.8427 7.9638 7.9639 8.0822 8.0830 8.3336 8.3345 13.3555 13.3718 13.4425 13.4434 13.8028 13.8091 17.0029 17.0243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5024 0.0000 ( 2448 PWs) bands (ev): -46.2557 -46.2557 -23.9317 -23.9317 -21.9551 -21.9551 -21.7923 -21.7923 -18.9494 -18.9494 -8.4409 -8.4409 -7.5600 -7.5600 -7.4471 -7.4471 -2.6693 -2.6693 -2.4383 -2.4383 -2.3688 -2.3688 3.2706 3.2706 3.6199 3.6199 3.9817 3.9817 5.3655 5.3655 5.5262 5.5262 6.9604 6.9604 7.0330 7.0330 7.0987 7.0987 8.1670 8.1670 12.7236 12.7236 12.8480 12.8480 13.6492 13.6492 15.4116 15.4116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5024 0.1693 ( 2438 PWs) bands (ev): -46.2549 -46.2549 -23.9408 -23.9373 -21.9542 -21.9532 -21.8240 -21.8172 -18.9454 -18.9454 -8.2016 -8.1820 -7.5455 -7.5323 -7.4282 -7.4275 -2.7436 -2.7208 -2.5003 -2.4985 -2.4606 -2.4392 3.2763 3.2769 3.6164 3.6188 4.1275 4.1285 4.9276 4.9385 5.1384 5.1388 6.2228 6.2424 7.4520 7.4543 7.5042 7.5056 8.1757 8.1761 12.8196 12.8768 12.9654 12.9715 13.6730 13.6835 16.4222 16.4443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5024 0.3387 ( 2448 PWs) bands (ev): -46.2537 -46.2537 -23.9560 -23.9524 -21.9521 -21.9505 -21.8786 -21.8712 -18.9375 -18.9375 -7.6950 -7.6416 -7.5013 -7.4520 -7.3894 -7.3857 -2.8701 -2.8461 -2.6280 -2.6191 -2.6063 -2.5910 3.2893 3.2900 3.5089 3.5130 4.2379 4.2405 4.4474 4.4506 4.6618 4.6626 4.9526 4.9703 8.0886 8.0896 8.1167 8.1203 8.1942 8.1980 13.2455 13.2972 13.5238 13.5241 13.7271 13.7506 17.0950 17.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5024-0.5080 ( 2448 PWs) bands (ev): -46.2530 -46.2530 -23.9620 -23.9620 -21.9510 -21.9510 -21.9003 -21.9003 -18.9335 -18.9335 -7.5206 -7.5206 -7.3723 -7.3723 -7.2965 -7.2965 -2.9208 -2.9208 -2.6850 -2.6850 -2.6679 -2.6679 3.2424 3.2424 3.2969 3.2969 3.9862 3.9862 4.4846 4.4846 4.5812 4.5812 4.5980 4.5980 8.2011 8.2011 8.3277 8.3277 8.3548 8.3548 13.6032 13.6032 13.7411 13.7411 13.9229 13.9229 17.0405 17.0408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 9.4479 ev ! total energy = -274.54922051 Ry Harris-Foulkes estimate = -274.54922050 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.31101765 Ry hartree contribution = 58.68703811 Ry xc contribution = -52.35922453 Ry ewald contribution = -205.56601644 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KNbO3.save init_run : 8.38s CPU 27.21s WALL ( 1 calls) electrons : 157.58s CPU 162.15s WALL ( 1 calls) Called by init_run: wfcinit : 4.62s CPU 6.80s WALL ( 1 calls) potinit : 0.72s CPU 2.63s WALL ( 1 calls) Called by electrons: c_bands : 138.65s CPU 140.11s WALL ( 11 calls) sum_band : 16.37s CPU 16.91s WALL ( 11 calls) v_of_rho : 0.44s CPU 1.43s WALL ( 12 calls) v_h : 0.03s CPU 0.13s WALL ( 12 calls) v_xc : 0.41s CPU 0.81s WALL ( 12 calls) newd : 1.69s CPU 2.02s WALL ( 12 calls) mix_rho : 0.52s CPU 1.52s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.34s WALL ( 1840 calls) cegterg : 134.54s CPU 135.64s WALL ( 880 calls) Called by sum_band: sum_band:bec : 1.73s CPU 2.10s WALL ( 880 calls) addusdens : 0.56s CPU 0.61s WALL ( 11 calls) Called by *egterg: h_psi : 66.05s CPU 68.43s WALL ( 3846 calls) s_psi : 6.82s CPU 6.97s WALL ( 3846 calls) g_psi : 0.10s CPU 0.11s WALL ( 2886 calls) cdiaghg : 40.28s CPU 41.13s WALL ( 3766 calls) cegterg:over : 10.79s CPU 9.87s WALL ( 2886 calls) cegterg:upda : 0.80s CPU 1.94s WALL ( 2886 calls) cegterg:last : 0.45s CPU 0.78s WALL ( 880 calls) Called by h_psi: h_psi:vloc : 51.49s CPU 52.88s WALL ( 3846 calls) h_psi:vnl : 14.50s CPU 15.39s WALL ( 3846 calls) add_vuspsi : 3.88s CPU 5.33s WALL ( 3846 calls) General routines calbec : 14.25s CPU 13.07s WALL ( 4726 calls) fft : 0.97s CPU 1.70s WALL ( 356 calls) ffts : 0.05s CPU 0.16s WALL ( 92 calls) fftw : 58.76s CPU 59.91s WALL ( 535748 calls) interpolate : 0.14s CPU 0.26s WALL ( 92 calls) Parallel routines fft_scatter : 43.67s CPU 43.73s WALL ( 536196 calls) PWSCF : 2m57.37s CPU 4m 3.12s WALL This run was terminated on: 23:14: 1 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=