Program PWSCF v.5.4.0 starts on 12Feb2017 at 1:50:28 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 20 6 997 416 72 Max 36 21 7 1000 432 77 Sum 1275 721 231 35925 15247 2655 bravais-lattice index = 14 lattice parameter (alat) = 7.0185 a.u. unit-cell volume = 363.5856 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.018455 celldm(2)= 1.000000 celldm(3)= 1.052718 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.044464 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.044464 0.999011 0.000000 ) a(3) = ( 0.000000 0.000000 1.052718 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.044508 -0.000000 ) b(2) = ( 0.000000 1.000990 -0.000000 ) b(3) = ( 0.000000 0.000000 0.949922 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 H 1.00 1.00790 H( 1.00) B 3.00 10.81100 B( 1.00) Rb 9.00 85.46780 Rb( 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 = 2 180 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_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 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 and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E 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 0.1583204), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3166408), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.4749612), wk = 0.0046296 k( 5) = ( 0.0000000 0.1668317 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1668317 0.1583204), wk = 0.0185185 k( 7) = ( 0.0000000 0.1668317 0.3166408), wk = 0.0185185 k( 8) = ( 0.0000000 0.1668317 -0.4749612), wk = 0.0092593 k( 9) = ( 0.0000000 0.3336633 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3336633 0.1583204), wk = 0.0185185 k( 11) = ( 0.0000000 0.3336633 0.3166408), wk = 0.0185185 k( 12) = ( 0.0000000 0.3336633 -0.4749612), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5004950 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5004950 0.1583204), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5004950 0.3166408), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5004950 -0.4749612), wk = 0.0046296 k( 17) = ( 0.1666667 0.0074180 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0074180 0.1583204), wk = 0.0185185 k( 19) = ( 0.1666667 0.0074180 0.3166408), wk = 0.0185185 k( 20) = ( 0.1666667 0.0074180 -0.4749612), wk = 0.0092593 k( 21) = ( 0.1666667 0.1742497 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1742497 0.1583204), wk = 0.0185185 k( 23) = ( 0.1666667 0.1742497 0.3166408), wk = 0.0185185 k( 24) = ( 0.1666667 0.1742497 -0.4749612), wk = 0.0092593 k( 25) = ( 0.1666667 0.3410813 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3410813 0.1583204), wk = 0.0185185 k( 27) = ( 0.1666667 0.3410813 0.3166408), wk = 0.0185185 k( 28) = ( 0.1666667 0.3410813 -0.4749612), wk = 0.0092593 k( 29) = ( 0.1666667 -0.4930770 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.4930770 0.1583204), wk = 0.0185185 k( 31) = ( 0.1666667 -0.4930770 0.3166408), wk = 0.0185185 k( 32) = ( 0.1666667 -0.4930770 -0.4749612), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3262453 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3262453 0.1583204), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3262453 0.3166408), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3262453 -0.4749612), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1594137 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1594137 0.1583204), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1594137 0.3166408), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1594137 -0.4749612), wk = 0.0092593 k( 41) = ( 0.3333333 0.0148360 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0148360 0.1583204), wk = 0.0185185 k( 43) = ( 0.3333333 0.0148360 0.3166408), wk = 0.0185185 k( 44) = ( 0.3333333 0.0148360 -0.4749612), wk = 0.0092593 k( 45) = ( 0.3333333 0.1816676 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1816676 0.1583204), wk = 0.0185185 k( 47) = ( 0.3333333 0.1816676 0.3166408), wk = 0.0185185 k( 48) = ( 0.3333333 0.1816676 -0.4749612), wk = 0.0092593 k( 49) = ( 0.3333333 0.3484993 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3484993 0.1583204), wk = 0.0185185 k( 51) = ( 0.3333333 0.3484993 0.3166408), wk = 0.0185185 k( 52) = ( 0.3333333 0.3484993 -0.4749612), wk = 0.0092593 k( 53) = ( 0.3333333 -0.4856590 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.4856590 0.1583204), wk = 0.0185185 k( 55) = ( 0.3333333 -0.4856590 0.3166408), wk = 0.0185185 k( 56) = ( 0.3333333 -0.4856590 -0.4749612), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3188274 -0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3188274 0.1583204), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3188274 0.3166408), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3188274 -0.4749612), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1519957 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1519957 0.1583204), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1519957 0.3166408), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1519957 -0.4749612), wk = 0.0092593 k( 65) = ( -0.5000000 -0.0222540 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.0222540 0.1583204), wk = 0.0092593 k( 67) = ( -0.5000000 -0.0222540 0.3166408), wk = 0.0092593 k( 68) = ( -0.5000000 -0.0222540 -0.4749612), wk = 0.0046296 k( 69) = ( -0.5000000 0.1445777 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1445777 0.1583204), wk = 0.0185185 k( 71) = ( -0.5000000 0.1445777 0.3166408), wk = 0.0185185 k( 72) = ( -0.5000000 0.1445777 -0.4749612), wk = 0.0092593 k( 73) = ( -0.5000000 0.3114094 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3114094 0.1583204), wk = 0.0185185 k( 75) = ( -0.5000000 0.3114094 0.3166408), wk = 0.0185185 k( 76) = ( -0.5000000 0.3114094 -0.4749612), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5227490 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5227490 0.1583204), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5227490 0.3166408), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5227490 -0.4749612), 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: 35925 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 15247 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 116, 24) NL pseudopotentials 0.05 Mb ( 58, 56) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1000) G-vector shells 0.00 Mb ( 511) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 116, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 56, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 15.97683, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 7.6 secs total energy = -69.97127434 Ry Harris-Foulkes estimate = -70.56495781 Ry estimated scf accuracy < 0.88520860 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-03, avg # of iterations = 2.4 total cpu time spent up to now is 10.6 secs total energy = -70.17994682 Ry Harris-Foulkes estimate = -70.28839010 Ry estimated scf accuracy < 0.19141866 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 2.3 total cpu time spent up to now is 13.3 secs total energy = -70.22083310 Ry Harris-Foulkes estimate = -70.22180279 Ry estimated scf accuracy < 0.00310657 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 4.5 total cpu time spent up to now is 17.4 secs total energy = -70.22144367 Ry Harris-Foulkes estimate = -70.22143390 Ry estimated scf accuracy < 0.00005701 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-07, avg # of iterations = 2.7 total cpu time spent up to now is 20.5 secs total energy = -70.22145642 Ry Harris-Foulkes estimate = -70.22145203 Ry estimated scf accuracy < 0.00000427 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-08, avg # of iterations = 2.0 total cpu time spent up to now is 23.1 secs total energy = -70.22145712 Ry Harris-Foulkes estimate = -70.22145715 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 25.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1895 PWs) bands (ev): -21.4163 -21.4163 -5.9823 -5.9823 -5.1745 -5.1745 -5.0350 -5.0350 -4.7649 -4.7649 1.4452 1.4452 2.7170 2.7170 3.0167 3.0167 8.6692 8.6692 8.7357 8.7357 10.9298 10.9298 13.3110 13.3110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1583 ( 1928 PWs) bands (ev): -21.4054 -21.4054 -6.2273 -6.2270 -5.4448 -5.4438 -5.0129 -5.0113 -4.1510 -4.1509 1.0656 1.0656 2.6909 2.6925 2.9377 2.9386 8.4747 8.4748 9.6880 9.6880 11.4441 11.4448 13.3134 13.3192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3166 ( 1938 PWs) bands (ev): -21.3835 -21.3835 -6.6737 -6.6737 -5.4951 -5.4938 -4.9627 -4.9611 -3.3650 -3.3649 0.2586 0.2587 2.6430 2.6470 2.7723 2.7754 8.9144 8.9145 11.0159 11.0166 12.4763 12.4775 12.7583 12.7606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.4750 ( 1932 PWs) bands (ev): -21.3725 -21.3725 -6.8625 -6.8625 -5.4873 -5.4873 -4.9362 -4.9362 -2.9509 -2.9509 -0.2130 -0.2130 2.6386 2.6386 2.6728 2.6728 9.5350 9.5350 10.6685 10.6685 12.7365 12.7365 13.3896 13.3896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668-0.0000 ( 1910 PWs) bands (ev): -21.3971 -21.3971 -6.2316 -6.1750 -5.5267 -5.4622 -5.0873 -5.0751 -4.0872 -4.0692 1.3180 1.3621 2.2554 2.2675 2.8264 2.8285 8.9599 8.9603 9.5061 9.5130 11.3672 11.3705 13.1585 13.1640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668 0.1583 ( 1917 PWs) bands (ev): -21.3865 -21.3865 -6.3359 -6.2612 -5.6601 -5.5578 -5.1140 -5.0986 -3.7793 -3.7762 0.9983 1.0228 2.2901 2.2950 2.8024 2.8046 9.0091 9.0187 10.1535 10.1580 11.4335 11.4347 13.0319 13.0398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668 0.3166 ( 1926 PWs) bands (ev): -21.3653 -21.3653 -6.6166 -6.5485 -5.7080 -5.5950 -5.0775 -5.0593 -3.3323 -3.3117 0.3980 0.3991 2.3031 2.3236 2.7402 2.7430 9.2940 9.3045 11.0222 11.0324 11.8933 11.9027 12.6537 12.6691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668-0.4750 ( 1934 PWs) bands (ev): -21.3546 -21.3546 -6.7636 -6.7032 -5.6863 -5.5756 -5.0473 -5.0291 -3.1308 -3.0976 0.0888 0.1012 2.2994 2.3253 2.7045 2.7074 9.5193 9.5275 10.9830 10.9869 12.2946 12.3164 12.7785 12.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337-0.0000 ( 1902 PWs) bands (ev): -21.3583 -21.3583 -6.7436 -6.7173 -5.5497 -5.5182 -4.9999 -4.9895 -3.2772 -3.2570 0.6961 0.7301 1.6163 1.6175 2.6495 2.6502 9.5721 9.5750 11.3722 11.3981 12.0726 12.1068 13.2063 13.2134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337 0.1583 ( 1913 PWs) bands (ev): -21.3484 -21.3484 -6.6767 -6.6334 -5.6860 -5.6217 -5.0575 -5.0447 -3.2794 -3.2737 0.6810 0.6867 1.6312 1.6526 2.6887 2.6899 9.6307 9.6445 11.3019 11.3048 11.8078 11.8121 12.9107 12.9165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337 0.3166 ( 1923 PWs) bands (ev): -21.3285 -21.3285 -6.5823 -6.4745 -5.9480 -5.7895 -5.0829 -5.0591 -3.4318 -3.4037 0.6471 0.6884 1.6848 1.7421 2.7639 2.7660 9.1174 9.1323 11.2240 11.2290 12.0196 12.0287 12.9375 12.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337-0.4750 ( 1928 PWs) bands (ev): -21.3185 -21.3185 -6.5798 -6.4345 -6.0185 -5.8060 -5.0744 -5.0440 -3.5650 -3.5223 0.6513 0.7125 1.7183 1.7915 2.8001 2.8027 8.7811 8.7949 11.2054 11.2166 11.7553 11.7695 12.8940 12.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5005 0.0000 ( 1896 PWs) bands (ev): -21.3387 -21.3387 -6.9651 -6.9651 -5.5079 -5.5079 -4.9486 -4.9486 -2.8208 -2.8208 0.1436 0.1436 1.4813 1.4813 2.5676 2.5676 10.0489 10.0489 12.1802 12.1802 12.5688 12.5688 13.1653 13.1653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5005 0.1583 ( 1914 PWs) bands (ev): -21.3291 -21.3291 -6.8608 -6.8587 -5.6073 -5.6038 -5.0023 -5.0001 -3.0520 -3.0458 0.3774 0.3775 1.4581 1.4615 2.6342 2.6343 9.7910 9.7913 11.9858 11.9892 12.0751 12.0780 13.1307 13.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5005 0.3166 ( 1920 PWs) bands (ev): -21.3099 -21.3099 -6.6370 -6.6339 -5.8047 -5.8020 -5.0355 -5.0290 -3.5557 -3.5474 0.8309 0.8311 1.4357 1.4387 2.7750 2.7751 8.8554 8.8555 11.2328 11.2345 11.9051 11.9054 12.7527 12.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5005-0.4750 ( 1912 PWs) bands (ev): -21.3002 -21.3002 -6.5335 -6.5335 -5.8595 -5.8595 -5.0236 -5.0236 -3.8436 -3.8436 1.0563 1.0563 1.4357 1.4357 2.8495 2.8495 8.3916 8.3916 10.9418 10.9418 11.4443 11.4443 12.3585 12.3585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0074-0.0000 ( 1910 PWs) bands (ev): -21.3971 -21.3971 -6.2316 -6.1750 -5.5267 -5.4622 -5.0873 -5.0751 -4.0872 -4.0692 1.3180 1.3621 2.2554 2.2675 2.8264 2.8285 8.9599 8.9603 9.5061 9.5130 11.3672 11.3705 13.1583 13.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0074 0.1583 ( 1917 PWs) bands (ev): -21.3865 -21.3865 -6.3359 -6.2612 -5.6601 -5.5578 -5.1140 -5.0986 -3.7793 -3.7762 0.9983 1.0228 2.2901 2.2950 2.8024 2.8046 9.0091 9.0187 10.1535 10.1580 11.4335 11.4347 13.0319 13.0398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0074 0.3166 ( 1926 PWs) bands (ev): -21.3653 -21.3653 -6.6166 -6.5485 -5.7080 -5.5950 -5.0775 -5.0593 -3.3323 -3.3117 0.3980 0.3991 2.3031 2.3236 2.7402 2.7430 9.2940 9.3045 11.0222 11.0324 11.8933 11.9027 12.6537 12.6691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0074-0.4750 ( 1934 PWs) bands (ev): -21.3546 -21.3546 -6.7636 -6.7032 -5.6863 -5.5756 -5.0473 -5.0291 -3.1308 -3.0976 0.0888 0.1012 2.2994 2.3253 2.7045 2.7074 9.5193 9.5275 10.9830 10.9869 12.2946 12.3164 12.7785 12.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1742-0.0000 ( 1909 PWs) bands (ev): -21.3779 -21.3779 -6.3389 -6.3038 -5.6604 -5.5560 -5.2847 -5.1138 -3.6555 -3.6511 1.2539 1.3084 2.0753 2.0760 2.4311 2.4423 9.5068 9.5105 10.0663 10.0710 11.3787 11.3797 12.5309 12.5319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1742 0.1583 ( 1902 PWs) bands (ev): -21.3677 -21.3677 -6.3847 -6.3111 -5.7140 -5.5906 -5.3451 -5.1930 -3.5162 -3.4981 0.9876 1.0260 2.2188 2.2299 2.3405 2.3531 9.6294 9.6543 10.5582 10.5720 11.4309 11.4364 12.5214 12.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1742 0.3166 ( 1907 PWs) bands (ev): -21.3471 -21.3471 -6.5480 -6.4513 -5.7584 -5.6447 -5.2741 -5.2136 -3.3313 -3.2954 0.5288 0.5520 2.1629 2.1797 2.4529 2.4823 9.8517 9.8809 10.7656 10.7773 12.2058 12.2264 12.5639 12.5730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1742-0.4750 ( 1934 PWs) bands (ev): -21.3367 -21.3367 -6.6554 -6.5631 -5.7429 -5.6267 -5.2164 -5.1899 -3.2706 -3.2288 0.3279 0.3279 2.0941 2.0948 2.5562 2.5864 10.0025 10.0281 10.4863 10.4896 12.4861 12.4910 12.8803 12.8865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3411-0.0000 ( 1913 PWs) bands (ev): -21.3400 -21.3400 -6.6774 -6.6518 -5.7148 -5.6098 -5.2093 -5.0648 -3.1451 -3.1351 0.8317 0.8704 1.5184 1.5267 2.3570 2.3614 9.9718 9.9800 11.4515 11.4555 11.8515 11.8609 12.2977 12.3147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3411 0.1583 ( 1917 PWs) bands (ev): -21.3303 -21.3303 -6.6165 -6.5708 -5.7539 -5.6241 -5.3167 -5.1574 -3.2109 -3.1902 0.8024 0.8420 1.5332 1.5548 2.3206 2.3316 10.1011 10.1277 11.2306 11.2425 12.0694 12.0959 12.3338 12.3449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3411 0.3166 ( 1907 PWs) bands (ev): -21.3110 -21.3110 -6.5262 -6.4225 -5.8722 -5.7222 -5.3489 -5.2314 -3.4121 -3.3768 0.6952 0.7449 1.5809 1.6231 2.3191 2.3362 9.6760 9.7004 11.3344 11.3673 12.1256 12.1374 12.5287 12.5471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3411-0.4750 ( 1910 PWs) bands (ev): -21.3013 -21.3013 -6.5168 -6.3799 -5.9173 -5.7349 -5.3173 -5.2258 -3.5500 -3.5109 0.6478 0.6986 1.5704 1.6187 2.3683 2.3902 9.3938 9.4181 11.1403 11.1676 12.0766 12.0838 12.6833 12.6912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4931 0.0000 ( 1910 PWs) bands (ev): -21.3212 -21.3212 -6.8472 -6.8416 -5.6620 -5.5695 -5.1366 -5.0154 -2.9722 -2.9697 0.4264 0.4566 1.4568 1.4594 2.3816 2.3835 10.1043 10.1096 11.9845 11.9954 12.0613 12.0733 12.7793 12.7885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4931 0.1583 ( 1913 PWs) bands (ev): -21.3119 -21.3119 -6.7569 -6.7486 -5.6974 -5.5973 -5.2291 -5.0973 -3.1201 -3.1150 0.5605 0.5948 1.3402 1.3419 2.3912 2.3923 10.0867 10.1036 11.4020 11.4167 11.7878 11.7916 12.6653 12.6724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4931 0.3166 ( 1921 PWs) bands (ev): -21.2932 -21.2932 -6.5778 -6.5575 -5.7882 -5.7210 -5.2847 -5.1736 -3.4735 -3.4665 0.7982 0.8420 1.2304 1.2370 2.3145 2.3172 9.3669 9.3943 11.3528 11.3575 12.1114 12.1164 12.4229 12.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4931-0.4750 ( 1912 PWs) bands (ev): -21.2837 -21.2837 -6.5059 -6.4730 -5.8095 -5.7738 -5.2677 -5.1768 -3.6876 -3.6834 0.9032 0.9528 1.2312 1.2390 2.2358 2.2383 9.0362 9.0658 11.3406 11.3495 11.8248 11.8325 12.5042 12.5087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3262 0.0000 ( 1906 PWs) bands (ev): -21.3408 -21.3408 -6.6341 -6.6058 -5.6867 -5.5889 -5.2002 -5.0667 -3.2958 -3.2847 0.8751 0.9073 1.4913 1.5089 2.5108 2.5187 9.8384 9.8461 11.4723 11.4837 11.8261 11.8435 12.3331 12.3418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3262 0.1583 ( 1919 PWs) bands (ev): -21.3312 -21.3312 -6.5841 -6.5355 -5.7369 -5.6165 -5.3022 -5.1591 -3.2938 -3.2801 0.8600 0.8964 1.4399 1.4608 2.4376 2.4480 10.0683 10.0934 11.1901 11.2012 11.9788 12.0089 12.1995 12.2098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3262 0.3166 ( 1927 PWs) bands (ev): -21.3118 -21.3118 -6.5239 -6.4152 -5.8822 -5.7247 -5.3258 -5.2253 -3.3722 -3.3419 0.7081 0.7531 1.5006 1.5399 2.2868 2.2980 9.6473 9.6666 11.4147 11.4505 11.9955 12.0046 12.3720 12.3908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3262-0.4750 ( 1930 PWs) bands (ev): -21.3020 -21.3020 -6.5306 -6.3915 -5.9325 -5.7413 -5.2966 -5.2205 -3.4489 -3.4093 0.6265 0.6752 1.5403 1.5908 2.2295 2.2382 9.3220 9.3401 11.3373 11.3658 11.7946 11.7996 12.9246 12.9325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1594-0.0000 ( 1921 PWs) bands (ev): -21.3788 -21.3788 -6.2755 -6.2314 -5.6221 -5.5379 -5.2935 -5.1357 -3.7945 -3.7903 1.3426 1.3949 1.8654 1.8658 2.7116 2.7238 9.3979 9.4015 9.9622 9.9662 11.4589 11.4589 12.5336 12.5365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1594 0.1583 ( 1927 PWs) bands (ev): -21.3685 -21.3685 -6.3487 -6.2690 -5.6881 -5.5687 -5.3399 -5.2064 -3.6032 -3.5887 1.0459 1.0826 2.0004 2.0089 2.5786 2.5887 9.5564 9.5782 10.4481 10.4610 11.4722 11.4808 12.6889 12.7005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1594 0.3166 ( 1921 PWs) bands (ev): -21.3478 -21.3478 -6.5564 -6.4646 -5.7372 -5.6182 -5.2571 -5.2081 -3.3087 -3.2784 0.5169 0.5376 2.1692 2.1720 2.3731 2.3968 9.8797 9.9054 10.6627 10.6773 12.2642 12.2838 12.4025 12.4045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1594-0.4750 ( 1926 PWs) bands (ev): -21.3374 -21.3374 -6.6770 -6.5917 -5.7251 -5.6079 -5.1974 -5.1839 -3.1810 -3.1442 0.2661 0.2662 2.1411 2.1415 2.3848 2.4131 10.1669 10.1860 10.3023 10.3043 12.3571 12.3604 12.4453 12.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0148-0.0000 ( 1902 PWs) bands (ev): -21.3583 -21.3583 -6.7436 -6.7173 -5.5497 -5.5182 -4.9999 -4.9895 -3.2772 -3.2570 0.6961 0.7301 1.6163 1.6175 2.6494 2.6502 9.5721 9.5750 11.3722 11.3981 12.0726 12.1068 13.2063 13.2133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0148 0.1583 ( 1913 PWs) bands (ev): -21.3484 -21.3484 -6.6767 -6.6334 -5.6860 -5.6217 -5.0575 -5.0447 -3.2794 -3.2737 0.6810 0.6867 1.6312 1.6526 2.6886 2.6899 9.6307 9.6445 11.3019 11.3048 11.8078 11.8121 12.9107 12.9165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0148 0.3166 ( 1923 PWs) bands (ev): -21.3285 -21.3285 -6.5823 -6.4745 -5.9480 -5.7895 -5.0829 -5.0591 -3.4318 -3.4037 0.6471 0.6884 1.6848 1.7422 2.7639 2.7660 9.1174 9.1323 11.2240 11.2290 12.0196 12.0287 12.9375 12.9446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0148-0.4750 ( 1928 PWs) bands (ev): -21.3185 -21.3185 -6.5798 -6.4345 -6.0185 -5.8060 -5.0744 -5.0440 -3.5650 -3.5223 0.6513 0.7126 1.7183 1.7915 2.8001 2.8027 8.7811 8.7949 11.2054 11.2166 11.7553 11.7695 12.8940 12.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1817-0.0000 ( 1913 PWs) bands (ev): -21.3400 -21.3400 -6.6774 -6.6518 -5.7148 -5.6098 -5.2093 -5.0648 -3.1451 -3.1351 0.8317 0.8704 1.5184 1.5267 2.3570 2.3614 9.9718 9.9800 11.4515 11.4555 11.8515 11.8609 12.2977 12.3147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1817 0.1583 ( 1917 PWs) bands (ev): -21.3303 -21.3303 -6.6165 -6.5708 -5.7539 -5.6241 -5.3167 -5.1574 -3.2109 -3.1902 0.8024 0.8420 1.5332 1.5548 2.3206 2.3316 10.1011 10.1277 11.2306 11.2425 12.0694 12.0959 12.3338 12.3449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1817 0.3166 ( 1907 PWs) bands (ev): -21.3110 -21.3110 -6.5262 -6.4225 -5.8722 -5.7222 -5.3489 -5.2314 -3.4121 -3.3768 0.6952 0.7449 1.5809 1.6231 2.3191 2.3361 9.6760 9.7004 11.3344 11.3673 12.1256 12.1374 12.5287 12.5471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1817-0.4750 ( 1910 PWs) bands (ev): -21.3013 -21.3013 -6.5168 -6.3799 -5.9174 -5.7349 -5.3173 -5.2258 -3.5500 -3.5109 0.6478 0.6986 1.5704 1.6187 2.3683 2.3902 9.3938 9.4181 11.1403 11.1676 12.0766 12.0838 12.6833 12.6912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3485-0.0000 ( 1912 PWs) bands (ev): -21.3037 -21.3037 -6.5838 -6.5544 -5.9509 -5.9160 -5.1879 -5.0970 -3.1864 -3.1844 1.0844 1.1303 1.2116 1.2158 2.1870 2.1902 9.7881 9.7988 11.1214 11.1262 11.6180 11.6377 12.1948 12.2074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3485 0.1583 ( 1917 PWs) bands (ev): -21.2947 -21.2947 -6.5413 -6.4917 -5.9072 -5.8416 -5.3236 -5.2139 -3.2342 -3.2146 0.9358 0.9922 1.2183 1.2278 2.0032 2.0297 10.1552 10.1881 11.3443 11.3760 11.5788 11.6010 12.0033 12.0127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3485 0.3166 ( 1905 PWs) bands (ev): -21.2764 -21.2764 -6.4728 -6.3856 -5.7897 -5.6829 -5.5582 -5.3992 -3.3514 -3.3234 0.6619 0.7095 1.2049 1.2106 1.7022 1.7456 10.5265 10.5874 11.0527 11.1357 12.2334 12.2654 12.7876 12.8001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3485-0.4750 ( 1904 PWs) bands (ev): -21.2672 -21.2672 -6.4561 -6.3494 -5.7007 -5.6695 -5.5825 -5.4652 -3.4268 -3.4055 0.5526 0.5531 1.1972 1.1986 1.5625 1.6057 10.5893 10.5926 10.9884 11.0369 12.6328 12.6385 13.1135 13.1277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4857 0.0000 ( 1908 PWs) bands (ev): -21.2859 -21.2859 -6.6209 -6.6038 -5.9261 -5.8983 -5.1389 -5.0757 -3.3560 -3.3551 0.9222 0.9491 1.3554 1.3656 2.2317 2.2352 9.6211 9.6249 10.9427 10.9516 11.2686 11.2716 11.4061 11.4159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4857 0.1583 ( 1906 PWs) bands (ev): -21.2771 -21.2771 -6.5723 -6.5498 -5.8772 -5.8437 -5.2630 -5.1875 -3.3312 -3.3290 0.8421 0.8766 1.1468 1.1648 2.0121 2.0150 10.0449 10.0702 10.9564 10.9703 11.2325 11.2535 12.0666 12.0715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4857 0.3166 ( 1913 PWs) bands (ev): -21.2593 -21.2593 -6.4894 -6.4504 -5.7733 -5.7220 -5.4799 -5.3682 -3.3020 -3.2975 0.6720 0.7128 0.8529 0.8743 1.4973 1.5047 10.5061 10.5434 11.3029 11.3133 12.0945 12.1117 13.0748 13.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4857-0.4750 ( 1912 PWs) bands (ev): -21.2504 -21.2504 -6.4610 -6.4105 -5.7196 -5.6526 -5.5686 -5.4285 -3.3021 -3.2967 0.5943 0.6347 0.8189 0.8326 1.1451 1.1494 10.6191 10.6467 11.5772 11.5825 12.8156 12.8355 13.3098 13.3301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3188-0.0000 ( 1909 PWs) bands (ev): -21.3046 -21.3046 -6.5446 -6.5138 -5.9098 -5.8786 -5.1890 -5.1020 -3.3429 -3.3412 1.0112 1.0135 1.3232 1.3678 2.3271 2.3376 9.7417 9.7525 11.2825 11.2862 11.4650 11.4830 11.8713 11.8809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3188 0.1583 ( 1906 PWs) bands (ev): -21.2955 -21.2955 -6.5133 -6.4617 -5.8727 -5.8059 -5.3337 -5.2242 -3.3250 -3.3095 1.0265 1.0411 1.1327 1.1789 2.0824 2.1043 10.1655 10.1939 11.2762 11.2828 11.5153 11.5342 11.9270 11.9337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3188 0.3166 ( 1913 PWs) bands (ev): -21.2772 -21.2772 -6.4681 -6.3771 -5.7827 -5.6574 -5.5789 -5.4096 -3.3055 -3.2795 0.7599 0.8056 1.0877 1.0979 1.6138 1.6431 10.3512 10.3773 11.2947 11.3758 12.0944 12.1345 12.9066 12.9173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3188-0.4750 ( 1922 PWs) bands (ev): -21.2680 -21.2680 -6.4627 -6.3514 -5.7327 -5.6767 -5.5702 -5.4710 -3.3069 -3.2804 0.6090 0.6100 1.2140 1.2151 1.2865 1.3224 10.2489 10.2492 11.4480 11.4867 12.3647 12.3794 13.3849 13.3986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1520-0.0000 ( 1906 PWs) bands (ev): -21.3408 -21.3408 -6.6341 -6.6058 -5.6867 -5.5889 -5.2002 -5.0667 -3.2958 -3.2847 0.8751 0.9073 1.4913 1.5089 2.5108 2.5187 9.8384 9.8461 11.4723 11.4837 11.8261 11.8435 12.3331 12.3418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1520 0.1583 ( 1919 PWs) bands (ev): -21.3312 -21.3312 -6.5841 -6.5355 -5.7369 -5.6165 -5.3022 -5.1591 -3.2938 -3.2801 0.8600 0.8964 1.4399 1.4608 2.4376 2.4480 10.0683 10.0934 11.1901 11.2012 11.9788 12.0089 12.1995 12.2098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1520 0.3166 ( 1927 PWs) bands (ev): -21.3118 -21.3118 -6.5239 -6.4152 -5.8822 -5.7247 -5.3258 -5.2253 -3.3722 -3.3419 0.7081 0.7531 1.5006 1.5399 2.2868 2.2980 9.6473 9.6666 11.4147 11.4505 11.9955 12.0046 12.3720 12.3908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1520-0.4750 ( 1930 PWs) bands (ev): -21.3020 -21.3020 -6.5306 -6.3915 -5.9325 -5.7413 -5.2966 -5.2205 -3.4489 -3.4093 0.6265 0.6752 1.5403 1.5908 2.2295 2.2382 9.3220 9.3401 11.3373 11.3658 11.7946 11.7996 12.9246 12.9325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0223 0.0000 ( 1896 PWs) bands (ev): -21.3387 -21.3387 -6.9651 -6.9651 -5.5079 -5.5079 -4.9486 -4.9486 -2.8208 -2.8208 0.1436 0.1436 1.4813 1.4813 2.5676 2.5676 10.0489 10.0489 12.1802 12.1803 12.5688 12.5688 13.1653 13.1653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0223 0.1583 ( 1914 PWs) bands (ev): -21.3291 -21.3291 -6.8608 -6.8587 -5.6073 -5.6038 -5.0023 -5.0001 -3.0520 -3.0458 0.3774 0.3775 1.4581 1.4615 2.6342 2.6343 9.7910 9.7913 11.9858 11.9892 12.0751 12.0780 13.1307 13.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0223 0.3166 ( 1920 PWs) bands (ev): -21.3099 -21.3099 -6.6370 -6.6339 -5.8047 -5.8020 -5.0355 -5.0290 -3.5557 -3.5474 0.8309 0.8311 1.4357 1.4387 2.7750 2.7751 8.8554 8.8555 11.2328 11.2345 11.9051 11.9054 12.7527 12.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0223-0.4750 ( 1912 PWs) bands (ev): -21.3002 -21.3002 -6.5335 -6.5335 -5.8595 -5.8595 -5.0236 -5.0236 -3.8436 -3.8436 1.0563 1.0563 1.4357 1.4357 2.8495 2.8495 8.3916 8.3916 10.9418 10.9418 11.4443 11.4443 12.3585 12.3585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1446 0.0000 ( 1910 PWs) bands (ev): -21.3212 -21.3212 -6.8472 -6.8416 -5.6620 -5.5695 -5.1366 -5.0154 -2.9722 -2.9697 0.4264 0.4566 1.4568 1.4594 2.3816 2.3835 10.1043 10.1096 11.9845 11.9955 12.0613 12.0733 12.7795 12.7886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1446 0.1583 ( 1913 PWs) bands (ev): -21.3119 -21.3119 -6.7569 -6.7486 -5.6974 -5.5973 -5.2291 -5.0973 -3.1201 -3.1150 0.5605 0.5948 1.3402 1.3419 2.3912 2.3923 10.0867 10.1036 11.4020 11.4167 11.7878 11.7916 12.6653 12.6724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1446 0.3166 ( 1921 PWs) bands (ev): -21.2932 -21.2932 -6.5778 -6.5575 -5.7882 -5.7210 -5.2847 -5.1736 -3.4735 -3.4665 0.7982 0.8420 1.2304 1.2370 2.3145 2.3172 9.3669 9.3943 11.3528 11.3575 12.1114 12.1164 12.4229 12.4294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1446-0.4750 ( 1912 PWs) bands (ev): -21.2837 -21.2837 -6.5059 -6.4730 -5.8095 -5.7738 -5.2677 -5.1768 -3.6876 -3.6834 0.9032 0.9528 1.2312 1.2390 2.2358 2.2383 9.0362 9.0658 11.3406 11.3495 11.8248 11.8325 12.5042 12.5087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3114 0.0000 ( 1908 PWs) bands (ev): -21.2859 -21.2859 -6.6209 -6.6038 -5.9261 -5.8983 -5.1389 -5.0757 -3.3560 -3.3551 0.9222 0.9491 1.3554 1.3656 2.2317 2.2352 9.6211 9.6249 10.9427 10.9516 11.2686 11.2716 11.4061 11.4159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3114 0.1583 ( 1906 PWs) bands (ev): -21.2771 -21.2771 -6.5723 -6.5498 -5.8772 -5.8437 -5.2630 -5.1875 -3.3312 -3.3290 0.8421 0.8766 1.1468 1.1648 2.0121 2.0150 10.0449 10.0702 10.9564 10.9703 11.2325 11.2535 12.0666 12.0715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3114 0.3166 ( 1913 PWs) bands (ev): -21.2593 -21.2593 -6.4894 -6.4504 -5.7733 -5.7220 -5.4799 -5.3682 -3.3020 -3.2975 0.6720 0.7128 0.8529 0.8743 1.4973 1.5047 10.5061 10.5434 11.3029 11.3133 12.0945 12.1117 13.0748 13.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3114-0.4750 ( 1912 PWs) bands (ev): -21.2504 -21.2504 -6.4610 -6.4105 -5.7196 -5.6526 -5.5686 -5.4285 -3.3021 -3.2967 0.5943 0.6347 0.8189 0.8326 1.1450 1.1493 10.6191 10.6467 11.5772 11.5825 12.8156 12.8355 13.3098 13.3301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5227 0.0000 ( 1912 PWs) bands (ev): -21.2680 -21.2680 -6.5643 -6.5643 -5.9611 -5.9611 -5.0786 -5.0786 -3.6102 -3.6102 1.0637 1.0637 1.3903 1.3903 2.2338 2.2338 9.3700 9.3700 10.5322 10.5322 10.6895 10.6895 10.8731 10.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5227 0.1583 ( 1906 PWs) bands (ev): -21.2595 -21.2595 -6.5312 -6.5291 -5.9071 -5.9039 -5.1931 -5.1926 -3.4902 -3.4902 0.8741 0.9056 1.1678 1.1996 1.8310 1.8310 10.0537 10.0537 10.7126 10.7202 10.9731 10.9804 11.4784 11.4789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5227 0.3166 ( 1904 PWs) bands (ev): -21.2422 -21.2422 -6.4705 -6.4684 -5.7899 -5.7864 -5.3954 -5.3947 -3.2138 -3.2138 0.5304 0.5677 0.7684 0.8057 1.0683 1.0683 11.1684 11.1777 11.6116 11.6259 11.8576 11.8589 12.6882 12.6891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5227-0.4750 ( 1892 PWs) bands (ev): -21.2335 -21.2335 -6.4458 -6.4458 -5.7263 -5.7263 -5.4808 -5.4808 -3.0480 -3.0480 0.3798 0.3798 0.5966 0.5966 0.6890 0.6890 11.4982 11.4982 12.0469 12.0469 13.2894 13.2894 13.4049 13.4049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.7132 ev ! total energy = -70.22145714 Ry Harris-Foulkes estimate = -70.22145714 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -6.27891872 Ry hartree contribution = 9.35719536 Ry xc contribution = -25.62616797 Ry ewald contribution = -47.67356581 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file RbBH4.save init_run : 2.30s CPU 1.25s WALL ( 1 calls) electrons : 43.68s CPU 23.22s WALL ( 1 calls) Called by init_run: wfcinit : 1.76s CPU 0.94s WALL ( 1 calls) potinit : 0.09s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 37.24s CPU 19.72s WALL ( 7 calls) sum_band : 5.72s CPU 3.07s WALL ( 7 calls) v_of_rho : 0.05s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.05s CPU 0.02s WALL ( 8 calls) newd : 0.64s CPU 0.36s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.07s WALL ( 1200 calls) cegterg : 36.50s CPU 19.27s WALL ( 560 calls) Called by sum_band: sum_band:bec : 2.03s CPU 1.03s WALL ( 560 calls) addusdens : 0.23s CPU 0.16s WALL ( 7 calls) Called by *egterg: h_psi : 17.90s CPU 10.02s WALL ( 2348 calls) s_psi : 0.70s CPU 0.41s WALL ( 2348 calls) g_psi : 0.04s CPU 0.02s WALL ( 1708 calls) cdiaghg : 16.94s CPU 8.27s WALL ( 2268 calls) cegterg:over : 1.01s CPU 0.48s WALL ( 1708 calls) cegterg:upda : 0.55s CPU 0.37s WALL ( 1708 calls) cegterg:last : 0.16s CPU 0.14s WALL ( 560 calls) cdiaghg:chol : 0.76s CPU 0.41s WALL ( 2268 calls) cdiaghg:inve : 0.21s CPU 0.08s WALL ( 2268 calls) cdiaghg:para : 0.88s CPU 0.54s WALL ( 4536 calls) Called by h_psi: h_psi:vloc : 16.03s CPU 9.04s WALL ( 2348 calls) h_psi:vnl : 1.83s CPU 0.97s WALL ( 2348 calls) add_vuspsi : 1.03s CPU 0.55s WALL ( 2348 calls) General routines calbec : 0.98s CPU 0.54s WALL ( 2908 calls) fft : 0.14s CPU 0.08s WALL ( 232 calls) ffts : 0.02s CPU 0.01s WALL ( 60 calls) fftw : 17.59s CPU 9.84s WALL ( 183020 calls) interpolate : 0.05s CPU 0.02s WALL ( 60 calls) Parallel routines fft_scatter : 11.27s CPU 6.38s WALL ( 183312 calls) PWSCF : 49.03s CPU 28.58s WALL This run was terminated on: 1:50:57 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=