Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:24:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 196 148 40 12396 8138 1158 Max 197 149 41 12400 8157 1163 Sum 7057 5345 1457 446311 293291 41755 bravais-lattice index = 14 lattice parameter (alat) = 12.7621 a.u. unit-cell volume = 2078.5665 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 252.00 number of Kohn-Sham states= 302 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 545.0000 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)= 12.762075 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Li 3.00 6.94100 Li( 1.00) B 3.00 10.81100 B( 1.00) Pd 18.00 106.42000 Pd( 1.00) 24 Sym. Ops. (no inversion) found (21 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.2500000 ) ( 1 0 0 ) ( 0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.2500000 ) ( 1 0 0 ) ( 0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( 0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.2500000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( -0.2500000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( -0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) ( 1 0 0 ) ( 0.2500000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.2500000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( 0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.2500000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) cart. s(14) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.2500000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( 0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2500000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group O (432) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' -3C2 -6C2' G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 446311 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 293291 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.55 Mb ( 2072, 302) NL pseudopotentials 9.11 Mb ( 1036, 576) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.09 Mb ( 12398) G-vector shells 0.01 Mb ( 1635) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 38.19 Mb ( 2072, 1208) Each subspace H/S matrix 1.39 Mb ( 302, 302) Each matrix 5.31 Mb ( 576, 2, 302) Arrays for rho mixing 3.38 Mb ( 27648, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 251.95741, renormalised to 252.00000 Starting wfc are 352 randomized atomic wfcs total cpu time spent up to now is 20.2 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 2.1 total cpu time spent up to now is 125.5 secs total energy = -3258.51584870 Ry Harris-Foulkes estimate = -3258.97125093 Ry estimated scf accuracy < 0.63404733 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 4.0 total cpu time spent up to now is 188.8 secs total energy = -3258.53198290 Ry Harris-Foulkes estimate = -3259.06055990 Ry estimated scf accuracy < 1.22882701 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 2.7 total cpu time spent up to now is 244.5 secs total energy = -3258.78538534 Ry Harris-Foulkes estimate = -3258.80660103 Ry estimated scf accuracy < 0.04991113 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 3.4 total cpu time spent up to now is 301.2 secs total energy = -3258.79435006 Ry Harris-Foulkes estimate = -3258.79743791 Ry estimated scf accuracy < 0.00662241 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 4.1 total cpu time spent up to now is 363.4 secs total energy = -3258.79589103 Ry Harris-Foulkes estimate = -3258.79630339 Ry estimated scf accuracy < 0.00096741 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-07, avg # of iterations = 2.0 total cpu time spent up to now is 415.0 secs total energy = -3258.79608694 Ry Harris-Foulkes estimate = -3258.79608886 Ry estimated scf accuracy < 0.00001627 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-09, avg # of iterations = 4.0 total cpu time spent up to now is 483.9 secs total energy = -3258.79609237 Ry Harris-Foulkes estimate = -3258.79609247 Ry estimated scf accuracy < 0.00000066 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-10, avg # of iterations = 2.0 total cpu time spent up to now is 530.9 secs total energy = -3258.79609247 Ry Harris-Foulkes estimate = -3258.79609247 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-12, avg # of iterations = 3.0 total cpu time spent up to now is 594.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 36449 PWs) bands (ev): -71.2228 -71.2228 -71.2095 -71.2095 -71.2095 -71.2095 -71.2095 -71.2095 -71.2045 -71.2045 -71.2045 -71.2045 -71.2045 -71.2045 -71.1963 -71.1963 -71.1963 -71.1963 -71.1963 -71.1963 -71.1942 -71.1942 -71.1942 -71.1942 -40.0613 -40.0613 -40.0613 -40.0613 -40.0606 -40.0606 -40.0538 -40.0538 -40.0538 -40.0538 -40.0345 -40.0345 -40.0289 -40.0289 -40.0289 -40.0289 -40.0197 -40.0197 -40.0197 -40.0197 -40.0160 -40.0160 -39.9771 -39.9771 -35.7487 -35.7487 -35.7432 -35.7432 -35.7202 -35.7202 -35.7202 -35.7202 -35.6998 -35.6998 -35.6622 -35.6622 -35.6437 -35.6437 -35.6437 -35.6437 -35.6332 -35.6332 -35.6332 -35.6332 -35.6139 -35.6139 -35.6139 -35.6139 -35.4955 -35.4955 -35.4869 -35.4869 -35.4590 -35.4590 -35.4590 -35.4590 -35.4440 -35.4440 -35.4440 -35.4440 -35.4336 -35.4336 -35.4336 -35.4336 -35.4324 -35.4324 -35.4115 -35.4115 -35.4026 -35.4026 -35.4026 -35.4026 -32.3584 -32.3584 -32.3371 -32.3371 -32.3371 -32.3371 -32.3369 -32.3369 -32.3172 -32.3172 -32.3172 -32.3172 -32.3171 -32.3171 -32.2973 -32.2973 3.4396 3.4396 5.2480 5.2480 5.2480 5.2480 5.2516 5.2516 7.1438 7.1438 7.2044 7.2044 7.2044 7.2044 8.0224 8.0224 8.0224 8.0224 8.1372 8.1372 8.4101 8.4101 8.4101 8.4101 8.4589 8.4589 8.9179 8.9179 8.9179 8.9179 8.9272 8.9272 8.9272 8.9272 8.9983 8.9983 9.1128 9.1128 9.2651 9.2651 9.2651 9.2651 9.4141 9.4141 9.4141 9.4141 9.4801 9.4801 9.6470 9.6470 9.7373 9.7373 9.7469 9.7469 9.7469 9.7469 9.8075 9.8075 9.8707 9.8707 9.8707 9.8707 9.9539 9.9539 10.0234 10.0234 10.0234 10.0234 10.0816 10.0816 10.2778 10.2778 10.3442 10.3442 10.3442 10.3442 10.4007 10.4007 10.6061 10.6061 10.6061 10.6061 10.6739 10.6739 10.6739 10.6739 10.7822 10.7822 10.8687 10.8687 10.8687 10.8687 10.8895 10.8895 10.9538 10.9538 11.0178 11.0178 11.0178 11.0178 11.2972 11.2972 11.2972 11.2972 11.3085 11.3085 11.4513 11.4513 11.4602 11.4602 11.4602 11.4602 11.4956 11.4956 11.5323 11.5323 11.5323 11.5323 11.6242 11.6242 11.6242 11.6242 11.8939 11.8939 11.9570 11.9570 11.9570 11.9570 12.2740 12.2740 12.4000 12.4000 12.4000 12.4000 13.0721 13.0721 13.0721 13.0721 13.2637 13.2637 13.3530 13.3530 13.6566 13.6566 13.6607 13.6607 13.6607 13.6607 14.6888 14.6888 14.8970 14.8970 14.8970 14.8970 15.6304 15.6304 15.6304 15.6304 15.6515 15.6515 17.3007 17.3007 17.3736 17.3736 17.3736 17.3736 18.4156 18.4156 18.4156 18.4156 18.5534 18.5534 18.5534 18.5534 18.5625 18.5625 18.9053 18.9053 18.9879 18.9879 18.9879 18.9879 19.7795 19.7795 20.9916 20.9916 21.0543 21.0543 21.0543 21.0543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9560 0.9560 0.0298 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 36669 PWs) bands (ev): -71.2215 -71.2215 -71.2132 -71.2132 -71.2096 -71.2096 -71.2082 -71.2082 -71.2065 -71.2065 -71.2042 -71.2042 -71.1998 -71.1998 -71.1980 -71.1980 -71.1975 -71.1975 -71.1949 -71.1949 -71.1944 -71.1944 -71.1941 -71.1941 -40.0635 -40.0628 -40.0620 -40.0615 -40.0586 -40.0577 -40.0554 -40.0524 -40.0511 -40.0479 -40.0458 -40.0427 -40.0325 -40.0314 -40.0268 -40.0266 -40.0232 -40.0194 -40.0176 -40.0164 -40.0074 -40.0062 -39.9812 -39.9810 -35.7563 -35.7476 -35.7364 -35.7343 -35.7297 -35.7243 -35.7195 -35.7140 -35.7058 -35.6830 -35.6652 -35.6607 -35.6587 -35.6543 -35.6509 -35.6450 -35.6320 -35.6310 -35.6285 -35.6219 -35.6188 -35.6161 -35.6112 -35.6069 -35.5022 -35.4955 -35.4806 -35.4750 -35.4684 -35.4645 -35.4595 -35.4529 -35.4487 -35.4466 -35.4454 -35.4444 -35.4443 -35.4314 -35.4300 -35.4286 -35.4275 -35.4210 -35.4186 -35.4087 -35.4081 -35.4057 -35.4014 -35.4009 -32.3566 -32.3566 -32.3448 -32.3447 -32.3356 -32.3355 -32.3297 -32.3296 -32.3249 -32.3248 -32.3189 -32.3188 -32.3096 -32.3096 -32.2988 -32.2988 3.5986 3.5987 4.6738 4.6740 5.3210 5.3220 5.5060 5.5091 6.8868 6.9469 7.0040 7.0642 7.6629 7.6666 7.8795 7.9106 8.1456 8.2274 8.2367 8.2596 8.3006 8.3690 8.4319 8.4532 8.5023 8.5249 8.8394 8.8485 8.8574 8.9295 8.9614 8.9837 8.9965 9.0144 9.0260 9.0609 9.1881 9.2515 9.2652 9.2757 9.3690 9.3765 9.4107 9.4141 9.4227 9.4671 9.5310 9.5762 9.6192 9.6257 9.6952 9.7004 9.7226 9.7248 9.7516 9.7767 9.7768 9.8199 9.8230 9.8408 9.8552 9.8699 9.8753 9.8987 9.9265 9.9785 10.0529 10.0537 10.0620 10.1058 10.1444 10.1752 10.2370 10.2465 10.3238 10.3561 10.4564 10.4955 10.5117 10.5184 10.5700 10.5786 10.6364 10.6492 10.6830 10.7138 10.7583 10.7631 10.7667 10.7821 10.8550 10.9120 10.9380 10.9446 11.0069 11.0497 11.0516 11.1286 11.1507 11.1632 11.2056 11.2528 11.2557 11.2752 11.3154 11.3163 11.3403 11.3685 11.3731 11.4181 11.4184 11.4293 11.4573 11.4717 11.4924 11.5182 11.5494 11.5526 11.5841 11.6754 11.6981 11.7524 11.7566 11.8043 11.8178 11.8312 12.0263 12.0742 12.2243 12.2323 12.2751 12.2860 12.4980 12.5313 12.7630 12.7814 12.8830 12.8837 13.0540 13.0783 13.2832 13.2998 13.5185 13.5391 13.9497 13.9634 14.2435 14.2757 14.4245 14.4517 14.9497 14.9733 15.0717 15.1378 15.2489 15.2816 15.8903 15.9098 16.3275 16.3532 17.3288 17.3778 17.5239 17.5612 17.6963 17.7267 17.8299 17.8517 18.4442 18.4496 18.4586 18.4804 18.5562 18.5617 18.6646 18.6647 18.6674 18.6735 19.4228 19.4481 19.6526 19.7129 19.9329 19.9424 20.4675 20.4743 20.6659 20.6661 21.1316 21.1518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8383 0.6045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 36634 PWs) bands (ev): -71.2179 -71.2179 -71.2179 -71.2179 -71.2095 -71.2095 -71.2095 -71.2095 -71.2044 -71.2044 -71.2044 -71.2044 -71.1990 -71.1990 -71.1990 -71.1990 -71.1961 -71.1961 -71.1961 -71.1961 -71.1943 -71.1943 -71.1943 -71.1943 -40.0633 -40.0633 -40.0611 -40.0611 -40.0588 -40.0588 -40.0531 -40.0531 -40.0500 -40.0500 -40.0447 -40.0447 -40.0335 -40.0335 -40.0313 -40.0313 -40.0207 -40.0207 -40.0150 -40.0150 -39.9923 -39.9923 -39.9919 -39.9919 -35.7543 -35.7543 -35.7293 -35.7293 -35.7278 -35.7278 -35.7210 -35.7210 -35.6859 -35.6859 -35.6670 -35.6670 -35.6624 -35.6624 -35.6530 -35.6530 -35.6246 -35.6246 -35.6232 -35.6232 -35.6220 -35.6220 -35.6054 -35.6054 -35.5008 -35.5008 -35.4710 -35.4710 -35.4623 -35.4623 -35.4622 -35.4622 -35.4554 -35.4554 -35.4474 -35.4474 -35.4331 -35.4331 -35.4285 -35.4285 -35.4175 -35.4175 -35.4174 -35.4174 -35.4074 -35.4074 -35.4019 -35.4019 -32.3517 -32.3517 -32.3517 -32.3517 -32.3313 -32.3313 -32.3312 -32.3312 -32.3233 -32.3233 -32.3232 -32.3232 -32.3031 -32.3031 -32.3031 -32.3031 4.0457 4.0457 4.0459 4.0459 5.4672 5.4672 5.4688 5.4688 6.8572 6.8572 6.9244 6.9244 7.7815 7.7815 7.8002 7.8002 8.3013 8.3013 8.3583 8.3583 8.5264 8.5264 8.5423 8.5423 8.6126 8.6126 8.7264 8.7264 8.8605 8.8605 8.9092 8.9092 9.0289 9.0289 9.0414 9.0414 9.3027 9.3027 9.3056 9.3056 9.4375 9.4375 9.4656 9.4656 9.5171 9.5171 9.5631 9.5631 9.5905 9.5905 9.6200 9.6200 9.6734 9.6734 9.6786 9.6786 9.7348 9.7348 9.7609 9.7609 9.8294 9.8294 9.8983 9.8983 10.0672 10.0672 10.0763 10.0763 10.2386 10.2386 10.2532 10.2532 10.2959 10.2959 10.3573 10.3573 10.4766 10.4766 10.4856 10.4856 10.4955 10.4955 10.6414 10.6414 10.6624 10.6624 10.6807 10.6807 10.6815 10.6815 10.7120 10.7120 10.8341 10.8341 10.8807 10.8807 11.1191 11.1191 11.1420 11.1420 11.2600 11.2600 11.2672 11.2672 11.3073 11.3073 11.3353 11.3353 11.3885 11.3885 11.3981 11.3981 11.5139 11.5139 11.5315 11.5315 11.6065 11.6065 11.6235 11.6235 11.6968 11.6968 11.7219 11.7219 11.7619 11.7619 11.8848 11.8848 12.2965 12.2965 12.3299 12.3299 12.4713 12.4713 12.5280 12.5280 13.1160 13.1160 13.1507 13.1507 13.2497 13.2497 13.2884 13.2884 13.9825 13.9825 14.0103 14.0103 14.8799 14.8799 14.9253 14.9253 15.4969 15.4969 15.5079 15.5079 16.0379 16.0379 16.0627 16.0627 17.7146 17.7146 17.7401 17.7401 17.8169 17.8169 17.8191 17.8191 18.3830 18.3830 18.3981 18.3981 18.5532 18.5532 18.5584 18.5584 19.2822 19.2822 19.2851 19.2851 20.1945 20.1945 20.2268 20.2268 20.3248 20.3248 20.3432 20.3432 20.9731 20.9750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9839 0.9839 0.7793 0.7793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 36725 PWs) bands (ev): -71.2203 -71.2203 -71.2133 -71.2133 -71.2118 -71.2118 -71.2096 -71.2096 -71.2052 -71.2052 -71.2033 -71.2033 -71.1992 -71.1992 -71.1982 -71.1982 -71.1979 -71.1979 -71.1949 -71.1949 -71.1943 -71.1943 -71.1941 -71.1941 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8.9312 8.9513 9.0320 9.0470 9.0566 9.0884 9.1247 9.2270 9.2593 9.3285 9.3436 9.3745 9.3805 9.3923 9.3983 9.4257 9.4383 9.5071 9.5232 9.5539 9.5888 9.6142 9.6242 9.6540 9.6695 9.6706 9.6912 9.7468 9.7677 9.8614 9.8775 9.8791 9.9061 9.9267 9.9634 9.9655 9.9790 10.0004 10.0589 10.0829 10.1019 10.1655 10.1806 10.2088 10.2747 10.2833 10.3269 10.3536 10.3696 10.3907 10.4246 10.5289 10.5660 10.5961 10.6013 10.6979 10.7244 10.7507 10.7807 10.8155 10.9199 10.9259 10.9596 10.9808 10.9833 10.9943 11.0223 11.0370 11.0756 11.1293 11.1499 11.1568 11.1912 11.2237 11.2546 11.2641 11.2712 11.2907 11.3200 11.3769 11.3926 11.3943 11.4458 11.4582 11.4854 11.4967 11.5110 11.5309 11.5790 11.6014 11.6824 11.7462 11.7483 11.8325 11.8395 11.8556 11.8889 11.9645 11.9942 12.0828 12.0972 12.2924 12.3030 12.3774 12.4186 12.6652 12.6689 12.9426 12.9501 13.3979 13.4098 13.4197 13.4283 13.6493 13.6614 13.7489 13.7930 14.0344 14.0536 14.2912 14.3197 14.8872 14.9016 15.2886 15.3391 15.7623 15.7846 15.8747 15.8874 16.8406 16.8410 17.0046 17.0593 17.7353 17.7434 17.8393 17.8633 18.0444 18.0577 18.2791 18.2869 18.3842 18.3953 18.4988 18.4996 18.5612 18.5641 18.8626 18.8656 19.5827 19.5929 19.8702 19.8992 20.0346 20.0489 20.3762 20.3842 20.5920 20.5934 20.7537 20.7578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0005 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 36730 PWs) bands (ev): -71.2170 -71.2170 -71.2170 -71.2170 -71.2113 -71.2113 -71.2113 -71.2113 -71.2033 -71.2033 -71.2033 -71.2033 -71.1996 -71.1996 -71.1996 -71.1996 -71.1957 -71.1957 -71.1957 -71.1957 -71.1942 -71.1942 -71.1942 -71.1942 -40.0639 -40.0639 -40.0605 -40.0605 -40.0595 -40.0595 -40.0553 -40.0553 -40.0477 -40.0477 -40.0436 -40.0436 -40.0365 -40.0365 -40.0340 -40.0340 -40.0142 -40.0142 -40.0105 -40.0105 -39.9954 -39.9954 -39.9946 -39.9946 -35.7542 -35.7542 -35.7401 -35.7401 -35.7206 -35.7206 -35.7106 -35.7106 -35.6896 -35.6896 -35.6715 -35.6715 -35.6609 -35.6609 -35.6482 -35.6482 -35.6381 -35.6381 -35.6290 -35.6290 -35.6103 -35.6103 -35.6025 -35.6025 -35.4986 -35.4986 -35.4804 -35.4804 -35.4621 -35.4621 -35.4595 -35.4595 -35.4520 -35.4520 -35.4443 -35.4443 -35.4342 -35.4342 -35.4282 -35.4282 -35.4184 -35.4184 -35.4175 -35.4175 -35.4068 -35.4068 -35.4031 -35.4031 -32.3508 -32.3508 -32.3507 -32.3507 -32.3346 -32.3346 -32.3346 -32.3346 -32.3201 -32.3201 -32.3200 -32.3200 -32.3040 -32.3040 -32.3040 -32.3040 4.1488 4.1488 4.1503 4.1503 5.1979 5.1979 5.2018 5.2018 7.1875 7.1875 7.2543 7.2543 7.7926 7.7926 7.8052 7.8052 8.1718 8.1718 8.2262 8.2262 8.4371 8.4371 8.4774 8.4774 8.7053 8.7053 8.7239 8.7239 8.9615 8.9615 8.9889 8.9889 9.1117 9.1117 9.1468 9.1468 9.2589 9.2589 9.2662 9.2662 9.3890 9.3890 9.4222 9.4222 9.5072 9.5072 9.5240 9.5240 9.5407 9.5407 9.5681 9.5681 9.6166 9.6166 9.6428 9.6428 9.6823 9.6823 9.7480 9.7480 9.8253 9.8253 9.8857 9.8857 9.9541 9.9541 10.0141 10.0141 10.0961 10.0961 10.1988 10.1988 10.2744 10.2744 10.3457 10.3457 10.4492 10.4492 10.5074 10.5074 10.5773 10.5773 10.6283 10.6283 10.6655 10.6655 10.7003 10.7003 10.7773 10.7773 10.7997 10.7997 10.9109 10.9109 10.9507 10.9507 11.0478 11.0478 11.0896 11.0896 11.1924 11.1924 11.2312 11.2312 11.2709 11.2709 11.3080 11.3080 11.3675 11.3675 11.4494 11.4494 11.5023 11.5023 11.5499 11.5499 11.6141 11.6141 11.6359 11.6359 11.6927 11.6927 11.7574 11.7574 11.9276 11.9276 11.9892 11.9892 12.1434 12.1434 12.1952 12.1952 12.5073 12.5073 12.5524 12.5524 13.1409 13.1409 13.1703 13.1703 13.4439 13.4439 13.4584 13.4584 13.8907 13.8907 13.9080 13.9080 14.8377 14.8377 14.8706 14.8706 15.6177 15.6177 15.6349 15.6349 16.4023 16.4023 16.4321 16.4321 17.3318 17.3318 17.3687 17.3687 18.1478 18.1478 18.1560 18.1560 18.4014 18.4014 18.4120 18.4120 18.5449 18.5449 18.5662 18.5662 19.3861 19.3861 19.4062 19.4062 20.0008 20.0008 20.0169 20.0169 20.3205 20.3205 20.3418 20.3418 20.6140 20.6143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 36708 PWs) bands (ev): -71.2147 -71.2147 -71.2147 -71.2147 -71.2142 -71.2142 -71.2142 -71.2142 -71.2018 -71.2018 -71.2018 -71.2018 -71.2009 -71.2009 -71.2009 -71.2009 -71.1947 -71.1947 -71.1947 -71.1947 -71.1946 -71.1946 -71.1946 -71.1946 -40.0625 -40.0625 -40.0625 -40.0625 -40.0587 -40.0587 -40.0587 -40.0587 -40.0427 -40.0427 -40.0427 -40.0427 -40.0386 -40.0386 -40.0386 -40.0386 -40.0040 -40.0040 -40.0040 -40.0040 -40.0014 -40.0014 -40.0014 -40.0014 -35.7499 -35.7499 -35.7499 -35.7499 -35.7093 -35.7093 -35.7093 -35.7093 -35.6853 -35.6853 -35.6853 -35.6853 -35.6518 -35.6518 -35.6518 -35.6518 -35.6386 -35.6386 -35.6386 -35.6386 -35.6027 -35.6027 -35.6027 -35.6027 -35.4914 -35.4914 -35.4914 -35.4914 -35.4621 -35.4621 -35.4621 -35.4621 -35.4430 -35.4430 -35.4430 -35.4430 -35.4330 -35.4330 -35.4330 -35.4330 -35.4179 -35.4179 -35.4179 -35.4179 -35.4054 -35.4054 -35.4054 -35.4054 -32.3496 -32.3496 -32.3496 -32.3496 -32.3373 -32.3373 -32.3373 -32.3373 -32.3175 -32.3175 -32.3175 -32.3175 -32.3050 -32.3050 -32.3050 -32.3050 4.3068 4.3068 4.3068 4.3068 4.9182 4.9182 4.9182 4.9182 7.7447 7.7447 7.7447 7.7447 7.7860 7.7860 7.7860 7.7860 7.8857 7.8857 7.8857 7.8857 8.3253 8.3253 8.3253 8.3253 8.8497 8.8497 8.8497 8.8497 8.9934 8.9934 8.9934 8.9934 9.1615 9.1615 9.1615 9.1615 9.2700 9.2700 9.2700 9.2700 9.4183 9.4183 9.4183 9.4183 9.4602 9.4602 9.4602 9.4602 9.5063 9.5063 9.5063 9.5063 9.6560 9.6560 9.6560 9.6560 9.7077 9.7077 9.7077 9.7077 9.8097 9.8097 9.8097 9.8097 9.9054 9.9054 9.9054 9.9054 9.9319 9.9319 9.9319 9.9319 10.3803 10.3803 10.3803 10.3803 10.4119 10.4119 10.4119 10.4119 10.5933 10.5933 10.5933 10.5933 10.7246 10.7246 10.7246 10.7246 10.8179 10.8179 10.8179 10.8179 11.0466 11.0466 11.0466 11.0466 11.0667 11.0667 11.0667 11.0667 11.1966 11.1966 11.1966 11.1966 11.3178 11.3178 11.3178 11.3178 11.3901 11.3901 11.3901 11.3901 11.5162 11.5162 11.5162 11.5162 11.6626 11.6626 11.6626 11.6626 11.7573 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17.8590 18.1092 18.1257 18.1874 18.1978 18.2147 18.2276 18.3895 18.4086 18.7305 18.7469 19.5657 19.5969 19.5978 19.6102 19.6768 19.6813 20.0661 20.0847 20.2742 20.3081 20.4888 20.4949 20.5004 20.5128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-35.6180 -35.6180 -35.5939 -35.5939 -35.4963 -35.4963 -35.4819 -35.4819 -35.4697 -35.4697 -35.4626 -35.4626 -35.4460 -35.4460 -35.4406 -35.4406 -35.4313 -35.4313 -35.4275 -35.4275 -35.4197 -35.4197 -35.4178 -35.4178 -35.4075 -35.4075 -35.4050 -35.4050 -32.3497 -32.3497 -32.3496 -32.3496 -32.3372 -32.3372 -32.3371 -32.3371 -32.3176 -32.3176 -32.3175 -32.3175 -32.3050 -32.3050 -32.3050 -32.3050 4.2423 4.2423 4.2443 4.2443 5.0295 5.0295 5.0336 5.0336 7.3821 7.3821 7.4439 7.4439 7.8464 7.8464 7.8743 7.8743 8.0933 8.0933 8.1524 8.1524 8.4746 8.4746 8.5202 8.5202 8.6790 8.6790 8.7292 8.7292 8.9198 8.9198 8.9432 8.9432 9.0834 9.0834 9.1278 9.1278 9.2192 9.2192 9.2414 9.2414 9.3435 9.3435 9.3709 9.3709 9.4470 9.4470 9.4630 9.4630 9.4977 9.4977 9.5189 9.5189 9.5685 9.5685 9.6041 9.6041 9.7020 9.7020 9.7468 9.7468 9.7705 9.7705 9.8043 9.8043 10.0065 10.0065 10.0443 10.0443 10.1293 10.1293 10.1988 10.1988 10.2925 10.2925 10.3807 10.3807 10.4514 10.4514 10.5132 10.5132 10.5696 10.5696 10.6292 10.6292 10.6938 10.6938 10.7232 10.7232 10.7866 10.7866 10.8479 10.8479 10.9084 10.9084 10.9439 10.9439 11.0768 11.0768 11.1138 11.1138 11.1442 11.1442 11.1824 11.1824 11.2263 11.2263 11.2512 11.2512 11.3399 11.3399 11.4185 11.4185 11.4887 11.4887 11.5604 11.5604 11.6578 11.6578 11.6826 11.6826 11.7426 11.7426 11.8150 11.8150 11.8345 11.8345 11.8721 11.8721 12.1913 12.1913 12.2040 12.2040 12.4499 12.4499 12.4672 12.4672 13.0375 13.0375 13.0698 13.0698 13.7145 13.7145 13.7610 13.7610 14.1796 14.1796 14.1996 14.1996 15.0151 15.0151 15.0494 15.0494 15.5198 15.5198 15.5739 15.5739 16.4615 16.4615 16.5010 16.5010 17.3900 17.3900 17.4307 17.4307 17.7619 17.7619 17.7954 17.7954 18.1379 18.1379 18.1439 18.1439 19.0428 19.0428 19.0650 19.0650 19.3174 19.3174 19.3389 19.3389 19.7816 19.7816 19.7974 19.7974 20.3381 20.3381 20.3564 20.3564 20.5877 20.5883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.2500-0.5000-0.5000 ( 36628 PWs) bands (ev): -71.2145 -71.2145 -71.2145 -71.2145 -71.2140 -71.2140 -71.2140 -71.2140 -71.2023 -71.2023 -71.2023 -71.2023 -71.2016 -71.2016 -71.2016 -71.2016 -71.1943 -71.1943 -71.1943 -71.1943 -71.1943 -71.1943 -71.1943 -71.1943 -40.0637 -40.0637 -40.0632 -40.0632 -40.0618 -40.0618 -40.0588 -40.0588 -40.0403 -40.0403 -40.0397 -40.0397 -40.0375 -40.0375 -40.0367 -40.0367 -40.0062 -40.0062 -40.0034 -40.0034 -40.0023 -40.0023 -40.0020 -40.0020 -35.7606 -35.7606 -35.7354 -35.7354 -35.7170 -35.7170 -35.7058 -35.7058 -35.6875 -35.6875 -35.6753 -35.6753 -35.6595 -35.6595 -35.6512 -35.6512 -35.6410 -35.6410 -35.6332 -35.6332 -35.6187 -35.6187 -35.5896 -35.5896 -35.4892 -35.4892 -35.4891 -35.4891 -35.4727 -35.4727 -35.4668 -35.4668 -35.4410 -35.4410 -35.4348 -35.4348 -35.4308 -35.4308 -35.4294 -35.4294 -35.4196 -35.4196 -35.4173 -35.4173 -35.4088 -35.4088 -35.4069 -35.4069 -32.3482 -32.3482 -32.3481 -32.3481 -32.3398 -32.3398 -32.3398 -32.3398 -32.3150 -32.3150 -32.3150 -32.3150 -32.3064 -32.3064 -32.3064 -32.3064 4.3891 4.3891 4.3906 4.3906 4.8188 4.8188 4.8209 4.8209 7.6700 7.6700 7.6987 7.6987 7.8528 7.8528 7.8570 7.8570 8.0911 8.0911 8.1128 8.1128 8.3603 8.3603 8.3804 8.3804 8.7316 8.7316 8.7551 8.7551 8.9560 8.9560 8.9761 8.9761 9.0625 9.0625 9.0727 9.0727 9.1872 9.1872 9.1969 9.1969 9.2484 9.2484 9.2550 9.2550 9.3667 9.3667 9.3884 9.3884 9.5360 9.5360 9.5674 9.5674 9.6238 9.6238 9.6435 9.6435 9.7226 9.7226 9.7339 9.7339 9.7592 9.7592 9.7764 9.7764 9.9343 9.9343 9.9946 9.9946 10.0068 10.0068 10.0491 10.0491 10.3367 10.3367 10.3830 10.3830 10.4425 10.4425 10.4552 10.4552 10.6275 10.6275 10.6704 10.6704 10.7403 10.7403 10.7906 10.7906 10.8989 10.8989 10.9242 10.9242 10.9566 10.9566 10.9650 10.9650 11.0047 11.0047 11.0702 11.0702 11.0984 11.0984 11.1378 11.1378 11.2365 11.2365 11.2824 11.2824 11.3885 11.3885 11.4321 11.4321 11.4593 11.4593 11.4977 11.4977 11.5764 11.5764 11.5858 11.5858 11.7897 11.7897 11.7925 11.7925 11.9889 11.9889 12.0035 12.0035 12.2010 12.2010 12.2063 12.2063 12.2584 12.2584 12.2634 12.2634 13.1172 13.1172 13.1233 13.1233 13.7053 13.7053 13.7521 13.7521 14.6414 14.6414 14.7273 14.7273 15.1984 15.1984 15.2501 15.2501 15.5446 15.5446 15.5803 15.5803 16.3697 16.3697 16.3928 16.3928 17.3049 17.3049 17.3212 17.3212 17.8154 17.8154 17.8192 17.8192 17.9617 17.9617 17.9675 17.9675 18.8676 18.8676 18.8863 18.8863 19.2520 19.2520 19.2627 19.2627 19.7164 19.7164 19.7179 19.7179 20.4136 20.4136 20.4196 20.4196 20.5229 20.5240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 36816 PWs) bands (ev): -71.2140 -71.2140 -71.2140 -71.2140 -71.2140 -71.2140 -71.2140 -71.2140 -71.2025 -71.2025 -71.2025 -71.2025 -71.2025 -71.2025 -71.2025 -71.2025 -71.1940 -71.1940 -71.1940 -71.1940 -71.1940 -71.1940 -71.1940 -71.1940 -40.0641 -40.0641 -40.0641 -40.0641 -40.0641 -40.0641 -40.0596 -40.0596 -40.0368 -40.0368 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9.2493 9.2493 9.2493 9.2493 9.2493 9.2493 9.5309 9.5309 9.5916 9.5916 9.5916 9.5916 9.5916 9.5916 9.8079 9.8079 9.8807 9.8807 9.8807 9.8807 9.8807 9.8807 10.0068 10.0068 10.0068 10.0068 10.0068 10.0068 10.1294 10.1294 10.2150 10.2150 10.2150 10.2150 10.2150 10.2150 10.3685 10.3685 10.8138 10.8138 10.8138 10.8138 10.8138 10.8138 10.8394 10.8394 10.8533 10.8533 10.9546 10.9546 10.9546 10.9546 10.9546 10.9546 10.9708 10.9708 11.0743 11.0743 11.0743 11.0743 11.0743 11.0743 11.2376 11.2376 11.2376 11.2376 11.2376 11.2376 11.2944 11.2944 11.5005 11.5005 11.5005 11.5005 11.5005 11.5005 11.6470 11.6470 11.7127 11.7127 11.8351 11.8351 11.8351 11.8351 11.8351 11.8351 12.3107 12.3107 12.3107 12.3107 12.3107 12.3107 12.3275 12.3275 13.5462 13.5462 13.5462 13.5462 13.5462 13.5462 13.5595 13.5595 15.0982 15.0982 15.2390 15.2390 15.2390 15.2390 15.2390 15.2390 16.1773 16.1773 16.1773 16.1773 16.1773 16.1773 16.1815 16.1815 17.2307 17.2307 17.2307 17.2307 17.2307 17.2307 17.2945 17.2945 17.9471 17.9471 17.9946 17.9946 17.9946 17.9946 17.9946 17.9946 19.5575 19.5575 19.5615 19.5615 19.5615 19.5615 19.5615 19.5615 20.5076 20.5076 20.5076 20.5076 20.5076 20.5076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.3056 ev ! total energy = -3258.79609248 Ry Harris-Foulkes estimate = -3258.79609248 Ry estimated scf accuracy < 4.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1615.16429753 Ry hartree contribution = 908.95756677 Ry xc contribution = -411.51577231 Ry ewald contribution = -2141.07329907 Ry smearing contrib. (-TS) = -0.00029035 Ry convergence has been achieved in 9 iterations Writing output data file Li2BPd3.save init_run : 24.65s CPU 18.34s WALL ( 1 calls) electrons : 758.91s CPU 574.49s WALL ( 1 calls) Called by init_run: wfcinit : 22.04s CPU 16.71s WALL ( 1 calls) potinit : 0.35s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 578.66s CPU 479.74s WALL ( 10 calls) sum_band : 170.67s CPU 88.72s WALL ( 10 calls) v_of_rho : 0.45s CPU 0.23s WALL ( 10 calls) v_h : 0.04s CPU 0.02s WALL ( 10 calls) v_xc : 0.41s CPU 0.21s WALL ( 10 calls) newd : 9.23s CPU 5.75s WALL ( 10 calls) mix_rho : 0.44s CPU 0.22s WALL ( 10 calls) Called by c_bands: init_us_2 : 2.64s CPU 1.41s WALL ( 210 calls) cegterg : 547.90s CPU 463.66s WALL ( 100 calls) Called by sum_band: sum_band:bec : 6.60s CPU 3.34s WALL ( 100 calls) addusdens : 6.44s CPU 4.24s WALL ( 10 calls) Called by *egterg: h_psi : 340.32s CPU 255.52s WALL ( 426 calls) s_psi : 42.64s CPU 42.55s WALL ( 426 calls) g_psi : 1.01s CPU 1.03s WALL ( 316 calls) cdiaghg : 79.64s CPU 80.78s WALL ( 406 calls) cegterg:over : 35.36s CPU 35.30s WALL ( 316 calls) cegterg:upda : 27.88s CPU 29.02s WALL ( 316 calls) cegterg:last : 13.02s CPU 13.07s WALL ( 100 calls) cdiaghg:chol : 5.49s CPU 5.58s WALL ( 406 calls) cdiaghg:inve : 4.29s CPU 4.36s WALL ( 406 calls) cdiaghg:para : 8.75s CPU 8.74s WALL ( 812 calls) Called by h_psi: h_psi:vloc : 274.47s CPU 190.21s WALL ( 426 calls) h_psi:vnl : 62.92s CPU 62.99s WALL ( 426 calls) add_vuspsi : 31.65s CPU 31.75s WALL ( 426 calls) General routines calbec : 66.03s CPU 48.98s WALL ( 526 calls) fft : 1.94s CPU 1.03s WALL ( 304 calls) ffts : 0.46s CPU 0.24s WALL ( 80 calls) fftw : 370.05s CPU 234.14s WALL ( 381524 calls) interpolate : 0.76s CPU 0.39s WALL ( 80 calls) Parallel routines fft_scatter : 74.60s CPU 60.92s WALL ( 381908 calls) PWSCF : 13m19.86s CPU 10m26.89s WALL This run was terminated on: 0:35: 5 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=