Program PWSCF v.5.4.0 starts on 22Mar2017 at 7:54:12 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 111 33 9 7529 1215 181 Max 112 34 10 7536 1236 188 Sum 8045 2393 673 542393 88183 13205 bravais-lattice index = 14 lattice parameter (alat) = 12.5100 a.u. unit-cell volume = 1957.8097 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 260.00 number of Kohn-Sham states= 312 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 12.509986 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 V 13.00 50.94150 V( 1.00) Ga 13.00 69.72300 Ga( 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: 542393 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 88183 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.50 Mb ( 316, 312) NL pseudopotentials 1.64 Mb ( 158, 680) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.06 Mb ( 7531) G-vector shells 0.01 Mb ( 1566) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.02 Mb ( 316, 1248) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 6.47 Mb ( 680, 2, 312) Arrays for rho mixing 2.85 Mb ( 23328, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 259.96740, renormalised to 260.00000 Starting wfc are 384 randomized atomic wfcs total cpu time spent up to now is 15.8 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 4.2 total cpu time spent up to now is 81.4 secs total energy = -3114.37894356 Ry Harris-Foulkes estimate = -3114.95675627 Ry estimated scf accuracy < 0.84426043 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 3.2 total cpu time spent up to now is 126.9 secs total energy = -3114.57737256 Ry Harris-Foulkes estimate = -3114.82334192 Ry estimated scf accuracy < 0.43112750 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 3.0 total cpu time spent up to now is 165.7 secs total energy = -3114.67335739 Ry Harris-Foulkes estimate = -3114.69192227 Ry estimated scf accuracy < 0.03498410 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 5.3 total cpu time spent up to now is 213.1 secs total energy = -3114.67973272 Ry Harris-Foulkes estimate = -3114.69184361 Ry estimated scf accuracy < 0.03162404 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 3.2 total cpu time spent up to now is 249.1 secs total energy = -3114.68562856 Ry Harris-Foulkes estimate = -3114.68611986 Ry estimated scf accuracy < 0.00115666 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 5.8 total cpu time spent up to now is 296.1 secs total energy = -3114.68600693 Ry Harris-Foulkes estimate = -3114.68604053 Ry estimated scf accuracy < 0.00007362 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 3.3 total cpu time spent up to now is 336.2 secs total energy = -3114.68602547 Ry Harris-Foulkes estimate = -3114.68602611 Ry estimated scf accuracy < 0.00000144 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-10, avg # of iterations = 4.5 total cpu time spent up to now is 397.2 secs total energy = -3114.68602640 Ry Harris-Foulkes estimate = -3114.68602645 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-11, avg # of iterations = 3.1 total cpu time spent up to now is 431.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11067 PWs) bands (ev): -49.4696 -49.4696 -49.4242 -49.4242 -49.4242 -49.4242 -49.4242 -49.4242 -49.4159 -49.4159 -49.4159 -49.4159 -49.4159 -49.4159 -49.3914 -49.3914 -49.3914 -49.3914 -49.3914 -49.3914 -49.3835 -49.3835 -49.3835 -49.3835 -23.8740 -23.8740 -23.8740 -23.8740 -23.8576 -23.8576 -23.8576 -23.8576 -23.8526 -23.8526 -23.8293 -23.8293 -23.8051 -23.8051 -23.8051 -23.8051 -23.7946 -23.7946 -23.7946 -23.7946 -23.7803 -23.7803 -23.6974 -23.6974 -23.1311 -23.1311 -23.1081 -23.1081 -23.0760 -23.0760 -23.0760 -23.0760 -23.0728 -23.0728 -23.0667 -23.0667 -23.0667 -23.0667 -23.0438 -23.0438 -22.9956 -22.9956 -22.9900 -22.9900 -22.9900 -22.9900 -22.9760 -22.9760 -22.9760 -22.9760 -22.9600 -22.9600 -22.9323 -22.9323 -22.9323 -22.9323 -22.9222 -22.9222 -22.9031 -22.9031 -22.8692 -22.8692 -22.8692 -22.8692 -22.8354 -22.8354 -22.8354 -22.8354 -22.7924 -22.7924 -22.7924 -22.7924 -0.3630 -0.3630 -0.3630 -0.3630 -0.3468 -0.3468 -0.3468 -0.3468 -0.3105 -0.3105 -0.3105 -0.3105 -0.2963 -0.2963 -0.2963 -0.2963 -0.2939 -0.2939 -0.2851 -0.2851 -0.2351 -0.2351 -0.2238 -0.2238 -0.2238 -0.2238 -0.1956 -0.1956 -0.1956 -0.1956 -0.1866 -0.1866 0.0371 0.0371 0.1324 0.1324 0.1324 0.1324 0.1569 0.1569 0.1904 0.1904 0.1978 0.1978 0.1978 0.1978 0.2177 0.2177 0.2177 0.2177 0.2524 0.2524 0.2524 0.2524 0.2814 0.2814 0.3036 0.3036 0.3199 0.3199 0.3199 0.3199 0.3410 0.3410 0.3545 0.3545 0.3811 0.3811 0.3811 0.3811 0.4132 0.4132 0.4230 0.4230 0.4230 0.4230 0.4421 0.4421 0.4421 0.4421 4.0566 4.0566 6.4357 6.4357 6.4357 6.4357 6.4358 6.4358 8.1874 8.1874 8.1934 8.1934 8.1934 8.1934 10.4794 10.4794 10.4794 10.4794 10.4948 10.4948 10.9366 10.9366 10.9366 10.9366 11.3407 11.3407 11.8451 11.8451 11.8917 11.8917 11.8984 11.8984 11.8984 11.8984 12.4189 12.4189 12.4587 12.4587 12.4587 12.4587 12.8493 12.8493 12.9995 12.9995 12.9995 12.9995 12.9996 12.9996 13.3872 13.3872 13.3872 13.3872 13.4223 13.4223 13.4264 13.4264 13.4264 13.4264 13.7517 13.7517 13.7576 13.7576 13.7576 13.7576 13.8557 13.8557 13.8637 13.8637 13.8851 13.8851 13.9118 13.9118 13.9118 13.9118 14.5826 14.5826 14.5826 14.5826 14.5844 14.5844 14.9787 14.9787 14.9787 14.9787 14.9851 14.9851 14.9851 14.9851 14.9874 14.9874 15.0245 15.0245 15.0245 15.0245 15.0554 15.0554 15.0554 15.0554 15.0588 15.0588 15.4126 15.4126 15.4126 15.4126 15.4286 15.4286 15.5537 15.5537 15.5539 15.5539 15.5539 15.5539 16.1569 16.1569 16.1622 16.1622 16.1622 16.1622 16.1822 16.1822 16.1965 16.1965 16.1965 16.1965 16.2120 16.2120 16.2120 16.2120 16.2241 16.2241 16.3639 16.3639 16.3639 16.3639 16.7397 16.7402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.9955 0.9955 0.9949 0.9949 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 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 11020 PWs) bands (ev): -49.4656 -49.4656 -49.4389 -49.4389 -49.4221 -49.4221 -49.4199 -49.4199 -49.4172 -49.4172 -49.4160 -49.4160 -49.4094 -49.4094 -49.3955 -49.3955 -49.3931 -49.3931 -49.3865 -49.3865 -49.3838 -49.3838 -49.3833 -49.3833 -23.8780 -23.8745 -23.8727 -23.8696 -23.8661 -23.8629 -23.8560 -23.8505 -23.8476 -23.8439 -23.8288 -23.8283 -23.8196 -23.8121 -23.8121 -23.8067 -23.8024 -23.8001 -23.7955 -23.7930 -23.7615 -23.7534 -23.7053 -23.7046 -23.1396 -23.1236 -23.1134 -23.0880 -23.0866 -23.0834 -23.0828 -23.0787 -23.0703 -23.0700 -23.0645 -23.0620 -23.0558 -23.0508 -23.0390 -23.0353 -23.0133 -23.0086 -23.0032 -23.0021 -22.9995 -22.9919 -22.9819 -22.9776 -22.9615 -22.9604 -22.9509 -22.9476 -22.9471 -22.9438 -22.9385 -22.9334 -22.9198 -22.9149 -22.9036 -22.8973 -22.8845 -22.8784 -22.8587 -22.8528 -22.8423 -22.8328 -22.8222 -22.8123 -22.8106 -22.8011 -22.7963 -22.7931 -0.3665 -0.3638 -0.3600 -0.3579 -0.3546 -0.3491 -0.3489 -0.3442 -0.3309 -0.3150 -0.3107 -0.3103 -0.3042 -0.2986 -0.2953 -0.2918 -0.2790 -0.2752 -0.2742 -0.2735 -0.2421 -0.2359 -0.2342 -0.2292 -0.2251 -0.2160 -0.2007 -0.2000 -0.1999 -0.1978 -0.1890 -0.1725 0.0337 0.0703 0.1151 0.1174 0.1329 0.1446 0.1508 0.1594 0.1656 0.1794 0.1830 0.1915 0.2040 0.2098 0.2103 0.2209 0.2261 0.2345 0.2372 0.2501 0.2609 0.2675 0.2810 0.2872 0.2900 0.3078 0.3176 0.3187 0.3334 0.3384 0.3441 0.3449 0.3493 0.3645 0.3721 0.3776 0.3869 0.3941 0.4051 0.4057 0.4071 0.4132 0.4240 0.4303 0.4360 0.4381 0.4387 0.4537 4.2595 4.2596 5.6491 5.6496 6.5886 6.5886 7.0265 7.0279 7.5254 7.5281 8.0087 8.0121 9.1298 9.1363 9.9403 9.9580 10.4208 10.4314 10.5759 10.5965 10.9773 10.9801 11.1031 11.1128 11.3364 11.3444 11.5189 11.5256 11.7662 11.7745 12.1067 12.1268 12.1711 12.1873 12.3311 12.3431 12.4432 12.4571 12.5533 12.5537 12.6493 12.6505 12.8564 12.8606 12.9774 12.9812 13.0744 13.0766 13.2694 13.2698 13.3077 13.3097 13.3911 13.3922 13.4690 13.4701 13.5723 13.5734 13.6589 13.6599 13.6699 13.6748 13.7897 13.7929 13.8206 13.8310 13.8404 13.8423 13.9433 13.9467 13.9540 13.9623 14.2803 14.2819 14.2989 14.3018 14.3550 14.3551 14.5701 14.5878 14.6416 14.6518 14.6528 14.6568 14.8573 14.8594 14.9618 14.9716 15.0358 15.0539 15.1351 15.1788 15.2120 15.2318 15.3026 15.3128 15.3380 15.3401 15.3499 15.3703 15.3718 15.3892 15.4546 15.4590 15.4906 15.4959 15.5789 15.5790 15.6218 15.6262 15.6415 15.6598 16.0331 16.0358 16.1137 16.1328 16.1338 16.1369 16.1416 16.1532 16.1833 16.1886 16.1980 16.2013 16.2618 16.2624 16.3150 16.3169 16.3204 16.3335 16.4209 16.4259 16.4943 16.4960 16.7110 16.7149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9935 0.7450 0.5794 0.5615 0.4877 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 k = 0.0000 0.0000-0.5000 ( 11052 PWs) bands (ev): -49.4544 -49.4544 -49.4544 -49.4544 -49.4195 -49.4195 -49.4195 -49.4195 -49.4171 -49.4171 -49.4171 -49.4171 -49.4034 -49.4034 -49.4034 -49.4034 -49.3875 -49.3875 -49.3875 -49.3875 -49.3837 -49.3837 -49.3837 -49.3837 -23.8737 -23.8737 -23.8721 -23.8721 -23.8659 -23.8659 -23.8611 -23.8611 -23.8300 -23.8300 -23.8264 -23.8264 -23.8220 -23.8220 -23.8143 -23.8143 -23.8067 -23.8067 -23.7978 -23.7978 -23.7281 -23.7281 -23.7247 -23.7247 -23.1349 -23.1349 -23.0957 -23.0957 -23.0886 -23.0886 -23.0795 -23.0795 -23.0709 -23.0709 -23.0582 -23.0582 -23.0368 -23.0368 -23.0341 -23.0341 -23.0217 -23.0217 -23.0171 -23.0171 -22.9930 -22.9930 -22.9736 -22.9736 -22.9703 -22.9703 -22.9654 -22.9654 -22.9389 -22.9389 -22.9243 -22.9243 -22.9176 -22.9176 -22.9078 -22.9078 -22.8717 -22.8717 -22.8601 -22.8601 -22.8224 -22.8224 -22.8167 -22.8167 -22.8068 -22.8068 -22.8066 -22.8066 -0.3633 -0.3633 -0.3608 -0.3608 -0.3530 -0.3530 -0.3507 -0.3507 -0.3266 -0.3266 -0.3121 -0.3121 -0.3049 -0.3049 -0.2925 -0.2925 -0.2582 -0.2582 -0.2563 -0.2563 -0.2551 -0.2551 -0.2403 -0.2403 -0.2162 -0.2162 -0.2071 -0.2071 -0.2002 -0.2002 -0.1781 -0.1781 0.0733 0.0733 0.1080 0.1080 0.1169 0.1169 0.1635 0.1635 0.1660 0.1660 0.1838 0.1838 0.1992 0.1992 0.2199 0.2199 0.2302 0.2302 0.2629 0.2629 0.2630 0.2630 0.2818 0.2818 0.2836 0.2836 0.3317 0.3317 0.3453 0.3453 0.3477 0.3477 0.3693 0.3693 0.3728 0.3728 0.3889 0.3889 0.3949 0.3949 0.3969 0.3969 0.4293 0.4293 0.4330 0.4330 0.4501 0.4501 4.8338 4.8338 4.8340 4.8340 6.9969 6.9969 6.9980 6.9980 7.5568 7.5568 7.5600 7.5600 10.0108 10.0108 10.0310 10.0310 10.0520 10.0520 10.0640 10.0640 11.0605 11.0605 11.0609 11.0609 11.6104 11.6104 11.6254 11.6254 11.6406 11.6406 11.6567 11.6567 12.3603 12.3603 12.3620 12.3620 12.5642 12.5642 12.5765 12.5765 12.5777 12.5777 12.5845 12.5845 12.9835 12.9835 12.9898 12.9898 13.4188 13.4188 13.4195 13.4195 13.4430 13.4430 13.4451 13.4451 13.5805 13.5805 13.5816 13.5816 13.7477 13.7477 13.7510 13.7510 13.9905 13.9905 13.9909 13.9909 14.0185 14.0185 14.0252 14.0252 14.0816 14.0816 14.0865 14.0865 14.3602 14.3602 14.3812 14.3812 14.4395 14.4395 14.4427 14.4427 14.9840 14.9840 14.9845 14.9845 15.1245 15.1245 15.1376 15.1376 15.2685 15.2685 15.2996 15.2996 15.3788 15.3788 15.3904 15.3904 15.5962 15.5962 15.5998 15.5998 15.6706 15.6706 15.6774 15.6774 15.7049 15.7049 15.7073 15.7073 16.0051 16.0051 16.0192 16.0192 16.1163 16.1163 16.1163 16.1163 16.2368 16.2368 16.2512 16.2512 16.3003 16.3003 16.3014 16.3014 16.4469 16.4469 16.4526 16.4526 16.6779 16.6779 16.6798 16.6798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2500 0.2500 ( 10994 PWs) bands (ev): -49.4618 -49.4618 -49.4409 -49.4409 -49.4285 -49.4285 -49.4197 -49.4197 -49.4184 -49.4184 -49.4151 -49.4151 -49.4053 -49.4053 -49.3953 -49.3953 -49.3929 -49.3929 -49.3867 -49.3867 -49.3834 -49.3834 -49.3829 -49.3829 -23.8779 -23.8742 -23.8706 -23.8699 -23.8651 -23.8643 -23.8528 -23.8521 -23.8492 -23.8463 -23.8358 -23.8289 -23.8223 -23.8174 -23.8163 -23.8106 -23.7998 -23.7983 -23.7809 -23.7786 -23.7591 -23.7506 -23.7124 -23.7122 -23.1385 -23.1266 -23.1094 -23.0958 -23.0855 -23.0820 -23.0781 -23.0760 -23.0744 -23.0660 -23.0644 -23.0624 -23.0522 -23.0430 -23.0336 -23.0319 -23.0282 -23.0136 -23.0104 -23.0046 -22.9994 -22.9889 -22.9783 -22.9775 -22.9689 -22.9566 -22.9547 -22.9504 -22.9422 -22.9399 -22.9398 -22.9360 -22.9216 -22.9146 -22.8983 -22.8887 -22.8868 -22.8798 -22.8618 -22.8527 -22.8370 -22.8287 -22.8177 -22.8171 -22.8160 -22.8092 -22.7938 -22.7927 -0.3677 -0.3612 -0.3572 -0.3568 -0.3559 -0.3528 -0.3454 -0.3443 -0.3317 -0.3279 -0.3162 -0.3117 -0.3034 -0.2950 -0.2944 -0.2863 -0.2762 -0.2760 -0.2631 -0.2600 -0.2470 -0.2469 -0.2329 -0.2288 -0.2246 -0.2157 -0.2059 -0.2032 -0.2003 -0.1952 -0.1903 -0.1741 0.0409 0.0864 0.1052 0.1101 0.1374 0.1417 0.1472 0.1582 0.1670 0.1676 0.1803 0.1837 0.2010 0.2087 0.2158 0.2209 0.2303 0.2328 0.2439 0.2446 0.2685 0.2721 0.2797 0.2860 0.2878 0.3066 0.3235 0.3259 0.3305 0.3380 0.3488 0.3530 0.3542 0.3644 0.3715 0.3792 0.3871 0.3912 0.4031 0.4042 0.4052 0.4105 0.4226 0.4307 0.4308 0.4338 0.4444 0.4500 4.4555 4.4555 5.5878 5.5883 6.2477 6.2481 7.0888 7.0893 7.3925 7.3939 8.1990 8.1994 9.2789 9.2890 9.7615 9.7704 10.5522 10.5608 10.6331 10.6386 10.6829 10.6926 11.1762 11.1796 11.2329 11.2429 11.4865 11.4874 11.7953 11.8043 12.1541 12.1675 12.2778 12.2821 12.3301 12.3309 12.4816 12.4869 12.5291 12.5459 12.6189 12.6318 12.8681 12.8699 12.9452 12.9456 13.1334 13.1343 13.1934 13.1939 13.3261 13.3270 13.5044 13.5062 13.5100 13.5129 13.5993 13.5994 13.6207 13.6290 13.6929 13.6950 13.7537 13.7551 13.8043 13.8057 13.8884 13.9006 13.9725 13.9728 13.9858 13.9878 14.1572 14.1578 14.2877 14.2906 14.3446 14.3514 14.4463 14.4515 14.5336 14.5515 14.6317 14.6484 14.7405 14.7461 14.7754 14.7839 15.0620 15.0707 15.2678 15.2868 15.3414 15.3466 15.3881 15.3966 15.4293 15.4363 15.4781 15.4820 15.4963 15.5057 15.5487 15.5504 15.5736 15.5836 15.6112 15.6128 15.6706 15.6803 15.7395 15.7562 15.9950 15.9956 16.0447 16.0494 16.0837 16.0880 16.1133 16.1202 16.1918 16.2033 16.2060 16.2125 16.2693 16.2759 16.3083 16.3098 16.4928 16.4993 16.5255 16.5336 16.5707 16.5721 16.6278 16.6304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9995 0.8584 0.6389 0.0020 0.0013 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 ( 10968 PWs) bands (ev): -49.4519 -49.4519 -49.4519 -49.4519 -49.4259 -49.4259 -49.4259 -49.4259 -49.4162 -49.4162 -49.4162 -49.4162 -49.4005 -49.4005 -49.4005 -49.4005 -49.3877 -49.3877 -49.3877 -49.3877 -49.3833 -49.3833 -49.3833 -49.3833 -23.8737 -23.8737 -23.8696 -23.8696 -23.8650 -23.8650 -23.8599 -23.8599 -23.8419 -23.8419 -23.8396 -23.8396 -23.8195 -23.8195 -23.8140 -23.8140 -23.7903 -23.7903 -23.7848 -23.7848 -23.7339 -23.7339 -23.7308 -23.7308 -23.1321 -23.1321 -23.1042 -23.1042 -23.0841 -23.0841 -23.0804 -23.0804 -23.0695 -23.0695 -23.0547 -23.0547 -23.0423 -23.0423 -23.0373 -23.0373 -23.0206 -23.0206 -23.0031 -23.0031 -22.9962 -22.9962 -22.9878 -22.9878 -22.9689 -22.9689 -22.9592 -22.9592 -22.9357 -22.9357 -22.9281 -22.9281 -22.9172 -22.9172 -22.8937 -22.8937 -22.8777 -22.8777 -22.8577 -22.8577 -22.8431 -22.8431 -22.8144 -22.8144 -22.8049 -22.8049 -22.7997 -22.7997 -0.3646 -0.3646 -0.3565 -0.3565 -0.3515 -0.3515 -0.3476 -0.3476 -0.3297 -0.3297 -0.3222 -0.3222 -0.2993 -0.2993 -0.2879 -0.2879 -0.2642 -0.2642 -0.2579 -0.2579 -0.2482 -0.2482 -0.2365 -0.2365 -0.2177 -0.2177 -0.2097 -0.2097 -0.1990 -0.1990 -0.1830 -0.1830 0.0743 0.0743 0.1053 0.1053 0.1273 0.1273 0.1556 0.1556 0.1621 0.1621 0.1862 0.1862 0.1975 0.1975 0.2157 0.2157 0.2365 0.2365 0.2577 0.2577 0.2634 0.2634 0.2814 0.2814 0.2931 0.2931 0.3312 0.3312 0.3440 0.3440 0.3482 0.3482 0.3688 0.3688 0.3743 0.3743 0.3802 0.3802 0.4028 0.4028 0.4066 0.4066 0.4233 0.4233 0.4353 0.4353 0.4444 0.4444 4.9946 4.9946 4.9949 4.9949 6.5136 6.5136 6.5139 6.5139 7.8796 7.8796 7.8814 7.8814 9.8872 9.8872 9.8979 9.8979 10.0130 10.0130 10.0292 10.0292 11.0712 11.0712 11.0790 11.0790 11.4742 11.4742 11.4828 11.4828 11.8705 11.8705 11.8764 11.8764 12.3048 12.3048 12.3139 12.3139 12.5284 12.5284 12.5333 12.5333 12.7417 12.7417 12.7470 12.7470 13.0713 13.0713 13.0722 13.0722 13.3608 13.3608 13.3642 13.3642 13.4791 13.4791 13.4804 13.4804 13.6125 13.6125 13.6151 13.6151 13.7481 13.7481 13.7504 13.7504 13.9380 13.9380 13.9404 13.9404 13.9882 13.9882 13.9921 13.9921 14.1007 14.1007 14.1109 14.1109 14.3271 14.3271 14.3427 14.3427 14.4970 14.4970 14.5044 14.5044 14.7672 14.7672 14.7871 14.7871 15.0473 15.0473 15.0638 15.0638 15.4652 15.4652 15.4763 15.4763 15.5511 15.5511 15.5586 15.5586 15.6488 15.6488 15.6558 15.6558 15.7041 15.7041 15.7176 15.7176 15.7967 15.7967 15.8058 15.8058 15.9316 15.9316 15.9417 15.9417 16.0617 16.0617 16.0698 16.0698 16.1669 16.1669 16.1752 16.1752 16.3591 16.3591 16.3687 16.3687 16.5691 16.5691 16.5738 16.5738 16.6750 16.6750 16.6827 16.6827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0001 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 = 0.0000-0.5000-0.5000 ( 10968 PWs) bands (ev): -49.4483 -49.4483 -49.4483 -49.4483 -49.4322 -49.4322 -49.4322 -49.4322 -49.4152 -49.4152 -49.4152 -49.4152 -49.3997 -49.3997 -49.3997 -49.3997 -49.3860 -49.3860 -49.3860 -49.3860 -49.3840 -49.3840 -49.3840 -49.3840 -23.8692 -23.8692 -23.8692 -23.8692 -23.8637 -23.8637 -23.8637 -23.8637 -23.8464 -23.8464 -23.8464 -23.8464 -23.8186 -23.8186 -23.8186 -23.8186 -23.7724 -23.7724 -23.7724 -23.7724 -23.7415 -23.7415 -23.7415 -23.7415 -23.1210 -23.1210 -23.1210 -23.1210 -23.0776 -23.0776 -23.0776 -23.0776 -23.0667 -23.0667 -23.0667 -23.0667 -23.0346 -23.0346 -23.0346 -23.0346 -23.0188 -23.0188 -23.0188 -23.0188 -22.9843 -22.9843 -22.9843 -22.9843 -22.9676 -22.9676 -22.9676 -22.9676 -22.9340 -22.9340 -22.9340 -22.9340 -22.8960 -22.8960 -22.8960 -22.8960 -22.8753 -22.8753 -22.8753 -22.8753 -22.8326 -22.8326 -22.8326 -22.8326 -22.7977 -22.7977 -22.7977 -22.7977 -0.3611 -0.3611 -0.3611 -0.3611 -0.3419 -0.3419 -0.3419 -0.3419 -0.3350 -0.3350 -0.3350 -0.3350 -0.2908 -0.2908 -0.2908 -0.2908 -0.2617 -0.2617 -0.2617 -0.2617 -0.2388 -0.2388 -0.2388 -0.2388 -0.2165 -0.2165 -0.2165 -0.2165 -0.1932 -0.1932 -0.1932 -0.1932 0.0899 0.0899 0.0899 0.0899 0.1400 0.1400 0.1400 0.1400 0.1718 0.1718 0.1718 0.1718 0.2060 0.2060 0.2060 0.2060 0.2539 0.2539 0.2539 0.2539 0.2658 0.2658 0.2658 0.2658 0.3170 0.3170 0.3170 0.3170 0.3442 0.3442 0.3442 0.3442 0.3718 0.3718 0.3718 0.3718 0.3911 0.3911 0.3911 0.3911 0.4227 0.4227 0.4227 0.4227 0.4340 0.4340 0.4340 0.4340 5.2518 5.2518 5.2518 5.2518 6.0579 6.0579 6.0579 6.0579 8.1116 8.1116 8.1116 8.1116 9.6813 9.6813 9.6813 9.6813 10.2649 10.2649 10.2649 10.2649 10.5089 10.5089 10.5089 10.5089 11.9715 11.9715 11.9715 11.9715 12.0398 12.0398 12.0398 12.0398 12.2238 12.2238 12.2238 12.2238 12.4983 12.4983 12.4983 12.4983 12.7715 12.7715 12.7715 12.7715 13.0133 13.0133 13.0133 13.0133 13.4059 13.4059 13.4059 13.4059 13.5005 13.5005 13.5005 13.5005 13.6223 13.6223 13.6223 13.6223 13.7877 13.7877 13.7877 13.7877 13.8660 13.8660 13.8660 13.8660 13.9289 13.9289 13.9289 13.9289 14.2063 14.2063 14.2063 14.2063 14.2888 14.2888 14.2888 14.2888 14.4984 14.4984 14.4984 14.4984 14.7526 14.7526 14.7526 14.7526 14.9979 14.9979 14.9979 14.9979 15.4732 15.4732 15.4732 15.4732 15.6790 15.6790 15.6790 15.6790 15.6975 15.6975 15.6975 15.6975 15.8045 15.8045 15.8045 15.8045 15.8890 15.8890 15.8890 15.8890 15.9504 15.9504 15.9504 15.9504 16.0239 16.0239 16.0239 16.0239 16.1145 16.1145 16.1145 16.1145 16.4194 16.4194 16.4194 16.4194 16.5784 16.5784 16.5784 16.5784 16.6594 16.6594 16.6594 16.6594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0008 0.0008 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 = 0.2500 0.2500 0.2500 ( 10981 PWs) bands (ev): -49.4584 -49.4584 -49.4414 -49.4414 -49.4307 -49.4307 -49.4255 -49.4255 -49.4160 -49.4160 -49.4150 -49.4150 -49.4049 -49.4049 -49.3969 -49.3969 -49.3906 -49.3906 -49.3864 -49.3864 -49.3829 -49.3829 -49.3823 -49.3823 -23.8775 -23.8771 -23.8707 -23.8699 -23.8637 -23.8619 -23.8576 -23.8535 -23.8515 -23.8489 -23.8365 -23.8301 -23.8201 -23.8179 -23.8141 -23.8127 -23.7919 -23.7898 -23.7776 -23.7723 -23.7621 -23.7500 -23.7201 -23.7187 -23.1379 -23.1235 -23.1080 -23.1002 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4.6441 5.6105 5.6112 6.1040 6.1043 6.7858 6.7860 7.5140 7.5152 8.1953 8.1977 9.1030 9.1118 9.9191 9.9274 10.0186 10.0252 10.6600 10.6605 10.8471 10.8474 11.3165 11.3356 11.5018 11.5065 11.5305 11.5383 12.0231 12.0265 12.1148 12.1192 12.1216 12.1364 12.3585 12.3623 12.4424 12.4701 12.6235 12.6259 12.7212 12.7327 12.9092 12.9136 12.9527 12.9583 13.0544 13.0658 13.2022 13.2041 13.3559 13.3602 13.5482 13.5487 13.5521 13.5566 13.5894 13.5927 13.6160 13.6237 13.7538 13.7550 13.7776 13.7852 13.7892 13.7914 13.8657 13.8770 13.8770 13.8807 13.8838 13.8864 14.1396 14.1435 14.1962 14.1982 14.3041 14.3073 14.3809 14.3815 14.4694 14.4711 14.6638 14.6689 14.6798 14.6830 14.6914 14.6925 15.1137 15.1171 15.2928 15.3067 15.3348 15.3499 15.3512 15.3643 15.4916 15.4999 15.5032 15.5126 15.5479 15.5540 15.6723 15.6792 15.7024 15.7065 15.7084 15.7140 15.7653 15.7700 15.8167 15.8255 15.9648 15.9743 16.0525 16.0532 16.0844 16.0887 16.0901 16.0940 16.1803 16.1825 16.2541 16.2687 16.2859 16.2867 16.3375 16.3443 16.3505 16.3563 16.5821 16.5916 16.6167 16.6320 16.6663 16.6843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3629 0.2823 0.1494 0.1219 0.0699 0.0648 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 = 0.2500 0.2500-0.5000 ( 10988 PWs) bands (ev): -49.4495 -49.4495 -49.4495 -49.4495 -49.4294 -49.4294 -49.4294 -49.4294 -49.4158 -49.4158 -49.4158 -49.4158 -49.4018 -49.4018 -49.4018 -49.4018 -49.3864 -49.3864 -49.3863 -49.3863 -49.3827 -49.3827 -49.3827 -49.3827 -23.8754 -23.8754 -23.8712 -23.8712 -23.8654 -23.8654 -23.8620 -23.8620 -23.8440 -23.8440 -23.8374 -23.8374 -23.8165 -23.8165 -23.8107 -23.8107 -23.7839 -23.7839 -23.7805 -23.7805 -23.7403 -23.7403 -23.7361 -23.7361 -23.1297 -23.1297 -23.1042 -23.1042 -23.0922 -23.0922 -23.0833 -23.0833 -23.0659 -23.0659 -23.0542 -23.0542 -23.0464 -23.0464 -23.0376 -23.0376 -23.0119 -23.0119 -23.0029 -23.0029 -22.9901 -22.9901 -22.9836 -22.9836 -22.9737 -22.9737 -22.9500 -22.9500 -22.9411 -22.9411 -22.9358 -22.9358 -22.9155 -22.9155 -22.8885 -22.8885 -22.8832 -22.8832 -22.8607 -22.8607 -22.8382 -22.8382 -22.8195 -22.8195 -22.8151 -22.8151 -22.7890 -22.7890 -0.3636 -0.3636 -0.3559 -0.3559 -0.3507 -0.3507 -0.3460 -0.3460 -0.3309 -0.3309 -0.3229 -0.3229 -0.3068 -0.3068 -0.2769 -0.2769 -0.2682 -0.2682 -0.2501 -0.2501 -0.2479 -0.2479 -0.2360 -0.2360 -0.2224 -0.2224 -0.2105 -0.2105 -0.2015 -0.2015 -0.1881 -0.1881 0.0765 0.0765 0.1066 0.1066 0.1262 0.1262 0.1490 0.1490 0.1636 0.1636 0.1807 0.1807 0.2018 0.2018 0.2204 0.2204 0.2349 0.2349 0.2548 0.2548 0.2640 0.2640 0.2789 0.2789 0.3020 0.3020 0.3155 0.3155 0.3448 0.3448 0.3631 0.3631 0.3663 0.3663 0.3712 0.3712 0.3941 0.3941 0.3976 0.3976 0.4096 0.4096 0.4167 0.4167 0.4333 0.4333 0.4436 0.4436 5.1500 5.1500 5.1504 5.1504 6.3357 6.3357 6.3359 6.3359 7.8433 7.8433 7.8452 7.8452 9.3557 9.3557 9.3613 9.3613 10.2834 10.2834 10.2922 10.2922 11.2696 11.2696 11.2788 11.2788 11.6935 11.6935 11.7045 11.7045 12.0154 12.0154 12.0258 12.0258 12.1624 12.1624 12.1740 12.1740 12.6399 12.6399 12.6451 12.6451 12.8550 12.8550 12.8599 12.8599 12.9826 12.9826 12.9887 12.9887 13.3523 13.3523 13.3557 13.3557 13.4812 13.4812 13.4861 13.4861 13.6408 13.6408 13.6450 13.6450 13.7914 13.7914 13.7945 13.7945 13.8450 13.8450 13.8477 13.8477 13.9214 13.9214 13.9287 13.9287 14.0631 14.0631 14.0678 14.0678 14.3292 14.3292 14.3378 14.3378 14.3900 14.3900 14.3987 14.3987 14.6823 14.6823 14.7010 14.7010 15.1913 15.1913 15.2000 15.2000 15.4534 15.4534 15.4600 15.4600 15.5667 15.5667 15.5858 15.5858 15.6768 15.6768 15.6857 15.6857 15.7402 15.7402 15.7570 15.7570 15.8667 15.8667 15.8745 15.8745 15.9348 15.9348 15.9457 15.9457 16.0655 16.0655 16.0765 16.0765 16.2398 16.2398 16.2475 16.2475 16.3498 16.3498 16.3633 16.3633 16.4452 16.4452 16.4509 16.4509 16.7104 16.7104 16.7188 16.7188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1277 0.1277 0.0358 0.0358 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 = 0.2500-0.5000-0.5000 ( 11048 PWs) bands (ev): -49.4460 -49.4460 -49.4460 -49.4460 -49.4342 -49.4342 -49.4342 -49.4342 -49.4146 -49.4146 -49.4146 -49.4146 -49.4038 -49.4038 -49.4038 -49.4038 -49.3839 -49.3839 -49.3839 -49.3839 -49.3831 -49.3831 -49.3831 -49.3831 -23.8740 -23.8740 -23.8727 -23.8727 -23.8696 -23.8696 -23.8661 -23.8661 -23.8399 -23.8399 -23.8338 -23.8338 -23.8158 -23.8158 -23.8136 -23.8136 -23.7728 -23.7728 -23.7710 -23.7710 -23.7499 -23.7499 -23.7445 -23.7445 -23.1224 -23.1224 -23.1136 -23.1136 -23.0924 -23.0924 -23.0890 -23.0890 -23.0603 -23.0603 -23.0584 -23.0584 -23.0462 -23.0462 -23.0368 -23.0368 -23.0046 -23.0046 -23.0040 -23.0040 -22.9861 -22.9861 -22.9799 -22.9799 -22.9641 -22.9641 -22.9618 -22.9618 -22.9425 -22.9425 -22.9363 -22.9363 -22.9151 -22.9151 -22.8886 -22.8886 -22.8754 -22.8754 -22.8743 -22.8743 -22.8303 -22.8303 -22.8283 -22.8283 -22.8171 -22.8171 -22.7847 -22.7847 -0.3599 -0.3599 -0.3592 -0.3592 -0.3474 -0.3474 -0.3458 -0.3458 -0.3311 -0.3311 -0.3269 -0.3269 -0.3088 -0.3088 -0.2718 -0.2718 -0.2640 -0.2640 -0.2522 -0.2522 -0.2419 -0.2419 -0.2332 -0.2332 -0.2270 -0.2270 -0.2143 -0.2143 -0.2022 -0.2022 -0.1963 -0.1963 0.0881 0.0881 0.1000 0.1000 0.1252 0.1252 0.1408 0.1408 0.1544 0.1544 0.1934 0.1934 0.1971 0.1971 0.2259 0.2259 0.2369 0.2369 0.2585 0.2585 0.2600 0.2600 0.2679 0.2679 0.3093 0.3093 0.3191 0.3191 0.3334 0.3334 0.3576 0.3576 0.3793 0.3793 0.3831 0.3831 0.3885 0.3885 0.3974 0.3974 0.4121 0.4121 0.4193 0.4193 0.4221 0.4221 0.4440 0.4440 5.4025 5.4025 5.4030 5.4030 6.0274 6.0274 6.0276 6.0276 7.9403 7.9403 7.9417 7.9417 8.9006 8.9006 8.9033 8.9033 10.5830 10.5830 10.5868 10.5868 11.1191 11.1191 11.1216 11.1216 11.9898 11.9898 11.9912 11.9912 12.0774 12.0774 12.0895 12.0895 12.3603 12.3603 12.3636 12.3636 12.5994 12.5994 12.6038 12.6038 12.8800 12.8800 12.8847 12.8847 12.9946 12.9946 12.9956 12.9956 13.3916 13.3916 13.3964 13.3964 13.4326 13.4326 13.4326 13.4326 13.6588 13.6588 13.6594 13.6594 13.7110 13.7110 13.7159 13.7159 13.7884 13.7884 13.7914 13.7914 13.8610 13.8610 13.8632 13.8632 14.1758 14.1758 14.1762 14.1762 14.2072 14.2072 14.2111 14.2111 14.3910 14.3910 14.3932 14.3932 14.6309 14.6309 14.6406 14.6406 15.3128 15.3128 15.3172 15.3172 15.4408 15.4408 15.4572 15.4572 15.6421 15.6421 15.6441 15.6441 15.6774 15.6774 15.6879 15.6879 15.7156 15.7156 15.7216 15.7216 15.8327 15.8327 15.8416 15.8416 15.9606 15.9606 15.9613 15.9613 16.1926 16.1926 16.2027 16.2027 16.2500 16.2500 16.2504 16.2504 16.3701 16.3701 16.3757 16.3757 16.4838 16.4838 16.4964 16.4964 16.5928 16.5928 16.5982 16.5982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8651 0.8651 0.7583 0.7583 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 ( 11056 PWs) bands (ev): -49.4400 -49.4400 -49.4400 -49.4400 -49.4400 -49.4400 -49.4400 -49.4400 -49.4105 -49.4105 -49.4105 -49.4105 -49.4105 -49.4105 -49.4105 -49.4105 -49.3823 -49.3823 -49.3823 -49.3823 -49.3823 -49.3823 -49.3823 -49.3823 -23.8752 -23.8752 -23.8752 -23.8752 -23.8752 -23.8752 -23.8695 -23.8695 -23.8298 -23.8298 -23.8174 -23.8174 -23.8174 -23.8174 -23.8174 -23.8174 -23.7647 -23.7647 -23.7647 -23.7647 -23.7647 -23.7647 -23.7528 -23.7528 -23.1105 -23.1105 -23.1105 -23.1105 -23.1105 -23.1105 -23.0987 -23.0987 -23.0606 -23.0606 -23.0470 -23.0470 -23.0470 -23.0470 -23.0470 -23.0470 -22.9911 -22.9911 -22.9839 -22.9839 -22.9839 -22.9839 -22.9839 -22.9839 -22.9574 -22.9574 -22.9538 -22.9538 -22.9538 -22.9538 -22.9538 -22.9538 -22.9183 -22.9183 -22.8798 -22.8798 -22.8798 -22.8798 -22.8798 -22.8798 -22.8266 -22.8266 -22.8266 -22.8266 -22.8266 -22.8266 -22.7807 -22.7807 -0.3568 -0.3568 -0.3528 -0.3528 -0.3528 -0.3528 -0.3528 -0.3528 -0.3219 -0.3219 -0.3219 -0.3219 -0.3219 -0.3219 -0.2664 -0.2664 -0.2486 -0.2486 -0.2449 -0.2449 -0.2449 -0.2449 -0.2449 -0.2449 -0.2196 -0.2196 -0.2114 -0.2114 -0.2114 -0.2114 -0.2114 -0.2114 0.1105 0.1105 0.1111 0.1111 0.1111 0.1111 0.1111 0.1111 0.1471 0.1471 0.2001 0.2001 0.2270 0.2270 0.2270 0.2270 0.2270 0.2270 0.2551 0.2551 0.2551 0.2551 0.2551 0.2551 0.3223 0.3223 0.3223 0.3223 0.3223 0.3223 0.3522 0.3522 0.3974 0.3974 0.3974 0.3974 0.3974 0.3974 0.4010 0.4010 0.4010 0.4010 0.4010 0.4010 0.4148 0.4148 0.4477 0.4477 5.7649 5.7649 5.7649 5.7649 5.7649 5.7649 5.7658 5.7658 8.1170 8.1170 8.1203 8.1203 8.1203 8.1203 8.1203 8.1203 11.0544 11.0544 11.0651 11.0651 11.0651 11.0651 11.0651 11.0651 12.2286 12.2286 12.2286 12.2286 12.2286 12.2286 12.2686 12.2686 12.4969 12.4969 12.4991 12.4991 12.4991 12.4991 12.4991 12.4991 13.1214 13.1214 13.1400 13.1400 13.1400 13.1400 13.1400 13.1400 13.3384 13.3384 13.3384 13.3384 13.3384 13.3384 13.3385 13.3385 13.4824 13.4824 13.4824 13.4824 13.4824 13.4824 13.4917 13.4917 13.7869 13.7869 13.7893 13.7893 13.7893 13.7893 13.7893 13.7893 14.2026 14.2026 14.2059 14.2059 14.2059 14.2059 14.2059 14.2059 14.4614 14.4614 14.4735 14.4735 14.4735 14.4735 14.4735 14.4735 15.4710 15.4710 15.4850 15.4850 15.4850 15.4850 15.4850 15.4850 15.6347 15.6347 15.6347 15.6347 15.6347 15.6347 15.6584 15.6584 15.7001 15.7001 15.7003 15.7003 15.7003 15.7003 15.7003 15.7003 16.0990 16.0990 16.0990 16.0990 16.0990 16.0990 16.1028 16.1028 16.4171 16.4171 16.4171 16.4171 16.4171 16.4171 16.4285 16.4285 16.5952 16.5952 16.6078 16.6078 16.6078 16.6078 16.6078 16.6078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 14.6562 ev ! total energy = -3114.68602643 Ry Harris-Foulkes estimate = -3114.68602643 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1225.80908378 Ry hartree contribution = 810.37486928 Ry xc contribution = -592.38221171 Ry ewald contribution = -2106.86844245 Ry smearing contrib. (-TS) = -0.00115777 Ry convergence has been achieved in 9 iterations Writing output data file V3Ga2.save init_run : 17.56s CPU 13.60s WALL ( 1 calls) electrons : 498.69s CPU 415.95s WALL ( 1 calls) Called by init_run: wfcinit : 14.94s CPU 11.98s WALL ( 1 calls) potinit : 0.38s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 394.90s CPU 360.55s WALL ( 10 calls) sum_band : 92.46s CPU 48.58s WALL ( 10 calls) v_of_rho : 0.68s CPU 0.35s WALL ( 10 calls) v_h : 0.06s CPU 0.03s WALL ( 10 calls) v_xc : 0.62s CPU 0.32s WALL ( 10 calls) newd : 10.93s CPU 6.54s WALL ( 10 calls) mix_rho : 0.39s CPU 0.20s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.22s WALL ( 210 calls) cegterg : 387.63s CPU 356.72s WALL ( 100 calls) Called by sum_band: sum_band:bec : 9.55s CPU 4.87s WALL ( 100 calls) addusdens : 5.09s CPU 3.31s WALL ( 10 calls) Called by *egterg: h_psi : 211.85s CPU 178.42s WALL ( 488 calls) s_psi : 21.11s CPU 21.13s WALL ( 488 calls) g_psi : 0.08s CPU 0.11s WALL ( 378 calls) cdiaghg : 134.84s CPU 135.44s WALL ( 468 calls) cegterg:over : 12.59s CPU 12.62s WALL ( 378 calls) cegterg:upda : 7.00s CPU 7.03s WALL ( 378 calls) cegterg:last : 3.20s CPU 3.24s WALL ( 100 calls) cdiaghg:chol : 5.23s CPU 5.18s WALL ( 468 calls) cdiaghg:inve : 4.76s CPU 4.87s WALL ( 468 calls) cdiaghg:para : 10.31s CPU 10.40s WALL ( 936 calls) Called by h_psi: h_psi:vloc : 180.88s CPU 147.20s WALL ( 488 calls) h_psi:vnl : 30.62s CPU 30.97s WALL ( 488 calls) add_vuspsi : 14.83s CPU 15.12s WALL ( 488 calls) General routines calbec : 29.37s CPU 22.75s WALL ( 588 calls) fft : 2.12s CPU 1.12s WALL ( 304 calls) ffts : 0.25s CPU 0.13s WALL ( 80 calls) fftw : 232.40s CPU 171.75s WALL ( 409844 calls) interpolate : 0.79s CPU 0.40s WALL ( 80 calls) Parallel routines fft_scatter : 183.39s CPU 143.57s WALL ( 410228 calls) PWSCF : 8m53.09s CPU 7m28.89s WALL This run was terminated on: 8: 1:41 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=