Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:34:23 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 223 66 18 15065 2432 364 Max 224 67 19 15068 2465 369 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 = 24 number of atomic types = 3 number of electrons = 280.00 number of Kohn-Sham states= 336 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 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 PseudoPot. # 3 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 atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) Ga 13.00 69.72300 Ga( 1.00) V 13.00 50.94150 V( 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 3.22 Mb ( 628, 336) NL pseudopotentials 3.53 Mb ( 314, 736) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.11 Mb ( 15067) G-vector shells 0.01 Mb ( 1916) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.88 Mb ( 628, 1344) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 7.55 Mb ( 736, 2, 336) Arrays for rho mixing 4.27 Mb ( 34992, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 279.96738, renormalised to 280.00000 Starting wfc are 416 randomized atomic wfcs total cpu time spent up to now is 14.3 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 42.0 secs total energy = -3195.67971467 Ry Harris-Foulkes estimate = -3198.04828567 Ry estimated scf accuracy < 2.96803455 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 5.6 total cpu time spent up to now is 103.7 secs total energy = -3195.16107430 Ry Harris-Foulkes estimate = -3199.65123600 Ry estimated scf accuracy < 12.18974961 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 4.1 total cpu time spent up to now is 144.7 secs total energy = -3197.31448732 Ry Harris-Foulkes estimate = -3197.44932678 Ry estimated scf accuracy < 0.36323603 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 4.0 total cpu time spent up to now is 180.3 secs total energy = -3197.36392641 Ry Harris-Foulkes estimate = -3197.39165754 Ry estimated scf accuracy < 0.06521650 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-05, avg # of iterations = 4.9 total cpu time spent up to now is 220.7 secs total energy = -3197.37641885 Ry Harris-Foulkes estimate = -3197.38015247 Ry estimated scf accuracy < 0.00948555 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-06, avg # of iterations = 6.9 total cpu time spent up to now is 270.5 secs total energy = -3197.37842646 Ry Harris-Foulkes estimate = -3197.37857200 Ry estimated scf accuracy < 0.00040320 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 4.0 total cpu time spent up to now is 308.7 secs total energy = -3197.37852930 Ry Harris-Foulkes estimate = -3197.37854603 Ry estimated scf accuracy < 0.00004559 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 3.6 total cpu time spent up to now is 343.4 secs total energy = -3197.37853957 Ry Harris-Foulkes estimate = -3197.37854045 Ry estimated scf accuracy < 0.00000170 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 3.9 total cpu time spent up to now is 391.4 secs total energy = -3197.37854026 Ry Harris-Foulkes estimate = -3197.37854033 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-11, avg # of iterations = 3.1 total cpu time spent up to now is 426.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11067 PWs) bands (ev): -48.2131 -48.2131 -48.1632 -48.1632 -48.1632 -48.1632 -48.1632 -48.1632 -48.1579 -48.1579 -48.1579 -48.1579 -48.1579 -48.1579 -48.1306 -48.1306 -48.1306 -48.1306 -48.1306 -48.1306 -48.1226 -48.1226 -48.1226 -48.1226 -22.6651 -22.6651 -22.6651 -22.6651 -22.6558 -22.6558 -22.6410 -22.6410 -22.6410 -22.6410 -22.5915 -22.5915 -22.5882 -22.5882 -22.5882 -22.5882 -22.5663 -22.5663 -22.5571 -22.5571 -22.5571 -22.5571 -22.4500 -22.4500 -21.9466 -21.9466 -21.9131 -21.9131 -21.8838 -21.8838 -21.8838 -21.8838 -21.8413 -21.8413 -21.8167 -21.8167 -21.8167 -21.8167 -21.7998 -21.7998 -21.7827 -21.7827 -21.7624 -21.7624 -21.7624 -21.7624 -21.7558 -21.7558 -21.7135 -21.7135 -21.7135 -21.7135 -21.6974 -21.6974 -21.6974 -21.6974 -21.6463 -21.6463 -21.6242 -21.6242 -21.6242 -21.6242 -21.6182 -21.6182 -21.6087 -21.6087 -21.6087 -21.6087 -21.5440 -21.5440 -21.5440 -21.5440 0.1654 0.1654 0.7832 0.7832 0.7832 0.7832 0.7946 0.7946 0.7946 0.7946 0.8419 0.8419 0.8419 0.8419 0.8486 0.8486 0.8486 0.8486 0.8620 0.8620 0.8657 0.8657 0.9079 0.9079 0.9432 0.9432 0.9554 0.9554 0.9554 0.9554 0.9774 0.9774 0.9774 0.9774 1.0667 1.0667 1.0667 1.0667 1.1261 1.1261 1.1973 1.1973 1.3259 1.3259 1.3259 1.3259 1.3506 1.3506 1.3781 1.3781 1.3873 1.3873 1.3873 1.3873 1.4155 1.4155 1.4155 1.4155 1.4518 1.4518 1.4518 1.4518 1.4770 1.4770 1.5229 1.5229 1.5229 1.5229 1.5229 1.5229 1.5424 1.5424 1.5574 1.5574 1.6060 1.6060 1.6060 1.6060 1.6308 1.6308 1.6492 1.6492 1.6492 1.6492 1.6747 1.6747 1.6747 1.6747 5.4997 5.4997 7.3282 7.3282 7.3297 7.3297 7.3297 7.3297 9.3587 9.3587 9.3631 9.3631 9.3631 9.3631 10.0688 10.0688 10.0688 10.0688 10.0707 10.0707 10.2319 10.2319 10.2319 10.2319 10.3063 10.3063 10.3089 10.3089 10.3089 10.3089 11.6836 11.6836 11.6836 11.6836 11.6974 11.6974 11.9811 11.9811 12.6279 12.6279 12.6279 12.6279 12.6446 12.6446 12.8127 12.8127 12.8127 12.8127 13.5599 13.5599 13.5931 13.5931 13.6085 13.6085 13.6085 13.6085 13.7675 13.7675 13.7994 13.7994 13.7994 13.7994 13.8130 13.8130 14.4642 14.4642 14.4682 14.4682 14.4682 14.4682 14.9307 14.9307 14.9307 14.9307 15.0511 15.0511 15.0715 15.0715 15.0715 15.0715 15.2207 15.2207 15.7719 15.7719 15.7846 15.7846 15.7846 15.7846 15.8992 15.8992 16.1175 16.1175 16.1175 16.1175 16.1903 16.1903 16.1903 16.1903 16.2095 16.2095 16.6337 16.6337 16.6419 16.6419 16.6419 16.6419 16.9220 16.9220 16.9220 16.9220 16.9252 16.9252 16.9597 16.9597 16.9646 16.9646 16.9646 16.9646 17.2993 17.2993 17.2993 17.2993 17.4931 17.4931 17.4931 17.4931 17.5041 17.5041 17.5792 17.5792 17.5939 17.5939 17.5939 17.5939 18.2069 18.2069 18.2344 18.2344 18.2774 18.2774 18.2775 18.2775 18.4467 18.4468 18.4643 18.4643 18.4643 18.4644 18.5269 18.5320 18.5321 18.5321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.2500 ( 11020 PWs) bands (ev): -48.2087 -48.2087 -48.1798 -48.1798 -48.1619 -48.1619 -48.1610 -48.1610 -48.1592 -48.1592 -48.1541 -48.1541 -48.1504 -48.1504 -48.1351 -48.1351 -48.1330 -48.1330 -48.1253 -48.1253 -48.1228 -48.1228 -48.1222 -48.1222 -22.6767 -22.6713 -22.6712 -22.6609 -22.6600 -22.6516 -22.6434 -22.6388 -22.6272 -22.6255 -22.6121 -22.6064 -22.5931 -22.5871 -22.5804 -22.5758 -22.5731 -22.5724 -22.5678 -22.5626 -22.5280 -22.5275 -22.4607 -22.4595 -21.9432 -21.9357 -21.9272 -21.8906 -21.8902 -21.8868 -21.8849 -21.8684 -21.8550 -21.8381 -21.8278 -21.8225 -21.8191 -21.8089 -21.8076 -21.7900 -21.7863 -21.7826 -21.7723 -21.7708 -21.7659 -21.7500 -21.7460 -21.7451 -21.7339 -21.7208 -21.7123 -21.7067 -21.7060 -21.7018 -21.6917 -21.6870 -21.6670 -21.6464 -21.6356 -21.6318 -21.6295 -21.6199 -21.6143 -21.6137 -21.6038 -21.5931 -21.5923 -21.5879 -21.5540 -21.5497 -21.5491 -21.5477 0.2602 0.2602 0.7454 0.7575 0.7812 0.7812 0.7814 0.7914 0.8012 0.8025 0.8125 0.8166 0.8259 0.8270 0.8308 0.8449 0.8498 0.8522 0.8598 0.8706 0.8765 0.8793 0.8865 0.8903 0.9079 0.9333 0.9434 0.9500 0.9564 0.9663 0.9694 0.9731 0.9825 0.9901 0.9902 1.0142 1.0955 1.1184 1.1608 1.1721 1.1912 1.2371 1.2973 1.3023 1.3189 1.3315 1.3375 1.3584 1.3647 1.3679 1.3685 1.3791 1.3940 1.3982 1.4032 1.4155 1.4156 1.4283 1.4330 1.4541 1.4619 1.4729 1.4798 1.4841 1.5017 1.5216 1.5253 1.5322 1.5378 1.5425 1.5475 1.5546 1.5634 1.5792 1.5801 1.6036 1.6140 1.6174 1.6248 1.6270 1.6296 1.6429 1.6521 1.6578 1.6603 1.6703 1.6736 1.6832 5.6404 5.6405 6.6292 6.6293 7.5086 7.5092 7.9854 7.9880 8.7399 8.7442 9.0017 9.0045 9.5433 9.5453 9.6711 9.6727 9.7825 9.7853 10.3569 10.3597 10.4069 10.4104 10.4790 10.4822 10.6021 10.6082 10.6802 10.6830 10.9203 10.9283 11.5388 11.5480 11.6148 11.6164 11.6336 11.6367 11.6390 11.6478 12.4503 12.4635 12.5479 12.5600 12.7205 12.7364 12.8824 12.8916 12.9176 12.9207 13.3393 13.3451 13.3668 13.3696 13.3879 13.4066 13.5698 13.5797 13.7686 13.7738 13.7971 13.8000 13.8780 13.8879 13.9617 13.9732 14.4530 14.4542 14.5881 14.5908 14.6227 14.6235 14.8246 14.8338 14.8427 14.8482 15.0148 15.0184 15.0698 15.0705 15.1360 15.1379 15.3045 15.3057 15.3457 15.3459 15.6760 15.6829 15.6847 15.6897 15.7739 15.7761 16.1358 16.1384 16.1478 16.1511 16.1742 16.1759 16.4341 16.4350 16.4522 16.4543 16.5341 16.5579 16.6367 16.6380 16.7590 16.7713 16.8062 16.8242 16.8586 16.8605 16.9239 16.9293 17.0612 17.0692 17.1723 17.1769 17.1854 17.1862 17.2571 17.2692 17.2716 17.2888 17.2907 17.3009 17.3905 17.3940 17.4312 17.4344 17.5508 17.5676 17.5947 17.5950 17.6354 17.6390 18.2261 18.2329 18.2387 18.2477 18.2964 18.3094 18.3462 18.3495 18.3529 18.3728 18.4067 18.4239 18.4271 18.4380 18.6304 18.6479 18.6681 18.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0021 0.0006 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -48.1966 -48.1966 -48.1966 -48.1966 -48.1615 -48.1615 -48.1615 -48.1615 -48.1553 -48.1553 -48.1553 -48.1553 -48.1439 -48.1439 -48.1439 -48.1439 -48.1269 -48.1269 -48.1269 -48.1269 -48.1225 -48.1225 -48.1225 -48.1225 -22.6759 -22.6759 -22.6748 -22.6748 -22.6572 -22.6572 -22.6326 -22.6326 -22.6203 -22.6203 -22.6047 -22.6047 -22.5998 -22.5998 -22.5791 -22.5791 -22.5789 -22.5789 -22.5659 -22.5659 -22.4895 -22.4895 -22.4876 -22.4876 -21.9338 -21.9338 -21.9125 -21.9125 -21.8901 -21.8901 -21.8698 -21.8698 -21.8374 -21.8374 -21.8333 -21.8333 -21.8188 -21.8188 -21.8001 -21.8001 -21.7877 -21.7877 -21.7768 -21.7768 -21.7546 -21.7546 -21.7461 -21.7461 -21.7135 -21.7135 -21.7123 -21.7123 -21.7111 -21.7111 -21.6984 -21.6984 -21.6543 -21.6543 -21.6339 -21.6339 -21.6308 -21.6308 -21.6154 -21.6154 -21.5807 -21.5807 -21.5721 -21.5721 -21.5661 -21.5661 -21.5562 -21.5562 0.5020 0.5020 0.5023 0.5023 0.7850 0.7850 0.7888 0.7888 0.7889 0.7889 0.7988 0.7988 0.8171 0.8171 0.8355 0.8355 0.8509 0.8509 0.8584 0.8584 0.8931 0.8931 0.9005 0.9005 0.9152 0.9152 0.9367 0.9367 0.9654 0.9654 0.9804 0.9804 0.9825 0.9825 0.9924 0.9924 1.1481 1.1481 1.1592 1.1592 1.2392 1.2392 1.2859 1.2859 1.2976 1.2976 1.3439 1.3439 1.3607 1.3607 1.3747 1.3747 1.3865 1.3865 1.4063 1.4063 1.4222 1.4222 1.4674 1.4674 1.4707 1.4707 1.4764 1.4764 1.4980 1.4980 1.5428 1.5428 1.5548 1.5548 1.5605 1.5605 1.5822 1.5822 1.5867 1.5867 1.6164 1.6164 1.6172 1.6172 1.6223 1.6223 1.6581 1.6581 1.6638 1.6638 1.6777 1.6777 6.0378 6.0378 6.0380 6.0380 8.0202 8.0202 8.0223 8.0223 8.4936 8.4936 8.4962 8.4962 9.4154 9.4154 9.4178 9.4178 10.3052 10.3052 10.3066 10.3066 10.7294 10.7294 10.7418 10.7418 10.9786 10.9786 10.9839 10.9839 11.0708 11.0708 11.0719 11.0719 11.3668 11.3668 11.3688 11.3688 12.1307 12.1307 12.1399 12.1399 12.4506 12.4506 12.4677 12.4677 12.9247 12.9247 12.9459 12.9459 13.2653 13.2653 13.2866 13.2866 13.4231 13.4231 13.4252 13.4252 13.8244 13.8244 13.8326 13.8326 13.8702 13.8702 13.8748 13.8748 14.6213 14.6213 14.6269 14.6269 14.6901 14.6901 14.6946 14.6946 15.0348 15.0348 15.0375 15.0375 15.2182 15.2182 15.2215 15.2215 15.3027 15.3027 15.3050 15.3050 15.4077 15.4077 15.4106 15.4106 15.7067 15.7067 15.7135 15.7135 16.3128 16.3128 16.3171 16.3171 16.5902 16.5902 16.5921 16.5921 16.6076 16.6076 16.6296 16.6296 16.8531 16.8531 16.8592 16.8592 16.9059 16.9059 16.9135 16.9135 16.9970 16.9970 17.0133 17.0133 17.1200 17.1200 17.1222 17.1222 17.3457 17.3457 17.3531 17.3531 17.4172 17.4172 17.4211 17.4211 17.6548 17.6548 17.6582 17.6582 17.9257 17.9257 17.9302 17.9302 18.1343 18.1343 18.1376 18.1376 18.3309 18.3309 18.3514 18.3514 18.5581 18.5582 18.5711 18.5713 18.5903 18.5904 18.5968 18.5969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9425 0.9425 0.9228 0.9228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -48.2047 -48.2047 -48.1817 -48.1817 -48.1703 -48.1703 -48.1618 -48.1618 -48.1585 -48.1585 -48.1527 -48.1527 -48.1462 -48.1462 -48.1350 -48.1350 -48.1329 -48.1329 -48.1257 -48.1257 -48.1223 -48.1223 -48.1217 -48.1217 -22.6829 -22.6754 -22.6730 -22.6633 -22.6554 -22.6523 -22.6448 -22.6337 -22.6260 -22.6234 -22.6120 -22.6070 -22.6021 -22.5900 -22.5872 -22.5807 -22.5717 -22.5634 -22.5508 -22.5470 -22.5273 -22.5243 -22.4705 -22.4692 -21.9361 -21.9329 -21.9289 -21.8956 -21.8870 -21.8847 -21.8690 -21.8676 -21.8598 -21.8400 -21.8330 -21.8282 -21.8228 -21.8095 -21.8085 -21.7949 -21.7849 -21.7786 -21.7713 -21.7711 -21.7628 -21.7536 -21.7524 -21.7408 -21.7369 -21.7266 -21.7130 -21.7122 -21.6975 -21.6937 -21.6891 -21.6838 -21.6756 -21.6505 -21.6399 -21.6327 -21.6283 -21.6253 -21.6232 -21.6013 -21.5931 -21.5895 -21.5847 -21.5842 -21.5627 -21.5607 -21.5488 -21.5434 0.3437 0.3437 0.7118 0.7173 0.7775 0.7861 0.7893 0.7935 0.7988 0.8049 0.8112 0.8115 0.8172 0.8215 0.8284 0.8402 0.8453 0.8572 0.8623 0.8715 0.8846 0.8858 0.8929 0.9003 0.9034 0.9267 0.9433 0.9446 0.9558 0.9619 0.9630 0.9743 0.9817 0.9862 0.9904 0.9998 1.0651 1.0868 1.1598 1.1619 1.2024 1.2585 1.2845 1.2892 1.3231 1.3284 1.3329 1.3363 1.3580 1.3598 1.3677 1.3760 1.3873 1.3994 1.4076 1.4116 1.4245 1.4253 1.4411 1.4411 1.4692 1.4756 1.4841 1.4848 1.5065 1.5097 1.5304 1.5356 1.5410 1.5531 1.5549 1.5623 1.5714 1.5782 1.5911 1.5919 1.6110 1.6127 1.6238 1.6308 1.6308 1.6377 1.6499 1.6589 1.6591 1.6655 1.6740 1.6802 5.7721 5.7721 6.5260 6.5261 7.3178 7.3182 8.1928 8.1939 8.3815 8.3838 9.2067 9.2072 9.6681 9.6712 9.7185 9.7198 9.8110 9.8135 9.9728 9.9765 10.3621 10.3624 10.6367 10.6401 10.8355 10.8380 11.0661 11.0673 11.0945 11.1038 11.2124 11.2133 11.4799 11.4847 11.5896 11.5913 11.8171 11.8172 12.1760 12.1770 12.3585 12.3659 12.6684 12.6792 12.7436 12.7527 12.9918 12.9928 13.2840 13.2876 13.2897 13.2931 13.6355 13.6445 13.6477 13.6586 13.7530 13.7534 13.8067 13.8092 13.9738 13.9822 14.0241 14.0322 14.5354 14.5356 14.5545 14.5563 14.6518 14.6554 14.8404 14.8472 14.8726 14.8734 14.9272 14.9299 15.0327 15.0339 15.1598 15.1620 15.2421 15.2428 15.3004 15.3006 15.5417 15.5513 15.6763 15.6789 15.7195 15.7264 15.8896 15.9012 16.2992 16.3011 16.3535 16.3567 16.3665 16.3694 16.4931 16.4964 16.5481 16.5546 16.6534 16.6549 16.7791 16.7866 16.9241 16.9418 16.9607 16.9628 16.9807 16.9943 17.1279 17.1283 17.1813 17.1824 17.2029 17.2073 17.2734 17.2781 17.3021 17.3122 17.3299 17.3353 17.3554 17.3601 17.3868 17.3892 17.5203 17.5238 17.5343 17.5357 17.7364 17.7438 18.1307 18.1421 18.1519 18.1543 18.2387 18.2476 18.2637 18.2761 18.3266 18.3362 18.3413 18.3529 18.4848 18.4850 18.5205 18.5212 18.6330 18.6361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9780 0.9748 0.4510 0.3944 0.2404 0.2041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -48.1939 -48.1939 -48.1939 -48.1939 -48.1678 -48.1678 -48.1678 -48.1678 -48.1551 -48.1551 -48.1551 -48.1551 -48.1408 -48.1408 -48.1408 -48.1408 -48.1270 -48.1270 -48.1270 -48.1270 -48.1221 -48.1221 -48.1221 -48.1221 -22.6811 -22.6811 -22.6742 -22.6742 -22.6530 -22.6530 -22.6388 -22.6388 -22.6193 -22.6193 -22.6082 -22.6082 -22.5990 -22.5990 -22.5887 -22.5887 -22.5586 -22.5586 -22.5530 -22.5530 -22.4980 -22.4980 -22.4949 -22.4949 -21.9306 -21.9306 -21.9151 -21.9151 -21.8830 -21.8830 -21.8658 -21.8658 -21.8416 -21.8416 -21.8318 -21.8318 -21.8223 -21.8223 -21.8126 -21.8126 -21.7839 -21.7839 -21.7688 -21.7688 -21.7557 -21.7557 -21.7449 -21.7449 -21.7303 -21.7303 -21.7182 -21.7182 -21.6963 -21.6963 -21.6859 -21.6859 -21.6599 -21.6599 -21.6448 -21.6448 -21.6238 -21.6238 -21.6091 -21.6091 -21.5870 -21.5870 -21.5840 -21.5840 -21.5605 -21.5605 -21.5499 -21.5499 0.5455 0.5455 0.5466 0.5466 0.7825 0.7825 0.7944 0.7944 0.7951 0.7951 0.7996 0.7996 0.8178 0.8178 0.8272 0.8272 0.8522 0.8522 0.8690 0.8690 0.8877 0.8877 0.9048 0.9048 0.9177 0.9177 0.9388 0.9388 0.9601 0.9601 0.9695 0.9695 0.9823 0.9823 0.9937 0.9937 1.1005 1.1005 1.1137 1.1137 1.2427 1.2427 1.2837 1.2837 1.3071 1.3071 1.3344 1.3344 1.3489 1.3489 1.3755 1.3755 1.3861 1.3861 1.4047 1.4047 1.4293 1.4293 1.4572 1.4572 1.4694 1.4694 1.4825 1.4825 1.5012 1.5012 1.5453 1.5453 1.5521 1.5521 1.5615 1.5615 1.5844 1.5844 1.5917 1.5917 1.6002 1.6002 1.6276 1.6276 1.6325 1.6325 1.6526 1.6526 1.6643 1.6643 1.6738 1.6738 6.1273 6.1273 6.1276 6.1276 7.5941 7.5941 7.5949 7.5949 8.8433 8.8433 8.8452 8.8452 9.6386 9.6386 9.6420 9.6420 10.2483 10.2483 10.2524 10.2524 10.4168 10.4168 10.4203 10.4203 10.9323 10.9323 10.9348 10.9348 11.2982 11.2982 11.3065 11.3065 11.5221 11.5221 11.5247 11.5247 11.7834 11.7834 11.7899 11.7899 12.3016 12.3016 12.3129 12.3129 12.8597 12.8597 12.8687 12.8687 13.4278 13.4278 13.4459 13.4459 13.6953 13.6953 13.7037 13.7037 13.8371 13.8371 13.8415 13.8415 13.9437 13.9437 13.9501 13.9501 14.6050 14.6050 14.6094 14.6094 14.7505 14.7505 14.7553 14.7553 14.9012 14.9012 14.9053 14.9053 15.1086 15.1086 15.1100 15.1100 15.2661 15.2661 15.2691 15.2691 15.4336 15.4336 15.4390 15.4390 15.7722 15.7722 15.7861 15.7861 16.2078 16.2078 16.2156 16.2156 16.6302 16.6302 16.6330 16.6330 16.7774 16.7774 16.7856 16.7856 16.8400 16.8400 16.8507 16.8507 16.9490 16.9490 16.9565 16.9565 17.1178 17.1178 17.1263 17.1263 17.1863 17.1863 17.1924 17.1924 17.2800 17.2800 17.2855 17.2855 17.4020 17.4020 17.4069 17.4069 17.6812 17.6812 17.6859 17.6859 17.8590 17.8590 17.8642 17.8642 18.0788 18.0788 18.0851 18.0851 18.2150 18.2150 18.2259 18.2259 18.4460 18.4460 18.4532 18.4532 18.7371 18.7371 18.7463 18.7463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 10968 PWs) bands (ev): -48.1897 -48.1897 -48.1897 -48.1897 -48.1746 -48.1746 -48.1746 -48.1746 -48.1541 -48.1541 -48.1541 -48.1541 -48.1402 -48.1402 -48.1402 -48.1402 -48.1250 -48.1250 -48.1250 -48.1250 -48.1229 -48.1229 -48.1229 -48.1229 -22.6798 -22.6798 -22.6798 -22.6798 -22.6466 -22.6466 -22.6466 -22.6466 -22.6147 -22.6147 -22.6147 -22.6147 -22.5951 -22.5951 -22.5951 -22.5951 -22.5383 -22.5383 -22.5383 -22.5383 -22.5091 -22.5091 -22.5091 -22.5091 -21.9228 -21.9228 -21.9228 -21.9228 -21.8676 -21.8676 -21.8676 -21.8676 -21.8365 -21.8365 -21.8365 -21.8365 -21.8278 -21.8278 -21.8278 -21.8278 -21.7739 -21.7739 -21.7739 -21.7739 -21.7482 -21.7482 -21.7482 -21.7482 -21.7222 -21.7222 -21.7222 -21.7222 -21.6968 -21.6968 -21.6968 -21.6968 -21.6496 -21.6496 -21.6496 -21.6496 -21.6093 -21.6093 -21.6093 -21.6093 -21.5972 -21.5972 -21.5972 -21.5972 -21.5506 -21.5506 -21.5506 -21.5506 0.5981 0.5981 0.5981 0.5981 0.7881 0.7881 0.7881 0.7881 0.8041 0.8041 0.8041 0.8041 0.8226 0.8226 0.8226 0.8226 0.8674 0.8674 0.8674 0.8674 0.8928 0.8928 0.8928 0.8928 0.9286 0.9286 0.9286 0.9286 0.9520 0.9520 0.9520 0.9520 0.9873 0.9873 0.9873 0.9873 1.0563 1.0563 1.0563 1.0563 1.2610 1.2610 1.2610 1.2610 1.3182 1.3182 1.3182 1.3182 1.3592 1.3592 1.3592 1.3592 1.3931 1.3931 1.3931 1.3931 1.4527 1.4527 1.4527 1.4527 1.4688 1.4688 1.4688 1.4688 1.5218 1.5218 1.5218 1.5218 1.5628 1.5628 1.5628 1.5628 1.5848 1.5848 1.5848 1.5848 1.6153 1.6153 1.6153 1.6153 1.6474 1.6474 1.6474 1.6474 1.6658 1.6658 1.6658 1.6658 6.2450 6.2450 6.2450 6.2450 7.2963 7.2963 7.2963 7.2963 9.0371 9.0371 9.0371 9.0371 9.7646 9.7646 9.7646 9.7646 10.3986 10.3986 10.3986 10.3986 10.4312 10.4312 10.4312 10.4312 10.7515 10.7515 10.7515 10.7515 11.0265 11.0265 11.0265 11.0265 11.6232 11.6232 11.6232 11.6232 11.8130 11.8130 11.8130 11.8130 12.1275 12.1275 12.1275 12.1275 12.7170 12.7170 12.7170 12.7170 13.7794 13.7794 13.7794 13.7794 13.8364 13.8364 13.8364 13.8364 13.9075 13.9075 13.9075 13.9075 13.9922 13.9922 13.9922 13.9922 14.5857 14.5857 14.5857 14.5857 14.7940 14.7940 14.7940 14.7940 14.9156 14.9156 14.9156 14.9156 14.9519 14.9519 14.9519 14.9519 15.1964 15.1964 15.1964 15.1964 15.2026 15.2026 15.2026 15.2026 15.9770 15.9770 15.9770 15.9770 16.3281 16.3281 16.3281 16.3281 16.5780 16.5780 16.5780 16.5780 16.8067 16.8067 16.8067 16.8067 16.8810 16.8810 16.8810 16.8810 17.0712 17.0712 17.0712 17.0712 17.1341 17.1341 17.1341 17.1341 17.1978 17.1978 17.1978 17.1978 17.3446 17.3446 17.3446 17.3446 17.4201 17.4201 17.4201 17.4201 17.6288 17.6288 17.6288 17.6289 17.6825 17.6825 17.6825 17.6825 18.1034 18.1034 18.1034 18.1034 18.2189 18.2189 18.2189 18.2189 18.2414 18.2414 18.2414 18.2414 18.8569 18.8569 18.8570 18.9063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8418 0.8418 0.8418 0.8418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -48.2010 -48.2010 -48.1822 -48.1822 -48.1719 -48.1719 -48.1682 -48.1682 -48.1551 -48.1551 -48.1540 -48.1540 -48.1459 -48.1459 -48.1367 -48.1367 -48.1302 -48.1302 -48.1253 -48.1253 -48.1218 -48.1218 -48.1210 -48.1210 -22.6870 -22.6753 -22.6744 -22.6599 -22.6596 -22.6566 -22.6473 -22.6318 -22.6244 -22.6222 -22.6107 -22.6045 -22.5999 -22.5919 -22.5885 -22.5848 -22.5558 -22.5555 -22.5541 -22.5363 -22.5332 -22.5224 -22.4797 -22.4783 -21.9366 -21.9339 -21.9258 -21.8904 -21.8831 -21.8781 -21.8738 -21.8623 -21.8576 -21.8423 -21.8337 -21.8274 -21.8264 -21.8150 -21.8058 -21.8007 -21.7835 -21.7805 -21.7731 -21.7707 -21.7591 -21.7560 -21.7523 -21.7470 -21.7356 -21.7265 -21.7106 -21.7048 -21.7007 -21.6965 -21.6934 -21.6836 -21.6752 -21.6605 -21.6416 -21.6325 -21.6289 -21.6225 -21.6183 -21.5972 -21.5940 -21.5892 -21.5771 -21.5749 -21.5742 -21.5659 -21.5496 -21.5418 0.4184 0.4184 0.7042 0.7068 0.7757 0.7853 0.7964 0.7964 0.7969 0.8029 0.8088 0.8159 0.8210 0.8249 0.8296 0.8298 0.8379 0.8400 0.8765 0.8804 0.8830 0.8913 0.8969 0.9010 0.9144 0.9270 0.9275 0.9496 0.9555 0.9599 0.9629 0.9662 0.9776 0.9784 0.9885 0.9901 1.0348 1.0597 1.1278 1.1379 1.2105 1.2668 1.2809 1.2937 1.3030 1.3231 1.3374 1.3400 1.3480 1.3516 1.3649 1.3718 1.3825 1.4041 1.4089 1.4125 1.4218 1.4227 1.4419 1.4478 1.4603 1.4781 1.4878 1.4954 1.4976 1.5068 1.5300 1.5343 1.5384 1.5643 1.5660 1.5670 1.5783 1.5797 1.5898 1.5946 1.6088 1.6158 1.6182 1.6277 1.6354 1.6432 1.6437 1.6511 1.6533 1.6687 1.6715 1.6790 5.8966 5.8968 6.5104 6.5106 7.1626 7.1633 7.8512 7.8522 8.6511 8.6525 9.4013 9.4034 9.5026 9.5028 9.6754 9.6774 10.0904 10.0916 10.1322 10.1348 10.2729 10.2796 10.5751 10.5793 10.7181 10.7201 10.9963 10.9979 11.2106 11.2200 11.3503 11.3548 11.4672 11.4687 11.4694 11.4707 11.7192 11.7211 11.8804 11.8871 12.1968 12.2055 12.5727 12.5769 13.0698 13.0815 13.1482 13.1502 13.1625 13.1656 13.4449 13.4451 13.5863 13.5892 13.6586 13.6590 13.6889 13.7079 13.9061 13.9118 14.0693 14.0830 14.2186 14.2477 14.5141 14.5160 14.6001 14.6083 14.6169 14.6185 14.8163 14.8176 14.9310 14.9313 14.9396 14.9463 14.9931 14.9991 15.1358 15.1405 15.2450 15.2460 15.2618 15.2649 15.3388 15.3402 15.3903 15.4002 15.9434 15.9449 15.9587 15.9692 16.1292 16.1487 16.2353 16.2433 16.2894 16.2904 16.5690 16.5963 16.7559 16.7696 16.7991 16.8005 16.8988 16.9036 16.9237 16.9321 16.9344 16.9467 17.0407 17.0423 17.0985 17.1129 17.2050 17.2085 17.2223 17.2334 17.2586 17.2589 17.2597 17.2672 17.3276 17.3356 17.4335 17.4361 17.4577 17.4599 17.4622 17.4693 17.5791 17.5839 17.8121 17.8122 17.9227 17.9331 18.1499 18.1531 18.2061 18.2140 18.2200 18.2372 18.3457 18.3557 18.3669 18.3693 18.4480 18.4654 18.6496 18.6599 18.7142 18.7232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9996 0.9892 0.9883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -48.1913 -48.1913 -48.1913 -48.1913 -48.1711 -48.1711 -48.1711 -48.1711 -48.1553 -48.1553 -48.1553 -48.1553 -48.1421 -48.1421 -48.1421 -48.1421 -48.1255 -48.1255 -48.1255 -48.1255 -48.1214 -48.1214 -48.1214 -48.1214 -22.6830 -22.6830 -22.6725 -22.6725 -22.6576 -22.6576 -22.6413 -22.6413 -22.6161 -22.6161 -22.6077 -22.6077 -22.5935 -22.5935 -22.5883 -22.5883 -22.5547 -22.5547 -22.5461 -22.5461 -22.5053 -22.5053 -22.5014 -22.5014 -21.9371 -21.9371 -21.9072 -21.9072 -21.8758 -21.8758 -21.8662 -21.8662 -21.8410 -21.8410 -21.8333 -21.8333 -21.8212 -21.8212 -21.8119 -21.8119 -21.7868 -21.7868 -21.7713 -21.7713 -21.7613 -21.7613 -21.7408 -21.7408 -21.7238 -21.7238 -21.7137 -21.7137 -21.7067 -21.7067 -21.6873 -21.6873 -21.6727 -21.6727 -21.6340 -21.6340 -21.6229 -21.6229 -21.6061 -21.6061 -21.5903 -21.5903 -21.5814 -21.5814 -21.5657 -21.5657 -21.5465 -21.5465 0.5915 0.5915 0.5931 0.5931 0.7812 0.7812 0.7908 0.7908 0.7987 0.7987 0.8043 0.8043 0.8180 0.8180 0.8275 0.8275 0.8402 0.8402 0.8823 0.8823 0.8846 0.8846 0.9131 0.9131 0.9209 0.9209 0.9376 0.9376 0.9489 0.9489 0.9683 0.9683 0.9822 0.9822 0.9874 0.9874 1.0546 1.0546 1.0695 1.0695 1.2455 1.2455 1.2865 1.2865 1.3041 1.3041 1.3311 1.3311 1.3498 1.3498 1.3637 1.3637 1.3913 1.3913 1.4109 1.4109 1.4256 1.4256 1.4534 1.4534 1.4681 1.4681 1.4810 1.4810 1.5112 1.5112 1.5254 1.5254 1.5560 1.5560 1.5752 1.5752 1.5833 1.5833 1.5910 1.5910 1.6162 1.6162 1.6188 1.6188 1.6377 1.6377 1.6426 1.6426 1.6603 1.6603 1.6750 1.6750 6.2225 6.2225 6.2229 6.2229 7.3484 7.3484 7.3489 7.3489 9.0364 9.0364 9.0373 9.0373 9.7354 9.7354 9.7384 9.7384 10.2122 10.2122 10.2160 10.2160 10.4503 10.4503 10.4524 10.4524 10.8885 10.8885 10.8914 10.8914 11.1641 11.1641 11.1702 11.1702 11.3784 11.3784 11.3889 11.3889 11.6066 11.6066 11.6114 11.6114 12.4074 12.4074 12.4173 12.4173 13.1076 13.1076 13.1155 13.1155 13.4486 13.4486 13.4705 13.4705 13.6593 13.6593 13.6686 13.6686 13.8870 13.8870 13.9000 13.9000 14.1657 14.1657 14.1770 14.1770 14.6097 14.6097 14.6118 14.6118 14.7210 14.7210 14.7234 14.7234 14.8997 14.8997 14.9027 14.9027 15.0379 15.0379 15.0418 15.0418 15.1258 15.1258 15.1272 15.1272 15.3450 15.3450 15.3487 15.3487 15.8712 15.8712 15.8857 15.8857 16.2130 16.2130 16.2264 16.2264 16.6090 16.6090 16.6219 16.6219 16.7506 16.7506 16.7649 16.7649 16.9359 16.9359 16.9427 16.9427 17.0496 17.0496 17.0541 17.0541 17.1345 17.1345 17.1419 17.1419 17.2027 17.2027 17.2164 17.2164 17.3362 17.3362 17.3468 17.3468 17.3680 17.3680 17.3791 17.3791 17.6386 17.6386 17.6423 17.6423 17.8747 17.8747 17.8822 17.8822 18.0947 18.0947 18.1009 18.1009 18.2377 18.2377 18.2483 18.2483 18.3927 18.3927 18.4079 18.4079 18.6810 18.6810 18.6838 18.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -48.1873 -48.1873 -48.1873 -48.1873 -48.1762 -48.1762 -48.1762 -48.1762 -48.1542 -48.1542 -48.1542 -48.1542 -48.1444 -48.1444 -48.1444 -48.1444 -48.1228 -48.1228 -48.1228 -48.1228 -48.1219 -48.1219 -48.1219 -48.1219 -22.6814 -22.6814 -22.6757 -22.6757 -22.6599 -22.6599 -22.6446 -22.6446 -22.6085 -22.6085 -22.6075 -22.6075 -22.5929 -22.5929 -22.5892 -22.5892 -22.5474 -22.5474 -22.5327 -22.5327 -22.5163 -22.5163 -22.5122 -22.5122 -21.9414 -21.9414 -21.8998 -21.8998 -21.8737 -21.8737 -21.8615 -21.8615 -21.8420 -21.8420 -21.8337 -21.8337 -21.8218 -21.8218 -21.8120 -21.8120 -21.7917 -21.7917 -21.7675 -21.7675 -21.7640 -21.7640 -21.7281 -21.7281 -21.7272 -21.7272 -21.7222 -21.7222 -21.7099 -21.7099 -21.6929 -21.6929 -21.6745 -21.6745 -21.6323 -21.6323 -21.6092 -21.6092 -21.6090 -21.6090 -21.5925 -21.5925 -21.5883 -21.5883 -21.5635 -21.5635 -21.5455 -21.5455 0.6501 0.6501 0.6515 0.6515 0.7825 0.7825 0.7883 0.7883 0.8004 0.8004 0.8074 0.8074 0.8232 0.8232 0.8257 0.8257 0.8391 0.8391 0.8742 0.8742 0.9014 0.9014 0.9038 0.9038 0.9238 0.9238 0.9369 0.9369 0.9439 0.9439 0.9486 0.9486 0.9778 0.9778 0.9816 0.9816 1.0113 1.0113 1.0188 1.0188 1.2592 1.2592 1.2757 1.2757 1.3019 1.3019 1.3240 1.3240 1.3399 1.3399 1.3770 1.3770 1.3850 1.3850 1.4142 1.4142 1.4285 1.4285 1.4582 1.4582 1.4631 1.4631 1.4729 1.4729 1.5159 1.5159 1.5269 1.5269 1.5485 1.5485 1.5686 1.5686 1.5979 1.5979 1.6027 1.6027 1.6093 1.6093 1.6220 1.6220 1.6380 1.6380 1.6452 1.6452 1.6465 1.6465 1.6763 1.6763 6.3598 6.3598 6.3602 6.3602 7.0917 7.0917 7.0919 7.0919 9.2004 9.2004 9.2009 9.2009 9.8046 9.8046 9.8050 9.8050 10.3496 10.3496 10.3511 10.3511 10.5426 10.5426 10.5438 10.5438 10.6388 10.6388 10.6401 10.6401 11.0067 11.0067 11.0104 11.0104 11.3352 11.3352 11.3385 11.3385 11.3702 11.3702 11.3712 11.3712 12.6817 12.6817 12.6950 12.6950 12.9741 12.9741 12.9805 12.9805 13.7313 13.7313 13.7376 13.7376 13.7547 13.7547 13.7585 13.7585 13.9990 13.9990 14.0014 14.0014 14.1941 14.1941 14.1962 14.1962 14.6313 14.6313 14.6329 14.6329 14.7247 14.7247 14.7256 14.7256 14.8717 14.8717 14.8726 14.8726 14.9284 14.9284 14.9292 14.9292 15.0548 15.0548 15.0577 15.0577 15.1091 15.1091 15.1093 15.1093 16.0957 16.0957 16.1044 16.1044 16.2676 16.2676 16.2704 16.2704 16.6672 16.6672 16.6675 16.6675 16.7015 16.7015 16.7197 16.7197 16.9761 16.9761 16.9801 16.9801 17.0020 17.0020 17.0155 17.0155 17.1960 17.1960 17.1976 17.1976 17.2396 17.2396 17.2462 17.2462 17.2686 17.2686 17.2767 17.2767 17.4551 17.4551 17.4624 17.4624 17.6434 17.6434 17.6555 17.6555 17.9156 17.9156 17.9172 17.9172 18.0935 18.0935 18.1059 18.1059 18.2036 18.2036 18.2146 18.2146 18.3491 18.3491 18.3729 18.3729 18.7212 18.7212 18.7212 18.7212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -48.1814 -48.1814 -48.1814 -48.1814 -48.1814 -48.1814 -48.1814 -48.1814 -48.1510 -48.1510 -48.1510 -48.1510 -48.1510 -48.1510 -48.1510 -48.1510 -48.1210 -48.1210 -48.1210 -48.1210 -48.1210 -48.1210 -48.1210 -48.1210 -22.6742 -22.6742 -22.6742 -22.6742 -22.6742 -22.6742 -22.6467 -22.6467 -22.5967 -22.5967 -22.5967 -22.5967 -22.5967 -22.5967 -22.5861 -22.5861 -22.5541 -22.5541 -22.5232 -22.5232 -22.5232 -22.5232 -22.5232 -22.5232 -21.9484 -21.9484 -21.8770 -21.8770 -21.8770 -21.8770 -21.8770 -21.8770 -21.8290 -21.8290 -21.8290 -21.8290 -21.8290 -21.8290 -21.7877 -21.7877 -21.7837 -21.7837 -21.7837 -21.7837 -21.7837 -21.7837 -21.7318 -21.7318 -21.7149 -21.7149 -21.7149 -21.7149 -21.7149 -21.7149 -21.7110 -21.7110 -21.6823 -21.6823 -21.6146 -21.6146 -21.6146 -21.6146 -21.6146 -21.6146 -21.5797 -21.5797 -21.5797 -21.5797 -21.5797 -21.5797 -21.5452 -21.5452 0.7551 0.7551 0.7551 0.7551 0.7551 0.7551 0.7609 0.7609 0.7959 0.7959 0.8132 0.8132 0.8132 0.8132 0.8132 0.8132 0.8554 0.8554 0.8554 0.8554 0.8554 0.8554 0.9296 0.9296 0.9309 0.9309 0.9309 0.9309 0.9309 0.9309 0.9423 0.9423 0.9594 0.9594 0.9785 0.9785 0.9785 0.9785 0.9785 0.9785 1.2870 1.2870 1.2883 1.2883 1.2883 1.2883 1.2883 1.2883 1.3329 1.3329 1.3866 1.3866 1.4133 1.4133 1.4133 1.4133 1.4133 1.4133 1.4589 1.4589 1.4589 1.4589 1.4589 1.4589 1.5325 1.5325 1.5325 1.5325 1.5325 1.5325 1.5600 1.5600 1.6205 1.6205 1.6205 1.6205 1.6205 1.6205 1.6242 1.6242 1.6242 1.6242 1.6242 1.6242 1.6363 1.6363 1.6796 1.6796 6.6835 6.6835 6.6835 6.6835 6.6835 6.6835 6.6839 6.6839 9.5812 9.5812 9.5812 9.5812 9.5812 9.5812 9.5824 9.5824 10.4513 10.4513 10.4543 10.4543 10.4543 10.4543 10.4543 10.4543 10.8870 10.8870 10.8939 10.8939 10.8939 10.8939 10.8939 10.8939 11.0178 11.0178 11.0178 11.0178 11.0178 11.0178 11.0191 11.0191 13.2589 13.2589 13.2589 13.2589 13.2589 13.2589 13.2621 13.2621 13.5576 13.5576 13.5576 13.5576 13.5576 13.5576 13.6050 13.6050 14.2447 14.2447 14.2614 14.2614 14.2614 14.2614 14.2614 14.2614 14.6560 14.6560 14.6630 14.6630 14.6630 14.6630 14.6630 14.6630 14.8260 14.8260 14.8260 14.8260 14.8260 14.8260 14.8321 14.8321 14.9621 14.9621 14.9621 14.9621 14.9621 14.9621 14.9636 14.9636 16.4398 16.4398 16.4423 16.4423 16.4510 16.4510 16.4510 16.4510 16.4510 16.4510 16.4695 16.4695 16.4695 16.4695 16.4695 16.4695 17.0360 17.0360 17.0360 17.0360 17.0360 17.0360 17.0511 17.0511 17.2432 17.2432 17.2432 17.2432 17.2432 17.2432 17.2657 17.2657 17.3190 17.3190 17.3252 17.3252 17.3252 17.3252 17.3252 17.3252 18.0794 18.0794 18.0798 18.0798 18.0891 18.0891 18.0891 18.0891 18.0891 18.0891 18.1117 18.1117 18.1117 18.1117 18.1117 18.1117 18.5104 18.5104 18.5104 18.5104 18.5104 18.5104 18.5378 18.5378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0012 0.0012 0.0006 0.0006 0.0006 0.0006 0.0006 0.0006 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.3508 ev ! total energy = -3197.37854030 Ry Harris-Foulkes estimate = -3197.37854030 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1120.63269198 Ry hartree contribution = 787.66572165 Ry xc contribution = -616.49731153 Ry ewald contribution = -2247.91360694 Ry smearing contrib. (-TS) = -0.00065150 Ry convergence has been achieved in 10 iterations Writing output data file V3Ga2N.save init_run : 15.77s CPU 11.60s WALL ( 1 calls) electrons : 503.63s CPU 412.78s WALL ( 1 calls) Called by init_run: wfcinit : 12.32s CPU 9.28s WALL ( 1 calls) potinit : 0.30s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 399.24s CPU 354.37s WALL ( 10 calls) sum_band : 88.22s CPU 47.23s WALL ( 10 calls) v_of_rho : 0.68s CPU 0.36s WALL ( 11 calls) v_h : 0.04s CPU 0.03s WALL ( 11 calls) v_xc : 0.63s CPU 0.33s WALL ( 11 calls) newd : 16.23s CPU 10.94s WALL ( 11 calls) mix_rho : 0.30s CPU 0.16s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.92s CPU 0.50s WALL ( 210 calls) cegterg : 385.34s CPU 347.11s WALL ( 100 calls) Called by sum_band: sum_band:bec : 10.37s CPU 5.23s WALL ( 100 calls) addusdens : 11.19s CPU 7.47s WALL ( 10 calls) Called by *egterg: h_psi : 159.40s CPU 117.65s WALL ( 531 calls) s_psi : 37.47s CPU 37.44s WALL ( 531 calls) g_psi : 0.26s CPU 0.30s WALL ( 421 calls) cdiaghg : 152.42s CPU 154.95s WALL ( 521 calls) cegterg:over : 17.48s CPU 17.49s WALL ( 421 calls) cegterg:upda : 11.86s CPU 12.05s WALL ( 421 calls) cegterg:last : 5.85s CPU 5.98s WALL ( 100 calls) cdiaghg:chol : 10.38s CPU 10.67s WALL ( 521 calls) cdiaghg:inve : 8.27s CPU 8.39s WALL ( 521 calls) cdiaghg:para : 18.33s CPU 18.44s WALL ( 1042 calls) Called by h_psi: h_psi:vloc : 115.88s CPU 74.08s WALL ( 531 calls) h_psi:vnl : 42.59s CPU 42.84s WALL ( 531 calls) add_vuspsi : 22.29s CPU 22.54s WALL ( 531 calls) General routines calbec : 39.82s CPU 30.23s WALL ( 631 calls) fft : 1.52s CPU 0.79s WALL ( 325 calls) ffts : 0.08s CPU 0.06s WALL ( 84 calls) fftw : 136.66s CPU 81.62s WALL ( 439588 calls) interpolate : 0.38s CPU 0.22s WALL ( 84 calls) Parallel routines fft_scatter : 50.77s CPU 35.10s WALL ( 439997 calls) PWSCF : 8m47.67s CPU 7m21.40s WALL This run was terminated on: 0:41:45 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=