Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:24:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 102 74 21 2464 1504 238 Max 103 75 22 2467 1518 240 Sum 3705 2669 777 88749 54387 8609 bravais-lattice index = 14 lattice parameter (alat) = 13.2054 a.u. unit-cell volume = 1211.0432 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 13.205405 celldm(2)= 1.000000 celldm(3)= 0.525902 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 0.525902 ) 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 1.901497 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Hf 12.00 178.49000 Hf( 1.00) Si 4.00 28.08550 Si( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 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 =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2376871), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.4753741), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.7130612), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.9507483), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.2376871), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.4753741), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.7130612), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -0.9507483), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.2376871), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.4753741), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.7130612), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -0.9507483), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.2376871), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.4753741), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.7130612), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -0.9507483), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.2376871), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.4753741), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.7130612), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -0.9507483), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.2376871), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.4753741), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.7130612), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -0.9507483), wk = 0.0078125 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 Dense grid: 88749 G-vectors FFT dimensions: ( 72, 72, 40) Smooth grid: 54387 G-vectors FFT dimensions: ( 60, 60, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 382, 106) NL pseudopotentials 0.99 Mb ( 191, 340) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2467) G-vector shells 0.01 Mb ( 1140) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.47 Mb ( 382, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 1.10 Mb ( 340, 2, 106) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 87.98692, renormalised to 88.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 54.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 4.1 total cpu time spent up to now is 26.2 secs total energy = -797.14266230 Ry Harris-Foulkes estimate = -797.35201421 Ry estimated scf accuracy < 0.31881214 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 3.3 total cpu time spent up to now is 39.2 secs total energy = -797.19887156 Ry Harris-Foulkes estimate = -797.29820005 Ry estimated scf accuracy < 0.17676896 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 2.9 total cpu time spent up to now is 49.7 secs total energy = -797.23426103 Ry Harris-Foulkes estimate = -797.25460408 Ry estimated scf accuracy < 0.04564802 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-05, avg # of iterations = 4.6 total cpu time spent up to now is 61.8 secs total energy = -797.24363338 Ry Harris-Foulkes estimate = -797.24985109 Ry estimated scf accuracy < 0.01812827 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 3.5 total cpu time spent up to now is 72.0 secs total energy = -797.24660269 Ry Harris-Foulkes estimate = -797.24683114 Ry estimated scf accuracy < 0.00061069 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.94E-07, avg # of iterations = 7.8 total cpu time spent up to now is 88.4 secs total energy = -797.24676058 Ry Harris-Foulkes estimate = -797.24676626 Ry estimated scf accuracy < 0.00001875 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 3.6 total cpu time spent up to now is 99.2 secs total energy = -797.24676523 Ry Harris-Foulkes estimate = -797.24676530 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-10, avg # of iterations = 4.3 total cpu time spent up to now is 113.2 secs total energy = -797.24676536 Ry Harris-Foulkes estimate = -797.24676539 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-11, avg # of iterations = 2.9 total cpu time spent up to now is 123.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6823 PWs) bands (ev): -47.3942 -47.3942 -47.3854 -47.3854 -47.3833 -47.3833 -47.3833 -47.3833 -47.1548 -47.1548 -47.1514 -47.1514 -21.7384 -21.7384 -21.7374 -21.7374 -21.7355 -21.7355 -21.7341 -21.7341 -21.5047 -21.5047 -21.4667 -21.4667 -14.1682 -14.1682 -14.1601 -14.1601 -14.1575 -14.1575 -14.0756 -14.0756 -14.0584 -14.0584 -14.0258 -14.0258 -14.0252 -14.0252 -13.9572 -13.9572 -13.8419 -13.8419 -13.7318 -13.7318 -13.6707 -13.6707 -13.6081 -13.6081 3.1971 3.1971 5.1210 5.1210 6.4834 6.4834 6.5209 6.5209 8.7371 8.7371 9.6469 9.6469 10.0222 10.0222 10.2247 10.2247 10.2816 10.2816 11.2981 11.2981 11.6302 11.6302 11.7615 11.7615 12.6529 12.6529 12.6876 12.6876 12.9768 12.9768 13.2923 13.2923 13.3194 13.3194 13.5310 13.5310 13.8223 13.8223 13.8802 13.8802 14.8794 14.8794 15.0611 15.0611 15.3431 15.3431 15.5162 15.5162 15.5376 15.5376 16.3089 16.3089 16.3785 16.3785 16.6201 16.6201 16.9109 16.9109 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 0.9998 0.9998 0.9858 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2377 ( 6843 PWs) bands (ev): -47.3933 -47.3933 -47.3850 -47.3850 -47.3829 -47.3829 -47.3829 -47.3829 -47.1544 -47.1544 -47.1515 -47.1515 -21.7408 -21.7408 -21.7383 -21.7383 -21.7359 -21.7359 -21.7354 -21.7354 -21.5072 -21.5072 -21.4734 -21.4734 -14.1762 -14.1762 -14.1597 -14.1597 -14.1591 -14.1591 -14.0890 -14.0890 -14.0593 -14.0593 -14.0354 -14.0354 -14.0305 -14.0305 -13.9738 -13.9738 -13.8122 -13.8122 -13.7308 -13.7308 -13.6884 -13.6884 -13.6322 -13.6322 3.3989 3.3989 5.1306 5.1306 6.6125 6.6125 6.6521 6.6521 8.9127 8.9127 9.6520 9.6520 10.0296 10.0296 10.3110 10.3110 10.4009 10.4009 11.2759 11.2759 11.3988 11.3988 11.5935 11.5935 12.2112 12.2112 12.2477 12.2477 12.9078 12.9078 13.1289 13.1289 13.3779 13.3779 13.3860 13.3860 13.4285 13.4285 14.4065 14.4065 14.7871 14.7871 15.2798 15.2798 15.5195 15.5195 15.5378 15.5378 15.7988 15.7988 15.8347 15.8347 15.9417 15.9417 16.6262 16.6262 16.7443 16.7443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4754 ( 6819 PWs) bands (ev): -47.3912 -47.3912 -47.3840 -47.3840 -47.3819 -47.3819 -47.3819 -47.3819 -47.1535 -47.1535 -47.1518 -47.1518 -21.7462 -21.7462 -21.7446 -21.7446 -21.7405 -21.7405 -21.7296 -21.7296 -21.5126 -21.5126 -21.4904 -21.4904 -14.2243 -14.2243 -14.1627 -14.1627 -14.1420 -14.1420 -14.1109 -14.1109 -14.0743 -14.0743 -14.0486 -14.0486 -14.0309 -14.0309 -13.9850 -13.9850 -13.7687 -13.7687 -13.7416 -13.7416 -13.7340 -13.7340 -13.6789 -13.6789 3.9633 3.9633 5.1349 5.1349 6.9440 6.9440 6.9990 6.9990 9.4238 9.4238 9.5995 9.5995 9.7946 9.7946 10.3025 10.3025 10.4730 10.4730 10.5800 10.5800 11.2815 11.2815 11.6391 11.6391 11.6625 11.6625 11.7089 11.7089 12.7556 12.7556 13.1823 13.1823 13.2610 13.2610 13.5007 13.5007 13.5232 13.5232 13.7797 13.7797 14.7001 14.7001 14.8748 14.8748 15.1312 15.1312 15.4658 15.4658 15.6426 15.6426 16.3453 16.3453 16.4244 16.4244 16.5144 16.5144 16.5750 16.5750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7131 ( 6816 PWs) bands (ev): -47.3890 -47.3890 -47.3830 -47.3830 -47.3809 -47.3809 -47.3809 -47.3809 -47.1526 -47.1526 -47.1521 -47.1521 -21.7517 -21.7517 -21.7510 -21.7510 -21.7454 -21.7454 -21.7227 -21.7227 -21.5181 -21.5181 -21.5086 -21.5086 -14.2725 -14.2725 -14.1750 -14.1750 -14.1335 -14.1335 -14.1207 -14.1207 -14.0997 -14.0997 -14.0453 -14.0453 -14.0289 -14.0289 -13.9562 -13.9562 -13.8092 -13.8092 -13.7950 -13.7950 -13.7288 -13.7288 -13.6902 -13.6902 4.7342 4.7342 5.1157 5.1157 7.3171 7.3171 7.4176 7.4176 8.7132 8.7132 9.4822 9.4822 9.9786 9.9786 10.1030 10.1030 10.3338 10.3338 10.3504 10.3504 11.0327 11.0327 11.5959 11.5959 11.7018 11.7018 11.8973 11.8973 12.8246 12.8246 12.9120 12.9120 13.1122 13.1122 13.6013 13.6013 13.9301 13.9301 13.9508 13.9508 14.1838 14.1838 14.3594 14.3594 14.8768 14.8768 15.0894 15.0894 15.3673 15.3673 15.4540 15.4540 16.6705 16.6705 16.8447 16.8447 16.9176 16.9176 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 0.6380 0.6380 0.2777 0.2777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.9507 ( 6776 PWs) bands (ev): -47.3881 -47.3881 -47.3826 -47.3826 -47.3805 -47.3805 -47.3805 -47.3805 -47.1523 -47.1523 -47.1522 -47.1522 -21.7538 -21.7538 -21.7535 -21.7535 -21.7471 -21.7471 -21.7194 -21.7194 -21.5202 -21.5202 -21.5165 -21.5165 -14.2917 -14.2917 -14.1827 -14.1827 -14.1328 -14.1328 -14.1215 -14.1215 -14.1114 -14.1114 -14.0386 -14.0386 -14.0286 -14.0286 -13.9106 -13.9106 -13.8649 -13.8649 -13.8269 -13.8269 -13.7177 -13.7177 -13.6890 -13.6890 5.1019 5.1019 5.2045 5.2045 7.4905 7.4905 7.6312 7.6312 8.0713 8.0713 9.4205 9.4205 9.8884 9.8884 10.0373 10.0373 10.2035 10.2035 10.7092 10.7092 10.8116 10.8116 11.6544 11.6544 11.9086 11.9086 11.9562 11.9562 12.5877 12.5877 12.7238 12.7238 13.3534 13.3534 13.8119 13.8119 13.9830 13.9830 14.0213 14.0213 14.2288 14.2288 14.2358 14.2358 14.7442 14.7442 14.8087 14.8087 14.9189 14.9189 15.0052 15.0052 17.5937 17.5937 17.9050 17.9053 17.9452 17.9453 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 0.9999 0.9999 0.0349 0.0349 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 6827 PWs) bands (ev): -47.3930 -47.3930 -47.3867 -47.3867 -47.3833 -47.3833 -47.3833 -47.3833 -47.1543 -47.1543 -47.1519 -47.1519 -21.7438 -21.7438 -21.7425 -21.7425 -21.7304 -21.7304 -21.7284 -21.7284 -21.4992 -21.4992 -21.4724 -21.4724 -14.1730 -14.1730 -14.1523 -14.1523 -14.1183 -14.1183 -14.1032 -14.1032 -14.0650 -14.0650 -14.0390 -14.0390 -14.0270 -14.0270 -13.9734 -13.9734 -13.8095 -13.8095 -13.7065 -13.7065 -13.6925 -13.6925 -13.6219 -13.6219 3.4140 3.4140 4.7449 4.7449 6.5586 6.5586 6.5845 6.5845 8.4756 8.4756 8.9976 8.9976 10.0313 10.0313 10.8431 10.8431 10.8730 10.8730 11.6479 11.6479 11.8537 11.8537 12.0132 12.0132 12.4591 12.4591 12.4735 12.4735 12.6085 12.6085 12.8970 12.8970 12.9811 12.9811 13.9360 13.9360 14.1738 14.1738 14.5149 14.5149 14.7173 14.7173 14.8013 14.8013 15.1703 15.1703 15.5783 15.5783 15.6578 15.6578 15.7310 15.7310 16.1537 16.1537 16.6247 16.6247 16.9123 16.9123 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 0.5328 0.5328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2377 ( 6819 PWs) bands (ev): -47.3921 -47.3921 -47.3863 -47.3863 -47.3829 -47.3829 -47.3828 -47.3828 -47.1540 -47.1540 -47.1519 -47.1519 -21.7449 -21.7449 -21.7436 -21.7436 -21.7309 -21.7309 -21.7302 -21.7302 -21.5022 -21.5022 -21.4786 -21.4786 -14.1832 -14.1832 -14.1577 -14.1577 -14.1218 -14.1218 -14.1037 -14.1037 -14.0702 -14.0702 -14.0499 -14.0499 -14.0244 -14.0244 -13.9771 -13.9771 -13.8016 -13.8016 -13.7193 -13.7193 -13.7002 -13.7002 -13.6376 -13.6376 3.6060 3.6060 4.8301 4.8301 6.6048 6.6048 6.6838 6.6838 8.6942 8.6942 9.0911 9.0911 10.0822 10.0822 10.8889 10.8889 10.9219 10.9219 11.3940 11.3940 11.6022 11.6022 11.9496 11.9496 12.1846 12.1846 12.2222 12.2222 12.3568 12.3568 12.9231 12.9231 13.0306 13.0306 13.6325 13.6325 13.8950 13.8950 14.1065 14.1065 14.5583 14.5583 15.1758 15.1758 15.4645 15.4645 15.5957 15.5957 15.8000 15.8000 15.9401 15.9401 16.1579 16.1579 16.3188 16.3188 16.5655 16.5655 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 0.9588 0.9588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4754 ( 6788 PWs) bands (ev): -47.3902 -47.3902 -47.3852 -47.3852 -47.3818 -47.3818 -47.3817 -47.3817 -47.1532 -47.1532 -47.1521 -47.1521 -21.7489 -21.7489 -21.7471 -21.7471 -21.7350 -21.7350 -21.7289 -21.7289 -21.5094 -21.5094 -21.4938 -21.4938 -14.2182 -14.2182 -14.1689 -14.1689 -14.1289 -14.1289 -14.1121 -14.1121 -14.0831 -14.0831 -14.0573 -14.0573 -14.0212 -14.0212 -13.9785 -13.9785 -13.7887 -13.7887 -13.7613 -13.7613 -13.7123 -13.7123 -13.6709 -13.6709 4.1388 4.1388 5.0122 5.0122 6.7671 6.7671 6.9256 6.9256 9.2662 9.2662 9.3299 9.3299 10.1610 10.1610 10.2001 10.2001 10.6088 10.6088 11.1673 11.1673 11.2674 11.2674 11.5853 11.5853 11.7458 11.7458 12.0132 12.0132 12.5752 12.5752 12.9878 12.9878 13.1852 13.1852 13.3699 13.3699 13.5256 13.5256 13.6437 13.6437 14.2720 14.2720 14.8049 14.8049 15.1458 15.1458 15.4867 15.4867 15.8011 15.8011 15.9207 15.9207 16.8424 16.8424 16.9502 16.9502 17.1131 17.1132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7131 ( 6798 PWs) bands (ev): -47.3882 -47.3882 -47.3841 -47.3841 -47.3808 -47.3808 -47.3807 -47.3807 -47.1525 -47.1525 -47.1522 -47.1522 -21.7533 -21.7533 -21.7522 -21.7522 -21.7399 -21.7399 -21.7249 -21.7249 -21.5167 -21.5167 -21.5100 -21.5100 -14.2576 -14.2576 -14.1781 -14.1781 -14.1405 -14.1405 -14.1239 -14.1239 -14.1024 -14.1024 -14.0558 -14.0558 -14.0155 -14.0155 -13.9615 -13.9615 -13.8242 -13.8242 -13.7598 -13.7598 -13.7442 -13.7442 -13.6913 -13.6913 4.8492 4.8492 5.1472 5.1472 7.0628 7.0628 7.1755 7.1755 8.8862 8.8862 9.7196 9.7196 9.7525 9.7525 9.9526 9.9526 10.4310 10.4310 10.8210 10.8210 11.2362 11.2362 11.5148 11.5148 11.6474 11.6474 11.9448 11.9448 12.6892 12.6892 12.9109 12.9109 13.1847 13.1847 13.2677 13.2677 13.3636 13.3636 13.8309 13.8309 13.9550 13.9550 14.2296 14.2296 15.0323 15.0323 15.4532 15.4532 16.0137 16.0137 16.1562 16.1562 16.6966 16.6966 16.8623 16.8623 17.1588 17.1588 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 0.9996 0.9996 0.2201 0.2201 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.9507 ( 6770 PWs) bands (ev): -47.3874 -47.3874 -47.3837 -47.3837 -47.3803 -47.3803 -47.3802 -47.3802 -47.1523 -47.1523 -47.1522 -47.1522 -21.7551 -21.7551 -21.7542 -21.7542 -21.7417 -21.7417 -21.7228 -21.7228 -21.5197 -21.5197 -21.5170 -21.5170 -14.2737 -14.2737 -14.1823 -14.1823 -14.1459 -14.1459 -14.1294 -14.1294 -14.1099 -14.1099 -14.0540 -14.0540 -14.0146 -14.0146 -13.9484 -13.9484 -13.8360 -13.8360 -13.7873 -13.7873 -13.7347 -13.7347 -13.7005 -13.7005 5.1866 5.1866 5.2613 5.2613 7.2422 7.2422 7.3298 7.3298 8.2515 8.2515 9.5220 9.5220 9.8589 9.8589 10.1150 10.1150 10.3417 10.3417 10.7694 10.7694 11.2196 11.2196 11.5941 11.5941 11.8553 11.8553 11.9599 11.9599 12.2800 12.2800 12.7463 12.7463 13.1539 13.1539 13.3599 13.3599 13.3933 13.3933 13.8904 13.8904 14.0194 14.0194 14.0736 14.0736 14.9841 14.9841 15.5033 15.5033 15.8911 15.8911 15.9708 15.9708 17.3808 17.3808 17.5681 17.5682 17.6676 17.6676 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 0.9702 0.9702 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 6810 PWs) bands (ev): -47.3899 -47.3899 -47.3899 -47.3899 -47.3833 -47.3833 -47.3833 -47.3833 -47.1530 -47.1530 -47.1530 -47.1530 -21.7458 -21.7458 -21.7458 -21.7458 -21.7266 -21.7266 -21.7266 -21.7266 -21.4858 -21.4858 -21.4858 -21.4858 -14.1491 -14.1491 -14.1491 -14.1491 -14.1151 -14.1151 -14.1151 -14.1151 -14.0651 -14.0651 -14.0651 -14.0651 -14.0055 -14.0055 -14.0055 -14.0055 -13.7470 -13.7470 -13.7470 -13.7470 -13.6591 -13.6591 -13.6591 -13.6591 4.0049 4.0049 4.0049 4.0049 6.6770 6.6770 6.6770 6.6770 8.3330 8.3330 8.3330 8.3330 10.9245 10.9245 10.9245 10.9245 11.4388 11.4388 11.4388 11.4388 12.1039 12.1039 12.1039 12.1039 12.1330 12.1330 12.1330 12.1330 12.6651 12.6651 12.6651 12.6651 13.5131 13.5131 13.5131 13.5131 14.4739 14.4739 14.4739 14.4739 14.8146 14.8146 14.8146 14.8146 15.4105 15.4105 15.4105 15.4105 15.7485 15.7485 15.7485 15.7485 16.0226 16.0226 16.0226 16.0226 16.7309 16.7309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2377 ( 6810 PWs) bands (ev): -47.3892 -47.3892 -47.3892 -47.3892 -47.3828 -47.3828 -47.3828 -47.3828 -47.1529 -47.1529 -47.1529 -47.1529 -21.7468 -21.7468 -21.7468 -21.7468 -21.7278 -21.7278 -21.7277 -21.7277 -21.4907 -21.4907 -21.4904 -21.4904 -14.1682 -14.1682 -14.1655 -14.1655 -14.1162 -14.1162 -14.0996 -14.0996 -14.0737 -14.0737 -14.0620 -14.0620 -14.0143 -14.0143 -13.9949 -13.9949 -13.7637 -13.7637 -13.7596 -13.7596 -13.6782 -13.6782 -13.6512 -13.6512 4.1639 4.1639 4.1642 4.1642 6.6881 6.6881 6.7139 6.7139 8.5122 8.5122 8.5381 8.5381 11.0269 11.0269 11.0481 11.0481 11.4104 11.4104 11.4345 11.4345 11.5721 11.5721 11.5829 11.5829 12.1281 12.1281 12.1299 12.1299 12.6675 12.6675 12.6884 12.6884 13.0975 13.0975 13.1027 13.1027 14.1026 14.1026 14.1160 14.1160 14.7085 14.7085 14.9118 14.9118 15.3932 15.3932 15.6242 15.6242 15.9612 15.9612 15.9948 15.9948 16.3236 16.3236 16.3241 16.3241 16.6789 16.6789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4754 ( 6818 PWs) bands (ev): -47.3878 -47.3878 -47.3878 -47.3878 -47.3817 -47.3817 -47.3817 -47.3817 -47.1527 -47.1527 -47.1527 -47.1527 -21.7500 -21.7500 -21.7498 -21.7498 -21.7301 -21.7301 -21.7301 -21.7301 -21.5021 -21.5021 -21.5018 -21.5018 -14.1968 -14.1968 -14.1943 -14.1943 -14.1164 -14.1164 -14.1138 -14.1138 -14.0789 -14.0789 -14.0695 -14.0695 -14.0100 -14.0100 -13.9804 -13.9804 -13.7941 -13.7941 -13.7844 -13.7844 -13.6976 -13.6976 -13.6667 -13.6667 4.5858 4.5858 4.5867 4.5867 6.7497 6.7497 6.7754 6.7754 9.0585 9.0585 9.0640 9.0640 10.4336 10.4336 10.4617 10.4617 11.2427 11.2427 11.2521 11.2521 11.3579 11.3579 11.4062 11.4062 11.7868 11.7868 11.9078 11.9078 12.7101 12.7101 12.7808 12.7808 12.9293 12.9293 12.9572 12.9572 13.7319 13.7319 13.7488 13.7488 14.2512 14.2512 14.3526 14.3526 15.2695 15.2695 15.2992 15.2992 16.1829 16.1829 16.1951 16.1951 16.8390 16.8390 16.8731 16.8731 17.3349 17.3352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7131 ( 6788 PWs) bands (ev): -47.3863 -47.3863 -47.3863 -47.3863 -47.3806 -47.3806 -47.3806 -47.3806 -47.1524 -47.1524 -47.1524 -47.1524 -21.7536 -21.7536 -21.7535 -21.7535 -21.7314 -21.7314 -21.7314 -21.7314 -21.5136 -21.5136 -21.5133 -21.5133 -14.2203 -14.2203 -14.2163 -14.2163 -14.1327 -14.1327 -14.1296 -14.1296 -14.0939 -14.0939 -14.0720 -14.0720 -13.9970 -13.9970 -13.9819 -13.9819 -13.7982 -13.7982 -13.7892 -13.7892 -13.7229 -13.7229 -13.7008 -13.7008 5.0785 5.0785 5.0791 5.0791 6.8906 6.8906 6.9001 6.9001 9.3029 9.3029 9.3260 9.3260 9.7654 9.7654 9.8285 9.8285 11.1746 11.1746 11.2190 11.2190 11.2947 11.2947 11.3978 11.3978 11.5835 11.5835 11.5924 11.5924 12.7612 12.7612 12.7927 12.7927 12.8983 12.8983 12.9679 12.9679 13.5742 13.5742 13.5862 13.5862 13.8327 13.8327 13.8972 13.8972 15.6121 15.6121 15.6547 15.6547 16.4096 16.4096 16.4147 16.4147 17.0631 17.0631 17.1025 17.1025 17.4642 17.4642 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 0.9996 0.9996 0.9521 0.9521 0.0000 0.0000 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 = 0.0000-0.5000-0.9507 ( 6772 PWs) bands (ev): -47.3857 -47.3857 -47.3857 -47.3857 -47.3801 -47.3801 -47.3801 -47.3801 -47.1522 -47.1522 -47.1522 -47.1522 -21.7551 -21.7551 -21.7551 -21.7551 -21.7317 -21.7317 -21.7317 -21.7317 -21.5183 -21.5183 -21.5183 -21.5183 -14.2271 -14.2271 -14.2271 -14.2271 -14.1388 -14.1388 -14.1388 -14.1388 -14.0875 -14.0875 -14.0875 -14.0875 -13.9898 -13.9898 -13.9898 -13.9898 -13.7806 -13.7806 -13.7806 -13.7806 -13.7346 -13.7346 -13.7346 -13.7346 5.3062 5.3062 5.3062 5.3062 7.0431 7.0431 7.0431 7.0431 8.7692 8.7692 8.7692 8.7692 10.2773 10.2773 10.2773 10.2773 10.9181 10.9181 10.9181 10.9181 11.1896 11.1896 11.1896 11.1896 11.8613 11.8613 11.8613 11.8613 12.5082 12.5082 12.5082 12.5082 12.8844 12.8844 12.8844 12.8844 13.5300 13.5300 13.5300 13.5300 13.8829 13.8829 13.8829 13.8829 15.9304 15.9304 15.9304 15.9304 16.6915 16.6915 16.6915 16.6915 17.1533 17.1533 17.1534 17.1534 17.6689 17.6690 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 0.9826 0.9826 0.9826 0.9826 0.0000 0.0000 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 0.2500-0.0000 ( 6819 PWs) bands (ev): -47.3918 -47.3918 -47.3870 -47.3870 -47.3841 -47.3841 -47.3833 -47.3833 -47.1539 -47.1539 -47.1522 -47.1522 -21.7491 -21.7491 -21.7457 -21.7457 -21.7268 -21.7268 -21.7226 -21.7226 -21.4958 -21.4958 -21.4767 -21.4767 -14.1629 -14.1629 -14.1594 -14.1594 -14.1112 -14.1112 -14.0993 -14.0993 -14.0845 -14.0845 -14.0312 -14.0312 -14.0239 -14.0239 -13.9704 -13.9704 -13.8149 -13.8149 -13.7223 -13.7223 -13.6792 -13.6792 -13.6228 -13.6228 3.6178 3.6178 4.6460 4.6460 6.0900 6.0900 6.6482 6.6482 8.3913 8.3913 9.3377 9.3377 9.7750 9.7750 10.9104 10.9104 11.5552 11.5552 11.8188 11.8188 11.9436 11.9436 11.9647 11.9647 12.2818 12.2818 12.4458 12.4458 12.6288 12.6288 12.9544 12.9544 13.0158 13.0158 13.9173 13.9173 13.9358 13.9358 14.5065 14.5065 14.5155 14.5155 14.8648 14.8648 15.0766 15.0766 15.3727 15.3727 15.6541 15.6541 15.9864 15.9864 16.1405 16.1405 16.4226 16.4226 16.6141 16.6141 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 0.8192 0.8192 0.5373 0.5373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2377 ( 6811 PWs) bands (ev): -47.3911 -47.3911 -47.3866 -47.3866 -47.3836 -47.3836 -47.3828 -47.3828 -47.1536 -47.1536 -47.1522 -47.1522 -21.7493 -21.7493 -21.7467 -21.7467 -21.7278 -21.7278 -21.7248 -21.7248 -21.4992 -21.4992 -21.4824 -21.4824 -14.1775 -14.1775 -14.1572 -14.1572 -14.1209 -14.1209 -14.0983 -14.0983 -14.0839 -14.0839 -14.0414 -14.0414 -14.0279 -14.0279 -13.9744 -13.9744 -13.8044 -13.8044 -13.7390 -13.7390 -13.6840 -13.6840 -13.6382 -13.6382 3.8001 3.8001 4.7458 4.7458 6.2152 6.2152 6.6784 6.6784 8.6016 8.6016 9.4684 9.4684 9.7859 9.7859 10.9646 10.9646 11.3826 11.3826 11.4953 11.4953 11.8636 11.8636 11.9924 11.9924 12.1427 12.1427 12.1705 12.1705 12.3129 12.3129 12.8686 12.8686 12.9498 12.9498 13.6533 13.6533 13.8965 13.8965 14.1366 14.1366 14.3569 14.3569 14.7859 14.7859 15.1327 15.1327 15.5258 15.5258 15.7258 15.7258 16.1784 16.1784 16.3996 16.3996 16.6701 16.6701 16.8435 16.8435 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 0.9542 0.9542 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4754 ( 6804 PWs) bands (ev): -47.3893 -47.3893 -47.3856 -47.3856 -47.3823 -47.3823 -47.3817 -47.3817 -47.1531 -47.1531 -47.1522 -47.1522 -21.7509 -21.7509 -21.7493 -21.7493 -21.7317 -21.7317 -21.7278 -21.7278 -21.5075 -21.5075 -21.4964 -21.4964 -14.2098 -14.2098 -14.1627 -14.1627 -14.1375 -14.1375 -14.1103 -14.1103 -14.0827 -14.0827 -14.0648 -14.0648 -14.0194 -14.0194 -13.9799 -13.9799 -13.7926 -13.7926 -13.7671 -13.7671 -13.7051 -13.7051 -13.6704 -13.6704 4.3023 4.3023 4.9799 4.9799 6.5334 6.5334 6.7793 6.7793 9.1194 9.1194 9.7239 9.7239 9.8041 9.8041 10.4118 10.4118 10.8913 10.8913 10.9881 10.9881 11.4749 11.4749 11.7162 11.7162 11.8026 11.8026 12.1376 12.1376 12.5468 12.5468 12.8601 12.8601 12.9675 12.9675 13.3103 13.3103 13.5714 13.5714 13.6784 13.6784 14.0931 14.0931 14.2863 14.2863 15.2450 15.2450 15.7602 15.7602 15.9726 15.9726 16.4647 16.4647 16.5751 16.5751 16.7931 16.7931 17.2447 17.2447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7131 ( 6790 PWs) bands (ev): -47.3876 -47.3876 -47.3846 -47.3846 -47.3810 -47.3810 -47.3806 -47.3806 -47.1525 -47.1525 -47.1522 -47.1522 -21.7538 -21.7538 -21.7518 -21.7518 -21.7374 -21.7374 -21.7268 -21.7268 -21.5158 -21.5158 -21.5111 -21.5111 -14.2436 -14.2436 -14.1728 -14.1728 -14.1560 -14.1560 -14.1259 -14.1259 -14.0974 -14.0974 -14.0588 -14.0588 -14.0154 -14.0154 -13.9759 -13.9759 -13.8130 -13.8130 -13.7577 -13.7577 -13.7424 -13.7424 -13.6960 -13.6960 4.9574 4.9574 5.1920 5.1920 6.8821 6.8821 6.9710 6.9710 8.9726 8.9726 9.3862 9.3862 10.0734 10.0734 10.3236 10.3236 10.5081 10.5081 10.6635 10.6635 11.2759 11.2759 11.4640 11.4640 11.6647 11.6647 12.1041 12.1041 12.7021 12.7021 12.8513 12.8513 12.9920 12.9920 13.0283 13.0283 13.3367 13.3367 13.6689 13.6689 13.8522 13.8522 13.9652 13.9652 15.5478 15.5478 15.7367 15.7367 16.0399 16.0399 16.6529 16.6529 16.8152 16.8152 17.0372 17.0372 17.3558 17.3558 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 0.9982 0.9982 0.1182 0.1182 0.0000 0.0000 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 0.2500-0.9507 ( 6800 PWs) bands (ev): -47.3868 -47.3868 -47.3842 -47.3842 -47.3805 -47.3805 -47.3801 -47.3801 -47.1523 -47.1523 -47.1522 -47.1522 -21.7553 -21.7553 -21.7529 -21.7529 -21.7401 -21.7401 -21.7259 -21.7259 -21.5193 -21.5193 -21.5176 -21.5176 -14.2581 -14.2581 -14.1777 -14.1777 -14.1635 -14.1635 -14.1337 -14.1337 -14.1031 -14.1031 -14.0541 -14.0541 -14.0170 -14.0170 -13.9712 -13.9712 -13.8182 -13.8182 -13.7667 -13.7667 -13.7467 -13.7467 -13.7077 -13.7077 5.2676 5.2676 5.3242 5.3242 7.0395 7.0395 7.1234 7.1234 8.4085 8.4085 9.3335 9.3335 10.1512 10.1512 10.2817 10.2817 10.3912 10.3912 10.8163 10.8163 11.2357 11.2357 11.4603 11.4603 11.8331 11.8331 12.0649 12.0649 12.3485 12.3485 12.6511 12.6511 12.9301 12.9301 13.0189 13.0189 13.4126 13.4126 13.6475 13.6475 13.8880 13.8880 13.9084 13.9084 15.4623 15.4623 15.9708 15.9708 16.1365 16.1365 16.5829 16.5829 17.0643 17.0643 17.5113 17.5113 17.6936 17.6937 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 0.9749 0.9749 0.8970 0.8970 0.0000 0.0000 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 0.0000 ( 6804 PWs) bands (ev): -47.3892 -47.3892 -47.3892 -47.3892 -47.3840 -47.3840 -47.3840 -47.3840 -47.1530 -47.1530 -47.1530 -47.1530 -21.7506 -21.7506 -21.7506 -21.7506 -21.7210 -21.7210 -21.7210 -21.7210 -21.4866 -21.4866 -21.4866 -21.4866 -14.1505 -14.1505 -14.1505 -14.1505 -14.1260 -14.1260 -14.1260 -14.1260 -14.0466 -14.0466 -14.0466 -14.0466 -13.9970 -13.9970 -13.9970 -13.9970 -13.7798 -13.7798 -13.7798 -13.7798 -13.6413 -13.6413 -13.6413 -13.6413 4.1479 4.1479 4.1479 4.1479 6.1995 6.1995 6.1995 6.1995 8.7388 8.7388 8.7388 8.7388 10.6979 10.6979 10.6979 10.6979 11.6560 11.6560 11.6560 11.6560 12.1810 12.1810 12.1810 12.1810 12.3102 12.3102 12.3102 12.3102 12.8018 12.8018 12.8018 12.8018 13.4623 13.4623 13.4623 13.4623 14.1426 14.1426 14.1426 14.1426 14.4416 14.4416 14.4416 14.4416 15.5191 15.5191 15.5191 15.5191 15.6449 15.6449 15.6449 15.6449 16.2146 16.2146 16.2146 16.2146 16.5658 16.5658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2377 ( 6796 PWs) bands (ev): -47.3886 -47.3886 -47.3886 -47.3886 -47.3835 -47.3835 -47.3835 -47.3835 -47.1529 -47.1529 -47.1529 -47.1529 -21.7508 -21.7508 -21.7508 -21.7508 -21.7231 -21.7231 -21.7230 -21.7230 -21.4912 -21.4912 -21.4910 -21.4910 -14.1626 -14.1626 -14.1591 -14.1591 -14.1283 -14.1283 -14.1147 -14.1147 -14.0645 -14.0645 -14.0497 -14.0497 -14.0103 -14.0103 -13.9881 -13.9881 -13.7823 -13.7823 -13.7798 -13.7798 -13.6617 -13.6617 -13.6461 -13.6461 4.2983 4.2983 4.2989 4.2989 6.2789 6.2789 6.2918 6.2918 8.8810 8.8810 8.8925 8.8925 10.6851 10.6851 10.6931 10.6931 11.6258 11.6258 11.6277 11.6277 11.7632 11.7632 11.7931 11.7931 12.2072 12.2072 12.2289 12.2289 12.7134 12.7134 12.7412 12.7412 13.1540 13.1540 13.1787 13.1787 13.9445 13.9445 13.9600 13.9600 14.4259 14.4259 14.4698 14.4698 15.3061 15.3061 15.3207 15.3207 16.1097 16.1097 16.1175 16.1175 16.5040 16.5040 16.5439 16.5440 16.8418 16.8747 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 0.3801 0.3801 0.1638 0.1638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4754 ( 6800 PWs) bands (ev): -47.3873 -47.3873 -47.3873 -47.3873 -47.3822 -47.3822 -47.3822 -47.3822 -47.1526 -47.1526 -47.1526 -47.1526 -21.7517 -21.7517 -21.7516 -21.7516 -21.7279 -21.7279 -21.7278 -21.7278 -21.5024 -21.5024 -21.5021 -21.5021 -14.1870 -14.1870 -14.1811 -14.1811 -14.1298 -14.1298 -14.1172 -14.1172 -14.0755 -14.0755 -14.0752 -14.0752 -14.0102 -14.0102 -13.9903 -13.9903 -13.7865 -13.7865 -13.7823 -13.7823 -13.6954 -13.6954 -13.6722 -13.6722 4.6962 4.6962 4.6973 4.6973 6.4851 6.4851 6.5009 6.5009 9.2546 9.2546 9.2636 9.2636 10.3661 10.3661 10.4002 10.4002 10.9575 10.9575 11.0342 11.0342 11.6741 11.6741 11.6800 11.6800 11.9878 11.9878 12.0489 12.0489 12.6256 12.6256 12.6664 12.6664 12.9777 12.9777 13.0099 13.0099 13.7057 13.7057 13.7151 13.7151 13.9235 13.9235 13.9629 13.9629 15.6390 15.6390 15.6812 15.6812 16.2668 16.2668 16.2920 16.2920 16.9794 16.9794 17.0564 17.0564 17.3243 17.3244 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 0.7418 0.7418 0.1365 0.1365 0.0000 0.0000 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 0.7131 ( 6802 PWs) bands (ev): -47.3860 -47.3860 -47.3860 -47.3860 -47.3809 -47.3809 -47.3809 -47.3809 -47.1524 -47.1524 -47.1524 -47.1524 -21.7530 -21.7530 -21.7530 -21.7530 -21.7319 -21.7319 -21.7319 -21.7319 -21.5137 -21.5137 -21.5135 -21.5135 -14.2109 -14.2109 -14.2040 -14.2040 -14.1444 -14.1444 -14.1378 -14.1378 -14.0844 -14.0844 -14.0700 -14.0700 -14.0048 -14.0048 -14.0005 -14.0005 -13.7842 -13.7842 -13.7841 -13.7841 -13.7250 -13.7250 -13.7057 -13.7057 5.1613 5.1613 5.1620 5.1620 6.7314 6.7314 6.7384 6.7384 9.1783 9.1783 9.2088 9.2088 10.1594 10.1594 10.1648 10.1648 10.8943 10.8943 10.9401 10.9401 11.1920 11.1920 11.2920 11.2920 11.9287 11.9287 11.9526 11.9526 12.7087 12.7087 12.7271 12.7271 12.7986 12.7986 12.8886 12.8886 13.4984 13.4984 13.5200 13.5200 13.6835 13.6835 13.7266 13.7266 15.9395 15.9395 15.9857 15.9857 16.5724 16.5724 16.5887 16.5887 17.3389 17.3389 17.3859 17.3860 17.4653 17.4653 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 0.0000 0.0000 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 = 0.2500-0.5000-0.9507 ( 6808 PWs) bands (ev): -47.3855 -47.3855 -47.3855 -47.3855 -47.3803 -47.3803 -47.3803 -47.3803 -47.1523 -47.1523 -47.1523 -47.1523 -21.7537 -21.7537 -21.7537 -21.7537 -21.7334 -21.7334 -21.7334 -21.7334 -21.5185 -21.5185 -21.5185 -21.5185 -14.2179 -14.2179 -14.2179 -14.2179 -14.1490 -14.1490 -14.1490 -14.1490 -14.0779 -14.0779 -14.0779 -14.0779 -14.0029 -14.0029 -14.0029 -14.0029 -13.7809 -13.7809 -13.7809 -13.7809 -13.7306 -13.7306 -13.7306 -13.7306 5.3802 5.3802 5.3802 5.3802 6.8812 6.8812 6.8812 6.8812 8.8341 8.8341 8.8341 8.8341 10.4350 10.4350 10.4350 10.4350 10.8046 10.8046 10.8046 10.8046 11.1190 11.1190 11.1190 11.1190 11.9927 11.9927 11.9927 11.9927 12.5882 12.5882 12.5882 12.5882 12.7137 12.7137 12.7137 12.7137 13.4472 13.4472 13.4472 13.4472 13.7037 13.7037 13.7037 13.7037 16.0405 16.0405 16.0405 16.0405 17.0058 17.0058 17.0058 17.0058 17.5160 17.5160 17.5161 17.5161 17.7037 17.7037 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 0.0000 0.0000 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 0.0000 ( 6768 PWs) bands (ev): -47.3882 -47.3882 -47.3882 -47.3882 -47.3850 -47.3850 -47.3850 -47.3850 -47.1530 -47.1530 -47.1530 -47.1530 -21.7538 -21.7538 -21.7538 -21.7538 -21.7167 -21.7167 -21.7167 -21.7167 -21.4872 -21.4872 -21.4872 -21.4872 -14.1570 -14.1570 -14.1570 -14.1570 -14.1239 -14.1239 -14.1239 -14.1239 -14.0431 -14.0431 -14.0431 -14.0431 -13.9772 -13.9772 -13.9772 -13.9772 -13.8108 -13.8108 -13.8108 -13.8108 -13.6289 -13.6289 -13.6289 -13.6289 4.3407 4.3407 4.3407 4.3407 5.7714 5.7714 5.7714 5.7714 9.0329 9.0329 9.0329 9.0329 10.6566 10.6566 10.6566 10.6566 11.5950 11.5950 11.5950 11.5950 12.2474 12.2474 12.2474 12.2474 12.5648 12.5648 12.5648 12.5648 13.0777 13.0777 13.0777 13.0777 13.5070 13.5070 13.5070 13.5070 13.7448 13.7448 13.7448 13.7448 14.1448 14.1448 14.1448 14.1448 15.1819 15.1819 15.1819 15.1819 16.0289 16.0289 16.0289 16.0289 16.1893 16.1893 16.1893 16.1893 16.4158 16.4158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2377 ( 6764 PWs) bands (ev): -47.3877 -47.3877 -47.3877 -47.3877 -47.3843 -47.3843 -47.3843 -47.3843 -47.1529 -47.1529 -47.1529 -47.1529 -21.7536 -21.7536 -21.7536 -21.7536 -21.7193 -21.7193 -21.7193 -21.7193 -21.4917 -21.4917 -21.4917 -21.4917 -14.1547 -14.1547 -14.1547 -14.1547 -14.1304 -14.1304 -14.1304 -14.1304 -14.0549 -14.0549 -14.0549 -14.0549 -13.9890 -13.9890 -13.9890 -13.9890 -13.7988 -13.7988 -13.7988 -13.7988 -13.6457 -13.6457 -13.6457 -13.6457 4.4771 4.4771 4.4771 4.4771 5.8975 5.8975 5.8975 5.8975 9.1983 9.1983 9.1983 9.1983 10.4736 10.4736 10.4736 10.4736 11.7270 11.7270 11.7270 11.7270 11.7980 11.7980 11.7980 11.7980 12.4994 12.4994 12.4994 12.4994 12.7384 12.7384 12.7384 12.7384 13.4707 13.4707 13.4707 13.4707 13.5687 13.5687 13.5687 13.5687 13.9873 13.9873 13.9873 13.9873 15.8107 15.8107 15.8107 15.8107 15.9559 15.9559 15.9559 15.9559 16.4197 16.4197 16.4197 16.4197 16.6742 16.6742 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 0.0258 0.0258 0.0258 0.0258 0.0000 0.0000 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 0.4754 ( 6748 PWs) bands (ev): -47.3867 -47.3867 -47.3867 -47.3867 -47.3827 -47.3827 -47.3827 -47.3827 -47.1526 -47.1526 -47.1526 -47.1526 -21.7530 -21.7530 -21.7530 -21.7530 -21.7257 -21.7257 -21.7257 -21.7257 -21.5024 -21.5024 -21.5024 -21.5024 -14.1654 -14.1654 -14.1654 -14.1654 -14.1402 -14.1402 -14.1402 -14.1402 -14.0747 -14.0747 -14.0747 -14.0747 -14.0054 -14.0054 -14.0054 -14.0054 -13.7799 -13.7799 -13.7799 -13.7799 -13.6853 -13.6853 -13.6853 -13.6853 4.8371 4.8371 4.8371 4.8371 6.2148 6.2148 6.2148 6.2148 9.6640 9.6640 9.6640 9.6640 9.8690 9.8690 9.8690 9.8690 11.3012 11.3012 11.3012 11.3012 11.6884 11.6884 11.6884 11.6884 12.2299 12.2299 12.2299 12.2299 12.4283 12.4283 12.4283 12.4283 13.0668 13.0668 13.0668 13.0668 13.6291 13.6291 13.6291 13.6291 13.7191 13.7191 13.7191 13.7191 16.1317 16.1317 16.1317 16.1317 16.5286 16.5286 16.5286 16.5286 16.8743 16.8743 16.8744 16.8744 17.2800 17.2800 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 0.0000 0.0000 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 0.7131 ( 6804 PWs) bands (ev): -47.3857 -47.3857 -47.3857 -47.3857 -47.3812 -47.3812 -47.3812 -47.3812 -47.1524 -47.1524 -47.1524 -47.1524 -21.7524 -21.7524 -21.7524 -21.7524 -21.7324 -21.7324 -21.7324 -21.7324 -21.5137 -21.5137 -21.5137 -21.5137 -14.1917 -14.1917 -14.1917 -14.1917 -14.1553 -14.1553 -14.1553 -14.1553 -14.0705 -14.0705 -14.0705 -14.0705 -14.0164 -14.0164 -14.0164 -14.0164 -13.7753 -13.7753 -13.7753 -13.7753 -13.7187 -13.7187 -13.7187 -13.7187 5.2618 5.2618 5.2618 5.2618 6.5579 6.5579 6.5579 6.5579 9.1965 9.1965 9.1965 9.1965 10.2925 10.2925 10.2925 10.2925 10.9174 10.9174 10.9174 10.9174 11.1397 11.1397 11.1397 11.1397 12.2133 12.2133 12.2133 12.2133 12.4575 12.4575 12.4575 12.4575 12.8792 12.8792 12.8792 12.8792 13.4037 13.4037 13.4037 13.4037 13.5924 13.5924 13.5924 13.5924 16.3223 16.3223 16.3223 16.3223 16.9483 16.9483 16.9483 16.9483 17.3950 17.3950 17.3950 17.3950 17.7196 17.7197 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 0.0000 0.0000 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 =-0.5000-0.5000-0.9507 ( 6856 PWs) bands (ev): -47.3853 -47.3853 -47.3853 -47.3853 -47.3805 -47.3805 -47.3805 -47.3805 -47.1523 -47.1523 -47.1523 -47.1523 -21.7521 -21.7521 -21.7521 -21.7521 -21.7354 -21.7354 -21.7354 -21.7354 -21.5186 -21.5186 -21.5186 -21.5186 -14.2054 -14.2054 -14.2054 -14.2054 -14.1616 -14.1616 -14.1616 -14.1616 -14.0663 -14.0663 -14.0663 -14.0663 -14.0186 -14.0186 -14.0186 -14.0186 -13.7815 -13.7815 -13.7815 -13.7815 -13.7266 -13.7266 -13.7266 -13.7266 5.4690 5.4690 5.4690 5.4690 6.7113 6.7113 6.7113 6.7113 8.9059 8.9059 8.9059 8.9059 10.6436 10.6436 10.6436 10.6436 10.6468 10.6468 10.6468 10.6468 11.0494 11.0494 11.0494 11.0494 12.1435 12.1435 12.1435 12.1435 12.4879 12.4879 12.4879 12.4879 12.7573 12.7573 12.7573 12.7573 13.3109 13.3109 13.3109 13.3109 13.5163 13.5163 13.5163 13.5163 16.1289 16.1289 16.1289 16.1289 17.5554 17.5554 17.5554 17.5554 17.8276 17.8276 17.8276 17.8277 17.9695 17.9695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.9378 ev ! total energy = -797.24676537 Ry Harris-Foulkes estimate = -797.24676537 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -111.95906826 Ry hartree contribution = 92.86532711 Ry xc contribution = -274.75236778 Ry ewald contribution = -503.40001695 Ry smearing contrib. (-TS) = -0.00063949 Ry convergence has been achieved in 9 iterations Writing output data file Hf3Si2.save init_run : 4.37s CPU 4.48s WALL ( 1 calls) electrons : 115.55s CPU 116.83s WALL ( 1 calls) Called by init_run: wfcinit : 3.92s CPU 3.97s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 99.80s CPU 100.90s WALL ( 10 calls) sum_band : 14.33s CPU 14.46s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 1.40s CPU 1.44s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.36s WALL ( 630 calls) cegterg : 94.01s CPU 95.01s WALL ( 300 calls) Called by sum_band: sum_band:bec : 3.54s CPU 3.54s WALL ( 300 calls) addusdens : 0.69s CPU 0.70s WALL ( 10 calls) Called by *egterg: h_psi : 51.50s CPU 52.14s WALL ( 1526 calls) s_psi : 7.46s CPU 7.45s WALL ( 1526 calls) g_psi : 0.14s CPU 0.12s WALL ( 1196 calls) cdiaghg : 26.90s CPU 27.22s WALL ( 1466 calls) cegterg:over : 4.02s CPU 3.99s WALL ( 1196 calls) cegterg:upda : 3.45s CPU 3.44s WALL ( 1196 calls) cegterg:last : 1.13s CPU 1.15s WALL ( 300 calls) cdiaghg:chol : 1.58s CPU 1.63s WALL ( 1466 calls) cdiaghg:inve : 1.19s CPU 1.22s WALL ( 1466 calls) cdiaghg:para : 2.22s CPU 2.19s WALL ( 2932 calls) Called by h_psi: h_psi:vloc : 36.54s CPU 37.02s WALL ( 1526 calls) h_psi:vnl : 14.74s CPU 14.89s WALL ( 1526 calls) add_vuspsi : 8.16s CPU 8.17s WALL ( 1526 calls) General routines calbec : 8.97s CPU 9.15s WALL ( 1826 calls) fft : 0.12s CPU 0.13s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 39.84s CPU 40.23s WALL ( 411504 calls) interpolate : 0.05s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 15.72s CPU 16.00s WALL ( 411888 calls) PWSCF : 2m 5.24s CPU 2m 8.41s WALL This run was terminated on: 19:26:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=