Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 1:10 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 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 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 107 68 18 9853 5008 724 Max 108 69 20 9864 5035 737 Sum 3885 2477 681 354989 180673 26329 bravais-lattice index = 14 lattice parameter (alat) = 8.6926 a.u. unit-cell volume = 1280.2990 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 122.00 number of Kohn-Sham states= 146 kinetic-energy cutoff = 103.0000 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)= 8.692551 celldm(2)= 1.000000 celldm(3)= 1.949260 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 1.949260 ) 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 0.513015 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 F 7.00 18.99840 F( 1.00) Li 3.00 6.94100 Li( 1.00) V 13.00 50.94150 V( 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 ) ( 0.5000000 ) 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 ) ( 0.9746299 ) 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 ) ( 0.5000000 ) 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 ) ( 0.9746299 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9746299 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9746299 ) 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 ) ( -0.5000000 ) 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 ) ( -0.9746299 ) 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 ) ( -0.5000000 ) 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 ) ( -0.9746299 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9746299 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9746299 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1710051), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1710051), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1710051), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1710051), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1710051), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1710051), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1710051), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1710051), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1710051), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1710051), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 354989 G-vectors FFT dimensions: ( 72, 72, 144) Smooth grid: 180673 G-vectors FFT dimensions: ( 60, 60, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.88 Mb ( 1292, 146) NL pseudopotentials 2.88 Mb ( 646, 292) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.08 Mb ( 9860) G-vector shells 0.04 Mb ( 4793) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.51 Mb ( 1292, 584) Each subspace H/S matrix 0.33 Mb ( 146, 146) Each matrix 1.30 Mb ( 292, 2, 146) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 121.97975, renormalised to 122.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 10.5 secs per-process dynamical memory: 116.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 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 30.4 secs total energy = -934.85792061 Ry Harris-Foulkes estimate = -937.76288060 Ry estimated scf accuracy < 3.64943011 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-03, avg # of iterations = 4.0 total cpu time spent up to now is 61.5 secs total energy = -927.52113600 Ry Harris-Foulkes estimate = -943.92503569 Ry estimated scf accuracy < 78.35478924 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-03, avg # of iterations = 2.9 total cpu time spent up to now is 87.9 secs total energy = -937.03827803 Ry Harris-Foulkes estimate = -937.35532654 Ry estimated scf accuracy < 1.44233080 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 2.0 total cpu time spent up to now is 107.3 secs total energy = -937.03934180 Ry Harris-Foulkes estimate = -937.11596646 Ry estimated scf accuracy < 0.70447084 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-04, avg # of iterations = 1.4 total cpu time spent up to now is 126.4 secs total energy = -937.00007072 Ry Harris-Foulkes estimate = -937.05510823 Ry estimated scf accuracy < 0.46932136 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 1.1 total cpu time spent up to now is 144.7 secs total energy = -936.95721371 Ry Harris-Foulkes estimate = -937.01094804 Ry estimated scf accuracy < 0.23791385 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 2.0 negative rho (up, down): 1.286E-05 0.000E+00 total cpu time spent up to now is 164.1 secs total energy = -936.95901671 Ry Harris-Foulkes estimate = -936.97077491 Ry estimated scf accuracy < 0.03574723 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-05, avg # of iterations = 3.2 total cpu time spent up to now is 186.2 secs total energy = -936.96464136 Ry Harris-Foulkes estimate = -936.96479060 Ry estimated scf accuracy < 0.00124824 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 3.4 total cpu time spent up to now is 206.9 secs total energy = -936.96473608 Ry Harris-Foulkes estimate = -936.96475126 Ry estimated scf accuracy < 0.00011356 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-08, avg # of iterations = 2.9 total cpu time spent up to now is 227.6 secs total energy = -936.96474369 Ry Harris-Foulkes estimate = -936.96475521 Ry estimated scf accuracy < 0.00008016 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-08, avg # of iterations = 1.0 total cpu time spent up to now is 245.9 secs total energy = -936.96474669 Ry Harris-Foulkes estimate = -936.96474849 Ry estimated scf accuracy < 0.00000561 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-09, avg # of iterations = 3.0 total cpu time spent up to now is 268.0 secs total energy = -936.96474779 Ry Harris-Foulkes estimate = -936.96474808 Ry estimated scf accuracy < 0.00000116 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 287.5 secs total energy = -936.96474796 Ry Harris-Foulkes estimate = -936.96474797 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 2.9 total cpu time spent up to now is 309.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22571 PWs) bands (ev): -61.9462 -61.9462 -61.9462 -61.9462 -39.5807 -39.5807 -39.5763 -39.5763 -39.5743 -39.5743 -39.5696 -39.5696 -36.3223 -36.3223 -36.3222 -36.3222 -35.5367 -35.5367 -35.5366 -35.5366 -35.3999 -35.3999 -35.3998 -35.3998 -19.4794 -19.4794 -19.3633 -19.3633 -18.8514 -18.8514 -18.8133 -18.8133 -18.7733 -18.7733 -18.7715 -18.7715 -18.7075 -18.7075 -18.7075 -18.7075 -18.7001 -18.7001 -18.5436 -18.5436 -18.5392 -18.5392 -18.5242 -18.5242 -2.6009 -2.6009 -2.5890 -2.5890 -1.8974 -1.8974 -1.8409 -1.8409 -1.8347 -1.8347 -1.8255 -1.8255 -1.7489 -1.7489 -1.5042 -1.5042 -1.1701 -1.1701 -1.0973 -1.0973 -0.9536 -0.9536 -0.9381 -0.9381 -0.9371 -0.9371 -0.8453 -0.8453 -0.8297 -0.8297 -0.6789 -0.6789 -0.6067 -0.6067 -0.5417 -0.5417 -0.5367 -0.5367 -0.3842 -0.3842 -0.3838 -0.3838 -0.3660 -0.3660 -0.2470 -0.2470 -0.2268 -0.2268 0.1722 0.1722 0.1968 0.1968 0.6020 0.6020 0.6342 0.6342 0.6403 0.6403 0.6749 0.6749 0.7232 0.7232 0.7491 0.7491 0.7888 0.7888 0.8806 0.8806 0.9188 0.9188 1.2397 1.2397 4.6455 4.6455 4.6778 4.6778 4.7435 4.7435 4.7753 4.7753 4.8370 4.8370 4.8378 4.8378 6.9636 6.9636 6.9877 6.9877 6.9950 6.9950 6.9963 6.9963 10.1945 10.1945 12.2126 12.2126 12.6716 12.6716 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 0.8745 0.8745 0.3923 0.3923 0.0051 0.0051 0.0005 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 k = 0.0000 0.0000 0.1710 ( 22551 PWs) bands (ev): -61.9462 -61.9462 -61.9462 -61.9462 -39.5801 -39.5801 -39.5782 -39.5782 -39.5723 -39.5723 -39.5703 -39.5703 -36.3223 -36.3223 -36.3223 -36.3223 -35.5366 -35.5366 -35.5366 -35.5366 -35.3998 -35.3998 -35.3998 -35.3998 -19.4533 -19.4533 -19.3956 -19.3956 -18.8476 -18.8476 -18.8324 -18.8324 -18.7810 -18.7810 -18.7800 -18.7800 -18.6960 -18.6960 -18.6957 -18.6957 -18.6432 -18.6432 -18.5618 -18.5618 -18.5440 -18.5440 -18.5437 -18.5437 -2.5934 -2.5934 -2.5873 -2.5873 -1.8627 -1.8627 -1.7866 -1.7866 -1.7768 -1.7768 -1.7727 -1.7727 -1.7590 -1.7590 -1.6040 -1.6040 -1.2941 -1.2941 -1.1839 -1.1839 -1.1774 -1.1774 -1.1729 -1.1729 -0.8336 -0.8336 -0.7633 -0.7633 -0.7523 -0.7523 -0.5999 -0.5999 -0.5876 -0.5876 -0.4923 -0.4923 -0.4899 -0.4899 -0.4420 -0.4420 -0.3446 -0.3446 -0.3439 -0.3439 -0.0569 -0.0569 0.0050 0.0050 0.2919 0.2919 0.3169 0.3169 0.3197 0.3197 0.4684 0.4684 0.5123 0.5123 0.5404 0.5404 0.7467 0.7467 0.7740 0.7740 0.8456 0.8456 0.8775 0.8775 1.0152 1.0152 1.1846 1.1846 4.6705 4.6705 4.6954 4.6954 4.7299 4.7299 4.7545 4.7545 4.8377 4.8377 4.8379 4.8379 6.9759 6.9759 6.9855 6.9855 6.9858 6.9858 6.9891 6.9891 10.4841 10.4841 11.2796 11.2796 13.7568 13.7568 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 0.5247 0.5247 0.1510 0.1510 0.0139 0.0139 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 22564 PWs) bands (ev): -61.9462 -61.9462 -61.9462 -61.9462 -39.5804 -39.5804 -39.5765 -39.5765 -39.5739 -39.5739 -39.5700 -39.5700 -36.3224 -36.3224 -36.3223 -36.3223 -35.5367 -35.5367 -35.5367 -35.5367 -35.3999 -35.3999 -35.3998 -35.3998 -19.4392 -19.4392 -19.3296 -19.3296 -18.8681 -18.8681 -18.8104 -18.8104 -18.8016 -18.8016 -18.7838 -18.7838 -18.7455 -18.7455 -18.7154 -18.7154 -18.6939 -18.6939 -18.5414 -18.5414 -18.5347 -18.5347 -18.5176 -18.5176 -2.4806 -2.4806 -2.4691 -2.4691 -1.9618 -1.9618 -1.8702 -1.8702 -1.8412 -1.8412 -1.7621 -1.7621 -1.7174 -1.7174 -1.4895 -1.4895 -1.3042 -1.3042 -1.2187 -1.2187 -1.1859 -1.1859 -1.0806 -1.0806 -1.0603 -1.0603 -0.9101 -0.9101 -0.8443 -0.8443 -0.6257 -0.6257 -0.5666 -0.5666 -0.5423 -0.5423 -0.4559 -0.4559 -0.3412 -0.3412 -0.2671 -0.2671 -0.2211 -0.2211 -0.1393 -0.1393 -0.0747 -0.0747 0.1818 0.1818 0.3336 0.3336 0.4878 0.4878 0.6128 0.6128 0.6209 0.6209 0.6790 0.6790 0.6864 0.6864 0.7124 0.7124 0.7840 0.7840 0.8069 0.8069 0.9156 0.9156 1.1786 1.1786 4.6480 4.6480 4.6816 4.6816 4.7362 4.7362 4.7707 4.7707 4.8137 4.8137 4.8187 4.8187 6.9979 6.9979 6.9992 6.9992 7.0321 7.0321 7.0371 7.0371 10.4759 10.4759 12.3789 12.3789 12.8274 12.8274 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 0.8529 0.8529 0.3286 0.3286 0.0088 0.0088 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1710 ( 22554 PWs) bands (ev): -61.9462 -61.9462 -61.9462 -61.9462 -39.5798 -39.5798 -39.5781 -39.5781 -39.5723 -39.5723 -39.5706 -39.5706 -36.3224 -36.3224 -36.3223 -36.3223 -35.5367 -35.5367 -35.5367 -35.5367 -35.3999 -35.3999 -35.3998 -35.3998 -19.4146 -19.4146 -19.3602 -19.3602 -18.8612 -18.8612 -18.8380 -18.8380 -18.8051 -18.8051 -18.7959 -18.7959 -18.7012 -18.7012 -18.6952 -18.6952 -18.6761 -18.6761 -18.5922 -18.5922 -18.5232 -18.5232 -18.5181 -18.5181 -2.4747 -2.4747 -2.4687 -2.4687 -1.9279 -1.9279 -1.8392 -1.8392 -1.8101 -1.8101 -1.7907 -1.7907 -1.6577 -1.6577 -1.5667 -1.5667 -1.4205 -1.4205 -1.3206 -1.3206 -1.2614 -1.2614 -1.0822 -1.0822 -0.9707 -0.9707 -0.8544 -0.8544 -0.8245 -0.8245 -0.6653 -0.6653 -0.5941 -0.5941 -0.5309 -0.5309 -0.4347 -0.4347 -0.3641 -0.3641 -0.2091 -0.2091 -0.1739 -0.1739 0.0071 0.0071 0.0781 0.0781 0.2783 0.2783 0.3342 0.3342 0.4064 0.4064 0.4288 0.4288 0.4947 0.4947 0.5193 0.5193 0.7362 0.7362 0.7485 0.7485 0.7735 0.7735 0.8415 0.8415 1.0157 1.0157 1.1405 1.1405 4.6697 4.6697 4.6948 4.6948 4.7252 4.7252 4.7505 4.7505 4.8143 4.8143 4.8201 4.8201 6.9859 6.9859 6.9867 6.9867 7.0392 7.0392 7.0417 7.0417 10.7557 10.7557 11.5104 11.5104 13.8310 13.8310 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 0.5405 0.5405 0.1569 0.1569 0.0195 0.0195 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 22580 PWs) bands (ev): -61.9462 -61.9462 -61.9462 -61.9462 -39.5796 -39.5796 -39.5773 -39.5773 -39.5731 -39.5731 -39.5708 -39.5708 -36.3225 -36.3225 -36.3225 -36.3225 -35.5369 -35.5369 -35.5369 -35.5369 -35.4000 -35.4000 -35.3999 -35.3999 -19.3330 -19.3330 -19.2489 -19.2489 -18.8942 -18.8942 -18.8927 -18.8927 -18.8443 -18.8443 -18.8190 -18.8190 -18.7893 -18.7893 -18.7363 -18.7363 -18.6583 -18.6583 -18.5684 -18.5684 -18.5176 -18.5176 -18.4926 -18.4926 -2.1620 -2.1620 -2.1550 -2.1550 -2.0403 -2.0403 -1.9021 -1.9021 -1.8503 -1.8503 -1.8349 -1.8349 -1.6305 -1.6305 -1.4968 -1.4968 -1.4736 -1.4736 -1.4347 -1.4347 -1.2946 -1.2946 -1.2337 -1.2337 -1.1015 -1.1015 -1.0934 -1.0934 -1.0508 -1.0508 -0.7069 -0.7069 -0.6350 -0.6350 -0.5294 -0.5294 -0.3649 -0.3649 -0.3187 -0.3187 -0.0752 -0.0752 0.0354 0.0354 0.1039 0.1039 0.2248 0.2248 0.2317 0.2317 0.2756 0.2756 0.3016 0.3016 0.4145 0.4145 0.6080 0.6080 0.6367 0.6367 0.6937 0.6937 0.7361 0.7361 0.7487 0.7487 0.8840 0.8840 0.9323 0.9323 1.0179 1.0179 4.6451 4.6451 4.6913 4.6913 4.7168 4.7168 4.7515 4.7515 4.7697 4.7697 4.7862 4.7862 7.0047 7.0047 7.0056 7.0056 7.1311 7.1311 7.1627 7.1627 11.2099 11.2099 12.7580 12.7581 13.2779 13.2780 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 0.8775 0.8775 0.1938 0.1938 0.0356 0.0356 0.0029 0.0029 0.0008 0.0008 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 k = 0.0000 0.3333 0.1710 ( 22598 PWs) bands (ev): -61.9462 -61.9462 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4.7155 4.7318 4.7318 4.7792 4.7792 4.7946 4.7946 6.9912 6.9912 6.9921 6.9921 7.1425 7.1425 7.1580 7.1580 11.4688 11.4688 12.1323 12.1323 13.4678 13.4678 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 0.7469 0.7469 0.3449 0.3449 0.0389 0.0389 0.0120 0.0120 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 22580 PWs) bands (ev): -61.9462 -61.9462 -61.9462 -61.9462 -39.5785 -39.5785 -39.5785 -39.5785 -39.5719 -39.5719 -39.5719 -39.5719 -36.3225 -36.3225 -36.3225 -36.3225 -35.5370 -35.5370 -35.5370 -35.5370 -35.4000 -35.4000 -35.4000 -35.4000 -19.2239 -19.2239 -19.2239 -19.2239 -18.9461 -18.9461 -18.9461 -18.9461 -18.8610 -18.8610 -18.8610 -18.8610 -18.7638 -18.7638 -18.7638 -18.7638 -18.6123 -18.6123 -18.6123 -18.6123 -18.4936 -18.4936 -18.4936 -18.4936 -2.0168 -2.0168 -2.0168 -2.0168 -1.8582 -1.8582 -1.8582 -1.8582 -1.8429 -1.8429 -1.8429 -1.8429 -1.6073 -1.6073 -1.6073 -1.6073 -1.5958 -1.5958 -1.5958 -1.5958 -1.4426 -1.4426 -1.4426 -1.4426 -0.9599 -0.9599 -0.9599 -0.9599 -0.9077 -0.9077 -0.9077 -0.9077 -0.6533 -0.6533 -0.6533 -0.6533 -0.4166 -0.4166 -0.4166 -0.4166 0.0148 0.0148 0.0148 0.0148 0.1403 0.1403 0.1403 0.1403 0.3383 0.3383 0.3383 0.3383 0.4233 0.4233 0.4233 0.4233 0.6568 0.6568 0.6568 0.6568 0.6754 0.6754 0.6754 0.6754 0.8491 0.8491 0.8491 0.8491 0.9116 0.9116 0.9116 0.9116 4.6594 4.6594 4.6594 4.6594 4.7268 4.7268 4.7268 4.7268 4.7643 4.7643 4.7643 4.7643 7.0087 7.0087 7.0087 7.0087 7.2005 7.2005 7.2005 7.2005 12.1504 12.1504 12.1504 12.1504 13.9648 13.9666 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 0.7141 0.7141 0.7141 0.7141 0.0174 0.0174 0.0174 0.0174 0.0011 0.0011 0.0011 0.0011 0.0000 0.0000 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 0.1710 ( 22600 PWs) bands (ev): -61.9462 -61.9462 -61.9462 -61.9462 -39.5785 -39.5785 -39.5785 -39.5785 -39.5719 -39.5719 -39.5719 -39.5719 -36.3226 -36.3226 -36.3225 -36.3225 -35.5370 -35.5370 -35.5369 -35.5369 -35.4000 -35.4000 -35.3999 -35.3999 -19.2240 -19.2240 -19.2240 -19.2240 -18.9475 -18.9475 -18.9464 -18.9464 -18.8727 -18.8727 -18.8726 -18.8726 -18.7246 -18.7246 -18.7226 -18.7226 -18.6523 -18.6523 -18.6482 -18.6482 -18.4856 -18.4856 -18.4809 -18.4809 -2.0678 -2.0678 -2.0615 -2.0615 -1.9434 -1.9434 -1.9432 -1.9432 -1.8322 -1.8322 -1.8288 -1.8288 -1.5614 -1.5614 -1.5461 -1.5461 -1.4895 -1.4895 -1.4888 -1.4888 -1.3392 -1.3392 -1.3356 -1.3356 -1.1301 -1.1301 -1.1299 -1.1299 -0.8062 -0.8062 -0.8062 -0.8062 -0.6174 -0.6174 -0.6099 -0.6099 -0.4226 -0.4226 -0.4177 -0.4177 -0.3080 -0.3080 -0.3009 -0.3009 0.2842 0.2842 0.2849 0.2849 0.3925 0.3925 0.3955 0.3955 0.4240 0.4240 0.4452 0.4452 0.5853 0.5853 0.6028 0.6028 0.7669 0.7669 0.7671 0.7671 0.8295 0.8295 0.8334 0.8334 0.8978 0.8978 0.9015 0.9015 4.6512 4.6512 4.6609 4.6609 4.7107 4.7107 4.7111 4.7111 4.7758 4.7758 4.7857 4.7857 6.9944 6.9944 6.9951 6.9951 7.2035 7.2035 7.2040 7.2040 12.3631 12.3631 12.3640 12.3640 13.1813 13.1819 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 0.8210 0.8210 0.6924 0.6924 0.0545 0.0545 0.0529 0.0529 0.0005 0.0005 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 k = 0.1667 0.1667-0.0000 ( 22608 PWs) bands (ev): -61.9462 -61.9462 -61.9462 -61.9462 -39.5802 -39.5802 -39.5768 -39.5768 -39.5737 -39.5737 -39.5702 -39.5702 -36.3225 -36.3225 -36.3224 -36.3224 -35.5368 -35.5368 -35.5368 -35.5368 -35.3999 -35.3999 -35.3998 -35.3998 -19.4032 -19.4032 -19.2965 -19.2965 -18.9035 -18.9035 -18.8320 -18.8320 -18.8018 -18.8018 -18.7853 -18.7853 -18.7507 -18.7507 -18.7181 -18.7181 -18.6862 -18.6862 -18.5549 -18.5549 -18.5453 -18.5453 -18.5088 -18.5088 -2.5473 -2.5473 -2.1998 -2.1998 -2.0026 -2.0026 -1.9163 -1.9163 -1.8354 -1.8354 -1.7807 -1.7807 -1.6588 -1.6588 -1.4923 -1.4923 -1.4216 -1.4216 -1.4061 -1.4061 -1.2516 -1.2516 -1.1580 -1.1580 -1.0970 -1.0970 -0.9639 -0.9639 -0.7827 -0.7827 -0.6210 -0.6210 -0.5476 -0.5476 -0.5237 -0.5237 -0.4538 -0.4538 -0.2297 -0.2297 -0.2201 -0.2201 -0.1791 -0.1791 0.0166 0.0166 0.0261 0.0261 0.2204 0.2204 0.3648 0.3648 0.4805 0.4805 0.5207 0.5207 0.5695 0.5695 0.6260 0.6260 0.7138 0.7138 0.7305 0.7305 0.7491 0.7491 0.8159 0.8159 0.8747 0.8747 1.1258 1.1258 4.6574 4.6574 4.6828 4.6828 4.7340 4.7340 4.7639 4.7639 4.7931 4.7931 4.8019 4.8019 6.9597 6.9597 6.9928 6.9928 7.0063 7.0063 7.1571 7.1571 10.7492 10.7492 12.5511 12.5511 12.9772 12.9772 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 0.7441 0.7441 0.3101 0.3101 0.0103 0.0103 0.0012 0.0012 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1710 ( 22584 PWs) bands (ev): -61.9462 -61.9462 -61.9462 -61.9462 -39.5796 -39.5796 -39.5781 -39.5781 -39.5723 -39.5723 -39.5708 -39.5708 -36.3224 -36.3224 -36.3224 -36.3224 -35.5368 -35.5368 -35.5368 -35.5368 -35.3999 -35.3999 -35.3999 -35.3999 -19.3818 -19.3818 -19.3236 -19.3236 -18.8948 -18.8948 -18.8633 -18.8633 -18.8006 -18.8006 -18.7933 -18.7933 -18.7065 -18.7065 -18.6976 -18.6976 -18.6774 -18.6774 -18.5961 -18.5961 -18.5568 -18.5568 -18.4948 -18.4948 -2.5454 -2.5454 -2.2059 -2.2059 -1.9759 -1.9759 -1.8571 -1.8571 -1.8409 -1.8409 -1.8048 -1.8048 -1.6181 -1.6181 -1.5693 -1.5693 -1.4651 -1.4651 -1.4092 -1.4092 -1.3403 -1.3403 -1.1587 -1.1587 -1.1194 -1.1194 -0.8677 -0.8677 -0.7877 -0.7877 -0.7016 -0.7016 -0.4786 -0.4786 -0.4576 -0.4576 -0.4406 -0.4406 -0.2792 -0.2792 -0.2587 -0.2587 -0.0487 -0.0487 0.0591 0.0591 0.1518 0.1518 0.2663 0.2663 0.3171 0.3171 0.4278 0.4278 0.4892 0.4892 0.4921 0.4921 0.5189 0.5189 0.6856 0.6856 0.7127 0.7127 0.7553 0.7553 0.7863 0.7863 0.9976 0.9976 1.1104 1.1104 4.6751 4.6751 4.6940 4.6940 4.7229 4.7229 4.7491 4.7491 4.7900 4.7900 4.8061 4.8061 6.9636 6.9636 6.9841 6.9841 6.9906 6.9906 7.1626 7.1626 11.0180 11.0180 11.7350 11.7350 13.9200 13.9200 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 0.4413 0.4413 0.1643 0.1643 0.0230 0.0230 0.0034 0.0034 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 22629 PWs) bands (ev): -61.9462 -61.9462 -61.9462 -61.9462 -39.5794 -39.5794 -39.5775 -39.5775 -39.5729 -39.5729 -39.5709 -39.5709 -36.3226 -36.3226 -36.3225 -36.3225 -35.5370 -35.5370 -35.5370 -35.5370 -35.4000 -35.4000 -35.3999 -35.3999 -19.3080 -19.3080 -19.2191 -19.2191 -18.9649 -18.9649 -18.8923 -18.8923 -18.8285 -18.8285 -18.7855 -18.7855 -18.7816 -18.7816 -18.7353 -18.7353 -18.6565 -18.6565 -18.5759 -18.5759 -18.5447 -18.5447 -18.5050 -18.5050 -2.4295 -2.4295 -2.0714 -2.0714 -1.9743 -1.9743 -1.9008 -1.9008 -1.8372 -1.8372 -1.8244 -1.8244 -1.7333 -1.7333 -1.6489 -1.6489 -1.4469 -1.4469 -1.4215 -1.4215 -1.3502 -1.3502 -1.2525 -1.2525 -1.1133 -1.1133 -0.9897 -0.9897 -0.7937 -0.7937 -0.7828 -0.7828 -0.6200 -0.6200 -0.4536 -0.4536 -0.4085 -0.4085 -0.1541 -0.1541 -0.0437 -0.0437 0.0250 0.0250 0.0762 0.0762 0.2305 0.2305 0.2760 0.2760 0.3012 0.3012 0.3649 0.3649 0.3930 0.3930 0.5423 0.5423 0.6573 0.6573 0.6709 0.6709 0.7054 0.7054 0.7927 0.7927 0.8609 0.8609 0.8711 0.8711 0.9919 0.9919 4.6626 4.6626 4.6981 4.6981 4.7142 4.7142 4.7361 4.7361 4.7576 4.7576 4.7816 4.7816 6.9945 6.9945 7.0071 7.0071 7.0097 7.0097 7.2049 7.2049 11.4614 11.4614 12.9628 12.9629 13.4141 13.4142 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 0.6648 0.6648 0.1269 0.1269 0.0426 0.0426 0.0088 0.0088 0.0018 0.0018 0.0003 0.0003 0.0000 0.0000 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 = 0.1667 0.3333 0.1710 ( 22599 PWs) bands (ev): -61.9462 -61.9462 -61.9462 -61.9462 -39.5791 -39.5791 -39.5782 -39.5782 -39.5722 -39.5722 -39.5713 -39.5713 -36.3226 -36.3226 -36.3225 -36.3225 -35.5370 -35.5370 -35.5369 -35.5369 -35.4000 -35.4000 -35.3999 -35.3999 -19.2946 -19.2946 -19.2367 -19.2367 -18.9604 -18.9604 -18.9083 -18.9083 -18.8280 -18.8280 -18.8062 -18.8062 -18.7232 -18.7232 -18.7175 -18.7175 -18.6641 -18.6641 -18.6280 -18.6280 -18.5386 -18.5386 -18.4916 -18.4916 -2.4301 -2.4301 -2.0569 -2.0569 -2.0093 -2.0093 -1.9411 -1.9411 -1.8629 -1.8629 -1.7974 -1.7974 -1.7291 -1.7291 -1.5621 -1.5621 -1.4786 -1.4786 -1.4219 -1.4219 -1.3420 -1.3420 -1.2309 -1.2309 -1.1082 -1.1082 -1.0153 -1.0153 -0.8567 -0.8567 -0.7724 -0.7724 -0.5334 -0.5334 -0.4212 -0.4212 -0.3567 -0.3567 -0.1948 -0.1948 -0.1364 -0.1364 -0.0646 -0.0646 0.0592 0.0592 0.2733 0.2733 0.3192 0.3192 0.3858 0.3858 0.3960 0.3960 0.4280 0.4280 0.4886 0.4886 0.6086 0.6086 0.6638 0.6638 0.6809 0.6809 0.7611 0.7611 0.8262 0.8262 0.9196 0.9196 1.0197 1.0197 4.6718 4.6718 4.6883 4.6883 4.7113 4.7113 4.7283 4.7283 4.7657 4.7657 4.7862 4.7862 6.9844 6.9844 6.9929 6.9929 7.0126 7.0126 7.2087 7.2087 11.7081 11.7081 12.3417 12.3417 13.6219 13.6219 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 0.5015 0.5015 0.2300 0.2300 0.0522 0.0522 0.0156 0.0156 0.0010 0.0010 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 k = 0.1667-0.5000 0.0000 ( 22632 PWs) bands (ev): -61.9462 -61.9462 -61.9462 -61.9462 -39.5785 -39.5785 -39.5785 -39.5785 -39.5719 -39.5719 -39.5719 -39.5719 -36.3226 -36.3226 -36.3226 -36.3226 -35.5370 -35.5370 -35.5370 -35.5370 -35.4000 -35.4000 -35.4000 -35.4000 -19.2051 -19.2051 -19.2051 -19.2051 -18.9734 -18.9734 -18.9734 -18.9734 -18.8286 -18.8286 -18.8286 -18.8286 -18.7605 -18.7605 -18.7605 -18.7605 -18.6154 -18.6154 -18.6154 -18.6154 -18.5183 -18.5183 -18.5183 -18.5183 -2.2029 -2.2029 -2.2029 -2.2029 -1.9480 -1.9480 -1.9480 -1.9480 -1.9363 -1.9363 -1.9363 -1.9363 -1.6151 -1.6151 -1.6151 -1.6151 -1.5342 -1.5342 -1.5342 -1.5342 -1.1709 -1.1709 -1.1709 -1.1709 -0.9802 -0.9802 -0.9802 -0.9802 -0.8652 -0.8652 -0.8652 -0.8652 -0.6610 -0.6610 -0.6610 -0.6610 -0.2644 -0.2644 -0.2644 -0.2644 -0.0379 -0.0379 -0.0379 -0.0379 0.1488 0.1488 0.1488 0.1488 0.3359 0.3359 0.3359 0.3359 0.4641 0.4641 0.4641 0.4641 0.6160 0.6160 0.6160 0.6160 0.6886 0.6886 0.6886 0.6886 0.8385 0.8385 0.8385 0.8385 0.8725 0.8725 0.8725 0.8725 4.6762 4.6762 4.6762 4.6762 4.7127 4.7127 4.7127 4.7127 4.7632 4.7632 4.7632 4.7632 7.0025 7.0025 7.0025 7.0025 7.1306 7.1306 7.1306 7.1306 12.3753 12.3753 12.3753 12.3753 14.0873 14.0887 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 0.4217 0.4217 0.4217 0.4217 0.0476 0.0476 0.0476 0.0476 0.0012 0.0012 0.0012 0.0012 0.0000 0.0000 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 = 0.1667-0.5000 0.1710 ( 22618 PWs) bands (ev): -61.9461 -61.9461 -61.9461 -61.9461 -39.5785 -39.5785 -39.5785 -39.5785 -39.5719 -39.5719 -39.5719 -39.5719 -36.3226 -36.3226 -36.3226 -36.3226 -35.5371 -35.5371 -35.5370 -35.5370 -35.4000 -35.4000 -35.4000 -35.4000 -19.2048 -19.2048 -19.2048 -19.2048 -18.9775 -18.9775 -18.9769 -18.9769 -18.8350 -18.8350 -18.8343 -18.8343 -18.7297 -18.7297 -18.7283 -18.7283 -18.6501 -18.6501 -18.6452 -18.6452 -18.5105 -18.5105 -18.5055 -18.5055 -2.2153 -2.2153 -2.2147 -2.2147 -1.9983 -1.9983 -1.9947 -1.9947 -1.9053 -1.9053 -1.9013 -1.9013 -1.6616 -1.6616 -1.6513 -1.6513 -1.3519 -1.3519 -1.3516 -1.3516 -1.2622 -1.2622 -1.2566 -1.2566 -1.0877 -1.0877 -1.0872 -1.0872 -0.7383 -0.7383 -0.7306 -0.7306 -0.5976 -0.5976 -0.5966 -0.5966 -0.3138 -0.3138 -0.3119 -0.3119 -0.2349 -0.2349 -0.2293 -0.2293 0.2784 0.2784 0.2817 0.2817 0.3809 0.3809 0.3992 0.3992 0.4205 0.4205 0.4302 0.4302 0.5901 0.5901 0.6058 0.6058 0.6853 0.6853 0.6855 0.6855 0.8244 0.8244 0.8263 0.8263 0.8906 0.8906 0.8926 0.8926 4.6670 4.6670 4.6768 4.6768 4.7044 4.7044 4.7050 4.7050 4.7700 4.7700 4.7804 4.7804 6.9894 6.9894 6.9896 6.9896 7.1348 7.1348 7.1350 7.1350 12.5786 12.5786 12.5795 12.5795 13.3399 13.3406 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 0.5891 0.5891 0.4112 0.4112 0.0839 0.0839 0.0807 0.0807 0.0007 0.0007 0.0003 0.0003 0.0000 0.0000 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 = 0.3333 0.3333-0.0000 ( 22612 PWs) bands (ev): -61.9461 -61.9461 -61.9461 -61.9461 -39.5790 -39.5790 -39.5779 -39.5779 -39.5725 -39.5725 -39.5713 -39.5713 -36.3227 -36.3227 -36.3227 -36.3227 -35.5371 -35.5371 -35.5371 -35.5371 -35.4001 -35.4001 -35.4000 -35.4000 -19.2446 -19.2446 -19.1596 -19.1596 -19.0160 -19.0160 -18.9263 -18.9263 -18.8124 -18.8124 -18.7775 -18.7775 -18.7706 -18.7706 -18.7393 -18.7393 -18.6453 -18.6453 -18.5962 -18.5962 -18.5762 -18.5762 -18.5382 -18.5382 -2.5732 -2.5732 -2.2698 -2.2698 -2.0830 -2.0830 -1.9896 -1.9896 -1.9733 -1.9733 -1.8403 -1.8403 -1.6862 -1.6862 -1.4231 -1.4231 -1.4208 -1.4208 -1.3675 -1.3675 -1.2730 -1.2730 -1.2516 -1.2516 -1.1260 -1.1260 -0.9722 -0.9722 -0.7945 -0.7945 -0.6885 -0.6885 -0.6410 -0.6410 -0.4695 -0.4695 -0.1656 -0.1656 -0.0893 -0.0893 0.0439 0.0439 0.1015 0.1015 0.1159 0.1159 0.1714 0.1714 0.2843 0.2843 0.2964 0.2964 0.3461 0.3461 0.4449 0.4449 0.5325 0.5325 0.5952 0.5952 0.6836 0.6836 0.7029 0.7029 0.7787 0.7787 0.8389 0.8389 0.8564 0.8564 0.9208 0.9208 4.6807 4.6807 4.6869 4.6869 4.7048 4.7048 4.7113 4.7113 4.7546 4.7546 4.7817 4.7817 6.9294 6.9294 6.9866 6.9866 7.0010 7.0010 7.1277 7.1277 12.1142 12.1142 13.5329 13.5329 13.5394 13.5394 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 0.3436 0.3436 0.2494 0.2494 0.0815 0.0815 0.0523 0.0523 0.0023 0.0023 0.0003 0.0003 0.0000 0.0000 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 = 0.3333 0.3333 0.1710 ( 22611 PWs) bands (ev): -61.9461 -61.9461 -61.9461 -61.9461 -39.5788 -39.5788 -39.5782 -39.5782 -39.5721 -39.5721 -39.5715 -39.5715 -36.3227 -36.3227 -36.3227 -36.3227 -35.5371 -35.5371 -35.5371 -35.5371 -35.4001 -35.4001 -35.4000 -35.4000 -19.2389 -19.2389 -19.1667 -19.1667 -19.0160 -19.0160 -18.9350 -18.9350 -18.8198 -18.8198 -18.7821 -18.7821 -18.7327 -18.7327 -18.7273 -18.7273 -18.6488 -18.6488 -18.6320 -18.6320 -18.5813 -18.5813 -18.5216 -18.5216 -2.5722 -2.5722 -2.2830 -2.2830 -2.0316 -2.0316 -1.9638 -1.9638 -1.8978 -1.8978 -1.8464 -1.8464 -1.7090 -1.7090 -1.6396 -1.6396 -1.5553 -1.5553 -1.3265 -1.3265 -1.3043 -1.3043 -1.2132 -1.2132 -1.0889 -1.0889 -0.9428 -0.9428 -0.7231 -0.7231 -0.5758 -0.5758 -0.5373 -0.5373 -0.4434 -0.4434 -0.2160 -0.2160 -0.1334 -0.1334 -0.0198 -0.0198 0.0785 0.0785 0.0912 0.0912 0.2038 0.2038 0.2608 0.2608 0.3498 0.3498 0.3740 0.3740 0.3926 0.3926 0.5666 0.5666 0.5772 0.5772 0.6473 0.6473 0.7137 0.7137 0.7766 0.7766 0.8080 0.8080 0.8250 0.8250 0.9686 0.9686 4.6786 4.6786 4.6825 4.6825 4.7030 4.7030 4.7191 4.7191 4.7625 4.7625 4.7803 4.7803 6.9322 6.9322 6.9794 6.9794 6.9864 6.9864 7.1333 7.1333 12.3379 12.3379 12.9108 12.9108 13.7591 13.7591 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 0.3797 0.3797 0.3145 0.3145 0.0919 0.0919 0.0301 0.0301 0.0013 0.0013 0.0003 0.0003 0.0000 0.0000 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 = 0.3333-0.5000 0.0000 ( 22608 PWs) bands (ev): -61.9461 -61.9461 -61.9461 -61.9461 -39.5784 -39.5784 -39.5784 -39.5784 -39.5719 -39.5719 -39.5719 -39.5719 -36.3228 -36.3228 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12.9299 12.9299 12.9299 14.4151 14.4154 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 0.5584 0.5584 0.5584 0.5584 0.0646 0.0646 0.0646 0.0646 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 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 = 0.3333-0.5000 0.1710 ( 22612 PWs) bands (ev): -61.9461 -61.9461 -61.9461 -61.9461 -39.5785 -39.5785 -39.5785 -39.5785 -39.5718 -39.5718 -39.5718 -39.5718 -36.3228 -36.3228 -36.3228 -36.3228 -35.5372 -35.5372 -35.5372 -35.5372 -35.4001 -35.4001 -35.4001 -35.4001 -19.1746 -19.1746 -19.1746 -19.1746 -18.9793 -18.9793 -18.9791 -18.9791 -18.8120 -18.8120 -18.8113 -18.8113 -18.7374 -18.7374 -18.7367 -18.7367 -18.6418 -18.6418 -18.6366 -18.6366 -18.5631 -18.5631 -18.5581 -18.5581 -2.5197 -2.5197 -2.5193 -2.5193 -2.0235 -2.0235 -2.0235 -2.0235 -1.8743 -1.8743 -1.8734 -1.8734 -1.7096 -1.7096 -1.7068 -1.7068 -1.4920 -1.4920 -1.4901 -1.4901 -1.1734 -1.1734 -1.1660 -1.1660 -0.8588 -0.8588 -0.8548 -0.8548 -0.6384 -0.6384 -0.6359 -0.6359 -0.5430 -0.5430 -0.5349 -0.5349 -0.2156 -0.2156 -0.2092 -0.2092 0.0485 0.0485 0.0508 0.0508 0.1674 0.1674 0.1688 0.1688 0.2689 0.2689 0.2836 0.2836 0.4686 0.4686 0.4734 0.4734 0.5733 0.5733 0.5759 0.5759 0.6516 0.6516 0.6533 0.6533 0.8063 0.8063 0.8119 0.8119 0.8588 0.8588 0.8671 0.8671 4.6654 4.6654 4.6689 4.6689 4.7089 4.7089 4.7121 4.7121 4.7729 4.7729 4.7801 4.7801 6.9710 6.9710 6.9729 6.9729 7.0016 7.0016 7.0035 7.0035 13.1273 13.1273 13.1282 13.1282 13.7351 13.7358 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 0.6179 0.6179 0.5541 0.5541 0.0620 0.0620 0.0495 0.0495 0.0006 0.0006 0.0004 0.0004 0.0000 0.0000 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 ( 22608 PWs) bands (ev): -61.9461 -61.9461 -61.9461 -61.9461 -39.5784 -39.5784 -39.5784 -39.5784 -39.5719 -39.5719 -39.5719 -39.5719 -36.3228 -36.3228 -36.3228 -36.3228 -35.5373 -35.5373 -35.5373 -35.5373 -35.4001 -35.4001 -35.4001 -35.4001 -19.1680 -19.1680 -19.1680 -19.1680 -18.9454 -18.9454 -18.9454 -18.9454 -18.8253 -18.8253 -18.8253 -18.8253 -18.7498 -18.7498 -18.7498 -18.7498 -18.6258 -18.6258 -18.6258 -18.6258 -18.5886 -18.5886 -18.5886 -18.5886 -2.6387 -2.6387 -2.6387 -2.6387 -2.1673 -2.1673 -2.1673 -2.1673 -1.8642 -1.8642 -1.8642 -1.8642 -1.4960 -1.4960 -1.4960 -1.4960 -1.2987 -1.2987 -1.2987 -1.2987 -1.2949 -1.2949 -1.2949 -1.2949 -0.9253 -0.9253 -0.9253 -0.9253 -0.7394 -0.7394 -0.7394 -0.7394 -0.4383 -0.4383 -0.4383 -0.4383 -0.2987 -0.2987 -0.2987 -0.2987 0.1639 0.1639 0.1639 0.1639 0.2656 0.2656 0.2656 0.2656 0.2891 0.2891 0.2891 0.2891 0.4439 0.4439 0.4439 0.4439 0.6293 0.6293 0.6293 0.6293 0.6699 0.6699 0.6699 0.6699 0.7309 0.7309 0.7309 0.7309 0.8533 0.8533 0.8533 0.8533 4.6499 4.6499 4.6499 4.6499 4.7145 4.7145 4.7145 4.7145 4.7828 4.7828 4.7828 4.7828 6.9206 6.9206 6.9206 6.9206 6.9832 6.9832 6.9832 6.9832 13.3260 13.3260 13.3260 13.3260 14.7920 14.7927 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 0.8343 0.8343 0.8343 0.8343 0.0419 0.0419 0.0419 0.0419 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 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 0.1710 ( 22656 PWs) bands (ev): -61.9461 -61.9461 -61.9461 -61.9461 -39.5785 -39.5785 -39.5785 -39.5785 -39.5718 -39.5718 -39.5718 -39.5718 -36.3228 -36.3228 -36.3228 -36.3228 -35.5373 -35.5373 -35.5373 -35.5373 -35.4001 -35.4001 -35.4001 -35.4001 -19.1673 -19.1673 -19.1673 -19.1673 -18.9467 -18.9467 -18.9467 -18.9467 -18.8327 -18.8327 -18.8327 -18.8327 -18.7378 -18.7378 -18.7378 -18.7378 -18.6253 -18.6253 -18.6253 -18.6253 -18.5931 -18.5931 -18.5931 -18.5931 -2.6344 -2.6344 -2.6344 -2.6344 -2.0474 -2.0474 -2.0474 -2.0474 -1.8870 -1.8870 -1.8870 -1.8870 -1.7028 -1.7028 -1.7028 -1.7028 -1.5193 -1.5193 -1.5193 -1.5193 -1.1047 -1.1047 -1.1047 -1.1047 -0.8430 -0.8430 -0.8430 -0.8430 -0.5869 -0.5869 -0.5869 -0.5869 -0.4382 -0.4382 -0.4382 -0.4382 -0.2334 -0.2334 -0.2334 -0.2334 0.1037 0.1037 0.1037 0.1037 0.1576 0.1576 0.1576 0.1576 0.2603 0.2603 0.2603 0.2603 0.4804 0.4804 0.4804 0.4804 0.6201 0.6201 0.6201 0.6201 0.6749 0.6749 0.6749 0.6749 0.6966 0.6966 0.6966 0.6966 0.8825 0.8825 0.8825 0.8825 4.6528 4.6528 4.6528 4.6528 4.7169 4.7169 4.7169 4.7169 4.7830 4.7830 4.7830 4.7830 6.9224 6.9224 6.9224 6.9224 6.9761 6.9761 6.9761 6.9761 13.5310 13.5310 13.5310 13.5310 14.0707 14.0707 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 0.8022 0.8022 0.8022 0.8022 0.0354 0.0354 0.0354 0.0354 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 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 4.6719 ev ! total energy = -936.96474797 Ry Harris-Foulkes estimate = -936.96474797 Ry estimated scf accuracy < 9.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -506.53525448 Ry hartree contribution = 304.72979924 Ry xc contribution = -170.26797100 Ry ewald contribution = -564.88833946 Ry smearing contrib. (-TS) = -0.00298227 Ry convergence has been achieved in 14 iterations Writing output data file Li2VF6.save init_run : 8.60s CPU 8.83s WALL ( 1 calls) electrons : 284.86s CPU 298.95s WALL ( 1 calls) Called by init_run: wfcinit : 7.82s CPU 7.91s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 240.56s CPU 251.86s WALL ( 14 calls) sum_band : 41.44s CPU 42.82s WALL ( 14 calls) v_of_rho : 0.22s CPU 0.23s WALL ( 15 calls) v_h : 0.01s CPU 0.02s WALL ( 15 calls) v_xc : 0.21s CPU 0.21s WALL ( 15 calls) newd : 2.38s CPU 3.77s WALL ( 15 calls) mix_rho : 0.22s CPU 0.23s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.11s CPU 1.17s WALL ( 580 calls) cegterg : 229.94s CPU 240.77s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.35s WALL ( 280 calls) addusdens : 1.95s CPU 3.07s WALL ( 14 calls) Called by *egterg: h_psi : 159.72s CPU 160.72s WALL ( 973 calls) s_psi : 12.87s CPU 12.80s WALL ( 973 calls) g_psi : 0.50s CPU 0.52s WALL ( 673 calls) cdiaghg : 24.40s CPU 24.81s WALL ( 953 calls) cegterg:over : 12.98s CPU 12.98s WALL ( 673 calls) cegterg:upda : 12.40s CPU 12.32s WALL ( 673 calls) cegterg:last : 5.25s CPU 5.26s WALL ( 280 calls) cdiaghg:chol : 1.51s CPU 1.54s WALL ( 953 calls) cdiaghg:inve : 1.12s CPU 1.19s WALL ( 953 calls) cdiaghg:para : 2.06s CPU 2.14s WALL ( 1906 calls) Called by h_psi: h_psi:vloc : 132.16s CPU 133.08s WALL ( 973 calls) h_psi:vnl : 25.84s CPU 25.93s WALL ( 973 calls) add_vuspsi : 12.33s CPU 12.39s WALL ( 973 calls) General routines calbec : 19.25s CPU 19.23s WALL ( 1253 calls) fft : 0.49s CPU 0.51s WALL ( 449 calls) ffts : 0.08s CPU 0.07s WALL ( 116 calls) fftw : 149.95s CPU 150.98s WALL ( 459416 calls) interpolate : 0.18s CPU 0.20s WALL ( 116 calls) Parallel routines fft_scatter : 42.55s CPU 43.12s WALL ( 459981 calls) PWSCF : 5m 3.50s CPU 5m20.40s WALL This run was terminated on: 18: 6:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=