Program PWSCF v.5.4.0 starts on 22Mar2017 at 6:15:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 21 6 2405 1195 176 Max 34 22 7 2414 1217 186 Sum 2417 1533 437 173443 86865 13161 bravais-lattice index = 14 lattice parameter (alat) = 9.7888 a.u. unit-cell volume = 1819.7934 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 9.788781 celldm(2)= 1.000000 celldm(3)= 1.940154 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 1.940154 ) 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 0.515423 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) K 9.00 39.09830 K( 1.00) F 7.00 18.99840 F( 1.00) 8 Sym. Ops. (no inversion) found ( 4 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 [1,1,0] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9700772 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9700772 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9700772 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9700772 ) isym = 7 inv. 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 inv. 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 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 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 [1,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,1,0] 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 0.1718076), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1718076), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1718076), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1718076), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1718076), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1718076), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1718076), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1718076), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1718076), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1718076), 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: 173443 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 86865 G-vectors FFT dimensions: ( 45, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 330, 154) NL pseudopotentials 0.77 Mb ( 165, 304) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2414) G-vector shells 0.01 Mb ( 1224) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.10 Mb ( 330, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.43 Mb ( 304, 2, 154) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 127.95969, renormalised to 128.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 27.8 secs total energy = -936.71430043 Ry Harris-Foulkes estimate = -940.71994797 Ry estimated scf accuracy < 4.95593225 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-03, avg # of iterations = 2.4 total cpu time spent up to now is 48.4 secs total energy = -930.38573758 Ry Harris-Foulkes estimate = -946.80434510 Ry estimated scf accuracy < 63.53890974 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-03, avg # of iterations = 2.0 total cpu time spent up to now is 67.3 secs total energy = -939.62778453 Ry Harris-Foulkes estimate = -939.88335510 Ry estimated scf accuracy < 1.30310542 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 1.1 total cpu time spent up to now is 82.3 secs total energy = -939.54398699 Ry Harris-Foulkes estimate = -939.67065980 Ry estimated scf accuracy < 0.69552074 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-04, avg # of iterations = 1.0 total cpu time spent up to now is 96.9 secs total energy = -939.49549676 Ry Harris-Foulkes estimate = -939.56734077 Ry estimated scf accuracy < 0.26304722 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 1.1 total cpu time spent up to now is 110.0 secs total energy = -939.50532949 Ry Harris-Foulkes estimate = -939.51574845 Ry estimated scf accuracy < 0.02755546 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 3.1 total cpu time spent up to now is 127.2 secs total energy = -939.51012644 Ry Harris-Foulkes estimate = -939.51022223 Ry estimated scf accuracy < 0.00030776 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-07, avg # of iterations = 3.6 total cpu time spent up to now is 150.4 secs total energy = -939.51022237 Ry Harris-Foulkes estimate = -939.51022908 Ry estimated scf accuracy < 0.00001936 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.0 total cpu time spent up to now is 167.4 secs total energy = -939.51022579 Ry Harris-Foulkes estimate = -939.51022612 Ry estimated scf accuracy < 0.00000073 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-10, avg # of iterations = 2.0 total cpu time spent up to now is 184.5 secs total energy = -939.51022593 Ry Harris-Foulkes estimate = -939.51022593 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-11, avg # of iterations = 3.0 total cpu time spent up to now is 205.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10851 PWs) bands (ev): -55.1957 -55.1957 -55.1954 -55.1954 -32.5478 -32.5478 -32.5475 -32.5475 -30.4338 -30.4338 -30.4329 -30.4329 -30.3786 -30.3786 -30.3783 -30.3783 -24.4717 -24.4717 -24.4685 -24.4685 -19.7536 -19.7536 -19.7231 -19.7231 -19.4796 -19.4796 -19.4791 -19.4791 -19.4466 -19.4466 -19.4075 -19.4075 -19.3098 -19.3098 -19.3090 -19.3090 -19.1751 -19.1751 -19.1697 -19.1697 -18.9686 -18.9686 -18.9674 -18.9674 -8.1972 -8.1972 -8.1855 -8.1855 -7.9616 -7.9616 -7.9442 -7.9442 -7.9049 -7.9049 -7.9019 -7.9019 -2.6013 -2.6013 -2.6007 -2.6007 -2.4001 -2.4001 -2.3936 -2.3936 -2.3249 -2.3249 -2.2837 -2.2837 -2.2214 -2.2214 -2.1592 -2.1592 -1.9659 -1.9659 -1.9617 -1.9617 -1.8158 -1.8158 -1.5209 -1.5209 -1.4938 -1.4938 -1.2652 -1.2652 -1.0439 -1.0439 -1.0078 -1.0078 -0.8577 -0.8577 -0.8174 -0.8174 -0.7900 -0.7900 -0.7634 -0.7634 -0.6145 -0.6145 -0.5781 -0.5781 -0.5665 -0.5665 -0.5652 -0.5652 -0.5340 -0.5340 -0.3762 -0.3762 -0.3695 -0.3695 -0.3346 -0.3346 -0.0972 -0.0972 -0.0800 -0.0800 0.0396 0.0396 0.0456 0.0456 0.3457 0.3457 0.3795 0.3795 0.3868 0.3868 0.4735 0.4735 3.3913 3.3913 3.4409 3.4409 3.7375 3.7375 3.7423 3.7423 3.8696 3.8696 3.9052 3.9052 5.6711 5.6711 5.6723 5.6723 5.8519 5.8519 5.9095 5.9095 7.4883 7.4883 9.2011 9.2011 9.6928 9.6928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1718 ( 10847 PWs) bands (ev): -55.1956 -55.1956 -55.1955 -55.1955 -32.5477 -32.5477 -32.5476 -32.5476 -30.4336 -30.4336 -30.4331 -30.4331 -30.3785 -30.3785 -30.3784 -30.3784 -24.4709 -24.4709 -24.4693 -24.4693 -19.7466 -19.7466 -19.7313 -19.7313 -19.4794 -19.4794 -19.4792 -19.4792 -19.4364 -19.4364 -19.4169 -19.4169 -19.3096 -19.3096 -19.3092 -19.3092 -19.1736 -19.1736 -19.1709 -19.1709 -18.9683 -18.9683 -18.9677 -18.9677 -8.1942 -8.1942 -8.1884 -8.1884 -7.9573 -7.9573 -7.9485 -7.9485 -7.9042 -7.9042 -7.9027 -7.9027 -2.6003 -2.6003 -2.6001 -2.6001 -2.3984 -2.3984 -2.3952 -2.3952 -2.3218 -2.3218 -2.3012 -2.3012 -2.2055 -2.2055 -2.1771 -2.1771 -1.9679 -1.9679 -1.9657 -1.9657 -1.7177 -1.7177 -1.5428 -1.5428 -1.4962 -1.4962 -1.3985 -1.3985 -1.0038 -1.0038 -0.9714 -0.9714 -0.9007 -0.9007 -0.8669 -0.8669 -0.7964 -0.7964 -0.6985 -0.6985 -0.6051 -0.6051 -0.5503 -0.5503 -0.5351 -0.5351 -0.5271 -0.5271 -0.4912 -0.4912 -0.4041 -0.4041 -0.4002 -0.4002 -0.3735 -0.3735 -0.1069 -0.1069 -0.0986 -0.0986 0.0595 0.0595 0.0633 0.0633 0.3666 0.3666 0.3789 0.3789 0.3827 0.3827 0.4304 0.4304 3.4032 3.4032 3.4280 3.4280 3.7388 3.7388 3.7412 3.7412 3.8781 3.8781 3.8959 3.8959 5.6713 5.6713 5.6719 5.6719 5.8709 5.8709 5.8991 5.8991 7.7325 7.7325 8.4143 8.4143 10.5913 10.5913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10836 PWs) bands (ev): -55.1956 -55.1956 -55.1954 -55.1954 -32.5479 -32.5478 -32.5476 -32.5475 -30.4339 -30.4337 -30.4330 -30.4328 -30.3788 -30.3787 -30.3784 -30.3784 -24.4711 -24.4711 -24.4682 -24.4682 -19.7429 -19.7427 -19.7070 -19.7065 -19.5051 -19.4999 -19.4950 -19.4875 -19.4396 -19.4373 -19.3969 -19.3881 -19.3226 -19.3210 -19.3086 -19.3027 -19.1734 -19.1729 -19.1702 -19.1699 -18.9760 -18.9741 -18.9729 -18.9710 -8.1973 -8.1943 -8.1909 -8.1837 -7.9602 -7.9600 -7.9464 -7.9464 -7.9083 -7.9053 -7.9014 -7.8998 -2.5506 -2.5499 -2.5405 -2.5402 -2.4751 -2.4743 -2.4601 -2.4591 -2.2620 -2.2616 -2.2390 -2.2387 -2.1763 -2.1756 -2.1195 -2.1183 -2.0220 -2.0130 -1.9637 -1.9607 -1.7948 -1.7871 -1.4741 -1.4687 -1.4328 -1.4263 -1.3079 -1.3060 -1.1166 -1.1154 -1.0261 -1.0184 -0.9657 -0.9639 -0.8517 -0.8487 -0.8013 -0.7963 -0.7869 -0.7817 -0.6572 -0.6564 -0.6076 -0.6014 -0.5314 -0.5264 -0.5156 -0.4985 -0.4541 -0.4479 -0.3798 -0.3794 -0.3656 -0.3650 -0.3245 -0.3187 -0.1057 -0.1053 -0.0928 -0.0922 -0.0057 -0.0034 0.0016 0.0031 0.3459 0.3487 0.3589 0.3606 0.3868 0.3910 0.4567 0.4581 3.3872 3.3940 3.4383 3.4445 3.7278 3.7371 3.7375 3.7391 3.8687 3.8753 3.9067 3.9088 5.6321 5.6344 5.6438 5.6454 5.8925 5.8948 5.9497 5.9509 7.7298 7.7305 9.3495 9.3506 9.8636 9.8652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1718 ( 10843 PWs) bands (ev): -55.1956 -55.1956 -55.1955 -55.1955 -32.5478 -32.5477 -32.5477 -32.5476 -30.4337 -30.4335 -30.4332 -30.4331 -30.3787 -30.3787 -30.3785 -30.3785 -24.4704 -24.4704 -24.4690 -24.4689 -19.7347 -19.7344 -19.7168 -19.7164 -19.5032 -19.4999 -19.4948 -19.4905 -19.4291 -19.4256 -19.4054 -19.3989 -19.3216 -19.3207 -19.3073 -19.3044 -19.1725 -19.1721 -19.1709 -19.1706 -18.9755 -18.9745 -18.9725 -18.9715 -8.1957 -8.1928 -8.1913 -8.1863 -7.9568 -7.9566 -7.9499 -7.9498 -7.9075 -7.9060 -7.9010 -7.9002 -2.5487 -2.5480 -2.5439 -2.5434 -2.4696 -2.4691 -2.4609 -2.4603 -2.2617 -2.2614 -2.2490 -2.2487 -2.1656 -2.1642 -2.1419 -2.1398 -1.9953 -1.9897 -1.9738 -1.9706 -1.7230 -1.7178 -1.5404 -1.5364 -1.4434 -1.4365 -1.3688 -1.3626 -1.0784 -1.0777 -1.0082 -1.0072 -0.9845 -0.9790 -0.9040 -0.9014 -0.7829 -0.7806 -0.6888 -0.6870 -0.6649 -0.6619 -0.6102 -0.6096 -0.4974 -0.4964 -0.4769 -0.4656 -0.4525 -0.4488 -0.4112 -0.4083 -0.3775 -0.3765 -0.3550 -0.3508 -0.1164 -0.1151 -0.1065 -0.1057 0.0095 0.0098 0.0144 0.0148 0.3468 0.3502 0.3545 0.3578 0.3978 0.4001 0.4325 0.4339 3.3997 3.4061 3.4257 3.4318 3.7305 3.7351 3.7379 3.7388 3.8783 3.8824 3.8987 3.8990 5.6338 5.6359 5.6396 5.6413 5.9103 5.9124 5.9384 5.9400 7.9645 7.9648 8.6152 8.6155 10.6817 10.6868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10832 PWs) bands (ev): -55.1955 -55.1955 -55.1955 -55.1955 -32.5480 -32.5479 -32.5477 -32.5476 -30.4340 -30.4338 -30.4331 -30.4329 -30.3791 -30.3790 -30.3787 -30.3787 -24.4699 -24.4699 -24.4677 -24.4677 -19.7162 -19.7149 -19.6671 -19.6643 -19.5511 -19.5440 -19.5337 -19.5227 -19.4148 -19.4092 -19.3693 -19.3548 -19.3418 -19.3347 -19.3191 -19.3061 -19.1764 -19.1756 -19.1740 -19.1726 -18.9868 -18.9850 -18.9816 -18.9797 -8.1954 -8.1946 -8.1905 -8.1872 -7.9574 -7.9571 -7.9497 -7.9492 -7.9138 -7.9050 -7.9022 -7.8984 -2.6333 -2.6332 -2.5629 -2.5618 -2.3947 -2.3937 -2.3866 -2.3862 -2.1532 -2.1531 -2.1474 -2.1458 -2.1312 -2.1262 -2.0811 -2.0807 -1.9931 -1.9920 -1.9337 -1.9321 -1.7418 -1.7404 -1.4357 -1.4352 -1.3636 -1.3622 -1.3209 -1.3179 -1.2477 -1.2329 -1.1894 -1.1834 -1.0845 -1.0835 -0.9250 -0.9218 -0.8640 -0.8482 -0.8321 -0.8244 -0.7517 -0.7510 -0.6086 -0.6049 -0.5111 -0.5084 -0.4166 -0.4030 -0.3993 -0.3979 -0.3629 -0.3615 -0.3566 -0.3528 -0.3103 -0.2971 -0.1656 -0.1564 -0.1013 -0.0981 -0.0535 -0.0529 -0.0211 -0.0211 0.3137 0.3164 0.3853 0.3859 0.3975 0.4001 0.4069 0.4078 3.3849 3.3916 3.4374 3.4435 3.7175 3.7260 3.7276 3.7298 3.8729 3.8798 3.9130 3.9145 5.5613 5.5632 5.5940 5.5952 5.9717 5.9736 6.0266 6.0275 8.3683 8.3698 9.7265 9.7276 10.3237 10.3263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1718 ( 10844 PWs) bands (ev): -55.1956 -55.1956 -55.1955 -55.1955 -32.5479 -32.5478 -32.5478 -32.5477 -30.4338 -30.4336 -30.4333 -30.4331 -30.3790 -30.3790 -30.3788 -30.3788 -24.4694 -24.4694 -24.4683 -24.4683 -19.7051 -19.7036 -19.6808 -19.6785 -19.5472 -19.5402 -19.5376 -19.5288 -19.4026 -19.3960 -19.3767 -19.3659 -19.3381 -19.3337 -19.3182 -19.3108 -19.1760 -19.1753 -19.1742 -19.1733 -18.9857 -18.9843 -18.9822 -18.9808 -8.1949 -8.1945 -8.1901 -8.1884 -7.9556 -7.9554 -7.9516 -7.9513 -7.9107 -7.9053 -7.9029 -7.9000 -2.6134 -2.6130 -2.5778 -2.5770 -2.3926 -2.3917 -2.3880 -2.3874 -2.1543 -2.1524 -2.1493 -2.1489 -2.1131 -2.1099 -2.0946 -2.0931 -1.9842 -1.9832 -1.9548 -1.9544 -1.6942 -1.6926 -1.5409 -1.5384 -1.3921 -1.3913 -1.3047 -1.3044 -1.2233 -1.2109 -1.1852 -1.1761 -1.0342 -1.0338 -0.9579 -0.9552 -0.8181 -0.8162 -0.7692 -0.7688 -0.7614 -0.7584 -0.6444 -0.6388 -0.4918 -0.4913 -0.4410 -0.4394 -0.4045 -0.3922 -0.3737 -0.3724 -0.3518 -0.3505 -0.3342 -0.3233 -0.1411 -0.1342 -0.1063 -0.1018 -0.0407 -0.0407 -0.0261 -0.0260 0.3259 0.3285 0.3591 0.3614 0.4014 0.4024 0.4079 0.4099 3.3982 3.4045 3.4250 3.4310 3.7202 3.7244 3.7283 3.7294 3.8833 3.8877 3.9047 3.9049 5.5670 5.5688 5.5832 5.5847 5.9871 5.9888 6.0144 6.0156 8.5744 8.5753 9.1385 9.1385 10.7055 10.7122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10858 PWs) bands (ev): -55.1957 -55.1957 -55.1955 -55.1955 -32.5480 -32.5480 -32.5477 -32.5477 -30.4339 -30.4339 -30.4330 -30.4330 -30.3792 -30.3792 -30.3789 -30.3789 -24.4693 -24.4693 -24.4675 -24.4675 -19.6961 -19.6961 -19.6332 -19.6332 -19.5749 -19.5749 -19.5585 -19.5585 -19.3900 -19.3900 -19.3552 -19.3552 -19.3380 -19.3380 -19.3224 -19.3224 -19.1816 -19.1816 -19.1761 -19.1761 -18.9902 -18.9902 -18.9845 -18.9845 -8.1944 -8.1944 -8.1898 -8.1898 -7.9566 -7.9566 -7.9498 -7.9498 -7.9124 -7.9124 -7.8990 -7.8990 -2.6936 -2.6936 -2.6014 -2.6014 -2.3143 -2.3143 -2.3090 -2.3090 -2.1329 -2.1329 -2.0978 -2.0978 -2.0653 -2.0653 -2.0192 -2.0192 -2.0045 -2.0045 -1.9336 -1.9336 -1.6559 -1.6559 -1.5216 -1.5216 -1.3355 -1.3355 -1.3325 -1.3325 -1.2233 -1.2233 -1.1656 -1.1656 -1.1378 -1.1378 -1.0451 -1.0451 -0.9509 -0.9509 -0.8906 -0.8906 -0.8364 -0.8364 -0.6244 -0.6244 -0.5250 -0.5250 -0.3944 -0.3944 -0.3570 -0.3570 -0.3216 -0.3216 -0.3142 -0.3142 -0.3032 -0.3032 -0.1642 -0.1642 -0.0860 -0.0860 -0.0605 -0.0605 -0.0260 -0.0260 0.3327 0.3327 0.3439 0.3439 0.3879 0.3879 0.4118 0.4118 3.3872 3.3872 3.4391 3.4391 3.7179 3.7179 3.7210 3.7210 3.8783 3.8783 3.9172 3.9172 5.5285 5.5285 5.5705 5.5705 6.0112 6.0112 6.0640 6.0640 8.9725 8.9725 9.8660 9.8660 9.9984 9.9984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1718 ( 10840 PWs) bands (ev): -55.1956 -55.1956 -55.1954 -55.1954 -32.5479 -32.5479 -32.5478 -32.5478 -30.4337 -30.4337 -30.4332 -30.4332 -30.3791 -30.3791 -30.3789 -30.3789 -24.4688 -24.4688 -24.4679 -24.4679 -19.6824 -19.6824 -19.6514 -19.6514 -19.5710 -19.5710 -19.5628 -19.5628 -19.3749 -19.3749 -19.3558 -19.3558 -19.3395 -19.3395 -19.3301 -19.3301 -19.1803 -19.1803 -19.1776 -19.1776 -18.9888 -18.9888 -18.9859 -18.9859 -8.1933 -8.1933 -8.1910 -8.1910 -7.9550 -7.9550 -7.9516 -7.9516 -7.9089 -7.9089 -7.9022 -7.9022 -2.6673 -2.6673 -2.6204 -2.6204 -2.3124 -2.3124 -2.3097 -2.3097 -2.1055 -2.1055 -2.0821 -2.0821 -2.0494 -2.0494 -2.0395 -2.0395 -2.0284 -2.0284 -1.9827 -1.9827 -1.6132 -1.6132 -1.4883 -1.4883 -1.4770 -1.4770 -1.3863 -1.3863 -1.1247 -1.1247 -1.1193 -1.1193 -1.0906 -1.0906 -1.0266 -1.0266 -0.9660 -0.9660 -0.9427 -0.9427 -0.7800 -0.7800 -0.6611 -0.6611 -0.4858 -0.4858 -0.4056 -0.4056 -0.4045 -0.4045 -0.3748 -0.3748 -0.3059 -0.3059 -0.2989 -0.2989 -0.1248 -0.1248 -0.0820 -0.0820 -0.0483 -0.0483 -0.0323 -0.0323 0.3414 0.3414 0.3593 0.3593 0.3721 0.3721 0.3951 0.3951 3.4007 3.4007 3.4266 3.4266 3.7192 3.7192 3.7207 3.7207 3.8885 3.8885 3.9079 3.9079 5.5363 5.5363 5.5573 5.5573 6.0253 6.0253 6.0517 6.0517 9.1326 9.1326 9.5772 9.5772 10.0832 10.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10871 PWs) bands (ev): -55.1957 -55.1957 -55.1955 -55.1955 -32.5480 -32.5478 -32.5477 -32.5475 -30.4340 -30.4338 -30.4331 -30.4328 -30.3789 -30.3789 -30.3786 -30.3786 -24.4706 -24.4706 -24.4679 -24.4679 -19.7314 -19.7313 -19.6913 -19.6913 -19.5314 -19.5203 -19.4885 -19.4874 -19.4536 -19.4354 -19.3817 -19.3807 -19.3303 -19.3300 -19.3129 -19.2872 -19.1800 -19.1798 -19.1702 -19.1702 -18.9893 -18.9890 -18.9656 -18.9600 -8.1978 -8.1938 -8.1921 -8.1838 -7.9597 -7.9592 -7.9482 -7.9473 -7.9116 -7.9055 -7.9000 -7.9000 -2.5722 -2.5712 -2.5538 -2.5518 -2.5143 -2.5137 -2.3951 -2.3944 -2.2186 -2.2165 -2.1724 -2.1723 -2.1536 -2.1504 -2.0666 -2.0570 -2.0505 -2.0480 -1.9470 -1.9416 -1.8224 -1.8129 -1.4901 -1.4703 -1.3726 -1.3700 -1.3669 -1.3597 -1.1519 -1.1485 -1.0712 -1.0710 -1.0138 -0.9997 -0.9538 -0.9440 -0.8038 -0.7828 -0.7677 -0.7550 -0.6412 -0.6355 -0.5969 -0.5900 -0.5194 -0.5122 -0.4683 -0.4652 -0.4276 -0.4251 -0.3795 -0.3771 -0.3535 -0.3498 -0.3059 -0.2984 -0.1116 -0.1111 -0.1073 -0.0932 -0.0577 -0.0550 -0.0309 -0.0225 0.3206 0.3237 0.3604 0.3668 0.3978 0.4027 0.4433 0.4455 3.3858 3.3961 3.4380 3.4466 3.7261 3.7338 3.7361 3.7377 3.8655 3.8754 3.9100 3.9126 5.5957 5.5989 5.6267 5.6292 5.8845 5.8877 5.9906 5.9926 7.9595 7.9603 9.4987 9.5003 10.0196 10.0210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1718 ( 10867 PWs) bands (ev): -55.1956 -55.1956 -55.1956 -55.1956 -32.5479 -32.5478 -32.5477 -32.5476 -30.4338 -30.4335 -30.4333 -30.4330 -30.3789 -30.3788 -30.3787 -30.3786 -24.4699 -24.4699 -24.4686 -24.4686 -19.7226 -19.7225 -19.7019 -19.7019 -19.5315 -19.5204 -19.4895 -19.4884 -19.4486 -19.4263 -19.3859 -19.3823 -19.3332 -19.3310 -19.3115 -19.2875 -19.1799 -19.1797 -19.1702 -19.1702 -18.9893 -18.9890 -18.9656 -18.9600 -8.1971 -8.1946 -8.1910 -8.1847 -7.9589 -7.9556 -7.9516 -7.9485 -7.9100 -7.9069 -7.9016 -7.8984 -2.5689 -2.5672 -2.5491 -2.5474 -2.5178 -2.5175 -2.3949 -2.3945 -2.2288 -2.2271 -2.1764 -2.1751 -2.1689 -2.1633 -2.0597 -2.0567 -2.0270 -2.0207 -1.9620 -1.9551 -1.7477 -1.7415 -1.5628 -1.5561 -1.4469 -1.4300 -1.3266 -1.3219 -1.1509 -1.1481 -1.0660 -1.0584 -1.0364 -1.0246 -0.9297 -0.9075 -0.7842 -0.7666 -0.7253 -0.7170 -0.6649 -0.6550 -0.5712 -0.5700 -0.5000 -0.4935 -0.4633 -0.4539 -0.4299 -0.4283 -0.4053 -0.3975 -0.3639 -0.3619 -0.3277 -0.3188 -0.1268 -0.1237 -0.1129 -0.1025 -0.0424 -0.0369 -0.0154 -0.0063 0.3030 0.3050 0.3703 0.3775 0.4052 0.4091 0.4298 0.4315 3.3982 3.4085 3.4257 3.4341 3.7237 3.7270 3.7398 3.7439 3.8725 3.8816 3.9034 3.9057 5.5924 5.5956 5.6266 5.6292 5.8906 5.8938 5.9904 5.9926 8.1831 8.1838 8.8065 8.8073 10.7683 10.7762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10853 PWs) bands (ev): -55.1956 -55.1956 -55.1956 -55.1956 -32.5480 -32.5479 -32.5478 -32.5476 -30.4340 -30.4338 -30.4331 -30.4329 -30.3792 -30.3792 -30.3789 -30.3788 -24.4696 -24.4696 -24.4673 -24.4673 -19.7035 -19.7019 -19.6538 -19.6509 -19.5712 -19.5615 -19.5215 -19.5152 -19.4353 -19.4158 -19.3723 -19.3608 -19.3484 -19.3401 -19.3027 -19.2812 -19.1928 -19.1910 -19.1830 -19.1822 -18.9912 -18.9907 -18.9684 -18.9627 -8.1970 -8.1958 -8.1906 -8.1866 -7.9584 -7.9576 -7.9503 -7.9494 -7.9155 -7.9048 -7.9045 -7.8986 -2.6570 -2.6561 -2.5623 -2.5613 -2.4683 -2.4662 -2.3288 -2.3269 -2.1635 -2.1621 -2.1056 -2.1025 -2.0784 -2.0769 -2.0551 -2.0476 -1.9759 -1.9730 -1.9166 -1.9150 -1.7907 -1.7831 -1.4614 -1.4527 -1.3949 -1.3831 -1.3483 -1.3391 -1.2680 -1.2643 -1.1893 -1.1811 -1.0816 -1.0787 -1.0350 -1.0271 -0.8546 -0.8405 -0.7752 -0.7517 -0.6882 -0.6771 -0.6380 -0.6153 -0.4580 -0.4554 -0.4012 -0.3929 -0.3905 -0.3868 -0.3562 -0.3499 -0.3300 -0.3245 -0.2945 -0.2837 -0.1696 -0.1590 -0.1028 -0.0990 -0.0939 -0.0873 -0.0710 -0.0669 0.3076 0.3124 0.3750 0.3821 0.3973 0.3990 0.4104 0.4175 3.3854 3.3954 3.4381 3.4466 3.7222 3.7281 3.7312 3.7334 3.8687 3.8766 3.9136 3.9144 5.5417 5.5454 5.5809 5.5830 5.9222 5.9257 6.0231 6.0249 8.5606 8.5622 9.8774 9.8798 10.4282 10.4323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1718 ( 10858 PWs) bands (ev): -55.1956 -55.1956 -55.1956 -55.1956 -32.5480 -32.5478 -32.5478 -32.5477 -30.4338 -30.4336 -30.4334 -30.4331 -30.3791 -30.3791 -30.3789 -30.3789 -24.4690 -24.4690 -24.4679 -24.4679 -19.6938 -19.6919 -19.6653 -19.6629 -19.5710 -19.5610 -19.5238 -19.5183 -19.4320 -19.4105 -19.3692 -19.3586 -19.3467 -19.3380 -19.3080 -19.2850 -19.1927 -19.1909 -19.1831 -19.1823 -18.9912 -18.9907 -18.9684 -18.9628 -8.1971 -8.1961 -8.1913 -8.1855 -7.9585 -7.9555 -7.9526 -7.9494 -7.9126 -7.9072 -7.9041 -7.8992 -2.6481 -2.6466 -2.5659 -2.5649 -2.4657 -2.4631 -2.3314 -2.3295 -2.1552 -2.1537 -2.1310 -2.1279 -2.0968 -2.0955 -2.0275 -2.0197 -1.9768 -1.9752 -1.9213 -1.9188 -1.7344 -1.7280 -1.5764 -1.5708 -1.3923 -1.3782 -1.3218 -1.3086 -1.2656 -1.2591 -1.2038 -1.1897 -1.0895 -1.0847 -0.9647 -0.9468 -0.8482 -0.8347 -0.7623 -0.7458 -0.6894 -0.6754 -0.6452 -0.6222 -0.4580 -0.4526 -0.4259 -0.4236 -0.4030 -0.3964 -0.3680 -0.3629 -0.3239 -0.3211 -0.3091 -0.2993 -0.1510 -0.1411 -0.1106 -0.1047 -0.0858 -0.0745 -0.0580 -0.0545 0.3032 0.3092 0.3678 0.3770 0.4000 0.4027 0.4099 0.4147 3.3980 3.4082 3.4258 3.4342 3.7194 3.7226 3.7351 3.7390 3.8758 3.8836 3.9068 3.9076 5.5408 5.5445 5.5773 5.5795 5.9261 5.9296 6.0230 6.0249 8.7573 8.7585 9.3041 9.3048 10.7904 10.8002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10898 PWs) bands (ev): -55.1958 -55.1958 -55.1956 -55.1956 -32.5481 -32.5480 -32.5478 -32.5477 -30.4340 -30.4338 -30.4331 -30.4330 -30.3794 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3.8756 3.8766 3.9115 3.9151 5.5214 5.5239 5.5538 5.5559 5.9724 5.9744 6.0096 6.0117 9.1150 9.1166 10.0306 10.0316 10.1596 10.1636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1718 ( 10870 PWs) bands (ev): -55.1956 -55.1956 -55.1956 -55.1956 -32.5480 -32.5479 -32.5479 -32.5478 -30.4338 -30.4336 -30.4333 -30.4332 -30.3793 -30.3793 -30.3791 -30.3791 -24.4685 -24.4685 -24.4675 -24.4675 -19.6695 -19.6666 -19.6444 -19.6402 -19.5704 -19.5704 -19.5685 -19.5682 -19.3976 -19.3955 -19.3786 -19.3752 -19.3362 -19.3238 -19.3049 -19.2944 -19.1975 -19.1965 -19.1962 -19.1947 -18.9809 -18.9794 -18.9772 -18.9758 -8.1961 -8.1958 -8.1898 -8.1894 -7.9559 -7.9557 -7.9522 -7.9522 -7.9123 -7.9080 -7.9054 -7.9014 -2.6581 -2.6570 -2.6229 -2.6222 -2.3546 -2.3528 -2.3384 -2.3361 -2.1452 -2.1440 -2.1097 -2.1078 -2.0612 -2.0567 -2.0211 -2.0170 -1.9580 -1.9572 -1.9346 -1.9337 -1.6580 -1.6508 -1.5275 -1.5211 -1.4071 -1.4049 -1.3330 -1.3307 -1.2506 -1.2433 -1.2227 -1.2193 -1.0740 -1.0689 -1.0174 -1.0125 -0.9409 -0.9383 -0.8815 -0.8743 -0.7258 -0.7086 -0.6639 -0.6572 -0.4433 -0.4406 -0.4027 -0.3997 -0.3660 -0.3657 -0.3501 -0.3492 -0.2966 -0.2956 -0.2905 -0.2900 -0.1455 -0.1359 -0.1167 -0.1052 -0.0828 -0.0792 -0.0648 -0.0630 0.3471 0.3489 0.3515 0.3535 0.3826 0.3863 0.3887 0.3948 3.3995 3.4059 3.4258 3.4320 3.7248 3.7251 3.7265 3.7288 3.8848 3.8864 3.9028 3.9056 5.5273 5.5296 5.5434 5.5456 5.9830 5.9851 6.0017 6.0038 9.2743 9.2758 9.7181 9.7199 10.2416 10.2425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10896 PWs) bands (ev): -55.1957 -55.1957 -55.1957 -55.1957 -32.5482 -32.5480 -32.5479 -32.5477 -30.4341 -30.4338 -30.4332 -30.4329 -30.3795 -30.3795 -30.3792 -30.3791 -24.4689 -24.4689 -24.4665 -24.4665 -19.6747 -19.6746 -19.6162 -19.6145 -19.6050 -19.5982 -19.5049 -19.5047 -19.4605 -19.4385 -19.3829 -19.3813 -19.3488 -19.3380 -19.2707 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0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1718 ( 10867 PWs) bands (ev): -55.1957 -55.1957 -55.1956 -55.1956 -32.5481 -32.5479 -32.5479 -32.5478 -30.4339 -30.4336 -30.4334 -30.4331 -30.3794 -30.3794 -30.3792 -30.3792 -24.4683 -24.4683 -24.4671 -24.4671 -19.6690 -19.6688 -19.6206 -19.6196 -19.6056 -19.5983 -19.5110 -19.5104 -19.4591 -19.4378 -19.3888 -19.3874 -19.3242 -19.3183 -19.2840 -19.2681 -19.2186 -19.2185 -19.2120 -19.2119 -18.9789 -18.9787 -18.9591 -18.9538 -8.1988 -8.1968 -8.1925 -8.1859 -7.9597 -7.9579 -7.9515 -7.9497 -7.9145 -7.9101 -7.9070 -7.9012 -2.6607 -2.6589 -2.5679 -2.5673 -2.4952 -2.4920 -2.3156 -2.3138 -2.1932 -2.1913 -2.1565 -2.1545 -2.0666 -2.0645 -1.9384 -1.9306 -1.9150 -1.9084 -1.9010 -1.8979 -1.7278 -1.7191 -1.5707 -1.5659 -1.4010 -1.3882 -1.3556 -1.3434 -1.2722 -1.2632 -1.2147 -1.2056 -1.1883 -1.1788 -0.9659 -0.9526 -0.9251 -0.9070 -0.7506 -0.7385 -0.6797 -0.6551 -0.5602 -0.5592 -0.4281 -0.4112 -0.4011 -0.3888 -0.3788 -0.3721 -0.3215 -0.3163 -0.2911 -0.2871 -0.2798 -0.2759 -0.1887 -0.1777 -0.1637 -0.1444 -0.1160 -0.1118 -0.0838 -0.0822 0.3310 0.3352 0.3576 0.3668 0.3818 0.3883 0.4120 0.4131 3.3999 3.4101 3.4275 3.4359 3.7265 3.7292 3.7404 3.7457 3.8743 3.8817 3.9033 3.9048 5.5115 5.5159 5.5461 5.5482 5.8769 5.8809 5.9740 5.9756 9.2417 9.2435 9.7406 9.7420 10.8956 10.9085 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 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-2.4483 -2.4467 -2.3979 -2.3958 -2.2143 -2.2132 -2.1439 -2.1414 -2.0323 -2.0296 -1.9240 -1.9186 -1.9106 -1.9085 -1.8926 -1.8910 -1.7305 -1.7201 -1.4580 -1.4572 -1.4263 -1.4219 -1.3501 -1.3501 -1.2701 -1.2621 -1.1942 -1.1889 -1.1316 -1.1200 -1.1191 -1.1147 -0.9917 -0.9887 -0.7481 -0.7470 -0.6302 -0.6274 -0.5899 -0.5874 -0.3968 -0.3777 -0.3526 -0.3468 -0.3372 -0.3309 -0.3266 -0.3187 -0.2896 -0.2810 -0.2271 -0.2221 -0.2011 -0.1909 -0.1684 -0.1670 -0.1623 -0.1566 -0.1032 -0.1000 0.3485 0.3486 0.3504 0.3564 0.3926 0.3962 0.3969 0.3974 3.3897 3.3962 3.4412 3.4472 3.7358 3.7361 3.7383 3.7425 3.8726 3.8741 3.9055 3.9097 5.5101 5.5122 5.5222 5.5240 5.8953 5.8974 5.9057 5.9079 9.5102 9.5132 10.4144 10.4145 10.6371 10.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1718 ( 10888 PWs) bands (ev): -55.1957 -55.1957 -55.1957 -55.1957 -32.5481 -32.5480 -32.5480 -32.5479 -30.4338 -30.4337 -30.4334 -30.4332 -30.3796 -30.3795 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3.8828 3.8972 3.9007 5.5117 5.5136 5.5180 5.5197 5.8995 5.9016 5.9048 5.9069 9.6679 9.6707 10.1125 10.1162 10.6098 10.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-19.2464 -19.2464 -19.2451 -19.2451 -18.9553 -18.9553 -18.9548 -18.9548 -8.1979 -8.1979 -8.1915 -8.1915 -7.9605 -7.9605 -7.9496 -7.9496 -7.9128 -7.9128 -7.9097 -7.9097 -2.5947 -2.5947 -2.5920 -2.5920 -2.4793 -2.4793 -2.4537 -2.4537 -2.2066 -2.2066 -2.1738 -2.1738 -2.0148 -2.0148 -1.9332 -1.9332 -1.9002 -1.9002 -1.8971 -1.8971 -1.6477 -1.6477 -1.4740 -1.4740 -1.4469 -1.4469 -1.4399 -1.4399 -1.2043 -1.2043 -1.1957 -1.1957 -1.1176 -1.1176 -1.1090 -1.1090 -0.9537 -0.9537 -0.7874 -0.7874 -0.5436 -0.5436 -0.5421 -0.5421 -0.4547 -0.4547 -0.4197 -0.4197 -0.2992 -0.2992 -0.2538 -0.2538 -0.2434 -0.2434 -0.2398 -0.2398 -0.2051 -0.2051 -0.1979 -0.1979 -0.1490 -0.1490 -0.1144 -0.1144 0.3439 0.3439 0.3504 0.3504 0.4005 0.4005 0.4013 0.4013 3.4057 3.4057 3.4313 3.4313 3.7435 3.7435 3.7456 3.7456 3.8807 3.8807 3.8972 3.8972 5.5043 5.5043 5.5066 5.5066 5.8576 5.8576 5.8583 5.8583 10.0402 10.0402 10.5081 10.5081 10.7783 10.7790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.6659 ev ! total energy = -939.51022593 Ry Harris-Foulkes estimate = -939.51022593 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -494.59726692 Ry hartree contribution = 301.24851416 Ry xc contribution = -173.27362837 Ry ewald contribution = -572.88784480 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KNbF6.save init_run : 13.88s CPU 7.96s WALL ( 1 calls) electrons : 292.52s CPU 194.48s WALL ( 1 calls) Called by init_run: wfcinit : 12.47s CPU 7.13s WALL ( 1 calls) potinit : 0.27s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 232.90s CPU 163.32s WALL ( 11 calls) sum_band : 54.98s CPU 28.73s WALL ( 11 calls) v_of_rho : 0.36s CPU 0.18s WALL ( 12 calls) v_h : 0.06s CPU 0.03s WALL ( 12 calls) v_xc : 0.29s CPU 0.14s WALL ( 12 calls) newd : 4.02s CPU 2.12s WALL ( 12 calls) mix_rho : 0.24s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.23s WALL ( 460 calls) cegterg : 227.85s CPU 160.65s WALL ( 220 calls) Called by sum_band: sum_band:bec : 4.71s CPU 2.40s WALL ( 220 calls) addusdens : 1.52s CPU 1.00s WALL ( 11 calls) Called by *egterg: h_psi : 169.62s CPU 108.65s WALL ( 725 calls) s_psi : 10.18s CPU 7.32s WALL ( 725 calls) g_psi : 0.13s CPU 0.10s WALL ( 485 calls) cdiaghg : 37.95s CPU 34.28s WALL ( 705 calls) cegterg:over : 6.42s CPU 6.38s WALL ( 485 calls) cegterg:upda : 5.25s CPU 3.82s WALL ( 485 calls) cegterg:last : 1.70s CPU 1.74s WALL ( 220 calls) cdiaghg:chol : 1.43s CPU 1.35s WALL ( 705 calls) cdiaghg:inve : 1.07s CPU 1.00s WALL ( 705 calls) cdiaghg:para : 2.70s CPU 2.32s WALL ( 1410 calls) Called by h_psi: h_psi:vloc : 149.86s CPU 94.99s WALL ( 725 calls) h_psi:vnl : 19.56s CPU 13.51s WALL ( 725 calls) add_vuspsi : 10.14s CPU 6.92s WALL ( 725 calls) General routines calbec : 15.29s CPU 9.59s WALL ( 945 calls) fft : 1.06s CPU 0.53s WALL ( 356 calls) ffts : 0.13s CPU 0.08s WALL ( 92 calls) fftw : 185.06s CPU 112.86s WALL ( 406716 calls) interpolate : 0.37s CPU 0.19s WALL ( 92 calls) Parallel routines fft_scatter : 132.56s CPU 84.20s WALL ( 407164 calls) PWSCF : 5m19.29s CPU 3m38.97s WALL This run was terminated on: 6:19:22 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=