Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:53 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 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 62 39 11 4272 2129 325 Max 63 40 12 4281 2156 332 Sum 2241 1425 405 153975 77201 11791 bravais-lattice index = 14 lattice parameter (alat) = 9.4390 a.u. unit-cell volume = 1617.1563 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 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)= 9.438992 celldm(2)= 1.000000 celldm(3)= 1.922981 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 1.922981 ) 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 0.520026 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 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. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Ta 13.00 180.94790 Ta( 1.00) F 7.00 18.99840 F( 1.00) Ag 11.00 107.86820 Ag( 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9614907 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9614907 ) 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 =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9614907 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9614907 ) 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9614907 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9614907 ) 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 =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9614907 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9614907 ) 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 0.1733419), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1733419), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1733419), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1733419), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1733419), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1733419), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1733419), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1733419), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1733419), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1733419), 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: 153975 G-vectors FFT dimensions: ( 54, 54, 108) Smooth grid: 77201 G-vectors FFT dimensions: ( 45, 45, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.36 Mb ( 566, 158) NL pseudopotentials 1.31 Mb ( 283, 304) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 4274) G-vector shells 0.02 Mb ( 2091) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.46 Mb ( 566, 632) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 1.47 Mb ( 304, 2, 158) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 131.99755, renormalised to 132.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 70.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 21.5 secs total energy = -1034.20162516 Ry Harris-Foulkes estimate = -1036.34522830 Ry estimated scf accuracy < 2.81307360 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-03, avg # of iterations = 4.0 total cpu time spent up to now is 41.6 secs total energy = -1034.25919297 Ry Harris-Foulkes estimate = -1036.94964664 Ry estimated scf accuracy < 6.25398413 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-03, avg # of iterations = 4.1 total cpu time spent up to now is 59.0 secs total energy = -1035.61556387 Ry Harris-Foulkes estimate = -1035.66029192 Ry estimated scf accuracy < 0.11372390 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-05, avg # of iterations = 4.3 total cpu time spent up to now is 73.9 secs total energy = -1035.62433043 Ry Harris-Foulkes estimate = -1035.63019218 Ry estimated scf accuracy < 0.01421964 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 4.0 total cpu time spent up to now is 92.0 secs total energy = -1035.62749808 Ry Harris-Foulkes estimate = -1035.62856203 Ry estimated scf accuracy < 0.00259775 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 3.1 total cpu time spent up to now is 105.9 secs total energy = -1035.62780429 Ry Harris-Foulkes estimate = -1035.62797780 Ry estimated scf accuracy < 0.00040935 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 118.0 secs total energy = -1035.62785265 Ry Harris-Foulkes estimate = -1035.62786679 Ry estimated scf accuracy < 0.00002297 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 3.0 total cpu time spent up to now is 133.5 secs total energy = -1035.62786067 Ry Harris-Foulkes estimate = -1035.62786164 Ry estimated scf accuracy < 0.00000306 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 145.1 secs total energy = -1035.62786079 Ry Harris-Foulkes estimate = -1035.62786096 Ry estimated scf accuracy < 0.00000038 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 3.0 total cpu time spent up to now is 159.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9645 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5551 -37.5551 -37.5548 -37.5548 -29.2908 -29.2908 -29.2870 -29.2870 -29.1804 -29.1804 -29.1784 -29.1784 -19.5244 -19.5244 -19.3862 -19.3862 -19.2929 -19.2929 -19.2925 -19.2925 -18.9440 -18.9440 -18.9407 -18.9407 -18.6311 -18.6311 -18.5734 -18.5734 -18.1535 -18.1535 -18.0835 -18.0835 -17.9351 -17.9351 -17.9185 -17.9185 -2.6377 -2.6377 -2.6353 -2.6353 -2.4719 -2.4719 -2.3416 -2.3416 -2.2399 -2.2399 -2.0322 -2.0322 -1.9791 -1.9791 -1.8353 -1.8353 -1.7212 -1.7212 -1.4239 -1.4239 -1.4132 -1.4132 -1.2432 -1.2432 -0.8340 -0.8340 -0.7390 -0.7390 -0.4753 -0.4753 -0.4080 -0.4080 -0.3507 -0.3507 -0.3158 -0.3158 -0.3090 -0.3090 -0.2578 -0.2578 -0.1086 -0.1086 0.0413 0.0413 0.0603 0.0603 0.1024 0.1024 0.1951 0.1951 0.5963 0.5963 0.6054 0.6054 0.6176 0.6176 0.6200 0.6200 0.6444 0.6444 0.6573 0.6573 0.6744 0.6744 0.6790 0.6790 0.6844 0.6844 0.9265 0.9265 1.1000 1.1000 2.6457 2.6457 2.6824 2.6824 2.7219 2.7219 2.7256 2.7256 3.2064 3.2064 3.2344 3.2344 3.2395 3.2395 3.2622 3.2622 3.3425 3.3425 3.4448 3.4448 6.9517 6.9517 7.9417 7.9417 8.0382 8.0382 8.0688 8.0688 8.1272 8.1272 8.2607 8.2607 8.4518 8.4518 8.5585 8.5585 10.6970 10.6970 12.8369 12.8369 12.9166 12.9166 13.0503 13.0503 13.0739 13.3644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1733 ( 9645 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5550 -37.5550 -37.5549 -37.5549 -29.2898 -29.2898 -29.2879 -29.2879 -29.1799 -29.1799 -29.1789 -29.1789 -19.4930 -19.4930 -19.4242 -19.4242 -19.2928 -19.2928 -19.2926 -19.2926 -18.9436 -18.9436 -18.9421 -18.9421 -18.6119 -18.6119 -18.5837 -18.5837 -18.1364 -18.1364 -18.1012 -18.1012 -17.9313 -17.9313 -17.9231 -17.9231 -2.6325 -2.6325 -2.6313 -2.6313 -2.4257 -2.4257 -2.3648 -2.3648 -2.1899 -2.1899 -2.0607 -2.0607 -1.9745 -1.9745 -1.8871 -1.8871 -1.6726 -1.6726 -1.4933 -1.4933 -1.4353 -1.4353 -1.4221 -1.4221 -0.7866 -0.7866 -0.7398 -0.7398 -0.4055 -0.4055 -0.3449 -0.3449 -0.2884 -0.2884 -0.2490 -0.2490 -0.1622 -0.1622 -0.1225 -0.1225 -0.0538 -0.0538 -0.0265 -0.0265 0.0426 0.0426 0.0666 0.0666 0.0742 0.0742 0.4479 0.4479 0.5338 0.5338 0.5432 0.5432 0.6162 0.6162 0.6190 0.6190 0.6308 0.6308 0.6313 0.6313 0.7598 0.7598 0.7623 0.7623 0.9848 0.9848 1.0679 1.0679 2.6464 2.6464 2.6627 2.6627 2.7307 2.7307 2.7348 2.7348 3.2103 3.2103 3.2152 3.2152 3.2408 3.2408 3.2779 3.2779 3.3769 3.3769 3.4208 3.4208 7.1854 7.1854 7.6983 7.6983 8.0461 8.0461 8.0630 8.0630 8.1215 8.1215 8.1376 8.1376 8.5124 8.5124 8.5471 8.5471 11.1770 11.1770 12.1951 12.1951 12.5359 12.5359 12.5380 12.5380 13.6873 13.6874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9645 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5551 -37.5551 -37.5548 -37.5548 -29.2908 -29.2908 -29.2871 -29.2871 -29.1807 -29.1807 -29.1787 -29.1787 -19.5138 -19.5138 -19.3766 -19.3766 -19.2963 -19.2963 -19.2940 -19.2940 -18.9456 -18.9456 -18.9436 -18.9436 -18.6301 -18.6301 -18.5751 -18.5751 -18.1532 -18.1532 -18.0845 -18.0845 -17.9407 -17.9407 -17.9235 -17.9235 -2.6862 -2.6862 -2.6427 -2.6427 -2.4388 -2.4388 -2.3436 -2.3436 -2.1974 -2.1974 -1.9569 -1.9569 -1.9079 -1.9079 -1.7732 -1.7732 -1.7514 -1.7514 -1.4872 -1.4872 -1.4715 -1.4715 -1.2887 -1.2887 -0.8178 -0.8178 -0.7410 -0.7410 -0.4712 -0.4712 -0.3949 -0.3949 -0.3799 -0.3799 -0.3227 -0.3227 -0.2506 -0.2506 -0.1869 -0.1869 -0.0986 -0.0986 0.0414 0.0414 0.0627 0.0627 0.0864 0.0864 0.2338 0.2338 0.4800 0.4800 0.5234 0.5234 0.5824 0.5824 0.5951 0.5951 0.6102 0.6102 0.6300 0.6300 0.6895 0.6895 0.7120 0.7120 0.7643 0.7643 0.9230 0.9230 1.0704 1.0704 2.6611 2.6611 2.6938 2.6938 2.7025 2.7025 2.7073 2.7073 3.2010 3.2010 3.2255 3.2255 3.2439 3.2439 3.2611 3.2611 3.3637 3.3637 3.4114 3.4114 7.1763 7.1763 7.9271 7.9271 7.9725 7.9725 8.0335 8.0335 8.1205 8.1205 8.3016 8.3016 8.4804 8.4804 8.5771 8.5771 10.9173 10.9173 12.1078 12.1078 12.5514 12.5514 12.9971 12.9971 13.0868 13.0868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1733 ( 9670 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5551 -37.5551 -37.5549 -37.5549 -29.2899 -29.2899 -29.2880 -29.2880 -29.1802 -29.1802 -29.1792 -29.1792 -19.4826 -19.4826 -19.4144 -19.4144 -19.2957 -19.2957 -19.2945 -19.2945 -18.9454 -18.9454 -18.9444 -18.9444 -18.6119 -18.6119 -18.5848 -18.5848 -18.1365 -18.1365 -18.1018 -18.1018 -17.9368 -17.9368 -17.9283 -17.9283 -2.6701 -2.6701 -2.6478 -2.6478 -2.4024 -2.4024 -2.3588 -2.3588 -2.1348 -2.1348 -1.9893 -1.9893 -1.8985 -1.8985 -1.8179 -1.8179 -1.7104 -1.7104 -1.5456 -1.5456 -1.4983 -1.4983 -1.4815 -1.4815 -0.7742 -0.7742 -0.7398 -0.7398 -0.3941 -0.3941 -0.3423 -0.3423 -0.3126 -0.3126 -0.2329 -0.2329 -0.1415 -0.1415 -0.1017 -0.1017 -0.0529 -0.0529 -0.0240 -0.0240 0.0384 0.0384 0.0925 0.0925 0.1462 0.1462 0.4130 0.4130 0.4748 0.4748 0.4933 0.4933 0.5698 0.5698 0.5768 0.5768 0.6437 0.6437 0.6653 0.6653 0.7481 0.7481 0.7733 0.7733 0.9728 0.9728 1.0434 1.0434 2.6573 2.6573 2.6730 2.6730 2.7118 2.7118 2.7248 2.7248 3.2026 3.2026 3.2184 3.2184 3.2338 3.2338 3.2759 3.2759 3.3827 3.3827 3.3970 3.3970 7.3589 7.3589 7.7397 7.7397 8.0082 8.0082 8.0392 8.0392 8.1093 8.1093 8.2109 8.2109 8.5014 8.5014 8.5638 8.5638 11.2932 11.2932 11.8907 11.8907 12.4092 12.4092 12.6721 12.6721 13.2677 13.2679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9653 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5552 -37.5552 -37.5549 -37.5549 -29.2910 -29.2910 -29.2873 -29.2873 -29.1812 -29.1812 -29.1792 -29.1792 -19.4931 -19.4931 -19.3587 -19.3587 -19.3034 -19.3034 -19.2965 -19.2965 -18.9442 -18.9442 -18.9442 -18.9442 -18.6314 -18.6314 -18.5828 -18.5828 -18.1566 -18.1566 -18.0912 -18.0912 -17.9469 -17.9469 -17.9303 -17.9303 -2.7828 -2.7828 -2.6557 -2.6557 -2.3789 -2.3789 -2.3501 -2.3501 -2.1724 -2.1724 -1.8114 -1.8114 -1.7590 -1.7590 -1.6637 -1.6637 -1.6102 -1.6102 -1.5645 -1.5645 -1.5518 -1.5518 -1.3089 -1.3089 -0.8758 -0.8758 -0.7711 -0.7711 -0.5519 -0.5519 -0.4853 -0.4853 -0.3927 -0.3927 -0.3099 -0.3099 -0.2526 -0.2526 -0.1576 -0.1576 -0.0984 -0.0984 -0.0553 -0.0553 0.0196 0.0196 0.2149 0.2149 0.3535 0.3535 0.3606 0.3606 0.4281 0.4281 0.4928 0.4928 0.5587 0.5587 0.5781 0.5781 0.6389 0.6389 0.7075 0.7075 0.7781 0.7781 0.8802 0.8802 0.8986 0.8986 0.9974 0.9974 2.6375 2.6375 2.6697 2.6697 2.6895 2.6895 2.7420 2.7420 3.1642 3.1642 3.1979 3.1979 3.2647 3.2647 3.2800 3.2800 3.3286 3.3286 3.4230 3.4230 7.6695 7.6695 7.7723 7.7723 7.9905 7.9905 8.0182 8.0182 8.1246 8.1246 8.3216 8.3216 8.4949 8.4949 8.6345 8.6345 10.9985 10.9985 11.5212 11.5212 12.0261 12.0261 12.8769 12.8769 13.3059 13.3060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1733 ( 9658 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5551 -37.5551 -37.5550 -37.5550 -29.2901 -29.2901 -29.2882 -29.2882 -29.1807 -29.1807 -29.1797 -29.1797 -19.4626 -19.4626 -19.3958 -19.3958 -19.3016 -19.3016 -19.2983 -19.2983 -18.9444 -18.9444 -18.9442 -18.9442 -18.6151 -18.6151 -18.5912 -18.5912 -18.1405 -18.1405 -18.1076 -18.1076 -17.9432 -17.9432 -17.9350 -17.9350 -2.7429 -2.7429 -2.6775 -2.6775 -2.3652 -2.3652 -2.3531 -2.3531 -2.0770 -2.0770 -1.8746 -1.8746 -1.7256 -1.7256 -1.6635 -1.6635 -1.6353 -1.6353 -1.6111 -1.6111 -1.5872 -1.5872 -1.5282 -1.5282 -0.8081 -0.8081 -0.7655 -0.7655 -0.4219 -0.4219 -0.4108 -0.4108 -0.3764 -0.3764 -0.2546 -0.2546 -0.2338 -0.2338 -0.1388 -0.1388 -0.1198 -0.1198 -0.0061 -0.0061 0.0303 0.0303 0.2448 0.2448 0.3064 0.3064 0.3582 0.3582 0.4099 0.4099 0.4621 0.4621 0.4956 0.4956 0.5326 0.5326 0.6185 0.6185 0.6853 0.6853 0.8064 0.8064 0.8653 0.8653 0.9254 0.9254 0.9777 0.9777 2.6585 2.6585 2.6807 2.6807 2.6832 2.6832 2.7212 2.7212 3.1857 3.1857 3.2115 3.2115 3.2410 3.2410 3.2715 3.2715 3.3430 3.3430 3.3970 3.3970 7.6803 7.6803 7.7752 7.7752 8.0117 8.0117 8.0434 8.0434 8.1247 8.1247 8.2912 8.2912 8.4987 8.4987 8.5930 8.5930 11.1306 11.1306 11.4424 11.4424 12.1551 12.1551 12.7860 12.7860 13.0817 13.0817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9666 PWs) bands (ev): -64.5222 -64.5222 -64.5221 -64.5221 -37.5552 -37.5552 -37.5549 -37.5549 -29.2911 -29.2911 -29.2874 -29.2874 -29.1815 -29.1815 -29.1795 -29.1795 -19.4832 -19.4832 -19.3505 -19.3505 -19.3068 -19.3068 -19.2978 -19.2978 -18.9416 -18.9416 -18.9407 -18.9407 -18.6339 -18.6339 -18.5891 -18.5891 -18.1602 -18.1602 -18.0970 -18.0970 -17.9475 -17.9475 -17.9320 -17.9320 -2.8294 -2.8294 -2.6621 -2.6621 -2.3569 -2.3569 -2.3541 -2.3541 -2.1781 -2.1781 -1.7579 -1.7579 -1.7044 -1.7044 -1.6198 -1.6198 -1.5753 -1.5753 -1.5227 -1.5227 -1.4614 -1.4614 -1.2182 -1.2182 -0.9261 -0.9261 -0.8181 -0.8181 -0.6112 -0.6112 -0.5505 -0.5505 -0.4686 -0.4686 -0.4084 -0.4084 -0.2760 -0.2760 -0.2495 -0.2495 -0.1532 -0.1532 -0.0515 -0.0515 -0.0026 -0.0026 0.3460 0.3460 0.4168 0.4168 0.4219 0.4219 0.4261 0.4261 0.4507 0.4507 0.5523 0.5523 0.5791 0.5791 0.6539 0.6539 0.7117 0.7117 0.8059 0.8059 0.8379 0.8379 0.9400 0.9400 0.9484 0.9484 2.6097 2.6097 2.6495 2.6495 2.7028 2.7028 2.7628 2.7628 3.1428 3.1428 3.1863 3.1863 3.2705 3.2705 3.2821 3.2821 3.3016 3.3016 3.4491 3.4491 7.6430 7.6430 7.9726 7.9726 8.0115 8.0115 8.1076 8.1076 8.1179 8.1179 8.3083 8.3083 8.4929 8.4929 8.6607 8.6607 10.4721 10.4721 11.7970 11.7970 12.1262 12.1262 12.5910 12.5910 13.5303 13.5304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1733 ( 9672 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5551 -37.5551 -37.5550 -37.5550 -29.2901 -29.2901 -29.2883 -29.2883 -29.1810 -29.1810 -29.1800 -29.1800 -19.4530 -19.4530 -19.3871 -19.3871 -19.3046 -19.3046 -19.3001 -19.3001 -18.9415 -18.9415 -18.9410 -18.9410 -18.6186 -18.6186 -18.5967 -18.5967 -18.1445 -18.1445 -18.1127 -18.1127 -17.9442 -17.9442 -17.9365 -17.9365 -2.7780 -2.7780 -2.6917 -2.6917 -2.3539 -2.3539 -2.3527 -2.3527 -2.0698 -2.0698 -1.8360 -1.8360 -1.6950 -1.6950 -1.6576 -1.6576 -1.6386 -1.6386 -1.5892 -1.5892 -1.4559 -1.4559 -1.3880 -1.3880 -0.8433 -0.8433 -0.7976 -0.7976 -0.4743 -0.4743 -0.4481 -0.4481 -0.4397 -0.4397 -0.4061 -0.4061 -0.3147 -0.3147 -0.2515 -0.2515 -0.1288 -0.1288 -0.0288 -0.0288 0.0688 0.0688 0.3541 0.3541 0.3824 0.3824 0.4255 0.4255 0.4306 0.4306 0.4659 0.4659 0.4720 0.4720 0.5284 0.5284 0.5966 0.5966 0.6833 0.6833 0.8482 0.8482 0.8709 0.8709 0.9170 0.9170 0.9276 0.9276 2.6410 2.6410 2.6669 2.6669 2.6910 2.6910 2.7302 2.7302 3.1769 3.1769 3.2060 3.2060 3.2535 3.2535 3.2618 3.2618 3.3176 3.3176 3.4024 3.4024 7.6999 7.6999 7.8451 7.8451 8.0364 8.0364 8.0855 8.0855 8.2193 8.2193 8.2953 8.2953 8.5200 8.5200 8.6070 8.6070 10.7148 10.7148 11.3286 11.3286 12.4375 12.4375 12.8124 12.8124 13.1650 13.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9653 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5552 -37.5552 -37.5548 -37.5548 -29.2909 -29.2909 -29.2872 -29.2872 -29.1809 -29.1809 -29.1790 -29.1790 -19.5042 -19.5042 -19.3681 -19.3681 -19.2982 -19.2982 -19.2963 -19.2963 -18.9565 -18.9565 -18.9395 -18.9395 -18.6289 -18.6289 -18.5757 -18.5757 -18.1520 -18.1520 -18.0841 -18.0841 -17.9476 -17.9476 -17.9261 -17.9261 -2.7150 -2.7150 -2.6434 -2.6434 -2.4211 -2.4211 -2.3701 -2.3701 -2.1591 -2.1591 -1.9003 -1.9003 -1.8670 -1.8670 -1.7324 -1.7324 -1.7133 -1.7133 -1.5407 -1.5407 -1.5273 -1.5273 -1.3387 -1.3387 -0.8268 -0.8268 -0.7611 -0.7611 -0.4963 -0.4963 -0.4015 -0.4015 -0.3499 -0.3499 -0.2887 -0.2887 -0.2417 -0.2417 -0.1306 -0.1306 -0.0612 -0.0612 0.0413 0.0413 0.0871 0.0871 0.1226 0.1226 0.2260 0.2260 0.3970 0.3970 0.4826 0.4826 0.5134 0.5134 0.5673 0.5673 0.5878 0.5878 0.6504 0.6504 0.7068 0.7068 0.7126 0.7126 0.8124 0.8124 0.9177 0.9177 1.0388 1.0388 2.6582 2.6582 2.6694 2.6694 2.7116 2.7116 2.7214 2.7214 3.1908 3.1908 3.2288 3.2288 3.2449 3.2449 3.2605 3.2605 3.3685 3.3685 3.3974 3.3974 7.3556 7.3556 7.8718 7.8718 7.9967 7.9967 8.0286 8.0286 8.1175 8.1175 8.3190 8.3190 8.5025 8.5025 8.5812 8.5812 11.0884 11.0884 11.8782 11.8782 12.4650 12.4650 12.6646 12.6646 12.8850 12.8850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1733 ( 9661 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5551 -37.5551 -37.5549 -37.5549 -29.2900 -29.2900 -29.2881 -29.2881 -29.1804 -29.1804 -29.1795 -29.1795 -19.4733 -19.4733 -19.4057 -19.4057 -19.2981 -19.2981 -19.2963 -19.2963 -18.9567 -18.9567 -18.9397 -18.9397 -18.6116 -18.6116 -18.5848 -18.5848 -18.1355 -18.1355 -18.1011 -18.1011 -17.9447 -17.9447 -17.9297 -17.9297 -2.7073 -2.7073 -2.6379 -2.6379 -2.3992 -2.3992 -2.3707 -2.3707 -2.0811 -2.0811 -1.9234 -1.9234 -1.8387 -1.8387 -1.7587 -1.7587 -1.7369 -1.7369 -1.5953 -1.5953 -1.5572 -1.5572 -1.5350 -1.5350 -0.7803 -0.7803 -0.7418 -0.7418 -0.3865 -0.3865 -0.3399 -0.3399 -0.2819 -0.2819 -0.2564 -0.2564 -0.1053 -0.1053 -0.0765 -0.0765 -0.0414 -0.0414 -0.0188 -0.0188 0.0731 0.0731 0.1319 0.1319 0.1389 0.1389 0.3533 0.3533 0.4336 0.4336 0.4863 0.4863 0.5095 0.5095 0.5129 0.5129 0.6839 0.6839 0.7082 0.7082 0.7397 0.7397 0.7874 0.7874 0.9596 0.9596 1.0178 1.0178 2.6582 2.6582 2.6706 2.6706 2.6987 2.6987 2.7359 2.7359 3.2005 3.2005 3.2109 3.2109 3.2374 3.2374 3.2832 3.2832 3.3408 3.3408 3.4223 3.4223 7.4826 7.4826 7.7694 7.7694 8.0185 8.0185 8.0339 8.0339 8.1038 8.1038 8.2470 8.2470 8.5040 8.5040 8.5649 8.5649 11.4156 11.4156 11.9414 11.9414 12.1566 12.1566 12.5274 12.5274 12.9575 12.9577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9670 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5552 -37.5552 -37.5549 -37.5549 -29.2911 -29.2911 -29.2874 -29.2874 -29.1814 -29.1814 -29.1794 -29.1794 -19.4858 -19.4858 -19.3526 -19.3526 -19.3039 -19.3039 -19.2990 -19.2990 -18.9591 -18.9591 -18.9412 -18.9412 -18.6292 -18.6292 -18.5809 -18.5809 -18.1533 -18.1533 -18.0882 -18.0882 -17.9527 -17.9527 -17.9315 -17.9315 -2.7662 -2.7662 -2.6548 -2.6548 -2.4190 -2.4190 -2.3887 -2.3887 -2.1528 -2.1528 -1.8126 -1.8126 -1.7167 -1.7167 -1.6397 -1.6397 -1.6206 -1.6206 -1.6030 -1.6030 -1.5541 -1.5541 -1.3569 -1.3569 -0.8735 -0.8735 -0.7960 -0.7960 -0.5668 -0.5668 -0.4756 -0.4756 -0.3597 -0.3597 -0.2892 -0.2892 -0.2128 -0.2128 -0.1334 -0.1334 -0.0491 -0.0491 -0.0312 -0.0312 0.0966 0.0966 0.2202 0.2202 0.2994 0.2994 0.3177 0.3177 0.4227 0.4227 0.4861 0.4861 0.5223 0.5223 0.5654 0.5654 0.6461 0.6461 0.7243 0.7243 0.7842 0.7842 0.8769 0.8769 0.9034 0.9034 0.9619 0.9619 2.6329 2.6329 2.6851 2.6851 2.6991 2.6991 2.7341 2.7341 3.1755 3.1755 3.2114 3.2114 3.2542 3.2542 3.2729 3.2729 3.3488 3.3488 3.4025 3.4025 7.7111 7.7111 7.8205 7.8205 7.9897 7.9897 8.0447 8.0447 8.1198 8.1198 8.3523 8.3523 8.5020 8.5020 8.6353 8.6353 11.0716 11.0716 11.6076 11.6076 11.9839 11.9839 12.4850 12.4850 13.0550 13.0550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1733 ( 9652 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5551 -37.5551 -37.5550 -37.5550 -29.2901 -29.2901 -29.2883 -29.2883 -29.1809 -29.1809 -29.1799 -29.1799 -19.4555 -19.4555 -19.3893 -19.3893 -19.3028 -19.3028 -19.3000 -19.3000 -18.9591 -18.9591 -18.9413 -18.9413 -18.6136 -18.6136 -18.5889 -18.5889 -18.1374 -18.1374 -18.1044 -18.1044 -17.9499 -17.9499 -17.9351 -17.9351 -2.7420 -2.7420 -2.6613 -2.6613 -2.4092 -2.4092 -2.3889 -2.3889 -2.0391 -2.0391 -1.8215 -1.8215 -1.7448 -1.7448 -1.6912 -1.6912 -1.6629 -1.6629 -1.6367 -1.6367 -1.5816 -1.5816 -1.5312 -1.5312 -0.8140 -0.8140 -0.7668 -0.7668 -0.4352 -0.4352 -0.3824 -0.3824 -0.3482 -0.3482 -0.2567 -0.2567 -0.1879 -0.1879 -0.1189 -0.1189 -0.0737 -0.0737 0.0410 0.0410 0.0680 0.0680 0.2292 0.2292 0.2652 0.2652 0.3029 0.3029 0.4078 0.4078 0.4517 0.4517 0.4673 0.4673 0.4927 0.4927 0.6659 0.6659 0.7269 0.7269 0.7986 0.7986 0.8622 0.8622 0.9135 0.9135 0.9502 0.9502 2.6467 2.6467 2.6754 2.6754 2.7030 2.7030 2.7289 2.7289 3.1915 3.1915 3.2105 3.2105 3.2411 3.2411 3.2725 3.2725 3.3312 3.3312 3.4173 3.4173 7.7083 7.7083 7.8201 7.8201 8.0052 8.0052 8.0676 8.0676 8.1240 8.1240 8.3321 8.3321 8.5030 8.5030 8.5907 8.5907 11.2396 11.2396 11.5714 11.5714 12.1142 12.1142 12.5087 12.5087 12.7962 12.7962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9670 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5552 -37.5552 -37.5549 -37.5549 -29.2911 -29.2911 -29.2875 -29.2875 -29.1817 -29.1817 -29.1797 -29.1797 -19.4770 -19.4770 -19.3458 -19.3458 -19.3069 -19.3069 -19.3002 -19.3002 -18.9496 -18.9496 -18.9476 -18.9476 -18.6308 -18.6308 -18.5858 -18.5858 -18.1558 -18.1558 -18.0927 -18.0927 -17.9510 -17.9510 -17.9343 -17.9343 -2.7919 -2.7919 -2.6619 -2.6619 -2.4363 -2.4363 -2.3874 -2.3874 -2.1610 -2.1610 -1.7185 -1.7185 -1.7069 -1.7069 -1.6702 -1.6702 -1.6364 -1.6364 -1.5568 -1.5568 -1.4557 -1.4557 -1.2279 -1.2279 -0.9064 -0.9064 -0.8139 -0.8139 -0.6081 -0.6081 -0.5492 -0.5492 -0.3903 -0.3903 -0.3690 -0.3690 -0.2748 -0.2748 -0.2260 -0.2260 -0.1071 -0.1071 -0.0044 -0.0044 0.0810 0.0810 0.3208 0.3208 0.3482 0.3482 0.3748 0.3748 0.4187 0.4187 0.4855 0.4855 0.5438 0.5438 0.5572 0.5572 0.6451 0.6451 0.7287 0.7287 0.8201 0.8201 0.8387 0.8387 0.9095 0.9095 0.9368 0.9368 2.6378 2.6378 2.6675 2.6675 2.6988 2.6988 2.7422 2.7422 3.1731 3.1731 3.1975 3.1975 3.2552 3.2552 3.2860 3.2860 3.3275 3.3275 3.4159 3.4159 7.7269 7.7269 7.9203 7.9203 8.0069 8.0069 8.0980 8.0980 8.1286 8.1286 8.3661 8.3661 8.4948 8.4948 8.6721 8.6721 10.6855 10.6855 11.7306 11.7306 11.9957 11.9957 12.3730 12.3730 13.2476 13.2477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1733 ( 9664 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5552 -37.5552 -37.5550 -37.5550 -29.2902 -29.2902 -29.2884 -29.2884 -29.1812 -29.1812 -29.1802 -29.1802 -19.4471 -19.4471 -19.3819 -19.3819 -19.3053 -19.3053 -19.3019 -19.3019 -18.9491 -18.9491 -18.9481 -18.9481 -18.6158 -18.6158 -18.5934 -18.5934 -18.1403 -18.1403 -18.1083 -18.1083 -17.9473 -17.9473 -17.9390 -17.9390 -2.7504 -2.7504 -2.6837 -2.6837 -2.4220 -2.4220 -2.3973 -2.3973 -2.0416 -2.0416 -1.7619 -1.7619 -1.7263 -1.7263 -1.7074 -1.7074 -1.6870 -1.6870 -1.6711 -1.6711 -1.4390 -1.4390 -1.3652 -1.3652 -0.8393 -0.8393 -0.7828 -0.7828 -0.4787 -0.4787 -0.4491 -0.4491 -0.3983 -0.3983 -0.3333 -0.3333 -0.3112 -0.3112 -0.2096 -0.2096 -0.0768 -0.0768 0.0547 0.0547 0.0736 0.0736 0.3121 0.3121 0.3213 0.3213 0.3903 0.3903 0.4077 0.4077 0.4560 0.4560 0.4913 0.4913 0.5055 0.5055 0.6377 0.6377 0.7202 0.7202 0.8405 0.8405 0.8542 0.8542 0.8998 0.8998 0.9142 0.9142 2.6477 2.6477 2.6798 2.6798 2.6919 2.6919 2.7278 2.7278 3.1842 3.1842 3.2130 3.2130 3.2441 3.2441 3.2622 3.2622 3.3473 3.3473 3.3977 3.3977 7.7604 7.7604 7.8519 7.8519 8.0377 8.0377 8.0829 8.0829 8.1854 8.1854 8.3490 8.3490 8.5107 8.5107 8.6167 8.6167 10.8978 10.8978 11.3911 11.3911 12.2783 12.2783 12.5074 12.5074 13.0261 13.0261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9641 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5553 -37.5553 -37.5550 -37.5550 -29.2912 -29.2912 -29.2875 -29.2875 -29.1819 -29.1819 -29.1799 -29.1799 -19.4720 -19.4720 -19.3423 -19.3423 -19.3054 -19.3054 -19.3035 -19.3035 -18.9661 -18.9661 -18.9478 -18.9478 -18.6275 -18.6275 -18.5812 -18.5812 -18.1504 -18.1504 -18.0867 -18.0867 -17.9561 -17.9561 -17.9342 -17.9342 -2.7310 -2.7310 -2.6579 -2.6579 -2.5358 -2.5358 -2.4361 -2.4361 -2.1531 -2.1531 -1.7828 -1.7828 -1.7166 -1.7166 -1.7088 -1.7088 -1.6198 -1.6198 -1.5253 -1.5253 -1.4004 -1.4004 -1.3648 -1.3648 -0.8907 -0.8907 -0.8781 -0.8781 -0.5999 -0.5999 -0.5087 -0.5087 -0.3148 -0.3148 -0.2856 -0.2856 -0.2108 -0.2108 -0.1869 -0.1869 -0.0827 -0.0827 0.0783 0.0783 0.2095 0.2095 0.2566 0.2566 0.2806 0.2806 0.2937 0.2937 0.4046 0.4046 0.4737 0.4737 0.4946 0.4946 0.6178 0.6178 0.6635 0.6635 0.7127 0.7127 0.8294 0.8294 0.8552 0.8552 0.8778 0.8778 0.9216 0.9216 2.6523 2.6523 2.6857 2.6857 2.7116 2.7116 2.7249 2.7249 3.1961 3.1961 3.2368 3.2368 3.2426 3.2426 3.2571 3.2571 3.3642 3.3642 3.3909 3.3909 7.7549 7.7549 7.8878 7.8878 7.9831 7.9831 8.0962 8.0962 8.1314 8.1314 8.4367 8.4367 8.5039 8.5039 8.6869 8.6869 11.2260 11.2260 11.7213 11.7213 11.8549 11.8549 11.9592 11.9592 12.2996 12.2996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1733 ( 9647 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5552 -37.5552 -37.5550 -37.5550 -29.2903 -29.2903 -29.2884 -29.2884 -29.1814 -29.1814 -29.1804 -29.1804 -19.4425 -19.4425 -19.3780 -19.3780 -19.3053 -19.3053 -19.3036 -19.3036 -18.9660 -18.9660 -18.9479 -18.9479 -18.6127 -18.6127 -18.5890 -18.5890 -18.1348 -18.1348 -18.1026 -18.1026 -17.9531 -17.9531 -17.9379 -17.9379 -2.7220 -2.7220 -2.6489 -2.6489 -2.5092 -2.5092 -2.4593 -2.4593 -2.0319 -2.0319 -1.8043 -1.8043 -1.7628 -1.7628 -1.7463 -1.7463 -1.6828 -1.6828 -1.5759 -1.5759 -1.4871 -1.4871 -1.4225 -1.4225 -0.8536 -0.8536 -0.8065 -0.8065 -0.4675 -0.4675 -0.3996 -0.3996 -0.3269 -0.3269 -0.2580 -0.2580 -0.2265 -0.2265 -0.1802 -0.1802 -0.0692 -0.0692 0.1302 0.1302 0.1780 0.1780 0.2321 0.2321 0.2386 0.2386 0.3184 0.3184 0.4064 0.4064 0.4321 0.4321 0.4484 0.4484 0.5053 0.5053 0.7043 0.7043 0.7619 0.7619 0.8325 0.8325 0.8583 0.8583 0.8770 0.8770 0.8916 0.8916 2.6557 2.6557 2.6753 2.6753 2.7008 2.7008 2.7423 2.7423 3.2070 3.2070 3.2112 3.2112 3.2383 3.2383 3.2725 3.2725 3.3375 3.3375 3.4242 3.4242 7.7687 7.7687 7.8965 7.8965 7.9912 7.9912 8.0789 8.0789 8.1660 8.1660 8.4101 8.4101 8.5039 8.5039 8.6249 8.6249 11.4347 11.4347 11.5679 11.5679 11.9298 11.9298 12.1367 12.1367 12.2998 12.2998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9626 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5553 -37.5553 -37.5550 -37.5550 -29.2913 -29.2913 -29.2876 -29.2876 -29.1821 -29.1821 -29.1801 -29.1801 -19.4657 -19.4657 -19.3383 -19.3383 -19.3071 -19.3071 -19.3049 -19.3049 -18.9589 -18.9589 -18.9564 -18.9564 -18.6280 -18.6280 -18.5836 -18.5836 -18.1509 -18.1509 -18.0884 -18.0884 -17.9534 -17.9534 -17.9357 -17.9357 -2.7112 -2.7112 -2.6633 -2.6633 -2.5898 -2.5898 -2.4670 -2.4670 -2.1597 -2.1597 -1.7736 -1.7736 -1.7484 -1.7484 -1.7379 -1.7379 -1.6376 -1.6376 -1.4067 -1.4067 -1.3511 -1.3511 -1.2103 -1.2103 -0.9293 -0.9293 -0.9062 -0.9062 -0.6298 -0.6298 -0.5685 -0.5685 -0.3610 -0.3610 -0.3348 -0.3348 -0.2846 -0.2846 -0.2366 -0.2366 -0.1002 -0.1002 0.1150 0.1150 0.2432 0.2432 0.3128 0.3128 0.3194 0.3194 0.3663 0.3663 0.3791 0.3791 0.5077 0.5077 0.5319 0.5319 0.6328 0.6328 0.6719 0.6719 0.6948 0.6948 0.7960 0.7960 0.8107 0.8107 0.8931 0.8931 0.9279 0.9279 2.6726 2.6726 2.6802 2.6802 2.7123 2.7123 2.7202 2.7202 3.2096 3.2096 3.2290 3.2290 3.2380 3.2380 3.2663 3.2663 3.3472 3.3472 3.4125 3.4125 7.7731 7.7731 7.8795 7.8795 7.9959 7.9959 8.0974 8.0974 8.1647 8.1647 8.4678 8.4678 8.5089 8.5089 8.7562 8.7562 11.2374 11.2374 11.6079 11.6079 11.7785 11.7785 11.8939 11.8939 12.0999 12.0999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1733 ( 9640 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5552 -37.5552 -37.5551 -37.5551 -29.2904 -29.2904 -29.2885 -29.2885 -29.1816 -29.1816 -29.1806 -29.1806 -19.4366 -19.4366 -19.3733 -19.3733 -19.3065 -19.3065 -19.3054 -19.3054 -18.9584 -18.9584 -18.9571 -18.9571 -18.6134 -18.6134 -18.5914 -18.5914 -18.1355 -18.1355 -18.1040 -18.1040 -17.9493 -17.9493 -17.9405 -17.9405 -2.6906 -2.6906 -2.6674 -2.6674 -2.5573 -2.5573 -2.4973 -2.4973 -2.0465 -2.0465 -1.8302 -1.8302 -1.7885 -1.7885 -1.7809 -1.7809 -1.6357 -1.6357 -1.5595 -1.5595 -1.3443 -1.3443 -1.2878 -1.2878 -0.8812 -0.8812 -0.8375 -0.8375 -0.5165 -0.5165 -0.4489 -0.4489 -0.3762 -0.3762 -0.3342 -0.3342 -0.2984 -0.2984 -0.2133 -0.2133 -0.0754 -0.0754 0.1607 0.1607 0.1932 0.1932 0.2683 0.2683 0.3296 0.3296 0.3507 0.3507 0.3951 0.3951 0.4878 0.4878 0.4966 0.4966 0.5200 0.5200 0.7114 0.7114 0.7279 0.7279 0.8025 0.8025 0.8126 0.8126 0.8911 0.8911 0.9103 0.9103 2.6654 2.6654 2.6837 2.6837 2.6967 2.6967 2.7389 2.7389 3.2126 3.2126 3.2254 3.2254 3.2360 3.2360 3.2557 3.2557 3.3713 3.3713 3.4018 3.4018 7.8176 7.8176 7.8776 7.8776 8.0188 8.0188 8.0751 8.0751 8.2153 8.2153 8.4051 8.4051 8.5346 8.5346 8.6578 8.6578 11.2895 11.2895 11.4192 11.4192 11.9469 11.9469 12.0578 12.0578 12.3419 12.3419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9664 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5553 -37.5553 -37.5550 -37.5550 -29.2914 -29.2914 -29.2877 -29.2877 -29.1823 -29.1823 -29.1803 -29.1803 -19.4607 -19.4607 -19.3358 -19.3358 -19.3073 -19.3073 -19.3070 -19.3070 -18.9603 -18.9603 -18.9584 -18.9584 -18.6282 -18.6282 -18.5846 -18.5846 -18.1504 -18.1504 -18.0888 -18.0888 -17.9522 -17.9522 -17.9347 -17.9347 -2.6729 -2.6729 -2.6616 -2.6616 -2.6591 -2.6591 -2.5126 -2.5126 -2.1667 -2.1667 -1.8105 -1.8105 -1.7842 -1.7842 -1.7764 -1.7764 -1.5957 -1.5957 -1.2844 -1.2844 -1.2128 -1.2128 -1.1546 -1.1546 -1.0111 -1.0111 -0.9243 -0.9243 -0.6581 -0.6581 -0.6298 -0.6298 -0.4373 -0.4373 -0.3933 -0.3933 -0.3014 -0.3014 -0.2561 -0.2561 -0.1288 -0.1288 0.1620 0.1620 0.3102 0.3102 0.3180 0.3180 0.3502 0.3502 0.4296 0.4296 0.4341 0.4341 0.5600 0.5600 0.5638 0.5638 0.6612 0.6612 0.6653 0.6653 0.6727 0.6727 0.7390 0.7390 0.7411 0.7411 0.9206 0.9206 0.9306 0.9306 2.6650 2.6650 2.6726 2.6726 2.7210 2.7210 2.7440 2.7440 3.2069 3.2069 3.2120 3.2120 3.2705 3.2705 3.2770 3.2770 3.3044 3.3044 3.4549 3.4549 7.7119 7.7119 7.9032 7.9032 8.0028 8.0028 8.0951 8.0951 8.1827 8.1827 8.4856 8.4856 8.5385 8.5385 8.8757 8.8757 11.5032 11.5032 11.6278 11.6278 11.6351 11.6351 11.6821 11.6821 11.7176 11.7176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1733 ( 9608 PWs) bands (ev): -64.5221 -64.5221 -64.5221 -64.5221 -37.5553 -37.5553 -37.5551 -37.5551 -29.2904 -29.2904 -29.2886 -29.2886 -29.1818 -29.1818 -29.1808 -29.1808 -19.4320 -19.4320 -19.3699 -19.3699 -19.3072 -19.3072 -19.3071 -19.3071 -18.9600 -18.9600 -18.9590 -18.9590 -18.6138 -18.6138 -18.5924 -18.5924 -18.1351 -18.1351 -18.1041 -18.1041 -17.9481 -17.9481 -17.9394 -17.9394 -2.6580 -2.6580 -2.6512 -2.6512 -2.6281 -2.6281 -2.5542 -2.5542 -2.0647 -2.0647 -1.8700 -1.8700 -1.8234 -1.8234 -1.8193 -1.8193 -1.5854 -1.5854 -1.4694 -1.4694 -1.2291 -1.2291 -1.1813 -1.1813 -0.9334 -0.9334 -0.8651 -0.8651 -0.5562 -0.5562 -0.5335 -0.5335 -0.4085 -0.4085 -0.4040 -0.4040 -0.3154 -0.3154 -0.2490 -0.2490 -0.0876 -0.0876 0.2003 0.2003 0.2285 0.2285 0.2744 0.2744 0.3910 0.3910 0.4088 0.4088 0.4257 0.4257 0.5330 0.5330 0.5345 0.5345 0.5630 0.5630 0.7021 0.7021 0.7048 0.7048 0.7421 0.7421 0.7426 0.7426 0.9250 0.9250 0.9297 0.9297 2.6692 2.6692 2.6723 2.6723 2.7257 2.7257 2.7368 2.7368 3.2179 3.2179 3.2322 3.2322 3.2413 3.2413 3.2675 3.2675 3.3498 3.3498 3.4188 3.4188 7.8026 7.8026 7.8910 7.8910 8.0243 8.0243 8.0737 8.0737 8.2417 8.2417 8.4159 8.4159 8.5727 8.5727 8.7127 8.7127 11.3031 11.3031 11.3145 11.3145 11.9684 11.9684 11.9882 11.9882 12.1355 12.1355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.9316 ev ! total energy = -1035.62786088 Ry Harris-Foulkes estimate = -1035.62786089 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -516.43490562 Ry hartree contribution = 330.85869346 Ry xc contribution = -241.69438035 Ry ewald contribution = -608.35726837 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file TaAgF6.save init_run : 5.38s CPU 5.55s WALL ( 1 calls) electrons : 148.17s CPU 150.96s WALL ( 1 calls) Called by init_run: wfcinit : 3.91s CPU 3.99s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 130.21s CPU 131.44s WALL ( 10 calls) sum_band : 16.44s CPU 17.24s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.06s WALL ( 11 calls) newd : 1.46s CPU 2.26s WALL ( 11 calls) mix_rho : 0.05s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.37s WALL ( 420 calls) cegterg : 124.18s CPU 125.30s WALL ( 200 calls) Called by sum_band: sum_band:bec : 1.41s CPU 1.36s WALL ( 200 calls) addusdens : 0.90s CPU 1.55s WALL ( 10 calls) Called by *egterg: h_psi : 69.00s CPU 69.62s WALL ( 880 calls) s_psi : 7.86s CPU 7.93s WALL ( 880 calls) g_psi : 0.11s CPU 0.17s WALL ( 660 calls) cdiaghg : 32.02s CPU 32.54s WALL ( 860 calls) cegterg:over : 6.55s CPU 6.53s WALL ( 660 calls) cegterg:upda : 5.29s CPU 5.22s WALL ( 660 calls) cegterg:last : 2.14s CPU 2.12s WALL ( 200 calls) cdiaghg:chol : 1.98s CPU 2.08s WALL ( 860 calls) cdiaghg:inve : 1.58s CPU 1.61s WALL ( 860 calls) cdiaghg:para : 2.93s CPU 2.85s WALL ( 1720 calls) Called by h_psi: h_psi:vloc : 54.55s CPU 55.22s WALL ( 880 calls) h_psi:vnl : 14.08s CPU 14.10s WALL ( 880 calls) add_vuspsi : 7.08s CPU 7.08s WALL ( 880 calls) General routines calbec : 9.58s CPU 9.67s WALL ( 1080 calls) fft : 0.26s CPU 0.24s WALL ( 325 calls) ffts : 0.01s CPU 0.03s WALL ( 84 calls) fftw : 61.39s CPU 62.16s WALL ( 389472 calls) interpolate : 0.06s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 19.85s CPU 20.57s WALL ( 389881 calls) PWSCF : 2m40.27s CPU 2m45.99s WALL This run was terminated on: 19:16:39 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=