Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 0:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 92 69 19 7800 5103 737 Max 93 70 23 7809 5136 745 Sum 3317 2509 697 280939 184347 26705 bravais-lattice index = 14 lattice parameter (alat) = 8.7547 a.u. unit-cell volume = 1306.9343 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.754741 celldm(2)= 1.000000 celldm(3)= 1.947708 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 1.947708 ) 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 0.513424 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Li 3.00 6.94100 Li( 1.00) Pd 18.00 106.42000 Pd( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9738539 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9738539 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9738539 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9738539 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9738539 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9738539 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9738539 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9738539 ) 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 0.1711413), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1711413), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1711413), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1711413), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1711413), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1711413), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1711413), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1711413), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1711413), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1711413), 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: 280939 G-vectors FFT dimensions: ( 72, 72, 128) Smooth grid: 184347 G-vectors FFT dimensions: ( 60, 60, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.16 Mb ( 1310, 158) NL pseudopotentials 2.92 Mb ( 655, 292) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.06 Mb ( 7806) G-vector shells 0.03 Mb ( 3717) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.63 Mb ( 1310, 632) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 1.41 Mb ( 292, 2, 158) Arrays for rho mixing 2.53 Mb ( 20736, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 131.98080, renormalised to 132.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 120.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 36.7 secs total energy = -1162.38476443 Ry Harris-Foulkes estimate = -1164.34038082 Ry estimated scf accuracy < 2.57942091 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-03, avg # of iterations = 3.2 total cpu time spent up to now is 68.0 secs total energy = -1162.21256771 Ry Harris-Foulkes estimate = -1165.74122388 Ry estimated scf accuracy < 9.04158221 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-03, avg # of iterations = 2.5 total cpu time spent up to now is 95.6 secs total energy = -1163.77710425 Ry Harris-Foulkes estimate = -1163.82228094 Ry estimated scf accuracy < 0.10557337 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-05, avg # of iterations = 5.5 total cpu time spent up to now is 126.1 secs total energy = -1163.79936506 Ry Harris-Foulkes estimate = -1163.80104642 Ry estimated scf accuracy < 0.00706427 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-06, avg # of iterations = 4.5 total cpu time spent up to now is 157.0 secs total energy = -1163.80061151 Ry Harris-Foulkes estimate = -1163.80096109 Ry estimated scf accuracy < 0.00061430 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 183.7 secs total energy = -1163.80080431 Ry Harris-Foulkes estimate = -1163.80090355 Ry estimated scf accuracy < 0.00022752 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 2.0 total cpu time spent up to now is 207.6 secs total energy = -1163.80084973 Ry Harris-Foulkes estimate = -1163.80084885 Ry estimated scf accuracy < 0.00000202 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 3.2 total cpu time spent up to now is 238.2 secs total energy = -1163.80085047 Ry Harris-Foulkes estimate = -1163.80085048 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-11, avg # of iterations = 2.0 total cpu time spent up to now is 264.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22979 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2367 -51.2367 -51.2367 -51.2367 -46.7916 -46.7916 -46.7916 -46.7916 -46.6989 -46.6989 -46.6989 -46.6989 -38.9936 -38.9936 -38.9899 -38.9899 -38.9867 -38.9867 -38.9830 -38.9830 -18.9470 -18.9470 -18.7879 -18.7879 -18.4055 -18.4055 -18.3535 -18.3535 -18.3392 -18.3392 -18.3392 -18.3392 -18.2778 -18.2778 -18.1664 -18.1664 -18.1563 -18.1563 -18.1429 -18.1429 -18.0957 -18.0957 -18.0786 -18.0786 -3.2257 -3.2257 -3.1339 -3.1339 -2.9610 -2.9610 -2.9413 -2.9413 -2.3825 -2.3825 -2.0661 -2.0661 -1.9442 -1.9442 -1.7599 -1.7599 -1.6134 -1.6134 -1.5275 -1.5275 -1.5152 -1.5152 -1.2255 -1.2255 -0.7910 -0.7910 -0.4305 -0.4305 -0.4190 -0.4190 -0.3889 -0.3889 -0.2369 -0.2369 -0.1876 -0.1876 0.0371 0.0371 0.2797 0.2797 0.3081 0.3081 0.3164 0.3164 0.4256 0.4256 0.4335 0.4335 0.7961 0.7961 0.8173 0.8173 1.1242 1.1242 1.2285 1.2285 1.2344 1.2344 1.2506 1.2506 1.3386 1.3386 1.3603 1.3603 1.4734 1.4734 1.4937 1.4937 1.5220 1.5220 1.8895 1.8895 2.4254 2.4254 2.4761 2.4761 2.6573 2.6573 2.7345 2.7345 2.9739 2.9739 2.9816 2.9816 5.2369 5.2369 5.2766 5.2766 5.4213 5.4213 5.4245 5.4245 10.4795 10.4795 12.4645 12.4645 13.1406 13.1406 14.7722 14.7722 14.8280 14.8280 16.8153 16.8154 16.8684 16.8686 16.9695 16.9727 17.1278 17.1282 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 0.1711 ( 23039 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2367 -51.2367 -51.2367 -51.2367 -46.7916 -46.7916 -46.7916 -46.7916 -46.6989 -46.6989 -46.6989 -46.6989 -38.9930 -38.9930 -38.9913 -38.9913 -38.9853 -38.9853 -38.9836 -38.9836 -18.9148 -18.9148 -18.8376 -18.8376 -18.3801 -18.3801 -18.3587 -18.3587 -18.3424 -18.3424 -18.3424 -18.3424 -18.2491 -18.2491 -18.1855 -18.1855 -18.1480 -18.1480 -18.1278 -18.1278 -18.1107 -18.1107 -18.0930 -18.0930 -3.2022 -3.2022 -3.1561 -3.1561 -2.9392 -2.9392 -2.9288 -2.9288 -2.3172 -2.3172 -2.1621 -2.1621 -1.9027 -1.9027 -1.8122 -1.8122 -1.6305 -1.6305 -1.6014 -1.6014 -1.5097 -1.5097 -1.3602 -1.3602 -0.6321 -0.6321 -0.4231 -0.4231 -0.3540 -0.3540 -0.3195 -0.3195 -0.2274 -0.2274 -0.1925 -0.1925 0.1011 0.1011 0.2269 0.2269 0.2640 0.2640 0.2701 0.2701 0.5430 0.5430 0.5775 0.5775 0.9118 0.9118 0.9230 0.9230 0.9314 0.9314 0.9429 0.9429 1.1558 1.1558 1.1767 1.1767 1.3147 1.3147 1.3228 1.3228 1.4893 1.4893 1.5019 1.5019 1.6903 1.6903 1.8463 1.8463 2.4710 2.4710 2.4983 2.4983 2.6579 2.6579 2.6993 2.6993 2.9899 2.9899 2.9945 2.9945 5.2530 5.2530 5.2731 5.2731 5.4077 5.4077 5.4092 5.4092 10.7788 10.7788 11.5875 11.5875 14.1781 14.1781 15.0785 15.0785 15.1287 15.1287 15.5221 15.5221 16.0015 16.0015 16.0450 16.0450 17.4931 17.4931 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 ( 23060 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2367 -51.2367 -51.2367 -51.2367 -46.7916 -46.7916 -46.7916 -46.7916 -46.6989 -46.6989 -46.6989 -46.6989 -38.9934 -38.9934 -38.9901 -38.9901 -38.9865 -38.9865 -38.9832 -38.9832 -18.9112 -18.9112 -18.7603 -18.7603 -18.4052 -18.4052 -18.3639 -18.3639 -18.3454 -18.3454 -18.3229 -18.3229 -18.3132 -18.3132 -18.1906 -18.1906 -18.1694 -18.1694 -18.1465 -18.1465 -18.1033 -18.1033 -18.0650 -18.0650 -3.1423 -3.1423 -3.0717 -3.0717 -2.9570 -2.9570 -2.9388 -2.9388 -2.3632 -2.3632 -2.0948 -2.0948 -1.8629 -1.8629 -1.7267 -1.7267 -1.6572 -1.6572 -1.6081 -1.6081 -1.5531 -1.5531 -1.2892 -1.2892 -0.8154 -0.8154 -0.5003 -0.5003 -0.4542 -0.4542 -0.3993 -0.3993 -0.2715 -0.2715 -0.2386 -0.2386 0.0713 0.0713 0.2864 0.2864 0.3875 0.3875 0.4185 0.4185 0.4720 0.4720 0.5348 0.5348 0.7676 0.7676 0.8644 0.8644 1.0156 1.0156 1.1455 1.1455 1.1749 1.1749 1.2839 1.2839 1.3036 1.3036 1.3094 1.3094 1.4310 1.4310 1.4376 1.4376 1.5403 1.5403 1.8327 1.8327 2.4298 2.4298 2.5340 2.5340 2.6738 2.6738 2.7717 2.7717 2.9428 2.9428 2.9536 2.9536 5.3459 5.3459 5.3481 5.3481 5.4286 5.4286 5.4301 5.4301 10.7625 10.7625 12.6240 12.6240 13.2942 13.2942 14.4791 14.4791 15.0169 15.0169 16.1677 16.1677 16.3281 16.3281 17.0855 17.1158 17.1181 17.2067 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 0.1711 ( 23058 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2367 -51.2367 -51.2367 -51.2367 -46.7916 -46.7916 -46.7916 -46.7916 -46.6989 -46.6989 -46.6989 -46.6989 -38.9928 -38.9928 -38.9913 -38.9913 -38.9853 -38.9853 -38.9838 -38.9838 -18.8809 -18.8809 -18.8079 -18.8079 -18.3802 -18.3802 -18.3653 -18.3653 -18.3451 -18.3451 -18.3355 -18.3355 -18.2814 -18.2814 -18.2074 -18.2074 -18.1715 -18.1715 -18.1509 -18.1509 -18.0955 -18.0955 -18.0752 -18.0752 -3.1259 -3.1259 -3.0895 -3.0895 -2.9422 -2.9422 -2.9278 -2.9278 -2.3071 -2.3071 -2.1796 -2.1796 -1.8295 -1.8295 -1.7658 -1.7658 -1.7060 -1.7060 -1.6566 -1.6566 -1.4930 -1.4930 -1.3384 -1.3384 -0.7169 -0.7169 -0.5111 -0.5111 -0.4598 -0.4598 -0.4163 -0.4163 -0.2713 -0.2713 -0.2349 -0.2349 0.1256 0.1256 0.2446 0.2446 0.3935 0.3935 0.4285 0.4285 0.5473 0.5473 0.6710 0.6710 0.8131 0.8131 0.8596 0.8596 0.9972 0.9972 1.0311 1.0311 1.0953 1.0953 1.1638 1.1638 1.2599 1.2599 1.3505 1.3505 1.3776 1.3776 1.4326 1.4326 1.6838 1.6838 1.8004 1.8004 2.4722 2.4722 2.5323 2.5323 2.6848 2.6848 2.7407 2.7407 2.9496 2.9496 2.9599 2.9599 5.3470 5.3470 5.3538 5.3538 5.4121 5.4121 5.4195 5.4195 11.0489 11.0489 11.8135 11.8135 14.2445 14.2445 14.7750 14.7750 15.2692 15.2692 15.4460 15.4460 15.6313 15.6313 16.1559 16.1559 17.5093 17.5093 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 ( 23072 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2367 -51.2367 -51.2367 -51.2367 -46.7916 -46.7916 -46.7916 -46.7916 -46.6990 -46.6990 -46.6989 -46.6989 -38.9927 -38.9927 -38.9908 -38.9908 -38.9858 -38.9858 -38.9839 -38.9839 -18.8178 -18.8178 -18.7048 -18.7048 -18.3987 -18.3987 -18.3711 -18.3711 -18.3683 -18.3683 -18.3615 -18.3615 -18.2860 -18.2860 -18.2641 -18.2641 -18.2417 -18.2417 -18.1873 -18.1873 -18.0704 -18.0704 -18.0388 -18.0388 -2.9786 -2.9786 -2.9737 -2.9737 -2.9385 -2.9385 -2.9317 -2.9317 -2.2596 -2.2596 -2.1391 -2.1391 -1.8081 -1.8081 -1.7662 -1.7662 -1.6454 -1.6454 -1.6163 -1.6163 -1.4660 -1.4660 -1.4024 -1.4024 -0.8339 -0.8339 -0.7896 -0.7896 -0.7417 -0.7417 -0.4941 -0.4941 -0.2978 -0.2978 -0.2769 -0.2769 0.1654 0.1654 0.3224 0.3224 0.4145 0.4145 0.5367 0.5367 0.6580 0.6580 0.7185 0.7185 0.7611 0.7611 0.8043 0.8043 0.8164 0.8164 0.9428 0.9428 1.1906 1.1906 1.2558 1.2558 1.3400 1.3400 1.3462 1.3462 1.3575 1.3575 1.5237 1.5237 1.5610 1.5610 1.6529 1.6529 2.4145 2.4145 2.5380 2.5380 2.7204 2.7204 2.7816 2.7816 2.8897 2.8897 2.9339 2.9339 5.4391 5.4391 5.4416 5.4416 5.4998 5.4998 5.5365 5.5365 11.5011 11.5011 12.9596 12.9596 13.7387 13.7387 13.8855 13.8855 15.2634 15.2634 15.3011 15.3011 15.6222 15.6222 17.2841 17.2841 17.3627 17.3627 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 0.1711 ( 23079 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2367 -51.2367 -51.2367 -51.2367 -46.7916 -46.7916 -46.7916 -46.7916 -46.6990 -46.6990 -46.6989 -46.6989 -38.9923 -38.9923 -38.9913 -38.9913 -38.9852 -38.9852 -38.9843 -38.9843 -18.7954 -18.7954 -18.7409 -18.7409 -18.3778 -18.3778 -18.3725 -18.3725 -18.3518 -18.3518 -18.3416 -18.3416 -18.3178 -18.3178 -18.2623 -18.2623 -18.2368 -18.2368 -18.2126 -18.2126 -18.0586 -18.0586 -18.0424 -18.0424 -2.9894 -2.9894 -2.9687 -2.9687 -2.9496 -2.9496 -2.9252 -2.9252 -2.2311 -2.2311 -2.1695 -2.1695 -1.8494 -1.8494 -1.7940 -1.7940 -1.6054 -1.6054 -1.5777 -1.5777 -1.3917 -1.3917 -1.3166 -1.3166 -0.8694 -0.8694 -0.7983 -0.7983 -0.7751 -0.7751 -0.6590 -0.6590 -0.3485 -0.3485 -0.2837 -0.2837 0.2144 0.2144 0.2891 0.2891 0.4304 0.4304 0.4657 0.4657 0.7170 0.7170 0.7857 0.7857 0.8003 0.8003 0.8761 0.8761 0.8813 0.8813 1.0060 1.0060 1.0742 1.0742 1.2006 1.2006 1.3199 1.3199 1.3737 1.3737 1.3921 1.3921 1.4742 1.4742 1.6053 1.6053 1.6458 1.6458 2.4391 2.4391 2.5033 2.5033 2.7082 2.7082 2.7538 2.7538 2.8966 2.8966 2.9420 2.9420 5.4227 5.4227 5.4281 5.4281 5.5121 5.5121 5.5309 5.5309 11.7590 11.7590 12.4116 12.4116 13.8908 13.8908 14.5329 14.5329 14.6242 14.6242 15.4457 15.4457 15.8943 15.8943 16.6160 16.6160 17.0222 17.0222 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 ( 23100 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2367 -51.2367 -51.2367 -51.2367 -46.7916 -46.7916 -46.7916 -46.7916 -46.6990 -46.6990 -46.6990 -46.6990 -38.9917 -38.9917 -38.9917 -38.9917 -38.9848 -38.9848 -38.9848 -38.9848 -18.7177 -18.7177 -18.7177 -18.7177 -18.3823 -18.3823 -18.3823 -18.3823 -18.3606 -18.3606 -18.3606 -18.3606 -18.3259 -18.3259 -18.3259 -18.3259 -18.2324 -18.2324 -18.2324 -18.2324 -18.0396 -18.0396 -18.0396 -18.0396 -2.9439 -2.9439 -2.9439 -2.9439 -2.9071 -2.9071 -2.9071 -2.9071 -2.1400 -2.1400 -2.1400 -2.1400 -1.8503 -1.8503 -1.8503 -1.8503 -1.5481 -1.5481 -1.5481 -1.5481 -1.3719 -1.3719 -1.3719 -1.3719 -1.0166 -1.0166 -1.0166 -1.0166 -0.6855 -0.6855 -0.6855 -0.6855 -0.3168 -0.3168 -0.3168 -0.3168 0.2957 0.2957 0.2957 0.2957 0.4361 0.4361 0.4361 0.4361 0.4997 0.4997 0.4997 0.4997 0.9609 0.9609 0.9609 0.9609 1.0016 1.0016 1.0016 1.0016 1.2339 1.2339 1.2339 1.2339 1.3127 1.3127 1.3127 1.3127 1.4820 1.4820 1.4820 1.4820 1.5057 1.5057 1.5057 1.5057 2.4593 2.4593 2.4593 2.4593 2.7338 2.7338 2.7338 2.7338 2.9193 2.9193 2.9193 2.9193 5.4483 5.4483 5.4483 5.4483 5.5965 5.5965 5.5965 5.5965 12.4352 12.4352 12.4352 12.4352 14.2741 14.2741 14.2741 14.2741 14.4326 14.4326 14.4326 14.4326 16.4899 16.4899 16.4899 16.4899 17.6096 17.6096 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 0.1711 ( 23090 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2367 -51.2367 -51.2367 -51.2367 -46.7916 -46.7916 -46.7916 -46.7916 -46.6990 -46.6990 -46.6990 -46.6990 -38.9917 -38.9917 -38.9917 -38.9917 -38.9848 -38.9848 -38.9848 -38.9848 -18.7195 -18.7195 -18.7194 -18.7194 -18.3697 -18.3697 -18.3676 -18.3676 -18.3590 -18.3590 -18.3590 -18.3590 -18.3305 -18.3305 -18.3303 -18.3303 -18.2507 -18.2507 -18.2400 -18.2400 -18.0400 -18.0400 -18.0315 -18.0315 -2.9610 -2.9610 -2.9483 -2.9483 -2.9184 -2.9184 -2.9108 -2.9108 -2.1429 -2.1429 -2.1089 -2.1089 -1.8849 -1.8849 -1.8428 -1.8428 -1.4765 -1.4765 -1.4543 -1.4543 -1.2968 -1.2968 -1.2881 -1.2881 -1.0454 -1.0454 -1.0407 -1.0407 -0.8447 -0.8447 -0.8284 -0.8284 -0.3530 -0.3530 -0.3366 -0.3366 0.2124 0.2124 0.2194 0.2194 0.3244 0.3244 0.3359 0.3359 0.7873 0.7873 0.8008 0.8008 0.9001 0.9001 0.9003 0.9003 1.0434 1.0434 1.0468 1.0468 1.2211 1.2211 1.2366 1.2366 1.3571 1.3571 1.3633 1.3633 1.4565 1.4565 1.4778 1.4778 1.4855 1.4855 1.4971 1.4971 2.4329 2.4329 2.4514 2.4514 2.6844 2.6844 2.7112 2.7112 2.9138 2.9138 2.9499 2.9499 5.4303 5.4303 5.4359 5.4359 5.5979 5.5979 5.6025 5.6025 12.6131 12.6131 12.6147 12.6147 13.6255 13.6255 13.6282 13.6282 15.0407 15.0407 15.0556 15.0556 16.7016 16.7016 16.7016 16.7016 17.0936 17.0941 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 ( 23016 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2367 -51.2367 -51.2367 -51.2367 -46.7916 -46.7916 -46.7916 -46.7916 -46.6989 -46.6989 -46.6989 -46.6989 -38.9931 -38.9931 -38.9903 -38.9903 -38.9862 -38.9862 -38.9834 -38.9834 -18.8772 -18.8772 -18.7343 -18.7343 -18.4043 -18.4043 -18.3979 -18.3979 -18.3483 -18.3483 -18.3185 -18.3185 -18.3112 -18.3112 -18.2024 -18.2024 -18.1725 -18.1725 -18.1632 -18.1632 -18.1003 -18.1003 -18.0719 -18.0719 -3.1943 -3.1943 -2.9713 -2.9713 -2.9484 -2.9484 -2.9266 -2.9266 -2.3128 -2.3128 -2.1067 -2.1067 -1.8062 -1.8062 -1.7428 -1.7428 -1.6827 -1.6827 -1.6340 -1.6340 -1.5864 -1.5864 -1.3102 -1.3102 -0.8525 -0.8525 -0.7018 -0.7018 -0.4315 -0.4315 -0.4225 -0.4225 -0.2624 -0.2624 -0.1909 -0.1909 0.1152 0.1152 0.2956 0.2956 0.4292 0.4292 0.4754 0.4754 0.5757 0.5757 0.6183 0.6183 0.7992 0.7992 0.8274 0.8274 1.0236 1.0236 1.0537 1.0537 1.1428 1.1428 1.2010 1.2010 1.2628 1.2628 1.2992 1.2992 1.3835 1.3835 1.4203 1.4203 1.5477 1.5477 1.7910 1.7910 2.4803 2.4803 2.5635 2.5635 2.6913 2.6913 2.7828 2.7828 2.9106 2.9106 2.9376 2.9376 5.2408 5.2408 5.4211 5.4211 5.4414 5.4414 5.5293 5.5293 11.0369 11.0369 12.7906 12.7906 13.4429 13.4429 14.4949 14.4949 14.9070 14.9070 16.2237 16.2237 16.3530 16.3530 16.4165 16.4165 16.5350 16.5350 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 0.1711 ( 23055 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2367 -51.2367 -51.2367 -51.2367 -46.7916 -46.7916 -46.7916 -46.7916 -46.6989 -46.6989 -46.6989 -46.6989 -38.9926 -38.9926 -38.9913 -38.9913 -38.9853 -38.9853 -38.9840 -38.9840 -18.8489 -18.8489 -18.7795 -18.7795 -18.4036 -18.4036 -18.3645 -18.3645 -18.3517 -18.3517 -18.3338 -18.3338 -18.2847 -18.2847 -18.2187 -18.2187 -18.1859 -18.1859 -18.1489 -18.1489 -18.1140 -18.1140 -18.0677 -18.0677 -3.1948 -3.1948 -2.9601 -2.9601 -2.9476 -2.9476 -2.9175 -2.9175 -2.2802 -2.2802 -2.1539 -2.1539 -1.8244 -1.8244 -1.7819 -1.7819 -1.7189 -1.7189 -1.6370 -1.6370 -1.5026 -1.5026 -1.3583 -1.3583 -0.7863 -0.7863 -0.6920 -0.6920 -0.5447 -0.5447 -0.3361 -0.3361 -0.2886 -0.2886 -0.2133 -0.2133 0.1888 0.1888 0.3211 0.3211 0.3677 0.3677 0.4852 0.4852 0.6222 0.6222 0.7387 0.7387 0.7634 0.7634 0.9154 0.9154 0.9789 0.9789 1.0424 1.0424 1.1120 1.1120 1.1429 1.1429 1.2185 1.2185 1.2921 1.2921 1.2975 1.2975 1.3705 1.3705 1.6663 1.6663 1.7768 1.7768 2.5104 2.5104 2.5604 2.5604 2.7007 2.7007 2.7643 2.7643 2.9110 2.9110 2.9401 2.9401 5.2454 5.2454 5.4082 5.4082 5.4234 5.4234 5.5346 5.5346 11.3103 11.3103 12.0348 12.0348 14.3329 14.3329 14.7613 14.7613 15.1831 15.1831 15.4742 15.4742 15.5317 15.5317 15.9024 15.9024 17.3222 17.3222 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 ( 23080 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2367 -51.2367 -51.2367 -51.2367 -46.7916 -46.7916 -46.7916 -46.7916 -46.6990 -46.6990 -46.6990 -46.6990 -38.9925 -38.9925 -38.9909 -38.9909 -38.9856 -38.9856 -38.9840 -38.9840 -18.7883 -18.7883 -18.6819 -18.6819 -18.4393 -18.4393 -18.3958 -18.3958 -18.3630 -18.3630 -18.3615 -18.3615 -18.2806 -18.2806 -18.2583 -18.2583 -18.2030 -18.2030 -18.1852 -18.1852 -18.0977 -18.0977 -18.0573 -18.0573 -3.1494 -3.1494 -2.9758 -2.9758 -2.9328 -2.9328 -2.9069 -2.9069 -2.1902 -2.1902 -2.0839 -2.0839 -1.8709 -1.8709 -1.7728 -1.7728 -1.6995 -1.6995 -1.5594 -1.5594 -1.4778 -1.4778 -1.3961 -1.3961 -0.8850 -0.8850 -0.8371 -0.8371 -0.5649 -0.5649 -0.4877 -0.4877 -0.3345 -0.3345 -0.2797 -0.2797 0.2315 0.2315 0.3731 0.3731 0.5177 0.5177 0.5261 0.5261 0.6565 0.6565 0.6908 0.6908 0.7247 0.7247 0.8350 0.8350 0.9108 0.9108 0.9689 0.9689 1.1136 1.1136 1.1845 1.1845 1.2445 1.2445 1.3382 1.3382 1.4002 1.4002 1.4960 1.4960 1.5405 1.5405 1.6542 1.6542 2.4832 2.4832 2.5694 2.5694 2.7065 2.7065 2.7461 2.7461 2.8877 2.8877 2.9520 2.9520 5.3207 5.3207 5.4280 5.4280 5.4491 5.4491 5.6027 5.6027 11.7539 11.7539 13.1612 13.1612 13.8758 13.8758 14.0006 14.0006 15.3768 15.3768 15.3927 15.3927 15.4244 15.4244 16.7201 16.7201 16.8299 16.8299 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 0.1711 ( 23070 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2367 -51.2367 -51.2367 -51.2367 -46.7916 -46.7916 -46.7916 -46.7916 -46.6990 -46.6990 -46.6990 -46.6990 -38.9922 -38.9922 -38.9914 -38.9914 -38.9852 -38.9852 -38.9844 -38.9844 -18.7674 -18.7674 -18.7157 -18.7157 -18.4386 -18.4386 -18.3739 -18.3739 -18.3581 -18.3581 -18.3514 -18.3514 -18.2887 -18.2887 -18.2536 -18.2536 -18.2333 -18.2333 -18.1816 -18.1816 -18.0955 -18.0955 -18.0542 -18.0542 -3.1541 -3.1541 -2.9627 -2.9627 -2.9369 -2.9369 -2.9037 -2.9037 -2.2058 -2.2058 -2.0567 -2.0567 -1.9271 -1.9271 -1.8423 -1.8423 -1.5768 -1.5768 -1.5365 -1.5365 -1.4700 -1.4700 -1.3935 -1.3935 -0.9077 -0.9077 -0.8105 -0.8105 -0.7196 -0.7196 -0.4536 -0.4536 -0.3079 -0.3079 -0.2716 -0.2716 0.2820 0.2820 0.3170 0.3170 0.4605 0.4605 0.5099 0.5099 0.6166 0.6166 0.7354 0.7354 0.8045 0.8045 0.9412 0.9412 0.9697 0.9697 0.9984 0.9984 1.0980 1.0980 1.1497 1.1497 1.1969 1.1969 1.2870 1.2870 1.3899 1.3899 1.4496 1.4496 1.5733 1.5733 1.6774 1.6774 2.4982 2.4982 2.5459 2.5459 2.6877 2.6877 2.7479 2.7479 2.9011 2.9011 2.9529 2.9529 5.3251 5.3251 5.4152 5.4152 5.4328 5.4328 5.6062 5.6062 11.9991 11.9991 12.6226 12.6226 14.0522 14.0522 14.6683 14.6683 14.6888 14.6888 15.5404 15.5404 15.6388 15.6388 16.1843 16.1843 16.8652 16.8652 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 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 ( 23110 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2367 -51.2367 -51.2367 -51.2367 -46.7916 -46.7916 -46.7916 -46.7916 -46.6990 -46.6990 -46.6990 -46.6990 -38.9917 -38.9917 -38.9917 -38.9917 -38.9848 -38.9848 -38.9848 -38.9848 -18.6933 -18.6933 -18.6933 -18.6933 -18.4267 -18.4267 -18.4267 -18.4267 -18.3801 -18.3801 -18.3801 -18.3801 -18.2634 -18.2634 -18.2634 -18.2634 -18.2303 -18.2303 -18.2303 -18.2303 -18.0649 -18.0649 -18.0649 -18.0649 -3.0261 -3.0261 -3.0261 -3.0261 -2.9515 -2.9515 -2.9515 -2.9515 -2.0904 -2.0904 -2.0904 -2.0904 -1.8731 -1.8731 -1.8731 -1.8731 -1.6285 -1.6285 -1.6285 -1.6285 -1.3429 -1.3429 -1.3429 -1.3429 -0.7724 -0.7724 -0.7724 -0.7724 -0.7027 -0.7027 -0.7027 -0.7027 -0.3898 -0.3898 -0.3898 -0.3898 0.3931 0.3931 0.3931 0.3931 0.4217 0.4217 0.4217 0.4217 0.5275 0.5275 0.5275 0.5275 0.9033 0.9033 0.9033 0.9033 1.0506 1.0506 1.0506 1.0506 1.2038 1.2038 1.2038 1.2038 1.2631 1.2631 1.2631 1.2631 1.4815 1.4815 1.4815 1.4815 1.5107 1.5107 1.5107 1.5107 2.5097 2.5097 2.5097 2.5097 2.6933 2.6933 2.6933 2.6933 2.9424 2.9424 2.9424 2.9424 5.4414 5.4414 5.4414 5.4414 5.5024 5.5024 5.5024 5.5024 12.6653 12.6653 12.6653 12.6653 14.3949 14.3949 14.3949 14.3949 14.5564 14.5564 14.5564 14.5564 16.2070 16.2070 16.2070 16.2070 17.3512 17.3513 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 0.1711 ( 23102 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2367 -51.2367 -51.2367 -51.2367 -46.7916 -46.7916 -46.7916 -46.7916 -46.6990 -46.6990 -46.6990 -46.6990 -38.9917 -38.9917 -38.9917 -38.9917 -38.9848 -38.9848 -38.9848 -38.9848 -18.6947 -18.6947 -18.6946 -18.6946 -18.4328 -18.4328 -18.4322 -18.4322 -18.3568 -18.3568 -18.3563 -18.3563 -18.2848 -18.2848 -18.2836 -18.2836 -18.2335 -18.2335 -18.2238 -18.2238 -18.0661 -18.0661 -18.0577 -18.0577 -3.0363 -3.0363 -3.0303 -3.0303 -2.9504 -2.9504 -2.9399 -2.9399 -2.0920 -2.0920 -2.0629 -2.0629 -1.9449 -1.9449 -1.9152 -1.9152 -1.5571 -1.5571 -1.5425 -1.5425 -1.3199 -1.3199 -1.3136 -1.3136 -0.8777 -0.8777 -0.8755 -0.8755 -0.7091 -0.7091 -0.7002 -0.7002 -0.3377 -0.3377 -0.3195 -0.3195 0.2075 0.2075 0.2076 0.2076 0.4336 0.4336 0.4392 0.4392 0.7076 0.7076 0.7225 0.7225 0.8886 0.8886 0.8909 0.8909 1.0656 1.0656 1.0689 1.0689 1.1946 1.1946 1.2017 1.2017 1.2590 1.2590 1.2624 1.2624 1.4684 1.4684 1.4691 1.4691 1.5128 1.5128 1.5196 1.5196 2.4943 2.4943 2.5022 2.5022 2.6563 2.6563 2.6973 2.6973 2.9376 2.9376 2.9703 2.9703 5.4217 5.4217 5.4288 5.4288 5.5055 5.5055 5.5107 5.5107 12.8345 12.8345 12.8364 12.8364 13.7816 13.7816 13.7848 13.7848 15.1471 15.1471 15.1624 15.1624 16.3290 16.3290 16.3295 16.3295 16.8483 16.8494 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 ( 23080 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2367 -51.2367 -51.2367 -51.2367 -46.7917 -46.7917 -46.7916 -46.7916 -46.6990 -46.6990 -46.6990 -46.6990 -38.9922 -38.9922 -38.9912 -38.9912 -38.9853 -38.9853 -38.9843 -38.9843 -18.7128 -18.7128 -18.6353 -18.6353 -18.4864 -18.4864 -18.4294 -18.4294 -18.3883 -18.3883 -18.3664 -18.3664 -18.2643 -18.2643 -18.2235 -18.2235 -18.1987 -18.1987 -18.1889 -18.1889 -18.1216 -18.1216 -18.0995 -18.0995 -3.2587 -3.2587 -3.0515 -3.0515 -2.9961 -2.9961 -2.9606 -2.9606 -2.1250 -2.1250 -1.9796 -1.9796 -1.9256 -1.9256 -1.8222 -1.8222 -1.6979 -1.6979 -1.4814 -1.4814 -1.4023 -1.4023 -1.3024 -1.3024 -0.9618 -0.9618 -0.7495 -0.7495 -0.5873 -0.5873 -0.5527 -0.5527 -0.4678 -0.4678 -0.1471 -0.1471 0.3728 0.3728 0.4100 0.4100 0.4366 0.4366 0.5233 0.5233 0.6457 0.6457 0.7351 0.7351 0.7606 0.7606 0.8188 0.8188 0.9126 0.9126 1.0416 1.0416 1.0793 1.0793 1.2149 1.2149 1.2976 1.2976 1.3316 1.3316 1.4484 1.4484 1.4728 1.4728 1.4965 1.4965 1.6086 1.6086 2.5036 2.5036 2.5469 2.5469 2.6495 2.6495 2.6597 2.6597 2.9542 2.9542 3.0112 3.0112 5.2109 5.2109 5.4210 5.4210 5.4427 5.4427 5.5014 5.5014 12.4184 12.4184 13.7040 13.7040 14.0209 14.0209 14.2813 14.2813 15.1829 15.1829 15.4690 15.4690 15.6913 15.6913 15.7907 15.7907 16.2232 16.2232 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 0.1711 ( 23060 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2367 -51.2367 -51.2367 -51.2367 -46.7917 -46.7917 -46.7916 -46.7916 -46.6990 -46.6990 -46.6990 -46.6990 -38.9919 -38.9919 -38.9915 -38.9915 -38.9850 -38.9850 -38.9846 -38.9846 -18.6971 -18.6971 -18.6592 -18.6592 -18.4858 -18.4858 -18.4333 -18.4333 -18.3702 -18.3702 -18.3601 -18.3601 -18.2632 -18.2632 -18.2436 -18.2436 -18.2025 -18.2025 -18.1725 -18.1725 -18.1355 -18.1355 -18.0922 -18.0922 -3.2613 -3.2613 -3.0530 -3.0530 -2.9645 -2.9645 -2.9465 -2.9465 -2.1286 -2.1286 -2.0032 -2.0032 -1.9361 -1.9361 -1.9015 -1.9015 -1.6727 -1.6727 -1.5731 -1.5731 -1.3976 -1.3976 -1.2983 -1.2983 -0.8697 -0.8697 -0.8371 -0.8371 -0.5341 -0.5341 -0.4103 -0.4103 -0.3547 -0.3547 -0.1764 -0.1764 0.2630 0.2630 0.3977 0.3977 0.4183 0.4183 0.5418 0.5418 0.6685 0.6685 0.7304 0.7304 0.7473 0.7473 0.7785 0.7785 0.9268 0.9268 1.0113 1.0113 1.1687 1.1687 1.2035 1.2035 1.2432 1.2432 1.3331 1.3331 1.4230 1.4230 1.4435 1.4435 1.4847 1.4847 1.6463 1.6463 2.5079 2.5079 2.5518 2.5518 2.6345 2.6345 2.6895 2.6895 2.9691 2.9691 3.0067 3.0067 5.2147 5.2147 5.4088 5.4088 5.4237 5.4237 5.5095 5.5095 12.6384 12.6384 13.1950 13.1950 14.2431 14.2431 14.8096 14.8096 14.8246 14.8246 15.3254 15.3254 15.5828 15.5828 15.8806 15.8806 16.3572 16.3572 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 ( 23094 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2367 -51.2367 -51.2367 -51.2367 -46.7917 -46.7917 -46.7917 -46.7917 -46.6990 -46.6990 -46.6990 -46.6990 -38.9917 -38.9917 -38.9917 -38.9917 -38.9848 -38.9848 -38.9848 -38.9848 -18.6373 -18.6373 -18.6373 -18.6373 -18.4831 -18.4831 -18.4831 -18.4831 -18.3770 -18.3770 -18.3770 -18.3770 -18.2433 -18.2433 -18.2433 -18.2433 -18.2021 -18.2021 -18.2021 -18.2021 -18.1156 -18.1156 -18.1156 -18.1156 -3.2151 -3.2151 -3.2151 -3.2151 -2.9962 -2.9962 -2.9962 -2.9962 -2.0433 -2.0433 -2.0433 -2.0433 -1.8932 -1.8932 -1.8932 -1.8932 -1.5628 -1.5628 -1.5628 -1.5628 -1.2134 -1.2134 -1.2134 -1.2134 -0.9245 -0.9245 -0.9245 -0.9245 -0.6227 -0.6227 -0.6227 -0.6227 -0.2633 -0.2633 -0.2633 -0.2633 0.2455 0.2455 0.2455 0.2455 0.5386 0.5386 0.5386 0.5386 0.7006 0.7006 0.7006 0.7006 0.7908 0.7908 0.7908 0.7908 1.1229 1.1229 1.1229 1.1229 1.2244 1.2244 1.2244 1.2244 1.2518 1.2518 1.2518 1.2518 1.4842 1.4842 1.4842 1.4842 1.5018 1.5018 1.5018 1.5018 2.4919 2.4919 2.4919 2.4919 2.6186 2.6186 2.6186 2.6186 3.0215 3.0215 3.0215 3.0215 5.3057 5.3057 5.3057 5.3057 5.4288 5.4288 5.4288 5.4288 13.2698 13.2698 13.2698 13.2698 14.6512 14.6512 14.6512 14.6512 14.8919 14.8919 14.8919 14.8919 15.6010 15.6010 15.6010 15.6010 16.5038 16.5039 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 0.1711 ( 23086 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2367 -51.2367 -51.2367 -51.2367 -46.7917 -46.7917 -46.7917 -46.7917 -46.6990 -46.6990 -46.6990 -46.6990 -38.9917 -38.9917 -38.9917 -38.9917 -38.9848 -38.9848 -38.9848 -38.9848 -18.6372 -18.6372 -18.6372 -18.6372 -18.4863 -18.4863 -18.4862 -18.4862 -18.3707 -18.3707 -18.3705 -18.3705 -18.2553 -18.2553 -18.2508 -18.2508 -18.1933 -18.1933 -18.1908 -18.1908 -18.1226 -18.1226 -18.1158 -18.1158 -3.2176 -3.2176 -3.2143 -3.2143 -2.9690 -2.9690 -2.9635 -2.9635 -2.0465 -2.0465 -2.0326 -2.0326 -1.9587 -1.9587 -1.9409 -1.9409 -1.6657 -1.6657 -1.6535 -1.6535 -1.2118 -1.2118 -1.2114 -1.2114 -0.8492 -0.8492 -0.8436 -0.8436 -0.4822 -0.4822 -0.4588 -0.4588 -0.2685 -0.2685 -0.2657 -0.2657 0.1939 0.1939 0.2091 0.2091 0.5077 0.5077 0.5400 0.5400 0.7026 0.7026 0.7030 0.7030 0.7212 0.7212 0.7281 0.7281 1.1386 1.1386 1.1423 1.1423 1.1838 1.1838 1.1909 1.1909 1.2599 1.2599 1.2676 1.2676 1.4597 1.4597 1.4719 1.4719 1.5115 1.5115 1.5247 1.5247 2.4907 2.4907 2.5167 2.5167 2.6136 2.6136 2.6502 2.6502 3.0174 3.0174 3.0337 3.0337 5.3056 5.3056 5.3063 5.3063 5.4183 5.4183 5.4197 5.4197 13.4359 13.4359 13.4384 13.4384 14.1600 14.1600 14.1633 14.1633 15.3188 15.3188 15.3301 15.3301 15.6679 15.6679 15.6712 15.6712 16.3116 16.3122 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 ( 23040 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2368 -51.2368 -51.2368 -51.2368 -46.7917 -46.7917 -46.7917 -46.7917 -46.6990 -46.6990 -46.6990 -46.6990 -38.9917 -38.9917 -38.9917 -38.9917 -38.9848 -38.9848 -38.9848 -38.9848 -18.6046 -18.6046 -18.6046 -18.6046 -18.5018 -18.5018 -18.5018 -18.5018 -18.3754 -18.3754 -18.3754 -18.3754 -18.2453 -18.2453 -18.2453 -18.2453 -18.2009 -18.2009 -18.2009 -18.2009 -18.1304 -18.1304 -18.1304 -18.1304 -3.3012 -3.3012 -3.3012 -3.3012 -3.0191 -3.0191 -3.0191 -3.0191 -2.0338 -2.0338 -2.0338 -2.0338 -1.8913 -1.8913 -1.8913 -1.8913 -1.4819 -1.4819 -1.4819 -1.4819 -1.0712 -1.0712 -1.0712 -1.0712 -1.0098 -1.0098 -1.0098 -1.0098 -0.7457 -0.7457 -0.7457 -0.7457 -0.1951 -0.1951 -0.1951 -0.1951 0.1458 0.1458 0.1458 0.1458 0.5691 0.5691 0.5691 0.5691 0.7847 0.7847 0.7847 0.7847 0.9251 0.9251 0.9251 0.9251 1.0343 1.0343 1.0343 1.0343 1.2639 1.2639 1.2639 1.2639 1.3421 1.3421 1.3421 1.3421 1.4043 1.4043 1.4043 1.4043 1.5142 1.5142 1.5142 1.5142 2.4398 2.4398 2.4398 2.4398 2.5919 2.5919 2.5919 2.5919 3.0647 3.0647 3.0647 3.0647 5.2040 5.2040 5.2040 5.2040 5.4214 5.4214 5.4214 5.4214 13.8146 13.8146 13.8146 13.8146 14.5789 14.5789 14.5789 14.5789 15.1686 15.1686 15.1686 15.1686 15.3230 15.3230 15.3230 15.3230 16.1096 16.1097 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 0.1711 ( 23040 PWs) bands (ev): -82.4675 -82.4675 -82.4675 -82.4675 -51.2368 -51.2368 -51.2368 -51.2368 -46.7917 -46.7917 -46.7917 -46.7917 -46.6990 -46.6990 -46.6990 -46.6990 -38.9917 -38.9917 -38.9917 -38.9917 -38.9848 -38.9848 -38.9848 -38.9848 -18.6028 -18.6028 -18.6028 -18.6028 -18.5044 -18.5044 -18.5044 -18.5044 -18.3794 -18.3794 -18.3794 -18.3794 -18.2430 -18.2430 -18.2430 -18.2430 -18.1848 -18.1848 -18.1848 -18.1848 -18.1438 -18.1438 -18.1438 -18.1438 -3.2996 -3.2996 -3.2996 -3.2996 -2.9784 -2.9784 -2.9784 -2.9784 -2.0294 -2.0294 -2.0294 -2.0294 -1.9537 -1.9537 -1.9537 -1.9537 -1.6944 -1.6944 -1.6944 -1.6944 -1.0778 -1.0778 -1.0778 -1.0778 -0.7946 -0.7946 -0.7946 -0.7946 -0.5962 -0.5962 -0.5962 -0.5962 -0.1686 -0.1686 -0.1686 -0.1686 0.1662 0.1662 0.1662 0.1662 0.4811 0.4811 0.4811 0.4811 0.6337 0.6337 0.6337 0.6337 0.9240 0.9240 0.9240 0.9240 1.0780 1.0780 1.0780 1.0780 1.2578 1.2578 1.2578 1.2578 1.3476 1.3476 1.3476 1.3476 1.3656 1.3656 1.3656 1.3656 1.5238 1.5238 1.5238 1.5238 2.4721 2.4721 2.4721 2.4721 2.6137 2.6137 2.6137 2.6137 3.0651 3.0651 3.0651 3.0651 5.2060 5.2060 5.2060 5.2060 5.4098 5.4098 5.4098 5.4098 14.0200 14.0200 14.0200 14.0200 14.5547 14.5547 14.5547 14.5547 14.6232 14.6232 14.6232 14.6232 15.8967 15.8967 15.8967 15.8968 16.0334 16.0334 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 3.5559 ev ! total energy = -1163.80085049 Ry Harris-Foulkes estimate = -1163.80085049 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -693.13176279 Ry hartree contribution = 402.60393959 Ry xc contribution = -191.30286619 Ry ewald contribution = -681.97016110 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Li2PdF6.save init_run : 8.68s CPU 8.98s WALL ( 1 calls) electrons : 246.26s CPU 254.03s WALL ( 1 calls) Called by init_run: wfcinit : 7.98s CPU 8.15s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 216.01s CPU 222.29s WALL ( 9 calls) sum_band : 28.79s CPU 29.45s WALL ( 9 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.12s CPU 0.13s WALL ( 10 calls) newd : 1.22s CPU 1.97s WALL ( 10 calls) mix_rho : 0.12s CPU 0.12s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.70s CPU 0.74s WALL ( 380 calls) cegterg : 209.33s CPU 215.20s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.90s CPU 0.90s WALL ( 180 calls) addusdens : 0.97s CPU 1.50s WALL ( 9 calls) Called by *egterg: h_psi : 136.62s CPU 137.58s WALL ( 799 calls) s_psi : 10.96s CPU 10.94s WALL ( 799 calls) g_psi : 0.44s CPU 0.47s WALL ( 599 calls) cdiaghg : 30.50s CPU 30.83s WALL ( 779 calls) cegterg:over : 14.19s CPU 14.23s WALL ( 599 calls) cegterg:upda : 12.10s CPU 12.14s WALL ( 599 calls) cegterg:last : 4.50s CPU 4.52s WALL ( 180 calls) cdiaghg:chol : 1.98s CPU 1.98s WALL ( 779 calls) cdiaghg:inve : 1.55s CPU 1.58s WALL ( 779 calls) cdiaghg:para : 2.71s CPU 2.69s WALL ( 1558 calls) Called by h_psi: h_psi:vloc : 113.63s CPU 114.34s WALL ( 799 calls) h_psi:vnl : 21.78s CPU 21.93s WALL ( 799 calls) add_vuspsi : 10.67s CPU 10.69s WALL ( 799 calls) General routines calbec : 15.04s CPU 15.19s WALL ( 979 calls) fft : 0.27s CPU 0.27s WALL ( 294 calls) ffts : 0.04s CPU 0.05s WALL ( 76 calls) fftw : 125.01s CPU 126.21s WALL ( 370712 calls) interpolate : 0.12s CPU 0.12s WALL ( 76 calls) Parallel routines fft_scatter : 37.13s CPU 38.58s WALL ( 371082 calls) PWSCF : 4m25.71s CPU 4m37.33s WALL This run was terminated on: 18: 5:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=