Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 0:52 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 70 70 19 5202 5202 752 Max 71 71 21 5207 5207 757 Sum 2537 2537 697 187327 187327 27171 bravais-lattice index = 14 lattice parameter (alat) = 8.7751 a.u. unit-cell volume = 1325.4797 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.775094 celldm(2)= 1.000000 celldm(3)= 1.961633 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 1.961633 ) 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 0.509779 ) 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Li 3.00 6.94100 Li( 1.00) Ru 16.00 101.07000 Ru( 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 ) ( 0.9808165 ) 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 ) ( 0.9808165 ) 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 ) ( -0.9808165 ) 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 ) ( -0.9808165 ) 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 ) ( -0.9808165 ) 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 ) ( -0.9808165 ) 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 ) ( 0.9808165 ) 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 ) ( 0.9808165 ) 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 0.1699264), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1699264), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1699264), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1699264), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1699264), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1699264), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1699264), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1699264), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1699264), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1699264), 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: 187327 G-vectors FFT dimensions: ( 60, 60, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.10 Mb ( 1318, 154) NL pseudopotentials 2.94 Mb ( 659, 292) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5207) G-vector shells 0.02 Mb ( 2326) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.39 Mb ( 1318, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 1.37 Mb ( 292, 2, 154) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 127.98002, renormalised to 128.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 111.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 33.5 secs total energy = -1018.78715323 Ry Harris-Foulkes estimate = -1023.05899245 Ry estimated scf accuracy < 5.20913658 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-03, avg # of iterations = 3.1 total cpu time spent up to now is 63.2 secs total energy = -1017.00713246 Ry Harris-Foulkes estimate = -1026.49237005 Ry estimated scf accuracy < 26.66776523 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-03, avg # of iterations = 2.1 total cpu time spent up to now is 89.7 secs total energy = -1021.71117886 Ry Harris-Foulkes estimate = -1021.86976731 Ry estimated scf accuracy < 0.67150351 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-04, avg # of iterations = 1.6 total cpu time spent up to now is 109.1 secs total energy = -1021.71038008 Ry Harris-Foulkes estimate = -1021.76316258 Ry estimated scf accuracy < 0.24031012 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 2.0 total cpu time spent up to now is 129.0 secs total energy = -1021.70177029 Ry Harris-Foulkes estimate = -1021.73010401 Ry estimated scf accuracy < 0.08610715 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-05, avg # of iterations = 3.1 total cpu time spent up to now is 150.2 secs total energy = -1021.71476309 Ry Harris-Foulkes estimate = -1021.71783154 Ry estimated scf accuracy < 0.01118969 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-06, avg # of iterations = 4.0 total cpu time spent up to now is 172.4 secs total energy = -1021.71587198 Ry Harris-Foulkes estimate = -1021.71696377 Ry estimated scf accuracy < 0.00380828 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-06, avg # of iterations = 2.0 total cpu time spent up to now is 192.5 secs total energy = -1021.71633960 Ry Harris-Foulkes estimate = -1021.71638609 Ry estimated scf accuracy < 0.00011536 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-08, avg # of iterations = 3.0 total cpu time spent up to now is 218.3 secs total energy = -1021.71636532 Ry Harris-Foulkes estimate = -1021.71636804 Ry estimated scf accuracy < 0.00000721 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-09, avg # of iterations = 2.5 total cpu time spent up to now is 242.0 secs total energy = -1021.71636641 Ry Harris-Foulkes estimate = -1021.71636651 Ry estimated scf accuracy < 0.00000069 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-10, avg # of iterations = 1.7 total cpu time spent up to now is 261.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23335 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5921 -40.5921 -40.5920 -40.5920 -38.9845 -38.9845 -38.9805 -38.9805 -38.9796 -38.9796 -38.9755 -38.9755 -37.5143 -37.5143 -37.5143 -37.5143 -37.3200 -37.3200 -37.3200 -37.3200 -18.8736 -18.8736 -18.7875 -18.7875 -18.3918 -18.3918 -18.2301 -18.2301 -18.2157 -18.2157 -18.2157 -18.2157 -18.2096 -18.2096 -18.1686 -18.1686 -18.1608 -18.1608 -17.9438 -17.9438 -17.9159 -17.9159 -17.9077 -17.9077 -2.6355 -2.6355 -2.5537 -2.5537 -2.0082 -2.0082 -1.9986 -1.9986 -1.7694 -1.7694 -1.5081 -1.5081 -1.4193 -1.4193 -1.2548 -1.2548 -0.9162 -0.9162 -0.8709 -0.8709 -0.8683 -0.8683 -0.5844 -0.5844 -0.5041 -0.5041 -0.1665 -0.1665 -0.1469 -0.1469 -0.0540 -0.0540 -0.0492 -0.0492 0.0814 0.0814 0.1262 0.1262 0.2321 0.2321 0.2969 0.2969 0.3130 0.3130 0.3777 0.3777 0.4147 0.4147 0.7862 0.7862 0.8104 0.8104 1.1474 1.1474 1.1496 1.1496 1.1802 1.1802 1.2426 1.2426 1.3267 1.3267 1.3516 1.3516 1.3571 1.3571 1.4165 1.4165 1.4537 1.4537 1.7982 1.7982 4.4787 4.4787 4.5096 4.5096 4.6603 4.6603 4.6757 4.6757 4.8331 4.8331 4.8397 4.8397 7.7428 7.7428 7.7791 7.7791 7.7885 7.7885 7.7954 7.7954 10.5155 10.5155 12.4613 12.4613 13.1302 13.1302 14.7529 14.7529 14.7974 14.7974 16.6638 16.6638 16.9159 16.9160 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 0.9293 0.9293 0.8099 0.8099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1699 ( 23396 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5921 -40.5921 -40.5920 -40.5920 -38.9840 -38.9840 -38.9824 -38.9824 -38.9777 -38.9777 -38.9761 -38.9761 -37.5143 -37.5143 -37.5143 -37.5143 -37.3200 -37.3200 -37.3200 -37.3200 -18.8525 -18.8525 -18.8094 -18.8094 -18.3760 -18.3760 -18.3206 -18.3206 -18.2273 -18.2273 -18.2267 -18.2267 -18.1625 -18.1625 -18.1571 -18.1571 -18.0749 -18.0749 -17.9734 -17.9734 -17.9203 -17.9203 -17.9201 -17.9201 -2.6147 -2.6147 -2.5737 -2.5737 -1.9675 -1.9675 -1.9621 -1.9621 -1.6960 -1.6960 -1.5216 -1.5216 -1.4538 -1.4538 -1.3291 -1.3291 -1.0110 -1.0110 -1.0009 -1.0009 -0.9170 -0.9170 -0.7712 -0.7712 -0.2815 -0.2815 -0.0990 -0.0990 -0.0943 -0.0943 -0.0022 -0.0022 0.0172 0.0172 0.1233 0.1233 0.1623 0.1623 0.1802 0.1802 0.2736 0.2736 0.2800 0.2800 0.5302 0.5302 0.5688 0.5688 0.9029 0.9029 0.9218 0.9218 0.9295 0.9295 0.9525 0.9525 1.0833 1.0833 1.1115 1.1115 1.3088 1.3088 1.3223 1.3223 1.4021 1.4021 1.4224 1.4224 1.5882 1.5882 1.7478 1.7478 4.5123 4.5123 4.5306 4.5306 4.6440 4.6440 4.6550 4.6550 4.8349 4.8349 4.8375 4.8375 7.7586 7.7586 7.7704 7.7704 7.7782 7.7782 7.7892 7.7892 10.8004 10.8004 11.5911 11.5911 14.1583 14.1583 15.0565 15.0565 15.0959 15.0959 15.4811 15.4811 15.9948 15.9948 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 0.9776 0.9776 0.9510 0.9510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23393 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5922 -40.5922 -40.5920 -40.5920 -38.9842 -38.9842 -38.9808 -38.9808 -38.9793 -38.9793 -38.9758 -38.9758 -37.5144 -37.5144 -37.5143 -37.5143 -37.3200 -37.3200 -37.3200 -37.3200 -18.8355 -18.8355 -18.7554 -18.7554 -18.4011 -18.4011 -18.2665 -18.2665 -18.2407 -18.2407 -18.2208 -18.2208 -18.2036 -18.2036 -18.1882 -18.1882 -18.1479 -18.1479 -17.9494 -17.9494 -17.9148 -17.9148 -17.9034 -17.9034 -2.5237 -2.5237 -2.4561 -2.4561 -2.0115 -2.0115 -1.9943 -1.9943 -1.7844 -1.7844 -1.4566 -1.4566 -1.4091 -1.4091 -1.2154 -1.2154 -1.0382 -1.0382 -1.0000 -1.0000 -0.9684 -0.9684 -0.6847 -0.6847 -0.5265 -0.5265 -0.2553 -0.2553 -0.1921 -0.1921 -0.0147 -0.0147 0.0112 0.0112 0.0817 0.0817 0.1352 0.1352 0.2585 0.2585 0.3392 0.3392 0.3962 0.3962 0.4904 0.4904 0.5403 0.5403 0.7765 0.7765 0.9237 0.9237 0.9998 0.9998 1.1218 1.1218 1.1529 1.1529 1.2164 1.2164 1.2870 1.2870 1.3043 1.3043 1.3332 1.3332 1.4077 1.4077 1.4694 1.4694 1.7415 1.7415 4.4818 4.4818 4.5178 4.5178 4.6408 4.6408 4.6656 4.6656 4.8068 4.8068 4.8191 4.8191 7.7870 7.7870 7.7905 7.7905 7.8466 7.8466 7.8472 7.8472 10.7980 10.7980 12.6157 12.6157 13.2942 13.2942 14.4453 14.4453 15.0013 15.0013 16.1244 16.1244 16.2632 16.2632 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 0.9822 0.9822 0.8992 0.8992 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1699 ( 23400 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5921 -40.5921 -40.5921 -40.5921 -38.9837 -38.9837 -38.9823 -38.9823 -38.9778 -38.9778 -38.9763 -38.9763 -37.5144 -37.5144 -37.5143 -37.5143 -37.3200 -37.3200 -37.3200 -37.3200 -18.8161 -18.8161 -18.7760 -18.7760 -18.3860 -18.3860 -18.3360 -18.3360 -18.2335 -18.2335 -18.2326 -18.2326 -18.1788 -18.1788 -18.1729 -18.1729 -18.0863 -18.0863 -17.9923 -17.9923 -17.9146 -17.9146 -17.9022 -17.9022 -2.5079 -2.5079 -2.4738 -2.4738 -1.9793 -1.9793 -1.9707 -1.9707 -1.7138 -1.7138 -1.5708 -1.5708 -1.3609 -1.3609 -1.2658 -1.2658 -1.1479 -1.1479 -1.0758 -1.0758 -0.9235 -0.9235 -0.7320 -0.7320 -0.3892 -0.3892 -0.2152 -0.2152 -0.2038 -0.2038 -0.0725 -0.0725 0.0237 0.0237 0.0661 0.0661 0.1725 0.1725 0.2064 0.2064 0.4047 0.4047 0.4457 0.4457 0.5640 0.5640 0.6861 0.6861 0.8558 0.8558 0.8792 0.8792 0.9881 0.9881 1.0141 1.0141 1.0445 1.0445 1.0828 1.0828 1.2800 1.2800 1.3130 1.3130 1.3425 1.3425 1.3842 1.3842 1.5895 1.5895 1.7066 1.7066 4.5103 4.5103 4.5330 4.5330 4.6260 4.6260 4.6486 4.6486 4.8040 4.8040 4.8195 4.8195 7.7703 7.7703 7.7723 7.7723 7.8541 7.8541 7.8558 7.8558 11.0752 11.0752 11.8222 11.8222 14.2301 14.2301 14.7389 14.7389 15.2327 15.2327 15.4395 15.4395 15.5887 15.5887 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 0.9939 0.9939 0.9689 0.9689 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 23414 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5922 -40.5922 -40.5921 -40.5921 -38.9835 -38.9835 -38.9815 -38.9815 -38.9785 -38.9785 -38.9765 -38.9765 -37.5145 -37.5145 -37.5145 -37.5145 -37.3201 -37.3201 -37.3201 -37.3201 -18.7373 -18.7373 -18.6794 -18.6794 -18.4120 -18.4120 -18.3327 -18.3327 -18.2838 -18.2838 -18.2546 -18.2546 -18.2448 -18.2448 -18.2319 -18.2319 -18.0937 -18.0937 -17.9796 -17.9796 -17.9033 -17.9033 -17.8861 -17.8861 -2.2721 -2.2721 -2.2590 -2.2590 -2.0105 -2.0105 -1.9784 -1.9784 -1.7425 -1.7425 -1.5622 -1.5622 -1.2751 -1.2751 -1.2016 -1.2016 -1.1872 -1.1872 -1.1417 -1.1417 -0.8938 -0.8938 -0.8381 -0.8381 -0.5526 -0.5526 -0.5102 -0.5102 -0.4848 -0.4848 -0.1176 -0.1176 0.0352 0.0352 0.0953 0.0953 0.1466 0.1466 0.2938 0.2938 0.4349 0.4349 0.6519 0.6519 0.6650 0.6650 0.7176 0.7176 0.7901 0.7901 0.8296 0.8296 0.9159 0.9159 0.9420 0.9420 1.1460 1.1460 1.2106 1.2106 1.2682 1.2682 1.2825 1.2825 1.3379 1.3379 1.4802 1.4802 1.4987 1.4987 1.5841 1.5841 4.4777 4.4777 4.5346 4.5346 4.5912 4.5912 4.6327 4.6327 4.7604 4.7604 4.7818 4.7818 7.7925 7.7925 7.7955 7.7955 7.9798 7.9798 8.0187 8.0187 11.5379 11.5379 12.9986 12.9986 13.7509 13.7509 13.7868 13.7868 15.1820 15.1820 15.2834 15.2834 15.6367 15.6367 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 0.9995 0.9995 0.9901 0.9901 0.0084 0.0084 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1699 ( 23405 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5922 -40.5922 -40.5922 -40.5922 -38.9832 -38.9832 -38.9823 -38.9823 -38.9778 -38.9778 -38.9768 -38.9768 -37.5145 -37.5145 -37.5145 -37.5145 -37.3201 -37.3201 -37.3201 -37.3201 -18.7238 -18.7238 -18.6950 -18.6950 -18.4008 -18.4008 -18.3677 -18.3677 -18.2821 -18.2821 -18.2719 -18.2719 -18.2086 -18.2086 -18.2058 -18.2058 -18.0858 -18.0858 -18.0253 -18.0253 -17.8944 -17.8944 -17.8782 -17.8782 -2.2761 -2.2761 -2.2673 -2.2673 -2.0062 -2.0062 -1.9910 -1.9910 -1.6964 -1.6964 -1.6365 -1.6365 -1.3222 -1.3222 -1.2518 -1.2518 -1.1001 -1.1001 -1.0515 -1.0515 -0.8173 -0.8173 -0.6887 -0.6887 -0.5926 -0.5926 -0.5401 -0.5401 -0.5003 -0.5003 -0.3355 -0.3355 -0.0269 -0.0269 0.0673 0.0673 0.2107 0.2107 0.2698 0.2698 0.4179 0.4179 0.4717 0.4717 0.7725 0.7725 0.8288 0.8288 0.8657 0.8657 0.8713 0.8713 0.9476 0.9476 0.9867 0.9867 1.0376 1.0376 1.1435 1.1435 1.2818 1.2818 1.3369 1.3369 1.3469 1.3469 1.4342 1.4342 1.5402 1.5402 1.5798 1.5798 4.4898 4.4898 4.5196 4.5196 4.5935 4.5935 4.6211 4.6211 4.7569 4.7569 4.7903 4.7903 7.7733 7.7733 7.7751 7.7751 7.9943 7.9943 8.0134 8.0134 11.7975 11.7975 12.4470 12.4470 13.8658 13.8658 14.5047 14.5047 14.5680 14.5680 15.3744 15.3744 15.9036 15.9036 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 0.9994 0.9994 0.9958 0.9958 0.0108 0.0108 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23428 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5922 -40.5922 -40.5922 -40.5922 -38.9825 -38.9825 -38.9825 -38.9825 -38.9775 -38.9775 -38.9775 -38.9775 -37.5146 -37.5146 -37.5146 -37.5146 -37.3202 -37.3202 -37.3202 -37.3202 -18.6477 -18.6477 -18.6477 -18.6477 -18.3975 -18.3975 -18.3975 -18.3975 -18.3156 -18.3156 -18.3156 -18.3156 -18.2444 -18.2444 -18.2444 -18.2444 -18.0324 -18.0324 -18.0324 -18.0324 -17.8852 -17.8852 -17.8852 -17.8852 -2.1615 -2.1615 -2.1615 -2.1615 -1.9855 -1.9855 -1.9855 -1.9855 -1.5968 -1.5968 -1.5968 -1.5968 -1.3375 -1.3375 -1.3375 -1.3375 -1.1102 -1.1102 -1.1102 -1.1102 -0.8547 -0.8547 -0.8547 -0.8547 -0.6600 -0.6600 -0.6600 -0.6600 -0.3521 -0.3521 -0.3521 -0.3521 -0.0098 -0.0098 -0.0098 -0.0098 0.2144 0.2144 0.2144 0.2144 0.5182 0.5182 0.5182 0.5182 0.6399 0.6399 0.6399 0.6399 0.9736 0.9736 0.9736 0.9736 0.9808 0.9808 0.9808 0.9808 1.1939 1.1939 1.1939 1.1939 1.2529 1.2529 1.2529 1.2529 1.4408 1.4408 1.4408 1.4408 1.4723 1.4723 1.4723 1.4723 4.4977 4.4977 4.4977 4.4977 4.5944 4.5944 4.5944 4.5944 4.7537 4.7537 4.7537 4.7537 7.7966 7.7966 7.7966 7.7966 8.0715 8.0715 8.0715 8.0715 12.4862 12.4862 12.4862 12.4862 14.1503 14.1503 14.1503 14.1503 14.4571 14.4571 14.4571 14.4571 16.5246 16.5246 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 0.9994 0.9994 0.9994 0.9994 0.0135 0.0135 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1699 ( 23422 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5922 -40.5922 -40.5922 -40.5922 -38.9826 -38.9826 -38.9826 -38.9826 -38.9774 -38.9774 -38.9774 -38.9774 -37.5146 -37.5146 -37.5145 -37.5145 -37.3202 -37.3202 -37.3201 -37.3201 -18.6492 -18.6492 -18.6491 -18.6491 -18.3960 -18.3960 -18.3959 -18.3959 -18.3301 -18.3301 -18.3261 -18.3261 -18.2156 -18.2156 -18.2144 -18.2144 -18.0682 -18.0682 -18.0496 -18.0496 -17.8838 -17.8838 -17.8678 -17.8678 -2.1826 -2.1826 -2.1749 -2.1749 -2.0138 -2.0138 -2.0019 -2.0019 -1.6025 -1.6025 -1.5851 -1.5851 -1.3357 -1.3357 -1.3157 -1.3157 -0.9689 -0.9689 -0.9601 -0.9601 -0.8450 -0.8450 -0.8444 -0.8444 -0.5929 -0.5929 -0.5893 -0.5893 -0.5415 -0.5415 -0.5326 -0.5326 -0.0027 -0.0027 0.0014 0.0014 0.1892 0.1892 0.1951 0.1951 0.2662 0.2662 0.2784 0.2784 0.8578 0.8578 0.8637 0.8637 0.9361 0.9361 0.9468 0.9468 1.0323 1.0323 1.0493 1.0493 1.1520 1.1520 1.1679 1.1679 1.3205 1.3205 1.3219 1.3219 1.4149 1.4149 1.4261 1.4261 1.4603 1.4603 1.4693 1.4693 4.4734 4.4734 4.4988 4.4988 4.5849 4.5849 4.5952 4.5952 4.7438 4.7438 4.7788 4.7788 7.7758 7.7758 7.7770 7.7770 8.0756 8.0756 8.0758 8.0758 12.6954 12.6954 12.6982 12.6982 13.5520 13.5520 13.5542 13.5542 14.9792 14.9792 14.9894 14.9894 16.7485 16.7494 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 0.9997 0.9997 0.9994 0.9994 0.0277 0.0277 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 23390 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5922 -40.5922 -40.5921 -40.5921 -38.9840 -38.9840 -38.9810 -38.9810 -38.9790 -38.9790 -38.9760 -38.9760 -37.5145 -37.5145 -37.5144 -37.5144 -37.3201 -37.3201 -37.3201 -37.3201 -18.8054 -18.8054 -18.7224 -18.7224 -18.4192 -18.4192 -18.3083 -18.3083 -18.2471 -18.2471 -18.2250 -18.2250 -18.2076 -18.2076 -18.1854 -18.1854 -18.1270 -18.1270 -17.9597 -17.9597 -17.9245 -17.9245 -17.8993 -17.8993 -2.5921 -2.5921 -2.2504 -2.2504 -2.0404 -2.0404 -1.9754 -1.9754 -1.7610 -1.7610 -1.4906 -1.4906 -1.3384 -1.3384 -1.2042 -1.2042 -1.1315 -1.1315 -1.0940 -1.0940 -1.0100 -1.0100 -0.7355 -0.7355 -0.5730 -0.5730 -0.4052 -0.4052 -0.1349 -0.1349 -0.0138 -0.0138 0.0434 0.0434 0.0908 0.0908 0.1527 0.1527 0.3080 0.3080 0.3829 0.3829 0.4412 0.4412 0.6109 0.6109 0.6344 0.6344 0.8282 0.8282 0.9114 0.9114 0.9940 0.9940 1.0397 1.0397 1.1204 1.1204 1.1535 1.1535 1.2435 1.2435 1.3172 1.3172 1.3434 1.3434 1.4059 1.4059 1.4477 1.4477 1.6949 1.6949 4.4960 4.4960 4.5218 4.5218 4.6285 4.6285 4.6488 4.6488 4.7854 4.7854 4.8028 4.8028 7.7390 7.7390 7.7825 7.7825 7.7976 7.7976 8.0139 8.0139 11.0745 11.0745 12.7813 12.7813 13.4514 13.4514 14.4476 14.4476 14.9129 14.9129 16.2015 16.2015 16.2954 16.2955 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 0.9927 0.9927 0.9684 0.9684 0.0013 0.0013 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1699 ( 23365 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5922 -40.5922 -40.5921 -40.5921 -38.9836 -38.9836 -38.9823 -38.9823 -38.9778 -38.9778 -38.9764 -38.9764 -37.5145 -37.5145 -37.5144 -37.5144 -37.3201 -37.3201 -37.3201 -37.3201 -18.7910 -18.7910 -18.7381 -18.7381 -18.4043 -18.4043 -18.3579 -18.3579 -18.2443 -18.2443 -18.2370 -18.2370 -18.1817 -18.1817 -18.1697 -18.1697 -18.0852 -18.0852 -18.0007 -18.0007 -17.9328 -17.9328 -17.8884 -17.8884 -2.5927 -2.5927 -2.2520 -2.2520 -1.9924 -1.9924 -1.9800 -1.9800 -1.7089 -1.7089 -1.5706 -1.5706 -1.3122 -1.3122 -1.2601 -1.2601 -1.1802 -1.1802 -1.1384 -1.1384 -0.9679 -0.9679 -0.7886 -0.7886 -0.4797 -0.4797 -0.3664 -0.3664 -0.2030 -0.2030 -0.0561 -0.0561 0.0964 0.0964 0.1174 0.1174 0.1566 0.1566 0.2876 0.2876 0.3858 0.3858 0.5137 0.5137 0.6353 0.6353 0.7504 0.7504 0.8131 0.8131 0.9267 0.9267 1.0000 1.0000 1.0284 1.0284 1.0491 1.0491 1.0897 1.0897 1.2292 1.2292 1.2663 1.2663 1.2922 1.2922 1.3659 1.3659 1.5739 1.5739 1.6808 1.6808 4.5182 4.5182 4.5355 4.5355 4.6108 4.6108 4.6410 4.6410 4.7790 4.7790 4.8055 4.8055 7.7429 7.7429 7.7702 7.7702 7.7753 7.7753 8.0223 8.0223 11.3412 11.3412 12.0488 12.0488 14.3217 14.3217 14.7151 14.7151 15.1791 15.1791 15.4291 15.4291 15.5040 15.5040 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 0.9980 0.9980 0.9820 0.9820 0.0021 0.0021 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 23391 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5922 -40.5922 -40.5922 -40.5922 -38.9834 -38.9834 -38.9817 -38.9817 -38.9784 -38.9784 -38.9766 -38.9766 -37.5146 -37.5146 -37.5146 -37.5146 -37.3202 -37.3202 -37.3202 -37.3202 -18.7265 -18.7265 -18.6494 -18.6494 -18.4516 -18.4516 -18.3715 -18.3715 -18.2573 -18.2573 -18.2439 -18.2439 -18.2360 -18.2360 -18.2146 -18.2146 -18.0820 -18.0820 -17.9858 -17.9858 -17.9242 -17.9242 -17.8961 -17.8961 -2.5141 -2.5141 -2.1604 -2.1604 -2.0597 -2.0597 -1.9784 -1.9784 -1.6461 -1.6461 -1.5247 -1.5247 -1.3745 -1.3745 -1.2235 -1.2235 -1.1790 -1.1790 -1.0784 -1.0784 -0.9700 -0.9700 -0.8540 -0.8540 -0.5918 -0.5918 -0.4969 -0.4969 -0.2124 -0.2124 -0.1879 -0.1879 0.0099 0.0099 0.0623 0.0623 0.1857 0.1857 0.4126 0.4126 0.4838 0.4838 0.6129 0.6129 0.6855 0.6855 0.7206 0.7206 0.8087 0.8087 0.8743 0.8743 0.9469 0.9469 0.9546 0.9546 1.0811 1.0811 1.1756 1.1756 1.2643 1.2643 1.2790 1.2790 1.3738 1.3738 1.4447 1.4447 1.4564 1.4564 1.5693 1.5693 4.5018 4.5018 4.5459 4.5459 4.5779 4.5779 4.6118 4.6118 4.7521 4.7521 4.7760 4.7760 7.7818 7.7818 7.7916 7.7916 7.8088 7.8088 8.0753 8.0753 11.7939 11.7939 13.2004 13.2004 13.8865 13.8865 13.9162 13.9162 15.3155 15.3155 15.3914 15.3914 15.4261 15.4261 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 0.9998 0.9998 0.9979 0.9979 0.0153 0.0153 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1699 ( 23405 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5922 -40.5922 -40.5922 -40.5922 -38.9831 -38.9831 -38.9823 -38.9823 -38.9777 -38.9777 -38.9769 -38.9769 -37.5146 -37.5146 -37.5145 -37.5145 -37.3202 -37.3202 -37.3201 -37.3201 -18.7199 -18.7199 -18.6577 -18.6577 -18.4418 -18.4418 -18.3982 -18.3982 -18.2595 -18.2595 -18.2487 -18.2487 -18.2082 -18.2082 -18.1979 -18.1979 -18.0752 -18.0752 -18.0257 -18.0257 -17.9229 -17.9229 -17.8832 -17.8832 -2.5188 -2.5188 -2.1604 -2.1604 -2.0149 -2.0149 -1.9972 -1.9972 -1.6857 -1.6857 -1.5039 -1.5039 -1.4048 -1.4048 -1.2941 -1.2941 -1.1018 -1.1018 -1.0221 -1.0221 -0.9881 -0.9881 -0.8038 -0.8038 -0.5983 -0.5983 -0.4755 -0.4755 -0.3959 -0.3959 -0.1731 -0.1731 0.0466 0.0466 0.1323 0.1323 0.2452 0.2452 0.3700 0.3700 0.4175 0.4175 0.4754 0.4754 0.6794 0.6794 0.8041 0.8041 0.8920 0.8920 0.9577 0.9577 0.9728 0.9728 0.9856 0.9856 1.0472 1.0472 1.1544 1.1544 1.2219 1.2219 1.2497 1.2497 1.3341 1.3341 1.4120 1.4120 1.4988 1.4988 1.5959 1.5959 4.5100 4.5100 4.5322 4.5322 4.5786 4.5786 4.6130 4.6130 4.7480 4.7480 4.7837 4.7837 7.7675 7.7675 7.7726 7.7726 7.8104 7.8104 8.0810 8.0810 12.0396 12.0396 12.6601 12.6601 14.0234 14.0234 14.6331 14.6331 14.6492 14.6492 15.5038 15.5038 15.6481 15.6481 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 0.9998 0.9998 0.9977 0.9977 0.0205 0.0205 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23426 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5922 -40.5922 -40.5922 -40.5922 -38.9825 -38.9825 -38.9825 -38.9825 -38.9775 -38.9775 -38.9775 -38.9775 -37.5146 -37.5146 -37.5146 -37.5146 -37.3202 -37.3202 -37.3202 -37.3202 -18.6424 -18.6424 -18.6424 -18.6424 -18.4334 -18.4334 -18.4334 -18.4334 -18.2650 -18.2650 -18.2650 -18.2650 -18.2454 -18.2454 -18.2454 -18.2454 -18.0301 -18.0301 -18.0301 -18.0301 -17.9052 -17.9052 -17.9052 -17.9052 -2.3251 -2.3251 -2.3251 -2.3251 -2.0283 -2.0283 -2.0283 -2.0283 -1.5569 -1.5569 -1.5569 -1.5569 -1.3513 -1.3513 -1.3513 -1.3513 -1.1391 -1.1391 -1.1391 -1.1391 -0.7507 -0.7507 -0.7507 -0.7507 -0.4538 -0.4538 -0.4538 -0.4538 -0.4037 -0.4037 -0.4037 -0.4037 -0.0786 -0.0786 -0.0786 -0.0786 0.3367 0.3367 0.3367 0.3367 0.4807 0.4807 0.4807 0.4807 0.6515 0.6515 0.6515 0.6515 0.9535 0.9535 0.9535 0.9535 1.0376 1.0376 1.0376 1.0376 1.1423 1.1423 1.1423 1.1423 1.2777 1.2777 1.2777 1.2777 1.4194 1.4194 1.4194 1.4194 1.4518 1.4518 1.4518 1.4518 4.5184 4.5184 4.5184 4.5184 4.5775 4.5775 4.5775 4.5775 4.7527 4.7527 4.7527 4.7527 7.7888 7.7888 7.7888 7.7888 7.9711 7.9711 7.9711 7.9711 12.7144 12.7144 12.7144 12.7144 14.2906 14.2906 14.2906 14.2906 14.5816 14.5816 14.5816 14.5816 16.2625 16.2625 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 0.9998 0.9998 0.9998 0.9998 0.0146 0.0146 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1699 ( 23396 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5922 -40.5922 -40.5922 -40.5922 -38.9826 -38.9826 -38.9825 -38.9825 -38.9774 -38.9774 -38.9774 -38.9774 -37.5147 -37.5147 -37.5146 -37.5146 -37.3202 -37.3202 -37.3202 -37.3202 -18.6429 -18.6429 -18.6429 -18.6429 -18.4378 -18.4378 -18.4372 -18.4372 -18.2713 -18.2713 -18.2678 -18.2678 -18.2240 -18.2240 -18.2227 -18.2227 -18.0611 -18.0611 -18.0425 -18.0425 -17.9044 -17.9044 -17.8885 -17.8885 -2.3358 -2.3358 -2.3316 -2.3316 -2.0167 -2.0167 -2.0092 -2.0092 -1.5861 -1.5861 -1.5716 -1.5716 -1.3961 -1.3961 -1.3803 -1.3803 -1.0404 -1.0404 -1.0311 -1.0311 -0.7125 -0.7125 -0.7020 -0.7020 -0.5950 -0.5950 -0.5839 -0.5839 -0.3879 -0.3879 -0.3874 -0.3874 0.0255 0.0255 0.0380 0.0380 0.2179 0.2179 0.2198 0.2198 0.3636 0.3636 0.3705 0.3705 0.8092 0.8092 0.8188 0.8188 0.9601 0.9601 0.9770 0.9770 1.0192 1.0192 1.0235 1.0235 1.1389 1.1389 1.1470 1.1470 1.2598 1.2598 1.2630 1.2630 1.4078 1.4078 1.4094 1.4094 1.4675 1.4675 1.4679 1.4679 4.4960 4.4960 4.5157 4.5157 4.5753 4.5753 4.5875 4.5875 4.7429 4.7429 4.7757 4.7757 7.7694 7.7694 7.7717 7.7717 7.9758 7.9758 7.9768 7.9768 12.9108 12.9108 12.9138 12.9138 13.7164 13.7164 13.7190 13.7190 15.1010 15.1010 15.1111 15.1111 16.4172 16.4176 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 0.9999 0.9999 0.9996 0.9996 0.0296 0.0296 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23420 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5923 -40.5923 -40.5923 -40.5923 -38.9830 -38.9830 -38.9820 -38.9820 -38.9780 -38.9780 -38.9770 -38.9770 -37.5147 -37.5147 -37.5147 -37.5147 -37.3203 -37.3203 -37.3203 -37.3203 -18.6937 -18.6937 -18.6126 -18.6126 -18.4813 -18.4813 -18.4012 -18.4012 -18.2544 -18.2544 -18.2435 -18.2435 -18.2167 -18.2167 -18.2069 -18.2069 -18.0550 -18.0550 -18.0027 -18.0027 -17.9480 -17.9480 -17.9220 -17.9220 -2.6479 -2.6479 -2.3581 -2.3581 -2.1223 -2.1223 -2.0432 -2.0432 -1.5977 -1.5977 -1.4430 -1.4430 -1.4191 -1.4191 -1.2027 -1.2027 -1.0999 -1.0999 -0.9271 -0.9271 -0.8847 -0.8847 -0.7491 -0.7491 -0.7242 -0.7242 -0.4385 -0.4385 -0.2500 -0.2500 -0.1913 -0.1913 -0.1590 -0.1590 0.1088 0.1088 0.4112 0.4112 0.4411 0.4411 0.5366 0.5366 0.5710 0.5710 0.6691 0.6691 0.7803 0.7803 0.8100 0.8100 0.8558 0.8558 0.9557 0.9557 1.0373 1.0373 1.0613 1.0613 1.1810 1.1810 1.2926 1.2926 1.3047 1.3047 1.3759 1.3759 1.3960 1.3960 1.4305 1.4305 1.5098 1.5098 4.5186 4.5186 4.5333 4.5333 4.5668 4.5668 4.5791 4.5791 4.7490 4.7490 4.7729 4.7729 7.6882 7.6882 7.7711 7.7711 7.7868 7.7868 7.9624 7.9624 12.4556 12.4556 13.7588 13.7588 13.9431 13.9431 14.3104 14.3104 15.2304 15.2304 15.4643 15.4643 15.5190 15.5190 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 0.9999 0.9999 0.9998 0.9998 0.0191 0.0191 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1699 ( 23411 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5923 -40.5923 -40.5923 -40.5923 -38.9828 -38.9828 -38.9823 -38.9823 -38.9776 -38.9776 -38.9771 -38.9771 -37.5148 -37.5148 -37.5147 -37.5147 -37.3203 -37.3203 -37.3203 -37.3203 -18.6916 -18.6916 -18.6147 -18.6147 -18.4784 -18.4784 -18.4153 -18.4153 -18.2571 -18.2571 -18.2346 -18.2346 -18.2123 -18.2123 -18.1909 -18.1909 -18.0544 -18.0544 -18.0266 -18.0266 -17.9539 -17.9539 -17.9079 -17.9079 -2.6504 -2.6504 -2.3603 -2.3603 -2.0397 -2.0397 -2.0098 -2.0098 -1.6486 -1.6486 -1.4762 -1.4762 -1.4250 -1.4250 -1.3371 -1.3371 -1.1422 -1.1422 -0.9718 -0.9718 -0.9240 -0.9240 -0.6954 -0.6954 -0.6155 -0.6155 -0.5372 -0.5372 -0.2031 -0.2031 -0.0300 -0.0300 0.0294 0.0294 0.0992 0.0992 0.3311 0.3311 0.4325 0.4325 0.4934 0.4934 0.5735 0.5735 0.6420 0.6420 0.7744 0.7744 0.8015 0.8015 0.8832 0.8832 0.9004 0.9004 1.0114 1.0114 1.1562 1.1562 1.1643 1.1643 1.2370 1.2370 1.3101 1.3101 1.3515 1.3515 1.3796 1.3796 1.4035 1.4035 1.5550 1.5550 4.5170 4.5170 4.5282 4.5282 4.5646 4.5646 4.5955 4.5955 4.7484 4.7484 4.7779 4.7779 7.6914 7.6914 7.7605 7.7605 7.7669 7.7669 7.9698 7.9698 12.6776 12.6776 13.2376 13.2376 14.1669 14.1669 14.7456 14.7456 14.8778 14.8778 15.3780 15.3780 15.7099 15.7100 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 0.9999 0.9999 0.9994 0.9994 0.0198 0.0198 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 23406 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5923 -40.5923 -40.5923 -40.5923 -38.9825 -38.9825 -38.9825 -38.9825 -38.9775 -38.9775 -38.9775 -38.9775 -37.5148 -37.5148 -37.5148 -37.5148 -37.3203 -37.3203 -37.3203 -37.3203 -18.6481 -18.6481 -18.6481 -18.6481 -18.4301 -18.4301 -18.4301 -18.4301 -18.2512 -18.2512 -18.2512 -18.2512 -18.2202 -18.2202 -18.2202 -18.2202 -18.0261 -18.0261 -18.0261 -18.0261 -17.9431 -17.9431 -17.9431 -17.9431 -2.5859 -2.5859 -2.5859 -2.5859 -2.1205 -2.1205 -2.1205 -2.1205 -1.5181 -1.5181 -1.5181 -1.5181 -1.3206 -1.3206 -1.3206 -1.3206 -0.9324 -0.9324 -0.9324 -0.9324 -0.6673 -0.6673 -0.6673 -0.6673 -0.6256 -0.6256 -0.6256 -0.6256 -0.2846 -0.2846 -0.2846 -0.2846 -0.0186 -0.0186 -0.0186 -0.0186 0.3065 0.3065 0.3065 0.3065 0.6088 0.6088 0.6088 0.6088 0.6976 0.6976 0.6976 0.6976 0.8872 0.8872 0.8872 0.8872 1.1176 1.1176 1.1176 1.1176 1.1478 1.1478 1.1478 1.1478 1.2530 1.2530 1.2530 1.2530 1.4020 1.4020 1.4020 1.4020 1.4226 1.4226 1.4226 1.4226 4.5045 4.5045 4.5045 4.5045 4.5761 4.5761 4.5761 4.5761 4.7634 4.7634 4.7634 4.7634 7.7635 7.7635 7.7635 7.7635 7.7804 7.7804 7.7804 7.7804 13.2884 13.2884 13.2884 13.2884 14.6390 14.6390 14.6390 14.6390 14.9123 14.9123 14.9123 14.9123 15.6916 15.6916 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 0.9998 0.9998 0.9998 0.9998 0.0067 0.0067 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1699 ( 23410 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5923 -40.5923 -40.5923 -40.5923 -38.9826 -38.9826 -38.9825 -38.9825 -38.9774 -38.9774 -38.9774 -38.9774 -37.5148 -37.5148 -37.5148 -37.5148 -37.3203 -37.3203 -37.3203 -37.3203 -18.6477 -18.6477 -18.6476 -18.6476 -18.4342 -18.4342 -18.4340 -18.4340 -18.2514 -18.2514 -18.2499 -18.2499 -18.2112 -18.2112 -18.2109 -18.2109 -18.0436 -18.0436 -18.0286 -18.0286 -17.9460 -17.9460 -17.9324 -17.9324 -2.5877 -2.5877 -2.5861 -2.5861 -2.0440 -2.0440 -2.0417 -2.0417 -1.5690 -1.5690 -1.5612 -1.5612 -1.4117 -1.4117 -1.3988 -1.3988 -1.0870 -1.0870 -1.0771 -1.0771 -0.6589 -0.6589 -0.6434 -0.6434 -0.4916 -0.4916 -0.4810 -0.4810 -0.1488 -0.1488 -0.1267 -0.1267 -0.0133 -0.0133 -0.0106 -0.0106 0.2981 0.2981 0.3095 0.3095 0.6034 0.6034 0.6150 0.6150 0.6720 0.6720 0.6732 0.6732 0.8122 0.8122 0.8223 0.8223 1.0835 1.0835 1.0885 1.0885 1.1632 1.1632 1.1636 1.1636 1.2453 1.2453 1.2480 1.2480 1.3903 1.3903 1.3981 1.3981 1.4335 1.4335 1.4446 1.4446 4.5004 4.5004 4.5080 4.5080 4.5765 4.5765 4.5866 4.5866 4.7570 4.7570 4.7766 4.7766 7.7425 7.7425 7.7534 7.7534 7.7823 7.7823 7.7919 7.7919 13.4773 13.4773 13.4806 13.4806 14.1110 14.1110 14.1138 14.1138 15.4080 15.4080 15.4177 15.4179 15.7517 15.7527 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 0.9998 0.9998 0.9997 0.9997 0.0107 0.0107 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 23432 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5923 -40.5923 -40.5923 -40.5923 -38.9825 -38.9825 -38.9825 -38.9825 -38.9775 -38.9775 -38.9775 -38.9775 -37.5149 -37.5149 -37.5149 -37.5149 -37.3204 -37.3204 -37.3204 -37.3204 -18.6575 -18.6575 -18.6575 -18.6575 -18.4049 -18.4049 -18.4049 -18.4049 -18.2527 -18.2527 -18.2527 -18.2527 -18.2188 -18.2188 -18.2188 -18.2188 -18.0246 -18.0246 -18.0246 -18.0246 -17.9587 -17.9587 -17.9587 -17.9587 -2.6955 -2.6955 -2.6955 -2.6955 -2.1675 -2.1675 -2.1675 -2.1675 -1.5022 -1.5022 -1.5022 -1.5022 -1.2710 -1.2710 -1.2710 -1.2710 -0.7955 -0.7955 -0.7955 -0.7955 -0.7286 -0.7286 -0.7286 -0.7286 -0.5565 -0.5565 -0.5565 -0.5565 -0.3302 -0.3302 -0.3302 -0.3302 -0.0933 -0.0933 -0.0933 -0.0933 0.2596 0.2596 0.2596 0.2596 0.6885 0.6885 0.6885 0.6885 0.8291 0.8291 0.8291 0.8291 0.8718 0.8718 0.8718 0.8718 1.0692 1.0692 1.0692 1.0692 1.2434 1.2434 1.2434 1.2434 1.2623 1.2623 1.2623 1.2623 1.3244 1.3244 1.3244 1.3244 1.4213 1.4213 1.4213 1.4213 4.4785 4.4785 4.4785 4.4785 4.5853 4.5853 4.5853 4.5853 4.7733 4.7733 4.7733 4.7733 7.6697 7.6697 7.6697 7.6697 7.7660 7.7660 7.7660 7.7660 13.7232 13.7232 13.7232 13.7232 14.9936 14.9936 14.9936 14.9936 15.1210 15.1210 15.1714 15.1716 15.1718 15.1718 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 0.9997 0.9997 0.9997 0.9997 0.0032 0.0032 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1699 ( 23392 PWs) bands (ev): -67.9963 -67.9963 -67.9963 -67.9963 -40.5923 -40.5923 -40.5923 -40.5923 -38.9825 -38.9825 -38.9825 -38.9825 -38.9774 -38.9774 -38.9774 -38.9774 -37.5149 -37.5149 -37.5149 -37.5149 -37.3204 -37.3204 -37.3204 -37.3204 -18.6571 -18.6571 -18.6571 -18.6571 -18.4057 -18.4057 -18.4057 -18.4057 -18.2671 -18.2671 -18.2671 -18.2671 -18.2012 -18.2012 -18.2012 -18.2012 -18.0243 -18.0243 -18.0243 -18.0243 -17.9619 -17.9619 -17.9619 -17.9619 -2.6939 -2.6939 -2.6939 -2.6939 -2.0663 -2.0663 -2.0663 -2.0663 -1.5269 -1.5269 -1.5269 -1.5269 -1.4559 -1.4559 -1.4559 -1.4559 -1.0844 -1.0844 -1.0844 -1.0844 -0.4430 -0.4430 -0.4430 -0.4430 -0.4124 -0.4124 -0.4124 -0.4124 -0.3280 -0.3280 -0.3280 -0.3280 0.0380 0.0380 0.0380 0.0380 0.3079 0.3079 0.3079 0.3079 0.6317 0.6317 0.6317 0.6317 0.6980 0.6980 0.6980 0.6980 0.8112 0.8112 0.8112 0.8112 1.0948 1.0948 1.0948 1.0948 1.2306 1.2306 1.2306 1.2306 1.2730 1.2730 1.2730 1.2730 1.2981 1.2981 1.2981 1.2981 1.4457 1.4457 1.4457 1.4457 4.4864 4.4864 4.4864 4.4864 4.5891 4.5891 4.5891 4.5891 4.7749 4.7749 4.7749 4.7749 7.6720 7.6720 7.6720 7.6720 7.7559 7.7559 7.7559 7.7559 13.9302 13.9302 13.9302 13.9302 14.4649 14.4649 14.4649 14.4649 15.0390 15.0390 15.0390 15.0390 15.7955 15.7955 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 0.9996 0.9996 0.9996 0.9996 0.0029 0.0029 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.6954 ev ! total energy = -1021.71636650 Ry Harris-Foulkes estimate = -1021.71636650 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -556.31174873 Ry hartree contribution = 333.65822080 Ry xc contribution = -169.97154867 Ry ewald contribution = -629.09099614 Ry smearing contrib. (-TS) = -0.00029376 Ry convergence has been achieved in 11 iterations Writing output data file Li2RuF6.save init_run : 8.30s CPU 8.48s WALL ( 1 calls) electrons : 244.43s CPU 252.21s WALL ( 1 calls) Called by init_run: wfcinit : 7.87s CPU 8.00s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 211.86s CPU 219.32s WALL ( 11 calls) sum_band : 31.82s CPU 32.03s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.11s WALL ( 12 calls) newd : 0.52s CPU 0.54s WALL ( 12 calls) mix_rho : 0.12s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.98s WALL ( 460 calls) cegterg : 203.63s CPU 210.55s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.63s CPU 0.53s WALL ( 220 calls) addusdens : 0.27s CPU 0.28s WALL ( 11 calls) Called by *egterg: h_psi : 139.08s CPU 139.97s WALL ( 816 calls) s_psi : 9.85s CPU 9.81s WALL ( 816 calls) g_psi : 0.45s CPU 0.50s WALL ( 576 calls) cdiaghg : 23.33s CPU 23.72s WALL ( 796 calls) cegterg:over : 12.89s CPU 12.80s WALL ( 576 calls) cegterg:upda : 11.34s CPU 11.27s WALL ( 576 calls) cegterg:last : 4.74s CPU 4.73s WALL ( 220 calls) cdiaghg:chol : 1.39s CPU 1.50s WALL ( 796 calls) cdiaghg:inve : 1.07s CPU 1.14s WALL ( 796 calls) cdiaghg:para : 2.02s CPU 2.05s WALL ( 1592 calls) Called by h_psi: h_psi:vloc : 114.92s CPU 115.74s WALL ( 816 calls) h_psi:vnl : 22.66s CPU 22.67s WALL ( 816 calls) add_vuspsi : 10.93s CPU 10.98s WALL ( 816 calls) General routines calbec : 16.29s CPU 16.35s WALL ( 1036 calls) fft : 0.13s CPU 0.14s WALL ( 224 calls) fftw : 130.72s CPU 131.57s WALL ( 395412 calls) Parallel routines fft_scatter : 38.00s CPU 38.29s WALL ( 395636 calls) PWSCF : 4m22.65s CPU 4m34.05s WALL This run was terminated on: 18: 5:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=