Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 0:51 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 Rh.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 70 70 19 5156 5156 743 Max 71 71 21 5160 5160 749 Sum 2529 2529 697 185695 185695 26915 bravais-lattice index = 14 lattice parameter (alat) = 8.7661 a.u. unit-cell volume = 1315.0123 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 130.00 number of Kohn-Sham states= 156 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)= 8.766061 celldm(2)= 1.000000 celldm(3)= 1.952164 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 1.952164 ) 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 0.512252 ) 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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) Rh 17.00 102.90550 Rh( 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 ) ( 0.9760822 ) 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 ) ( 0.9760822 ) 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 ) ( 0.9760822 ) 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 ) ( 0.9760822 ) 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 ) ( 0.9760822 ) 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 ) ( 0.9760822 ) 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 ) ( 0.9760822 ) 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 ) ( 0.9760822 ) 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 0.1707507), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1707507), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1707507), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1707507), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1707507), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1707507), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1707507), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1707507), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1707507), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1707507), 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: 185695 G-vectors FFT dimensions: ( 60, 60, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.13 Mb ( 1314, 156) NL pseudopotentials 2.93 Mb ( 657, 292) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5159) G-vector shells 0.02 Mb ( 2387) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.51 Mb ( 1314, 624) Each subspace H/S matrix 0.37 Mb ( 156, 156) Each matrix 1.39 Mb ( 292, 2, 156) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 129.98058, renormalised to 130.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 115.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 36.0 secs total energy = -1096.56073573 Ry Harris-Foulkes estimate = -1098.42312156 Ry estimated scf accuracy < 2.44662141 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 3.0 total cpu time spent up to now is 65.9 secs total energy = -1095.87654542 Ry Harris-Foulkes estimate = -1100.08363651 Ry estimated scf accuracy < 11.83775555 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 2.0 total cpu time spent up to now is 91.9 secs total energy = -1097.89301598 Ry Harris-Foulkes estimate = -1097.98032670 Ry estimated scf accuracy < 0.23261126 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 2.9 total cpu time spent up to now is 114.8 secs total energy = -1097.92217712 Ry Harris-Foulkes estimate = -1097.92847078 Ry estimated scf accuracy < 0.01900958 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 3.6 total cpu time spent up to now is 143.3 secs total energy = -1097.92467753 Ry Harris-Foulkes estimate = -1097.92929907 Ry estimated scf accuracy < 0.01131726 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-06, avg # of iterations = 2.1 total cpu time spent up to now is 165.9 secs total energy = -1097.92694669 Ry Harris-Foulkes estimate = -1097.92717511 Ry estimated scf accuracy < 0.00069653 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-07, avg # of iterations = 2.1 total cpu time spent up to now is 186.5 secs total energy = -1097.92703951 Ry Harris-Foulkes estimate = -1097.92708566 Ry estimated scf accuracy < 0.00013967 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 1.3 total cpu time spent up to now is 206.0 secs total energy = -1097.92705981 Ry Harris-Foulkes estimate = -1097.92706051 Ry estimated scf accuracy < 0.00000297 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 235.1 secs total energy = -1097.92706128 Ry Harris-Foulkes estimate = -1097.92706129 Ry estimated scf accuracy < 0.00000025 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 2.0 total cpu time spent up to now is 256.6 secs total energy = -1097.92706130 Ry Harris-Foulkes estimate = -1097.92706131 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 3.0 total cpu time spent up to now is 281.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23103 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1325 -46.1325 -46.1324 -46.1324 -42.2895 -42.2895 -42.2895 -42.2895 -42.1498 -42.1498 -42.1498 -42.1498 -39.0107 -39.0107 -39.0069 -39.0069 -39.0044 -39.0044 -39.0007 -39.0007 -18.9381 -18.9381 -18.8188 -18.8188 -18.4147 -18.4147 -18.3318 -18.3318 -18.2945 -18.2945 -18.2926 -18.2926 -18.2925 -18.2925 -18.2222 -18.2222 -18.2175 -18.2175 -18.0752 -18.0752 -18.0342 -18.0342 -18.0322 -18.0322 -2.8726 -2.8726 -2.7870 -2.7870 -2.3980 -2.3980 -2.3833 -2.3833 -2.0457 -2.0457 -1.7330 -1.7330 -1.6730 -1.6730 -1.4400 -1.4400 -1.2054 -1.2054 -1.1207 -1.1207 -1.1189 -1.1189 -0.8761 -0.8761 -0.6633 -0.6633 -0.3395 -0.3395 -0.3135 -0.3135 -0.2476 -0.2476 -0.1061 -0.1061 -0.0778 -0.0778 -0.0257 -0.0257 0.2449 0.2449 0.2803 0.2803 0.2916 0.2916 0.3445 0.3445 0.3965 0.3965 0.7721 0.7721 0.7951 0.7951 1.1072 1.1072 1.1507 1.1507 1.1794 1.1794 1.2071 1.2071 1.3107 1.3107 1.3344 1.3344 1.3906 1.3906 1.4144 1.4144 1.4489 1.4489 1.8011 1.8011 3.5169 3.5169 3.5178 3.5178 3.7172 3.7172 3.7227 3.7227 3.9236 3.9236 3.9262 3.9262 6.5213 6.5213 6.5612 6.5612 6.6875 6.6875 6.6880 6.6880 10.4911 10.4911 12.4689 12.4689 13.1224 13.1224 14.7525 14.7525 14.8029 14.8029 16.7903 16.7903 16.8402 16.8403 17.0868 17.0869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0306 0.0306 0.0255 0.0255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1708 ( 23235 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1325 -46.1325 -46.1324 -46.1324 -42.2895 -42.2895 -42.2895 -42.2895 -42.1498 -42.1498 -42.1498 -42.1498 -39.0101 -39.0101 -39.0084 -39.0084 -39.0030 -39.0030 -39.0014 -39.0014 -18.9113 -18.9113 -18.8521 -18.8521 -18.4083 -18.4083 -18.3820 -18.3820 -18.3008 -18.3008 -18.3005 -18.3005 -18.2223 -18.2223 -18.2086 -18.2086 -18.1917 -18.1917 -18.1077 -18.1077 -18.0408 -18.0408 -18.0382 -18.0382 -2.8508 -2.8508 -2.8079 -2.8079 -2.3669 -2.3669 -2.3589 -2.3589 -1.9781 -1.9781 -1.8218 -1.8218 -1.6222 -1.6222 -1.5074 -1.5074 -1.2488 -1.2488 -1.2270 -1.2270 -1.1749 -1.1749 -1.0386 -1.0386 -0.4699 -0.4699 -0.2805 -0.2805 -0.2743 -0.2743 -0.2118 -0.2118 -0.0464 -0.0464 -0.0345 -0.0345 0.0392 0.0392 0.1726 0.1726 0.2383 0.2383 0.2452 0.2452 0.4982 0.4982 0.5501 0.5501 0.8923 0.8923 0.9013 0.9013 0.9099 0.9099 0.9199 0.9199 1.0866 1.0866 1.1127 1.1127 1.2850 1.2850 1.2958 1.2958 1.4058 1.4058 1.4226 1.4226 1.5999 1.5999 1.7538 1.7538 3.5478 3.5478 3.5491 3.5491 3.6998 3.6998 3.7012 3.7012 3.9287 3.9287 3.9292 3.9292 6.5379 6.5379 6.5583 6.5583 6.6746 6.6746 6.6749 6.6749 10.7852 10.7852 11.5877 11.5877 14.1634 14.1634 15.0584 15.0584 15.1036 15.1036 15.5011 15.5011 15.9803 15.9803 16.0191 16.0191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0212 0.0212 0.0205 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23188 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1325 -46.1325 -46.1325 -46.1325 -42.2895 -42.2895 -42.2895 -42.2895 -42.1498 -42.1498 -42.1498 -42.1498 -39.0105 -39.0105 -39.0072 -39.0072 -39.0042 -39.0042 -39.0010 -39.0010 -18.9005 -18.9005 -18.7876 -18.7876 -18.4241 -18.4241 -18.3399 -18.3399 -18.3287 -18.3287 -18.2983 -18.2983 -18.2717 -18.2717 -18.2474 -18.2474 -18.2346 -18.2346 -18.0836 -18.0836 -18.0349 -18.0349 -18.0193 -18.0193 -2.7717 -2.7717 -2.7014 -2.7014 -2.3971 -2.3971 -2.3801 -2.3801 -2.0467 -2.0467 -1.7580 -1.7580 -1.5808 -1.5808 -1.4075 -1.4075 -1.2762 -1.2762 -1.2487 -1.2487 -1.2024 -1.2024 -0.9610 -0.9610 -0.6883 -0.6883 -0.4282 -0.4282 -0.3758 -0.3758 -0.2090 -0.2090 -0.1151 -0.1151 -0.0752 -0.0752 0.0069 0.0069 0.2886 0.2886 0.3046 0.3046 0.3755 0.3755 0.4637 0.4637 0.5164 0.5164 0.7545 0.7545 0.8748 0.8748 0.9829 0.9829 1.1024 1.1024 1.1394 1.1394 1.2138 1.2138 1.2543 1.2543 1.2856 1.2856 1.3508 1.3508 1.3949 1.3949 1.4732 1.4732 1.7448 1.7448 3.5100 3.5100 3.5548 3.5548 3.6967 3.6967 3.7307 3.7307 3.8947 3.8947 3.9069 3.9069 6.6225 6.6225 6.6247 6.6247 6.6917 6.6917 6.6929 6.6929 10.7732 10.7732 12.6264 12.6264 13.2802 13.2802 14.4481 14.4481 14.9982 14.9982 16.1381 16.1381 16.2719 16.2719 17.0515 17.0516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2095 0.2095 0.0974 0.0974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1708 ( 23186 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1325 -46.1325 -46.1325 -46.1325 -42.2895 -42.2895 -42.2895 -42.2895 -42.1498 -42.1498 -42.1498 -42.1498 -39.0099 -39.0099 -39.0083 -39.0083 -39.0031 -39.0031 -39.0016 -39.0016 -18.8754 -18.8754 -18.8194 -18.8194 -18.4171 -18.4171 -18.3914 -18.3914 -18.3048 -18.3048 -18.3020 -18.3020 -18.2439 -18.2439 -18.2295 -18.2295 -18.2080 -18.2080 -18.1262 -18.1262 -18.0318 -18.0318 -18.0210 -18.0210 -2.7553 -2.7553 -2.7197 -2.7197 -2.3738 -2.3738 -2.3623 -2.3623 -1.9855 -1.9855 -1.8531 -1.8531 -1.5371 -1.5371 -1.4516 -1.4516 -1.3610 -1.3610 -1.3051 -1.3051 -1.1731 -1.1731 -1.0011 -1.0011 -0.5712 -0.5712 -0.3955 -0.3955 -0.3872 -0.3872 -0.2749 -0.2749 -0.1168 -0.1168 -0.0523 -0.0523 0.0737 0.0737 0.1917 0.1917 0.3832 0.3832 0.4180 0.4180 0.5151 0.5151 0.6607 0.6607 0.8075 0.8075 0.8557 0.8557 0.9709 0.9709 1.0017 1.0017 1.0388 1.0388 1.0876 1.0876 1.2487 1.2487 1.3027 1.3027 1.3260 1.3260 1.3729 1.3729 1.5979 1.5979 1.7117 1.7117 3.5419 3.5419 3.5707 3.5707 3.6842 3.6842 3.7097 3.7097 3.8951 3.8951 3.9088 3.9088 6.6246 6.6246 6.6302 6.6302 6.6762 6.6762 6.6824 6.6824 11.0565 11.0565 11.8156 11.8156 14.2329 14.2329 14.7418 14.7418 15.2433 15.2433 15.4390 15.4390 15.5884 15.5884 16.1309 16.1309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2043 0.2043 0.0857 0.0857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23228 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1325 -46.1325 -46.1325 -46.1325 -42.2896 -42.2896 -42.2896 -42.2896 -42.1499 -42.1499 -42.1498 -42.1498 -39.0098 -39.0098 -39.0079 -39.0079 -39.0035 -39.0035 -39.0017 -39.0017 -18.8021 -18.8021 -18.7155 -18.7155 -18.4349 -18.4349 -18.3961 -18.3961 -18.3451 -18.3451 -18.3273 -18.3273 -18.3139 -18.3139 -18.3037 -18.3037 -18.2148 -18.2148 -18.1137 -18.1137 -18.0185 -18.0185 -17.9979 -17.9979 -2.5564 -2.5564 -2.5416 -2.5416 -2.3913 -2.3913 -2.3694 -2.3694 -1.9719 -1.9719 -1.8135 -1.8135 -1.4773 -1.4773 -1.4162 -1.4162 -1.4044 -1.4044 -1.3401 -1.3401 -1.1221 -1.1221 -1.0846 -1.0846 -0.7304 -0.7304 -0.6851 -0.6851 -0.6528 -0.6528 -0.3136 -0.3136 -0.1456 -0.1456 -0.0730 -0.0730 0.1030 0.1030 0.3101 0.3101 0.3727 0.3727 0.5856 0.5856 0.6536 0.6536 0.7068 0.7068 0.7284 0.7284 0.8033 0.8033 0.8551 0.8551 0.9071 0.9071 1.1564 1.1564 1.1787 1.1787 1.2745 1.2745 1.2866 1.2866 1.3091 1.3091 1.4750 1.4750 1.4972 1.4972 1.5816 1.5816 3.4994 3.4994 3.5808 3.5808 3.6606 3.6606 3.7131 3.7131 3.8495 3.8495 3.8791 3.8791 6.6985 6.6985 6.6989 6.6989 6.7660 6.7660 6.7993 6.7993 11.5114 11.5114 12.9847 12.9847 13.7312 13.7312 13.8163 13.8163 15.2173 15.2173 15.2678 15.2678 15.6145 15.6145 17.3446 17.3449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8799 0.8799 0.4553 0.4553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1708 ( 23186 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1325 -46.1325 -46.1325 -46.1325 -42.2896 -42.2896 -42.2895 -42.2895 -42.1499 -42.1499 -42.1498 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12.4260 13.8645 13.8645 14.5046 14.5046 14.5841 14.5841 15.3978 15.3978 15.8847 15.8847 16.5948 16.5949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8798 0.8798 0.3415 0.3415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23256 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1325 -46.1325 -46.1325 -46.1325 -42.2896 -42.2896 -42.2896 -42.2896 -42.1499 -42.1499 -42.1499 -42.1499 -39.0088 -39.0088 -39.0088 -39.0088 -39.0026 -39.0026 -39.0026 -39.0026 -18.7012 -18.7012 -18.7012 -18.7012 -18.4338 -18.4338 -18.4338 -18.4338 -18.3734 -18.3734 -18.3734 -18.3734 -18.3281 -18.3281 -18.3281 -18.3281 -18.1613 -18.1613 -18.1613 -18.1613 -17.9972 -17.9972 -17.9972 -17.9972 -2.4688 -2.4688 -2.4688 -2.4688 -2.3734 -2.3734 -2.3734 -2.3734 -1.8213 -1.8213 -1.8213 -1.8213 -1.5308 -1.5308 -1.5308 -1.5308 -1.3401 -1.3401 -1.3401 -1.3401 -1.0368 -1.0368 -1.0368 -1.0368 -0.8862 -0.8862 -0.8862 -0.8862 -0.5292 -0.5292 -0.5292 -0.5292 -0.1689 -0.1689 -0.1689 -0.1689 0.2266 0.2266 0.2266 0.2266 0.4434 0.4434 0.4434 0.4434 0.5571 0.5571 0.5571 0.5571 0.9501 0.9501 0.9501 0.9501 0.9686 0.9686 0.9686 0.9686 1.2035 1.2035 1.2035 1.2035 1.2188 1.2188 1.2188 1.2188 1.4376 1.4376 1.4376 1.4376 1.4595 1.4595 1.4595 1.4595 3.5245 3.5245 3.5245 3.5245 3.6733 3.6733 3.6733 3.6733 3.8555 3.8555 3.8555 3.8555 6.7040 6.7040 6.7040 6.7040 6.8563 6.8563 6.8563 6.8563 12.4535 12.4535 12.4535 12.4535 14.2029 14.2029 14.2029 14.2029 14.4276 14.4276 14.4276 14.4276 16.4908 16.4908 16.4908 16.4908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8251 0.8251 0.8251 0.8251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1708 ( 23244 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1325 -46.1325 -46.1325 -46.1325 -42.2896 -42.2896 -42.2896 -42.2896 -42.1499 -42.1499 -42.1499 -42.1499 -39.0087 -39.0087 -39.0087 -39.0087 -39.0026 -39.0026 -39.0026 -39.0026 -18.7027 -18.7027 -18.7027 -18.7027 -18.4312 -18.4312 -18.4311 -18.4311 -18.3897 -18.3897 -18.3854 -18.3854 -18.2975 -18.2975 -18.2956 -18.2956 -18.1942 -18.1942 -18.1796 -18.1796 -17.9963 -17.9963 -17.9840 -17.9840 -2.4890 -2.4890 -2.4773 -2.4773 -2.3954 -2.3954 -2.3785 -2.3785 -1.8309 -1.8309 -1.8104 -1.8104 -1.5514 -1.5514 -1.5256 -1.5256 -1.2015 -1.2015 -1.1861 -1.1861 -1.0101 -1.0101 -1.0059 -1.0059 -0.8500 -0.8500 -0.8445 -0.8445 -0.7185 -0.7185 -0.7040 -0.7040 -0.1941 -0.1941 -0.1805 -0.1805 0.1824 0.1824 0.1835 0.1835 0.2575 0.2575 0.2678 0.2678 0.8079 0.8079 0.8177 0.8177 0.9041 0.9041 0.9110 0.9110 1.0096 1.0096 1.0206 1.0206 1.1491 1.1491 1.1653 1.1653 1.2963 1.2963 1.2984 1.2984 1.4110 1.4110 1.4261 1.4261 1.4466 1.4466 1.4579 1.4579 3.4977 3.4977 3.5253 3.5253 3.6565 3.6565 3.6661 3.6661 3.8458 3.8458 3.8810 3.8810 6.6855 6.6855 6.6891 6.6891 6.8586 6.8586 6.8611 6.8611 12.6479 12.6479 12.6501 12.6501 13.5741 13.5741 13.5765 13.5765 14.9966 14.9966 15.0093 15.0093 16.7113 16.7113 16.7127 16.7127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9057 0.9057 0.4204 0.4204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23184 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1325 -46.1325 -46.1325 -46.1325 -42.2896 -42.2896 -42.2895 -42.2895 -42.1498 -42.1498 -42.1498 -42.1498 -39.0102 -39.0102 -39.0074 -39.0074 -39.0040 -39.0040 -39.0012 -39.0012 -18.8664 -18.8664 -18.7577 -18.7577 -18.4452 -18.4452 -18.3620 -18.3620 -18.3421 -18.3421 -18.3017 -18.3017 -18.2691 -18.2691 -18.2507 -18.2507 -18.2267 -18.2267 -18.0936 -18.0936 -18.0448 -18.0448 -18.0150 -18.0150 -2.8338 -2.8338 -2.5290 -2.5290 -2.4171 -2.4171 -2.3662 -2.3662 -2.0114 -2.0114 -1.7764 -1.7764 -1.5096 -1.5096 -1.4112 -1.4112 -1.3398 -1.3398 -1.3231 -1.3231 -1.2441 -1.2441 -1.0054 -1.0054 -0.7316 -0.7316 -0.5984 -0.5984 -0.3165 -0.3165 -0.2271 -0.2271 -0.1013 -0.1013 -0.0605 -0.0605 0.0585 0.0585 0.2918 0.2918 0.3812 0.3812 0.4240 0.4240 0.5822 0.5822 0.6076 0.6076 0.8073 0.8073 0.8379 0.8379 0.9798 0.9798 1.0256 1.0256 1.1030 1.1030 1.1442 1.1442 1.2208 1.2208 1.2843 1.2843 1.3319 1.3319 1.3907 1.3907 1.4622 1.4622 1.7010 1.7010 3.5413 3.5413 3.5634 3.5634 3.6921 3.6921 3.7160 3.7160 3.8721 3.8721 3.8906 3.8906 6.5222 6.5222 6.6836 6.6836 6.7010 6.7010 6.7951 6.7951 11.0478 11.0478 12.7930 12.7930 13.4323 13.4323 14.4557 14.4557 14.8957 14.8957 16.1867 16.1867 16.3260 16.3261 16.3755 16.3756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5825 0.5825 0.2628 0.2628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1708 ( 23202 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1325 -46.1325 -46.1325 -46.1325 -42.2896 -42.2896 -42.2895 -42.2895 -42.1498 -42.1498 -42.1498 -42.1498 -39.0097 -39.0097 -39.0083 -39.0083 -39.0031 -39.0031 -39.0017 -39.0017 -18.8440 -18.8440 -18.7869 -18.7869 -18.4395 -18.4395 -18.4024 -18.4024 -18.3116 -18.3116 -18.3100 -18.3100 -18.2523 -18.2523 -18.2288 -18.2288 -18.2073 -18.2073 -18.1344 -18.1344 -18.0513 -18.0513 -18.0066 -18.0066 -2.8343 -2.8343 -2.5307 -2.5307 -2.3838 -2.3838 -2.3653 -2.3653 -1.9719 -1.9719 -1.8397 -1.8397 -1.4928 -1.4928 -1.4705 -1.4705 -1.3832 -1.3832 -1.3291 -1.3291 -1.2120 -1.2120 -1.0452 -1.0452 -0.6575 -0.6575 -0.5641 -0.5641 -0.3883 -0.3883 -0.2390 -0.2390 -0.1079 -0.1079 -0.0508 -0.0508 0.1322 0.1322 0.2858 0.2858 0.3617 0.3617 0.4650 0.4650 0.6098 0.6098 0.7260 0.7260 0.7628 0.7628 0.9098 0.9098 0.9633 0.9633 1.0203 1.0203 1.0454 1.0454 1.0863 1.0863 1.1939 1.1939 1.2458 1.2458 1.2671 1.2671 1.3460 1.3460 1.5800 1.5800 1.6882 1.6882 3.5636 3.5636 3.5819 3.5819 3.6728 3.6728 3.7066 3.7066 3.8676 3.8676 3.8938 3.8938 6.5263 6.5263 6.6720 6.6720 6.6820 6.6820 6.8011 6.8011 11.3193 11.3193 12.0388 12.0388 14.3226 14.3226 14.7223 14.7223 15.1675 15.1675 15.4321 15.4321 15.5175 15.5175 15.8786 15.8786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6600 0.6600 0.2202 0.2202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23220 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1325 -46.1325 -46.1325 -46.1325 -42.2896 -42.2896 -42.2896 -42.2896 -42.1499 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11.7652 11.7652 13.1877 13.1877 13.8692 13.8692 13.9353 13.9353 15.3474 15.3474 15.3769 15.3769 15.3907 15.3907 16.6940 16.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9264 0.9264 0.4999 0.4999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1708 ( 23209 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1325 -46.1325 -46.1325 -46.1325 -42.2896 -42.2896 -42.2896 -42.2896 -42.1499 -42.1499 -42.1499 -42.1499 -39.0092 -39.0092 -39.0084 -39.0084 -39.0029 -39.0029 -39.0021 -39.0021 -18.7614 -18.7614 -18.7110 -18.7110 -18.4747 -18.4747 -18.4496 -18.4496 -18.3229 -18.3229 -18.3177 -18.3177 -18.2872 -18.2872 -18.2597 -18.2597 -18.2014 -18.2014 -18.1584 -18.1584 -18.0396 -18.0396 -18.0007 -18.0007 -2.7737 -2.7737 -2.4665 -2.4665 -2.3969 -2.3969 -2.3796 -2.3796 -1.9249 -1.9249 -1.7415 -1.7415 -1.6073 -1.6073 -1.5093 -1.5093 -1.3135 -1.3135 -1.2352 -1.2352 -1.1914 -1.1914 -1.0420 -1.0420 -0.7750 -0.7750 -0.6586 -0.6586 -0.5849 -0.5849 -0.3573 -0.3573 -0.1438 -0.1438 -0.0846 -0.0846 0.2451 0.2451 0.3288 0.3288 0.4162 0.4162 0.4494 0.4494 0.6469 0.6469 0.7472 0.7472 0.8367 0.8367 0.9328 0.9328 0.9533 0.9533 0.9581 0.9581 1.0385 1.0385 1.1288 1.1288 1.1807 1.1807 1.2323 1.2323 1.3296 1.3296 1.4035 1.4035 1.4974 1.4974 1.6010 1.6010 3.5509 3.5509 3.5819 3.5819 3.6449 3.6449 3.6869 3.6869 3.8420 3.8420 3.8822 3.8822 6.5958 6.5958 6.6747 6.6747 6.6868 6.6868 6.8656 6.8656 12.0119 12.0119 12.6379 12.6379 14.0232 14.0232 14.6363 14.6363 14.6568 14.6568 15.5172 15.5172 15.6213 15.6213 16.1761 16.1761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9272 0.9272 0.3988 0.3988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23242 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1325 -46.1325 -46.1325 -46.1325 -42.2896 -42.2896 -42.2896 -42.2896 -42.1499 -42.1499 -42.1499 -42.1499 -39.0088 -39.0088 -39.0088 -39.0088 -39.0026 -39.0026 -39.0026 -39.0026 -18.6803 -18.6803 -18.6803 -18.6803 -18.4890 -18.4890 -18.4890 -18.4890 -18.3311 -18.3311 -18.3311 -18.3311 -18.3144 -18.3144 -18.3144 -18.3144 -18.1608 -18.1608 -18.1608 -18.1608 -18.0188 -18.0188 -18.0188 -18.0188 -2.6070 -2.6070 -2.6070 -2.6070 -2.4038 -2.4038 -2.4038 -2.4038 -1.7883 -1.7883 -1.7883 -1.7883 -1.5515 -1.5515 -1.5515 -1.5515 -1.3799 -1.3799 -1.3799 -1.3799 -0.9720 -0.9720 -0.9720 -0.9720 -0.6328 -0.6328 -0.6328 -0.6328 -0.5856 -0.5856 -0.5856 -0.5856 -0.2474 -0.2474 -0.2474 -0.2474 0.3425 0.3425 0.3425 0.3425 0.4213 0.4213 0.4213 0.4213 0.5721 0.5721 0.5721 0.5721 0.9187 0.9187 0.9187 0.9187 1.0212 1.0212 1.0212 1.0212 1.1297 1.1297 1.1297 1.1297 1.2467 1.2467 1.2467 1.2467 1.4177 1.4177 1.4177 1.4177 1.4493 1.4493 1.4493 1.4493 3.5569 3.5569 3.5569 3.5569 3.6503 3.6503 3.6503 3.6503 3.8582 3.8582 3.8582 3.8582 6.6966 6.6966 6.6966 6.6966 6.7626 6.7626 6.7626 6.7626 12.6827 12.6827 12.6827 12.6827 14.3349 14.3349 14.3349 14.3349 14.5506 14.5506 14.5506 14.5506 16.2185 16.2185 16.2185 16.2185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7945 0.7945 0.7945 0.7945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1708 ( 23230 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1325 -46.1325 -46.1325 -46.1325 -42.2896 -42.2896 -42.2896 -42.2896 -42.1499 -42.1499 -42.1499 -42.1499 -39.0087 -39.0087 -39.0087 -39.0087 -39.0026 -39.0026 -39.0026 -39.0026 -18.6811 -18.6811 -18.6811 -18.6811 -18.4927 -18.4927 -18.4920 -18.4920 -18.3289 -18.3289 -18.3246 -18.3246 -18.3017 -18.3017 -18.2998 -18.2998 -18.1885 -18.1885 -18.1734 -18.1734 -18.0186 -18.0186 -18.0064 -18.0064 -2.6182 -2.6182 -2.6116 -2.6116 -2.3990 -2.3990 -2.3880 -2.3880 -1.8094 -1.8094 -1.7932 -1.7932 -1.6100 -1.6100 -1.5919 -1.5919 -1.2780 -1.2780 -1.2658 -1.2658 -0.9315 -0.9315 -0.9287 -0.9287 -0.7636 -0.7636 -0.7548 -0.7548 -0.5899 -0.5899 -0.5821 -0.5821 -0.1688 -0.1688 -0.1516 -0.1516 0.1884 0.1884 0.1896 0.1896 0.3682 0.3682 0.3736 0.3736 0.7410 0.7410 0.7529 0.7529 0.9157 0.9157 0.9266 0.9266 1.0189 1.0189 1.0207 1.0207 1.1275 1.1275 1.1311 1.1311 1.2285 1.2285 1.2313 1.2313 1.4067 1.4067 1.4081 1.4081 1.4623 1.4623 1.4637 1.4637 3.5364 3.5364 3.5520 3.5520 3.6407 3.6407 3.6582 3.6582 3.8488 3.8488 3.8827 3.8827 6.6771 6.6771 6.6828 6.6828 6.7659 6.7659 6.7700 6.7700 12.8672 12.8672 12.8697 12.8697 13.7335 13.7335 13.7362 13.7362 15.1110 15.1110 15.1237 15.1237 16.3666 16.3667 16.3670 16.3670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8852 0.8852 0.3892 0.3892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23232 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1325 -46.1325 -46.1325 -46.1325 -42.2897 -42.2897 -42.2896 -42.2896 -42.1499 -42.1499 -42.1499 -42.1499 -39.0093 -39.0093 -39.0083 -39.0083 -39.0030 -39.0030 -39.0021 -39.0021 -18.7118 -18.7118 -18.6357 -18.6357 -18.5327 -18.5327 -18.4889 -18.4889 -18.3371 -18.3371 -18.3198 -18.3198 -18.2737 -18.2737 -18.2594 -18.2594 -18.1846 -18.1846 -18.1368 -18.1368 -18.0668 -18.0668 -18.0386 -18.0386 -2.8939 -2.8939 -2.6368 -2.6368 -2.4729 -2.4729 -2.4142 -2.4142 -1.8417 -1.8417 -1.6927 -1.6927 -1.6160 -1.6160 -1.4497 -1.4497 -1.3669 -1.3669 -1.1545 -1.1545 -1.0936 -1.0936 -0.9498 -0.9498 -0.8616 -0.8616 -0.6049 -0.6049 -0.4511 -0.4511 -0.3920 -0.3920 -0.3354 -0.3354 -0.0694 -0.0694 0.3947 0.3947 0.4166 0.4166 0.4719 0.4719 0.5060 0.5060 0.6772 0.6772 0.6963 0.6963 0.7760 0.7760 0.7933 0.7933 0.9282 0.9282 1.0089 1.0089 1.0226 1.0226 1.1703 1.1703 1.2774 1.2774 1.2973 1.2973 1.3775 1.3775 1.3871 1.3871 1.4237 1.4237 1.5226 1.5226 3.5549 3.5549 3.5777 3.5777 3.6383 3.6383 3.6497 3.6497 3.8532 3.8532 3.8894 3.8894 6.4846 6.4846 6.6780 6.6780 6.6966 6.6966 6.7585 6.7585 12.4283 12.4283 13.7448 13.7448 13.9626 13.9626 14.2768 14.2768 15.1835 15.1835 15.4373 15.4373 15.5941 15.5941 15.8807 15.8807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8481 0.8481 0.2812 0.2812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1708 ( 23208 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1325 -46.1325 -46.1325 -46.1325 -42.2897 -42.2897 -42.2896 -42.2896 -42.1499 -42.1499 -42.1499 -42.1499 -39.0090 -39.0090 -39.0085 -39.0085 -39.0028 -39.0028 -39.0023 -39.0023 -18.7040 -18.7040 -18.6468 -18.6468 -18.5275 -18.5275 -18.5011 -18.5011 -18.3298 -18.3298 -18.3112 -18.3112 -18.2738 -18.2738 -18.2460 -18.2460 -18.1841 -18.1841 -18.1611 -18.1611 -18.0726 -18.0726 -18.0280 -18.0280 -2.8964 -2.8964 -2.6388 -2.6388 -2.4158 -2.4158 -2.3923 -2.3923 -1.8751 -1.8751 -1.6961 -1.6961 -1.6260 -1.6260 -1.5764 -1.5764 -1.3859 -1.3859 -1.2366 -1.2366 -1.0917 -1.0917 -0.9167 -0.9167 -0.7630 -0.7630 -0.7075 -0.7075 -0.4052 -0.4052 -0.2310 -0.2310 -0.1687 -0.1687 -0.0857 -0.0857 0.2740 0.2740 0.4160 0.4160 0.4774 0.4774 0.4899 0.4899 0.6503 0.6503 0.7097 0.7097 0.7563 0.7563 0.8139 0.8139 0.8732 0.8732 0.9961 0.9961 1.1293 1.1293 1.1589 1.1589 1.2109 1.2109 1.3035 1.3035 1.3479 1.3479 1.3730 1.3730 1.4023 1.4023 1.5636 1.5636 3.5579 3.5579 3.5744 3.5744 3.6311 3.6311 3.6696 3.6696 3.8576 3.8576 3.8915 3.8915 6.4878 6.4878 6.6669 6.6669 6.6775 6.6775 6.7667 6.7667 12.6507 12.6507 13.2138 13.2138 14.1853 14.1853 14.7624 14.7624 14.8464 14.8464 15.3307 15.3307 15.6515 15.6515 15.8534 15.8534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8020 0.8020 0.2511 0.2511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23214 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1326 -46.1326 -46.1326 -46.1326 -42.2897 -42.2897 -42.2897 -42.2897 -42.1500 -42.1500 -42.1500 -42.1500 -39.0088 -39.0088 -39.0088 -39.0088 -39.0025 -39.0025 -39.0025 -39.0025 -18.6437 -18.6437 -18.6437 -18.6437 -18.5266 -18.5266 -18.5266 -18.5266 -18.3292 -18.3292 -18.3292 -18.3292 -18.2737 -18.2737 -18.2737 -18.2737 -18.1598 -18.1598 -18.1598 -18.1598 -18.0605 -18.0605 -18.0605 -18.0605 -2.8396 -2.8396 -2.8396 -2.8396 -2.4698 -2.4698 -2.4698 -2.4698 -1.7678 -1.7678 -1.7678 -1.7678 -1.5484 -1.5484 -1.5484 -1.5484 -1.2015 -1.2015 -1.2015 -1.2015 -0.8414 -0.8414 -0.8414 -0.8414 -0.8075 -0.8075 -0.8075 -0.8075 -0.4700 -0.4700 -0.4700 -0.4700 -0.1939 -0.1939 -0.1939 -0.1939 0.2530 0.2530 0.2530 0.2530 0.5836 0.5836 0.5836 0.5836 0.6440 0.6440 0.6440 0.6440 0.8185 0.8185 0.8185 0.8185 1.1000 1.1000 1.1000 1.1000 1.1445 1.1445 1.1445 1.1445 1.2298 1.2298 1.2298 1.2298 1.4070 1.4070 1.4070 1.4070 1.4235 1.4235 1.4235 1.4235 3.5355 3.5355 3.5355 3.5355 3.6432 3.6432 3.6432 3.6432 3.8858 3.8858 3.8858 3.8858 6.5700 6.5700 6.5700 6.5700 6.6837 6.6837 6.6837 6.6837 13.2715 13.2715 13.2715 13.2715 14.6520 14.6520 14.6520 14.6520 14.8792 14.8792 14.8792 14.8792 15.6258 15.6258 15.6258 15.6258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3371 0.3371 0.3371 0.3371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1708 ( 23210 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1326 -46.1326 -46.1326 -46.1326 -42.2897 -42.2897 -42.2897 -42.2897 -42.1500 -42.1500 -42.1499 -42.1499 -39.0087 -39.0087 -39.0087 -39.0087 -39.0026 -39.0026 -39.0026 -39.0026 -18.6427 -18.6427 -18.6426 -18.6426 -18.5305 -18.5305 -18.5302 -18.5302 -18.3274 -18.3274 -18.3263 -18.3263 -18.2667 -18.2667 -18.2662 -18.2662 -18.1744 -18.1744 -18.1626 -18.1626 -18.0637 -18.0637 -18.0536 -18.0536 -2.8418 -2.8418 -2.8394 -2.8394 -2.4190 -2.4190 -2.4148 -2.4148 -1.7896 -1.7896 -1.7767 -1.7767 -1.6422 -1.6422 -1.6216 -1.6216 -1.3348 -1.3348 -1.3201 -1.3201 -0.8438 -0.8438 -0.8337 -0.8337 -0.6923 -0.6923 -0.6874 -0.6874 -0.3264 -0.3264 -0.3038 -0.3038 -0.1871 -0.1871 -0.1844 -0.1844 0.2214 0.2214 0.2348 0.2348 0.5526 0.5526 0.5767 0.5767 0.6505 0.6505 0.6553 0.6553 0.7382 0.7382 0.7428 0.7428 1.0861 1.0861 1.0926 1.0926 1.1486 1.1486 1.1494 1.1494 1.2197 1.2197 1.2249 1.2249 1.3880 1.3880 1.3980 1.3980 1.4359 1.4359 1.4479 1.4479 3.5393 3.5393 3.5403 3.5403 3.6414 3.6414 3.6577 3.6577 3.8795 3.8795 3.8997 3.8997 6.5688 6.5688 6.5717 6.5717 6.6741 6.6741 6.6752 6.6752 13.4522 13.4522 13.4553 13.4553 14.1202 14.1202 14.1233 14.1233 15.3726 15.3726 15.3833 15.3833 15.6858 15.6858 15.6859 15.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4473 0.4473 0.1545 0.1545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23240 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1326 -46.1326 -46.1326 -46.1326 -42.2897 -42.2897 -42.2897 -42.2897 -42.1500 -42.1500 -42.1500 -42.1500 -39.0088 -39.0088 -39.0088 -39.0088 -39.0025 -39.0025 -39.0025 -39.0025 -18.6360 -18.6360 -18.6360 -18.6360 -18.5197 -18.5197 -18.5197 -18.5197 -18.3289 -18.3289 -18.3289 -18.3289 -18.2714 -18.2714 -18.2714 -18.2714 -18.1596 -18.1596 -18.1596 -18.1596 -18.0773 -18.0773 -18.0773 -18.0773 -2.9402 -2.9402 -2.9402 -2.9402 -2.5046 -2.5046 -2.5046 -2.5046 -1.7601 -1.7601 -1.7601 -1.7601 -1.5236 -1.5236 -1.5236 -1.5236 -1.0504 -1.0504 -1.0504 -1.0504 -0.9210 -0.9210 -0.9210 -0.9210 -0.6692 -0.6692 -0.6692 -0.6692 -0.6035 -0.6035 -0.6035 -0.6035 -0.1849 -0.1849 -0.1849 -0.1849 0.1558 0.1558 0.1558 0.1558 0.6166 0.6166 0.6166 0.6166 0.7993 0.7993 0.7993 0.7993 0.8299 0.8299 0.8299 0.8299 1.0501 1.0501 1.0501 1.0501 1.2316 1.2316 1.2316 1.2316 1.2493 1.2493 1.2493 1.2493 1.3298 1.3298 1.3298 1.3298 1.4292 1.4292 1.4292 1.4292 3.4988 3.4988 3.4988 3.4988 3.6478 3.6478 3.6478 3.6478 3.9071 3.9071 3.9071 3.9071 6.4728 6.4728 6.4728 6.4728 6.6760 6.6760 6.6760 6.6760 13.7489 13.7489 13.7489 13.7489 14.8058 14.8058 14.8058 14.8058 15.1402 15.1402 15.1402 15.1402 15.2115 15.2115 15.2115 15.2115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0963 0.0963 0.0963 0.0963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1708 ( 23168 PWs) bands (ev): -75.5615 -75.5615 -75.5615 -75.5615 -46.1326 -46.1326 -46.1326 -46.1326 -42.2897 -42.2897 -42.2897 -42.2897 -42.1500 -42.1500 -42.1500 -42.1500 -39.0087 -39.0087 -39.0087 -39.0087 -39.0026 -39.0026 -39.0026 -39.0026 -18.6348 -18.6348 -18.6348 -18.6348 -18.5214 -18.5214 -18.5214 -18.5214 -18.3394 -18.3394 -18.3394 -18.3394 -18.2565 -18.2565 -18.2565 -18.2565 -18.1589 -18.1589 -18.1589 -18.1589 -18.0819 -18.0819 -18.0819 -18.0819 -2.9386 -2.9386 -2.9386 -2.9386 -2.4337 -2.4337 -2.4337 -2.4337 -1.7311 -1.7311 -1.7311 -1.7311 -1.7033 -1.7033 -1.7033 -1.7033 -1.3309 -1.3309 -1.3309 -1.3309 -0.6364 -0.6364 -0.6364 -0.6364 -0.5941 -0.5941 -0.5941 -0.5941 -0.5178 -0.5178 -0.5178 -0.5178 -0.1216 -0.1216 -0.1216 -0.1216 0.2097 0.2097 0.2097 0.2097 0.5406 0.5406 0.5406 0.5406 0.6372 0.6372 0.6372 0.6372 0.8255 0.8255 0.8255 0.8255 1.0801 1.0801 1.0801 1.0801 1.2172 1.2172 1.2172 1.2172 1.2632 1.2632 1.2632 1.2632 1.3027 1.3027 1.3027 1.3027 1.4447 1.4447 1.4447 1.4447 3.5139 3.5139 3.5139 3.5139 3.6554 3.6554 3.6554 3.6554 3.9085 3.9085 3.9085 3.9085 6.4749 6.4749 6.4749 6.4749 6.6658 6.6658 6.6658 6.6658 13.9553 13.9553 13.9553 13.9553 14.4901 14.4901 14.4901 14.4901 14.8542 14.8542 14.8542 14.8542 15.8263 15.8263 15.8263 15.8263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0878 0.0878 0.0878 0.0878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.8766 ev ! total energy = -1097.92706131 Ry Harris-Foulkes estimate = -1097.92706131 Ry estimated scf accuracy < 5.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -622.23720314 Ry hartree contribution = 367.44126888 Ry xc contribution = -189.00490049 Ry ewald contribution = -654.12426042 Ry smearing contrib. (-TS) = -0.00196614 Ry convergence has been achieved in 11 iterations Writing output data file Li2RhF6.save init_run : 8.34s CPU 8.60s WALL ( 1 calls) electrons : 262.08s CPU 271.00s WALL ( 1 calls) Called by init_run: wfcinit : 7.84s CPU 8.00s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 227.71s CPU 235.33s WALL ( 11 calls) sum_band : 33.06s CPU 33.68s WALL ( 11 calls) v_of_rho : 0.10s 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 : 1.13s CPU 1.71s WALL ( 12 calls) mix_rho : 0.12s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.88s CPU 0.94s WALL ( 460 calls) cegterg : 219.39s CPU 226.54s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.10s WALL ( 220 calls) addusdens : 0.77s CPU 1.21s WALL ( 11 calls) Called by *egterg: h_psi : 146.04s CPU 146.89s WALL ( 847 calls) s_psi : 11.86s CPU 11.77s WALL ( 847 calls) g_psi : 0.57s CPU 0.54s WALL ( 607 calls) cdiaghg : 26.87s CPU 27.27s WALL ( 827 calls) cegterg:over : 14.01s CPU 13.98s WALL ( 607 calls) cegterg:upda : 12.79s CPU 12.85s WALL ( 607 calls) cegterg:last : 5.12s CPU 5.13s WALL ( 220 calls) cdiaghg:chol : 1.66s CPU 1.74s WALL ( 827 calls) cdiaghg:inve : 1.21s CPU 1.30s WALL ( 827 calls) cdiaghg:para : 2.32s CPU 2.32s WALL ( 1654 calls) Called by h_psi: h_psi:vloc : 120.74s CPU 121.57s WALL ( 847 calls) h_psi:vnl : 23.71s CPU 23.71s WALL ( 847 calls) add_vuspsi : 11.41s CPU 11.46s WALL ( 847 calls) General routines calbec : 16.93s CPU 16.90s WALL ( 1067 calls) fft : 0.19s CPU 0.16s WALL ( 224 calls) fftw : 136.38s CPU 137.20s WALL ( 415628 calls) Parallel routines fft_scatter : 39.81s CPU 39.99s WALL ( 415852 calls) PWSCF : 4m41.18s CPU 4m53.46s WALL This run was terminated on: 18: 5:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=