Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:36:52 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 36 10 1986 1448 216 Max 45 37 11 1993 1477 221 Sum 3233 2617 749 143291 105357 15667 bravais-lattice index = 14 lattice parameter (alat) = 12.2511 a.u. unit-cell volume = 1912.2175 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 220.00 number of Kohn-Sham states= 264 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 270.0000 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)= 12.251094 celldm(2)= 1.000000 celldm(3)= 1.039951 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 1.039951 ) 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 0.961584 ) PseudoPot. # 1 for Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Os 16.00 190.23000 Os( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( 0.5199753 ) 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 ) ( 0.5199753 ) 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 ) ( -0.5199753 ) 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 ) ( -0.5199753 ) 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 ) ( -0.5199753 ) 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 ) ( -0.5199753 ) 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 ) ( 0.5199753 ) 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 ) ( 0.5199753 ) 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2403960), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4807920), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2403960), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.4807920), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2403960), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.4807920), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2403960), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.4807920), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2403960), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.4807920), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2403960), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.4807920), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 143291 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 105357 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.52 Mb ( 378, 264) NL pseudopotentials 1.57 Mb ( 189, 544) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 1993) G-vector shells 0.01 Mb ( 995) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.09 Mb ( 378, 1056) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 4.38 Mb ( 544, 2, 264) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 219.96645, renormalised to 220.00000 Starting wfc are 296 randomized atomic wfcs total cpu time spent up to now is 12.4 secs per-process dynamical memory: 77.8 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.84E-04, avg # of iterations = 1.0 total cpu time spent up to now is 56.9 secs total energy = -2850.60953775 Ry Harris-Foulkes estimate = -2852.11625463 Ry estimated scf accuracy < 1.93899549 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-04, avg # of iterations = 3.9 total cpu time spent up to now is 91.3 secs total energy = -2849.55239325 Ry Harris-Foulkes estimate = -2853.96505543 Ry estimated scf accuracy < 14.49595380 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-04, avg # of iterations = 3.1 total cpu time spent up to now is 121.1 secs total energy = -2851.65740363 Ry Harris-Foulkes estimate = -2851.69537234 Ry estimated scf accuracy < 0.11889600 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-05, avg # of iterations = 2.1 total cpu time spent up to now is 144.1 secs total energy = -2851.67400543 Ry Harris-Foulkes estimate = -2851.67753869 Ry estimated scf accuracy < 0.00629569 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-06, avg # of iterations = 3.7 total cpu time spent up to now is 179.0 secs total energy = -2851.67557742 Ry Harris-Foulkes estimate = -2851.67572559 Ry estimated scf accuracy < 0.00035846 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 2.0 total cpu time spent up to now is 204.6 secs total energy = -2851.67565263 Ry Harris-Foulkes estimate = -2851.67568865 Ry estimated scf accuracy < 0.00007534 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 229.6 secs total energy = -2851.67566805 Ry Harris-Foulkes estimate = -2851.67566850 Ry estimated scf accuracy < 0.00000101 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-10, avg # of iterations = 3.0 total cpu time spent up to now is 259.8 secs total energy = -2851.67566840 Ry Harris-Foulkes estimate = -2851.67566841 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 283.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13247 PWs) bands (ev): -72.8090 -72.8090 -72.8089 -72.8089 -72.7906 -72.7906 -72.7906 -72.7906 -41.2617 -41.2617 -41.2614 -41.2614 -41.2150 -41.2150 -41.2144 -41.2144 -29.2476 -29.2476 -29.2449 -29.2449 -29.1293 -29.1293 -29.1271 -29.1271 -29.0856 -29.0856 -29.0856 -29.0856 -29.0045 -29.0045 -29.0041 -29.0041 -2.3634 -2.3634 -2.3547 -2.3547 -2.3531 -2.3531 -2.3420 -2.3420 -2.3399 -2.3399 -2.3268 -2.3268 -2.3262 -2.3262 -2.3201 -2.3201 -2.3106 -2.3106 -2.3096 -2.3096 -2.3045 -2.3045 -2.2956 -2.2956 -2.2949 -2.2949 -2.2942 -2.2942 -2.2777 -2.2777 -2.2762 -2.2762 -2.2730 -2.2730 -2.2601 -2.2601 -2.2482 -2.2482 -2.2450 -2.2450 -2.2334 -2.2334 -2.2274 -2.2274 -2.2156 -2.2156 -2.2133 -2.2133 -1.9195 -1.9195 -1.9149 -1.9149 -1.9068 -1.9068 -1.8926 -1.8926 -1.8924 -1.8924 -1.8872 -1.8872 -1.8792 -1.8792 -1.8743 -1.8743 -1.8634 -1.8634 -1.8581 -1.8581 -1.8520 -1.8520 -1.8486 -1.8486 -1.8382 -1.8382 -1.8376 -1.8376 -1.8352 -1.8352 -1.8300 -1.8300 -1.8196 -1.8196 -1.8163 -1.8163 -1.8080 -1.8080 -1.8042 -1.8042 -1.8015 -1.8015 -1.7978 -1.7978 -1.7972 -1.7972 -1.7861 -1.7861 -1.7716 -1.7716 -1.7693 -1.7693 -1.7603 -1.7603 -1.7578 -1.7578 -1.7467 -1.7467 -1.7377 -1.7377 -1.7249 -1.7249 -1.7234 -1.7234 -1.7109 -1.7109 -1.7083 -1.7083 -1.6831 -1.6831 -1.6704 -1.6704 1.7686 1.7686 4.7620 4.7620 5.1888 5.1888 5.2345 5.2345 5.4974 5.4974 5.5409 5.5409 5.9622 5.9622 6.1110 6.1110 7.3728 7.3728 7.4559 7.4559 7.5632 7.5632 7.6821 7.6821 7.9932 7.9932 8.1637 8.1637 8.1858 8.1858 8.4029 8.4029 8.5851 8.5851 8.7041 8.7041 8.8968 8.8968 9.7387 9.7387 9.7877 9.7877 10.3057 10.3057 10.3270 10.3270 10.3287 10.3287 10.3463 10.3463 10.6183 10.6183 10.6908 10.6908 11.0173 11.0173 11.1857 11.1857 11.7175 11.7175 12.1567 12.1567 12.1701 12.1701 12.4416 12.4416 12.4433 12.4433 13.3896 13.3896 13.5171 13.5171 13.5280 13.5280 13.7389 13.7389 13.8929 13.8929 14.0597 14.0597 14.7276 14.7276 14.8951 14.8951 15.1170 15.1170 15.6218 15.6218 15.8067 15.8067 15.8181 15.8181 15.9329 15.9329 16.0836 16.0836 16.6544 16.6544 17.7435 17.7435 18.2520 18.2520 18.3662 18.3662 18.4679 18.4679 18.6771 18.6771 18.7095 18.7095 19.6644 19.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2404 ( 13194 PWs) bands (ev): -72.8089 -72.8089 -72.8089 -72.8089 -72.7906 -72.7906 -72.7906 -72.7906 -41.2617 -41.2617 -41.2614 -41.2614 -41.2149 -41.2149 -41.2145 -41.2145 -29.2472 -29.2472 -29.2452 -29.2452 -29.1289 -29.1289 -29.1274 -29.1274 -29.0856 -29.0856 -29.0856 -29.0856 -29.0044 -29.0044 -29.0042 -29.0042 -2.3596 -2.3596 -2.3514 -2.3514 -2.3508 -2.3508 -2.3426 -2.3426 -2.3360 -2.3360 -2.3263 -2.3263 -2.3207 -2.3207 -2.3138 -2.3138 -2.3096 -2.3096 -2.3058 -2.3058 -2.3049 -2.3049 -2.2990 -2.2990 -2.2960 -2.2960 -2.2930 -2.2930 -2.2825 -2.2825 -2.2751 -2.2751 -2.2706 -2.2706 -2.2597 -2.2597 -2.2492 -2.2492 -2.2423 -2.2423 -2.2289 -2.2289 -2.2288 -2.2288 -2.2249 -2.2249 -2.2150 -2.2150 -1.9168 -1.9168 -1.9129 -1.9129 -1.9070 -1.9070 -1.8955 -1.8955 -1.8912 -1.8912 -1.8885 -1.8885 -1.8778 -1.8778 -1.8684 -1.8684 -1.8681 -1.8681 -1.8616 -1.8616 -1.8557 -1.8557 -1.8534 -1.8534 -1.8367 -1.8367 -1.8355 -1.8355 -1.8316 -1.8316 -1.8291 -1.8291 -1.8286 -1.8286 -1.8230 -1.8230 -1.8086 -1.8086 -1.8035 -1.8035 -1.8007 -1.8007 -1.7915 -1.7915 -1.7839 -1.7839 -1.7750 -1.7750 -1.7703 -1.7703 -1.7665 -1.7665 -1.7652 -1.7652 -1.7561 -1.7561 -1.7525 -1.7525 -1.7322 -1.7322 -1.7250 -1.7250 -1.7244 -1.7244 -1.7181 -1.7181 -1.7178 -1.7178 -1.6889 -1.6889 -1.6804 -1.6804 1.9825 1.9825 3.6519 3.6519 5.4018 5.4018 5.5998 5.5998 5.7140 5.7140 5.7215 5.7215 6.0269 6.0269 6.7170 6.7170 6.8216 6.8216 6.8846 6.8846 6.9765 6.9765 7.5461 7.5461 7.9854 7.9854 8.5604 8.5604 8.6304 8.6304 8.7582 8.7582 8.9894 8.9894 9.0712 9.0712 9.1395 9.1395 9.5681 9.5681 9.8771 9.8771 10.0173 10.0173 10.2689 10.2689 10.3098 10.3098 10.3897 10.3897 10.4280 10.4280 10.7916 10.7916 10.9927 10.9927 11.1775 11.1775 11.3254 11.3254 11.9101 11.9101 11.9389 11.9389 12.3055 12.3055 12.3525 12.3525 12.8962 12.8962 13.3695 13.3695 14.0885 14.0885 14.1573 14.1573 14.2529 14.2529 14.4175 14.4175 14.5182 14.5182 14.7245 14.7245 15.3591 15.3591 15.3957 15.3957 15.5782 15.5782 16.6337 16.6337 16.7053 16.7053 16.7674 16.7674 16.7872 16.7872 17.3141 17.3141 17.3164 17.3164 17.5247 17.5247 17.9542 17.9542 18.0037 18.0037 19.0413 19.0414 19.0666 19.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4808 ( 13246 PWs) bands (ev): -72.8089 -72.8089 -72.8089 -72.8089 -72.7906 -72.7906 -72.7906 -72.7906 -41.2616 -41.2616 -41.2616 -41.2616 -41.2147 -41.2147 -41.2147 -41.2147 -29.2462 -29.2462 -29.2462 -29.2462 -29.1282 -29.1282 -29.1282 -29.1282 -29.0856 -29.0856 -29.0856 -29.0856 -29.0043 -29.0043 -29.0043 -29.0043 -2.3531 -2.3531 -2.3531 -2.3531 -2.3448 -2.3448 -2.3448 -2.3448 -2.3298 -2.3298 -2.3298 -2.3298 -2.3100 -2.3100 -2.3100 -2.3100 -2.3069 -2.3069 -2.3069 -2.3069 -2.3006 -2.3006 -2.3006 -2.3006 -2.2961 -2.2961 -2.2961 -2.2961 -2.2834 -2.2834 -2.2834 -2.2834 -2.2597 -2.2597 -2.2597 -2.2597 -2.2465 -2.2465 -2.2465 -2.2465 -2.2328 -2.2328 -2.2328 -2.2328 -2.2213 -2.2213 -2.2213 -2.2213 -1.9156 -1.9156 -1.9156 -1.9156 -1.8985 -1.8985 -1.8985 -1.8985 -1.8873 -1.8873 -1.8873 -1.8873 -1.8816 -1.8816 -1.8816 -1.8816 -1.8586 -1.8586 -1.8586 -1.8586 -1.8568 -1.8568 -1.8568 -1.8568 -1.8395 -1.8395 -1.8395 -1.8395 -1.8325 -1.8325 -1.8325 -1.8325 -1.8232 -1.8232 -1.8232 -1.8232 -1.8107 -1.8107 -1.8107 -1.8107 -1.7902 -1.7902 -1.7902 -1.7902 -1.7753 -1.7753 -1.7753 -1.7753 -1.7656 -1.7656 -1.7656 -1.7656 -1.7553 -1.7553 -1.7553 -1.7553 -1.7463 -1.7463 -1.7463 -1.7463 -1.7361 -1.7361 -1.7361 -1.7361 -1.7051 -1.7051 -1.7051 -1.7051 -1.7029 -1.7029 -1.7029 -1.7029 2.6198 2.6198 2.6198 2.6198 5.8266 5.8266 5.8266 5.8266 5.9292 5.9292 5.9292 5.9292 6.1405 6.1405 6.1405 6.1405 6.2485 6.2485 6.2485 6.2485 7.4900 7.4900 7.4900 7.4900 8.5786 8.5786 8.5786 8.5786 8.8002 8.8002 8.8002 8.8002 9.3866 9.3866 9.3866 9.3866 9.4274 9.4274 9.4274 9.4274 9.9927 9.9927 9.9927 9.9927 10.1563 10.1563 10.1563 10.1563 10.4721 10.4721 10.4721 10.4721 10.5745 10.5745 10.5745 10.5745 11.0968 11.0968 11.0968 11.0968 11.7510 11.7510 11.7510 11.7510 12.2641 12.2641 12.2641 12.2641 12.7179 12.7179 12.7179 12.7179 14.5650 14.5650 14.5650 14.5650 15.0949 15.0949 15.0949 15.0949 15.1543 15.1543 15.1543 15.1543 15.2601 15.2601 15.2601 15.2601 15.3369 15.3369 15.3369 15.3369 15.9756 15.9756 15.9756 15.9756 17.7895 17.7895 17.7895 17.7895 18.1708 18.1708 18.1708 18.1708 18.3125 18.3125 18.3125 18.3125 18.5529 18.5529 18.5529 18.5529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6695 0.6695 0.6695 0.6695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 13167 PWs) bands (ev): -72.8089 -72.8089 -72.8089 -72.8089 -72.7906 -72.7906 -72.7906 -72.7906 -41.2616 -41.2616 -41.2613 -41.2613 -41.2150 -41.2150 -41.2146 -41.2146 -29.2469 -29.2469 -29.2450 -29.2450 -29.1294 -29.1294 -29.1279 -29.1279 -29.0851 -29.0851 -29.0851 -29.0851 -29.0047 -29.0047 -29.0044 -29.0044 -2.3604 -2.3604 -2.3523 -2.3523 -2.3499 -2.3499 -2.3418 -2.3418 -2.3377 -2.3377 -2.3253 -2.3253 -2.3211 -2.3211 -2.3150 -2.3150 -2.3119 -2.3119 -2.3114 -2.3114 -2.3019 -2.3019 -2.3002 -2.3002 -2.2956 -2.2956 -2.2935 -2.2935 -2.2779 -2.2779 -2.2767 -2.2767 -2.2733 -2.2733 -2.2622 -2.2622 -2.2533 -2.2533 -2.2432 -2.2432 -2.2371 -2.2371 -2.2296 -2.2296 -2.2221 -2.2221 -2.2142 -2.2142 -1.9139 -1.9139 -1.9119 -1.9119 -1.9041 -1.9041 -1.8964 -1.8964 -1.8949 -1.8949 -1.8898 -1.8898 -1.8849 -1.8849 -1.8767 -1.8767 -1.8687 -1.8687 -1.8616 -1.8616 -1.8592 -1.8592 -1.8466 -1.8466 -1.8415 -1.8415 -1.8376 -1.8376 -1.8326 -1.8326 -1.8298 -1.8298 -1.8229 -1.8229 -1.8171 -1.8171 -1.8126 -1.8126 -1.8104 -1.8104 -1.7950 -1.7950 -1.7878 -1.7878 -1.7811 -1.7811 -1.7736 -1.7736 -1.7712 -1.7712 -1.7653 -1.7653 -1.7605 -1.7605 -1.7513 -1.7513 -1.7472 -1.7472 -1.7362 -1.7362 -1.7261 -1.7261 -1.7191 -1.7191 -1.7130 -1.7130 -1.7086 -1.7086 -1.6887 -1.6887 -1.6789 -1.6789 2.0077 2.0077 3.8511 3.8511 5.1627 5.1627 5.3473 5.3473 5.7121 5.7121 5.8833 5.8833 6.0423 6.0423 6.7451 6.7451 6.8849 6.8849 6.9912 6.9912 7.1502 7.1502 7.2179 7.2179 7.7584 7.7584 8.3933 8.3933 8.6307 8.6307 8.7301 8.7301 8.7994 8.7994 9.0397 9.0397 9.2134 9.2134 9.6187 9.6187 9.9722 9.9722 10.1754 10.1754 10.2828 10.2828 10.3035 10.3035 10.3885 10.3885 10.4445 10.4445 10.6076 10.6076 10.8745 10.8745 11.2165 11.2165 11.4622 11.4622 12.0771 12.0771 12.1823 12.1823 12.3345 12.3345 12.4716 12.4716 13.5653 13.5653 13.6169 13.6169 13.9097 13.9097 14.0441 14.0441 14.0896 14.0896 14.3852 14.3852 14.4870 14.4870 15.0771 15.0771 15.2156 15.2156 15.3236 15.3236 15.5076 15.5076 16.1156 16.1156 16.3301 16.3301 16.8878 16.8878 17.0234 17.0234 17.2699 17.2699 17.5613 17.5613 18.0947 18.0947 18.3224 18.3224 18.6585 18.6585 18.7185 18.7185 18.8820 18.8820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2404 ( 13184 PWs) bands (ev): -72.8089 -72.8089 -72.8089 -72.8089 -72.7906 -72.7906 -72.7906 -72.7906 -41.2616 -41.2616 -41.2614 -41.2614 -41.2149 -41.2149 -41.2146 -41.2146 -29.2467 -29.2467 -29.2452 -29.2452 -29.1293 -29.1293 -29.1280 -29.1280 -29.0851 -29.0851 -29.0851 -29.0851 -29.0050 -29.0050 -29.0041 -29.0041 -2.3578 -2.3578 -2.3508 -2.3508 -2.3481 -2.3481 -2.3433 -2.3433 -2.3344 -2.3344 -2.3236 -2.3236 -2.3164 -2.3164 -2.3147 -2.3147 -2.3111 -2.3111 -2.3088 -2.3088 -2.3019 -2.3019 -2.2996 -2.2996 -2.2968 -2.2968 -2.2921 -2.2921 -2.2826 -2.2826 -2.2783 -2.2783 -2.2687 -2.2687 -2.2589 -2.2589 -2.2517 -2.2517 -2.2458 -2.2458 -2.2326 -2.2326 -2.2296 -2.2296 -2.2232 -2.2232 -2.2181 -2.2181 -1.9168 -1.9168 -1.9111 -1.9111 -1.9035 -1.9035 -1.8966 -1.8966 -1.8935 -1.8935 -1.8885 -1.8885 -1.8835 -1.8835 -1.8796 -1.8796 -1.8702 -1.8702 -1.8636 -1.8636 -1.8595 -1.8595 -1.8481 -1.8481 -1.8421 -1.8421 -1.8386 -1.8386 -1.8323 -1.8323 -1.8284 -1.8284 -1.8214 -1.8214 -1.8163 -1.8163 -1.8131 -1.8131 -1.8077 -1.8077 -1.7924 -1.7924 -1.7856 -1.7856 -1.7798 -1.7798 -1.7752 -1.7752 -1.7697 -1.7697 -1.7645 -1.7645 -1.7591 -1.7591 -1.7547 -1.7547 -1.7464 -1.7464 -1.7334 -1.7334 -1.7290 -1.7290 -1.7230 -1.7230 -1.7183 -1.7183 -1.7114 -1.7114 -1.6940 -1.6940 -1.6871 -1.6871 2.2179 2.2179 3.7099 3.7099 4.3377 4.3377 5.4954 5.4954 5.7329 5.7329 5.9461 5.9461 6.3383 6.3383 6.6101 6.6101 6.9555 6.9555 7.0293 7.0293 7.1161 7.1161 7.5088 7.5088 7.8614 7.8614 8.2835 8.2835 8.3879 8.3879 8.9672 8.9672 9.0762 9.0762 9.3141 9.3141 9.4724 9.4724 9.5562 9.5562 9.9739 9.9739 10.0771 10.0771 10.1564 10.1564 10.2548 10.2548 10.3459 10.3459 10.5329 10.5329 10.7283 10.7283 10.8407 10.8407 10.9958 10.9958 11.3618 11.3618 11.9381 11.9381 12.0821 12.0821 12.2441 12.2441 12.3591 12.3591 13.2796 13.2796 13.4664 13.4664 14.0842 14.0842 14.2687 14.2687 14.4698 14.4698 14.6695 14.6695 14.9706 14.9706 15.0688 15.0688 15.3003 15.3003 15.6266 15.6266 15.6961 15.6961 15.9948 15.9948 16.2238 16.2238 16.4108 16.4108 16.5711 16.5711 17.1848 17.1848 17.5701 17.5701 17.8722 17.8722 17.9512 17.9512 18.2600 18.2600 18.6150 18.6150 18.7378 18.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.4808 ( 13216 PWs) bands (ev): -72.8089 -72.8089 -72.8089 -72.8089 -72.7906 -72.7906 -72.7906 -72.7906 -41.2615 -41.2615 -41.2614 -41.2614 -41.2148 -41.2148 -41.2147 -41.2147 -29.2462 -29.2462 -29.2456 -29.2456 -29.1291 -29.1291 -29.1282 -29.1282 -29.0852 -29.0852 -29.0851 -29.0851 -29.0052 -29.0052 -29.0040 -29.0040 -2.3545 -2.3545 -2.3497 -2.3497 -2.3472 -2.3472 -2.3443 -2.3443 -2.3307 -2.3307 -2.3230 -2.3230 -2.3131 -2.3131 -2.3126 -2.3126 -2.3072 -2.3072 -2.3059 -2.3059 -2.3029 -2.3029 -2.2986 -2.2986 -2.2963 -2.2963 -2.2940 -2.2940 -2.2857 -2.2857 -2.2824 -2.2824 -2.2640 -2.2640 -2.2560 -2.2560 -2.2473 -2.2473 -2.2423 -2.2423 -2.2372 -2.2372 -2.2328 -2.2328 -2.2252 -2.2252 -2.2179 -2.2179 -1.9207 -1.9207 -1.9090 -1.9090 -1.9052 -1.9052 -1.8978 -1.8978 -1.8890 -1.8890 -1.8876 -1.8876 -1.8810 -1.8810 -1.8806 -1.8806 -1.8734 -1.8734 -1.8675 -1.8675 -1.8550 -1.8550 -1.8485 -1.8485 -1.8450 -1.8450 -1.8424 -1.8424 -1.8352 -1.8352 -1.8230 -1.8230 -1.8208 -1.8208 -1.8194 -1.8194 -1.8072 -1.8072 -1.8031 -1.8031 -1.7901 -1.7901 -1.7869 -1.7869 -1.7781 -1.7781 -1.7774 -1.7774 -1.7682 -1.7682 -1.7648 -1.7648 -1.7588 -1.7588 -1.7558 -1.7558 -1.7449 -1.7449 -1.7354 -1.7354 -1.7326 -1.7326 -1.7306 -1.7306 -1.7114 -1.7114 -1.7083 -1.7083 -1.7043 -1.7043 -1.7010 -1.7010 2.8345 2.8345 2.8366 2.8366 4.7399 4.7399 4.7445 4.7445 5.9870 5.9870 6.0158 6.0158 6.3523 6.3523 6.3709 6.3709 6.9931 6.9931 7.0277 7.0277 7.2918 7.2918 7.3194 7.3194 8.4104 8.4104 8.5542 8.5542 8.7068 8.7068 8.7425 8.7425 9.2408 9.2408 9.2772 9.2772 9.6638 9.6638 9.7256 9.7256 9.9231 9.9231 9.9975 9.9975 10.1216 10.1216 10.1506 10.1506 10.2941 10.2941 10.4237 10.4237 10.6298 10.6298 10.7995 10.7995 11.1685 11.1685 11.1695 11.1695 11.8593 11.8593 11.9120 11.9120 12.2080 12.2080 12.3001 12.3001 13.0699 13.0699 13.1493 13.1493 14.4940 14.4940 14.5344 14.5344 14.7748 14.7748 14.7875 14.7875 15.0615 15.0615 15.1311 15.1311 15.6510 15.6510 15.7743 15.7743 15.9179 15.9179 15.9967 15.9967 16.1733 16.1733 16.2009 16.2009 16.7567 16.7567 16.8094 16.8094 17.1632 17.1632 17.2084 17.2084 18.1300 18.1300 18.2168 18.2168 18.2540 18.2540 18.3530 18.3530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13128 PWs) bands (ev): -72.8089 -72.8089 -72.8089 -72.8089 -72.7906 -72.7906 -72.7906 -72.7906 -41.2614 -41.2614 -41.2614 -41.2614 -41.2148 -41.2148 -41.2148 -41.2148 -29.2457 -29.2457 -29.2457 -29.2457 -29.1291 -29.1291 -29.1291 -29.1291 -29.0846 -29.0846 -29.0846 -29.0846 -29.0048 -29.0048 -29.0048 -29.0048 -2.3548 -2.3548 -2.3548 -2.3548 -2.3447 -2.3447 -2.3447 -2.3447 -2.3277 -2.3277 -2.3277 -2.3277 -2.3187 -2.3187 -2.3187 -2.3187 -2.3070 -2.3070 -2.3070 -2.3070 -2.3014 -2.3014 -2.3014 -2.3014 -2.2943 -2.2943 -2.2943 -2.2943 -2.2813 -2.2813 -2.2813 -2.2813 -2.2681 -2.2681 -2.2681 -2.2681 -2.2483 -2.2483 -2.2483 -2.2483 -2.2354 -2.2354 -2.2354 -2.2354 -2.2236 -2.2236 -2.2236 -2.2236 -1.9083 -1.9083 -1.9083 -1.9083 -1.9023 -1.9023 -1.9023 -1.9023 -1.8948 -1.8948 -1.8948 -1.8948 -1.8805 -1.8805 -1.8805 -1.8805 -1.8691 -1.8691 -1.8691 -1.8691 -1.8626 -1.8626 -1.8626 -1.8626 -1.8398 -1.8398 -1.8398 -1.8398 -1.8300 -1.8300 -1.8300 -1.8300 -1.8210 -1.8210 -1.8210 -1.8210 -1.8086 -1.8086 -1.8086 -1.8086 -1.7865 -1.7865 -1.7865 -1.7865 -1.7716 -1.7716 -1.7716 -1.7716 -1.7617 -1.7617 -1.7617 -1.7617 -1.7512 -1.7512 -1.7512 -1.7512 -1.7461 -1.7461 -1.7461 -1.7461 -1.7189 -1.7189 -1.7189 -1.7189 -1.7039 -1.7039 -1.7039 -1.7039 -1.6982 -1.6982 -1.6982 -1.6982 2.7184 2.7184 2.7184 2.7184 5.6790 5.6790 5.6790 5.6790 5.8779 5.8779 5.8779 5.8779 6.2462 6.2462 6.2462 6.2462 6.5170 6.5170 6.5170 6.5170 6.8807 6.8807 6.8807 6.8807 8.1538 8.1538 8.1538 8.1538 9.2178 9.2178 9.2178 9.2178 9.3618 9.3618 9.3618 9.3618 9.6430 9.6430 9.6430 9.6430 9.7291 9.7291 9.7291 9.7291 10.1741 10.1741 10.1741 10.1741 10.3957 10.3957 10.3957 10.3957 10.7321 10.7321 10.7321 10.7321 10.9848 10.9848 10.9848 10.9848 12.0687 12.0687 12.0687 12.0687 12.2969 12.2969 12.2969 12.2969 13.7176 13.7176 13.7176 13.7176 14.3277 14.3277 14.3277 14.3277 14.5216 14.5216 14.5216 14.5216 15.0562 15.0562 15.0562 15.0562 15.3403 15.3403 15.3403 15.3403 16.0134 16.0134 16.0134 16.0134 16.3917 16.3917 16.3917 16.3917 17.0564 17.0564 17.0564 17.0564 18.1083 18.1083 18.1083 18.1083 18.1675 18.1675 18.1675 18.1675 18.6976 18.6976 18.6976 18.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2404 ( 13178 PWs) bands (ev): -72.8089 -72.8089 -72.8089 -72.8089 -72.7906 -72.7906 -72.7906 -72.7906 -41.2615 -41.2615 -41.2613 -41.2613 -41.2149 -41.2149 -41.2148 -41.2148 -29.2460 -29.2460 -29.2454 -29.2454 -29.1296 -29.1296 -29.1287 -29.1287 -29.0847 -29.0847 -29.0846 -29.0846 -29.0054 -29.0054 -29.0042 -29.0042 -2.3544 -2.3544 -2.3521 -2.3521 -2.3462 -2.3462 -2.3439 -2.3439 -2.3282 -2.3282 -2.3218 -2.3218 -2.3203 -2.3203 -2.3156 -2.3156 -2.3090 -2.3090 -2.3051 -2.3051 -2.3013 -2.3013 -2.3005 -2.3005 -2.2984 -2.2984 -2.2905 -2.2905 -2.2840 -2.2840 -2.2833 -2.2833 -2.2656 -2.2656 -2.2609 -2.2609 -2.2491 -2.2491 -2.2470 -2.2470 -2.2385 -2.2385 -2.2310 -2.2310 -2.2227 -2.2227 -2.2221 -2.2221 -1.9135 -1.9135 -1.9107 -1.9107 -1.9081 -1.9081 -1.8965 -1.8965 -1.8922 -1.8922 -1.8910 -1.8910 -1.8865 -1.8865 -1.8785 -1.8785 -1.8752 -1.8752 -1.8648 -1.8648 -1.8609 -1.8609 -1.8561 -1.8561 -1.8484 -1.8484 -1.8382 -1.8382 -1.8321 -1.8321 -1.8273 -1.8273 -1.8180 -1.8180 -1.8168 -1.8168 -1.8077 -1.8077 -1.8055 -1.8055 -1.7864 -1.7864 -1.7820 -1.7820 -1.7775 -1.7775 -1.7748 -1.7748 -1.7681 -1.7681 -1.7610 -1.7610 -1.7578 -1.7578 -1.7532 -1.7532 -1.7422 -1.7422 -1.7389 -1.7389 -1.7251 -1.7251 -1.7167 -1.7167 -1.7145 -1.7145 -1.7049 -1.7049 -1.7044 -1.7044 -1.6987 -1.6987 2.9043 2.9043 2.9050 2.9050 4.6449 4.6449 4.6476 4.6476 6.1165 6.1165 6.1821 6.1821 6.4766 6.4766 6.5010 6.5010 6.6439 6.6439 6.7102 6.7102 7.3088 7.3088 7.3969 7.3969 8.0214 8.0214 8.0568 8.0568 8.9374 8.9374 9.0229 9.0229 9.3437 9.3437 9.3782 9.3782 9.5568 9.5568 9.6125 9.6125 9.8012 9.8012 9.8742 9.8742 10.1716 10.1716 10.2364 10.2364 10.4642 10.4642 10.4812 10.4812 10.6364 10.6364 10.8234 10.8234 11.1316 11.1316 11.1886 11.1886 11.9743 11.9743 11.9856 11.9856 12.2975 12.2975 12.4053 12.4053 13.5606 13.5606 13.6230 13.6230 14.3561 14.3561 14.5056 14.5056 14.7660 14.7660 14.7976 14.7976 14.8420 14.8420 14.9403 14.9403 15.5743 15.5743 15.6118 15.6118 15.7857 15.7857 15.8645 15.8645 16.3832 16.3832 16.4194 16.4194 17.1556 17.1556 17.2542 17.2542 17.4513 17.4513 17.4592 17.4592 17.7409 17.7409 17.7900 17.7900 18.2032 18.2032 18.2826 18.2827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.4808 ( 13132 PWs) bands (ev): -72.8089 -72.8089 -72.8089 -72.8089 -72.7906 -72.7906 -72.7906 -72.7906 -41.2615 -41.2615 -41.2613 -41.2613 -41.2149 -41.2149 -41.2148 -41.2148 -29.2460 -29.2460 -29.2452 -29.2452 -29.1298 -29.1298 -29.1285 -29.1285 -29.0847 -29.0847 -29.0846 -29.0846 -29.0056 -29.0056 -29.0040 -29.0040 -2.3532 -2.3532 -2.3500 -2.3500 -2.3469 -2.3469 -2.3439 -2.3439 -2.3248 -2.3248 -2.3242 -2.3242 -2.3196 -2.3196 -2.3108 -2.3108 -2.3048 -2.3048 -2.3042 -2.3042 -2.3017 -2.3017 -2.3011 -2.3011 -2.2949 -2.2949 -2.2949 -2.2949 -2.2882 -2.2882 -2.2858 -2.2858 -2.2622 -2.2622 -2.2555 -2.2555 -2.2489 -2.2489 -2.2444 -2.2444 -2.2339 -2.2339 -2.2317 -2.2317 -2.2284 -2.2284 -2.2164 -2.2164 -1.9181 -1.9181 -1.9123 -1.9123 -1.9112 -1.9112 -1.8955 -1.8955 -1.8895 -1.8895 -1.8888 -1.8888 -1.8844 -1.8844 -1.8809 -1.8809 -1.8741 -1.8741 -1.8701 -1.8701 -1.8559 -1.8559 -1.8534 -1.8534 -1.8465 -1.8465 -1.8431 -1.8431 -1.8368 -1.8368 -1.8226 -1.8226 -1.8158 -1.8158 -1.8120 -1.8120 -1.8057 -1.8057 -1.8043 -1.8043 -1.7811 -1.7811 -1.7810 -1.7810 -1.7773 -1.7773 -1.7759 -1.7759 -1.7699 -1.7699 -1.7663 -1.7663 -1.7640 -1.7640 -1.7612 -1.7612 -1.7394 -1.7394 -1.7333 -1.7333 -1.7278 -1.7278 -1.7193 -1.7193 -1.7143 -1.7143 -1.7138 -1.7138 -1.7074 -1.7074 -1.7023 -1.7023 3.2477 3.2477 3.2505 3.2505 3.9410 3.9410 3.9453 3.9453 6.1397 6.1397 6.2123 6.2123 6.6130 6.6130 6.6857 6.6857 6.9094 6.9094 6.9537 6.9537 7.0382 7.0382 7.1386 7.1386 8.6104 8.6104 8.6168 8.6168 8.7672 8.7672 8.8360 8.8360 9.2524 9.2524 9.3837 9.3837 9.6266 9.6266 9.6308 9.6308 9.6732 9.6732 9.7748 9.7748 10.0929 10.0929 10.1111 10.1111 10.5139 10.5139 10.6432 10.6432 10.6671 10.6671 10.9609 10.9609 11.2218 11.2218 11.3135 11.3135 11.8203 11.8203 11.8227 11.8227 12.3955 12.3955 12.4804 12.4804 13.4351 13.4351 13.5782 13.5782 14.3379 14.3379 14.3477 14.3477 14.7919 14.7919 14.8425 14.8425 15.3251 15.3251 15.3492 15.3492 15.4123 15.4123 15.4236 15.4236 16.3305 16.3305 16.3559 16.3559 16.4748 16.4748 16.4979 16.4979 16.6067 16.6067 16.6771 16.6771 17.0862 17.0862 17.1472 17.1472 17.3012 17.3012 17.3564 17.3564 17.4935 17.4935 17.5428 17.5428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.0000 ( 13154 PWs) bands (ev): -72.8089 -72.8089 -72.8089 -72.8089 -72.7906 -72.7906 -72.7906 -72.7906 -41.2615 -41.2615 -41.2613 -41.2613 -41.2150 -41.2150 -41.2147 -41.2147 -29.2463 -29.2463 -29.2450 -29.2450 -29.1296 -29.1296 -29.1286 -29.1286 -29.0846 -29.0846 -29.0846 -29.0846 -29.0049 -29.0049 -29.0047 -29.0047 -2.3588 -2.3588 -2.3523 -2.3523 -2.3478 -2.3478 -2.3424 -2.3424 -2.3381 -2.3381 -2.3239 -2.3239 -2.3176 -2.3176 -2.3167 -2.3167 -2.3126 -2.3126 -2.3080 -2.3080 -2.3062 -2.3062 -2.2989 -2.2989 -2.2946 -2.2946 -2.2907 -2.2907 -2.2812 -2.2812 -2.2764 -2.2764 -2.2708 -2.2708 -2.2663 -2.2663 -2.2554 -2.2554 -2.2417 -2.2417 -2.2375 -2.2375 -2.2309 -2.2309 -2.2247 -2.2247 -2.2168 -2.2168 -1.9161 -1.9161 -1.9126 -1.9126 -1.9044 -1.9044 -1.8991 -1.8991 -1.8953 -1.8953 -1.8903 -1.8903 -1.8847 -1.8847 -1.8787 -1.8787 -1.8665 -1.8665 -1.8633 -1.8633 -1.8582 -1.8582 -1.8558 -1.8558 -1.8449 -1.8449 -1.8407 -1.8407 -1.8337 -1.8337 -1.8249 -1.8249 -1.8233 -1.8233 -1.8158 -1.8158 -1.8075 -1.8075 -1.8027 -1.8027 -1.7965 -1.7965 -1.7869 -1.7869 -1.7775 -1.7775 -1.7743 -1.7743 -1.7673 -1.7673 -1.7639 -1.7639 -1.7576 -1.7576 -1.7488 -1.7488 -1.7422 -1.7422 -1.7347 -1.7347 -1.7281 -1.7281 -1.7235 -1.7235 -1.7130 -1.7130 -1.7056 -1.7056 -1.6909 -1.6909 -1.6821 -1.6821 2.2467 2.2467 4.0434 4.0434 4.1258 4.1258 5.4709 5.4709 5.6156 5.6156 5.9708 5.9708 6.0635 6.0635 6.7277 6.7277 6.9305 6.9305 6.9638 6.9638 7.0836 7.0836 7.2367 7.2367 8.0361 8.0361 8.4527 8.4527 8.6863 8.6863 8.9176 8.9176 9.0408 9.0408 9.2369 9.2369 9.2869 9.2869 9.4204 9.4204 9.8754 9.8754 10.0402 10.0402 10.2457 10.2457 10.3377 10.3377 10.3748 10.3748 10.5839 10.5839 10.7653 10.7653 10.8221 10.8221 11.0657 11.0657 11.2274 11.2274 11.8652 11.8652 12.1707 12.1707 12.3853 12.3853 12.4402 12.4402 13.3204 13.3204 13.5893 13.5893 14.2094 14.2094 14.3153 14.3153 14.5029 14.5029 14.7051 14.7051 14.8699 14.8699 15.1407 15.1407 15.5242 15.5242 15.7859 15.7859 15.8749 15.8749 15.9869 15.9869 16.0389 16.0389 16.5462 16.5462 16.9814 16.9814 17.1938 17.1938 17.5337 17.5337 17.7396 17.7396 17.8383 17.8383 18.2150 18.2150 18.5603 18.5603 18.7402 18.7402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.2404 ( 13174 PWs) bands (ev): -72.8089 -72.8089 -72.8089 -72.8089 -72.7906 -72.7906 -72.7906 -72.7906 -41.2615 -41.2615 -41.2613 -41.2613 -41.2149 -41.2149 -41.2147 -41.2147 -29.2462 -29.2462 -29.2451 -29.2451 -29.1296 -29.1296 -29.1287 -29.1287 -29.0847 -29.0847 -29.0846 -29.0846 -29.0052 -29.0052 -29.0044 -29.0044 -2.3567 -2.3567 -2.3505 -2.3505 -2.3475 -2.3475 -2.3441 -2.3441 -2.3356 -2.3356 -2.3215 -2.3215 -2.3181 -2.3181 -2.3143 -2.3143 -2.3117 -2.3117 -2.3062 -2.3062 -2.3049 -2.3049 -2.2987 -2.2987 -2.2956 -2.2956 -2.2907 -2.2907 -2.2824 -2.2824 -2.2777 -2.2777 -2.2683 -2.2683 -2.2605 -2.2605 -2.2551 -2.2551 -2.2443 -2.2443 -2.2375 -2.2375 -2.2296 -2.2296 -2.2218 -2.2218 -2.2184 -2.2184 -1.9167 -1.9167 -1.9135 -1.9135 -1.9041 -1.9041 -1.8979 -1.8979 -1.8959 -1.8959 -1.8918 -1.8918 -1.8846 -1.8846 -1.8786 -1.8786 -1.8705 -1.8705 -1.8645 -1.8645 -1.8599 -1.8599 -1.8552 -1.8552 -1.8456 -1.8456 -1.8380 -1.8380 -1.8318 -1.8318 -1.8245 -1.8245 -1.8226 -1.8226 -1.8186 -1.8186 -1.8080 -1.8080 -1.7973 -1.7973 -1.7910 -1.7910 -1.7858 -1.7858 -1.7754 -1.7754 -1.7738 -1.7738 -1.7702 -1.7702 -1.7660 -1.7660 -1.7565 -1.7565 -1.7499 -1.7499 -1.7440 -1.7440 -1.7356 -1.7356 -1.7306 -1.7306 -1.7262 -1.7262 -1.7155 -1.7155 -1.7081 -1.7081 -1.6965 -1.6965 -1.6889 -1.6889 2.4531 2.4531 3.8619 3.8619 4.3030 4.3030 4.6596 4.6596 5.6997 5.6997 5.8184 5.8184 5.9961 5.9961 6.5840 6.5840 7.0552 7.0552 7.1387 7.1387 7.2832 7.2832 7.7219 7.7219 7.8814 7.8814 8.5366 8.5366 8.6734 8.6734 8.8685 8.8685 9.1768 9.1768 9.3303 9.3303 9.4985 9.4985 9.6666 9.6666 9.8615 9.8615 10.0290 10.0290 10.1999 10.1999 10.3029 10.3029 10.4213 10.4213 10.4995 10.4995 10.7163 10.7163 10.8703 10.8703 11.1100 11.1100 11.2442 11.2442 11.9749 11.9749 12.0349 12.0349 12.2792 12.2792 12.5174 12.5174 13.1910 13.1910 13.5725 13.5725 14.0392 14.0392 14.2088 14.2088 14.6342 14.6342 14.9053 14.9053 15.1065 15.1065 15.2577 15.2577 15.3575 15.3575 15.4514 15.4514 16.1415 16.1415 16.2929 16.2929 16.4722 16.4722 16.4873 16.4873 16.6659 16.6659 16.6979 16.6979 16.9669 16.9669 17.4808 17.4808 17.6593 17.6593 17.8259 17.8259 18.1099 18.1099 18.3891 18.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.4808 ( 13182 PWs) bands (ev): -72.8089 -72.8089 -72.8089 -72.8089 -72.7906 -72.7906 -72.7906 -72.7906 -41.2615 -41.2615 -41.2613 -41.2613 -41.2149 -41.2149 -41.2148 -41.2148 -29.2459 -29.2459 -29.2454 -29.2454 -29.1296 -29.1296 -29.1287 -29.1287 -29.0847 -29.0847 -29.0846 -29.0846 -29.0054 -29.0054 -29.0042 -29.0042 -2.3542 -2.3542 -2.3485 -2.3485 -2.3480 -2.3480 -2.3453 -2.3453 -2.3338 -2.3338 -2.3212 -2.3212 -2.3161 -2.3161 -2.3121 -2.3121 -2.3083 -2.3083 -2.3061 -2.3061 -2.3020 -2.3020 -2.2989 -2.2989 -2.2948 -2.2948 -2.2945 -2.2945 -2.2837 -2.2837 -2.2788 -2.2788 -2.2653 -2.2653 -2.2564 -2.2564 -2.2517 -2.2517 -2.2436 -2.2436 -2.2367 -2.2367 -2.2358 -2.2358 -2.2222 -2.2222 -2.2149 -2.2149 -1.9191 -1.9191 -1.9115 -1.9115 -1.9057 -1.9057 -1.9021 -1.9021 -1.8931 -1.8931 -1.8899 -1.8899 -1.8824 -1.8824 -1.8812 -1.8812 -1.8726 -1.8726 -1.8662 -1.8662 -1.8609 -1.8609 -1.8528 -1.8528 -1.8482 -1.8482 -1.8387 -1.8387 -1.8295 -1.8295 -1.8249 -1.8249 -1.8237 -1.8237 -1.8153 -1.8153 -1.8052 -1.8052 -1.7929 -1.7929 -1.7900 -1.7900 -1.7822 -1.7822 -1.7789 -1.7789 -1.7737 -1.7737 -1.7684 -1.7684 -1.7636 -1.7636 -1.7607 -1.7607 -1.7557 -1.7557 -1.7440 -1.7440 -1.7355 -1.7355 -1.7321 -1.7321 -1.7265 -1.7265 -1.7164 -1.7164 -1.7106 -1.7106 -1.7021 -1.7021 -1.6990 -1.6990 3.0494 3.0494 3.0563 3.0563 4.6736 4.6736 4.7660 4.7660 5.1199 5.1199 5.3092 5.3092 6.1083 6.1083 6.5405 6.5405 7.2210 7.2210 7.2867 7.2867 7.3641 7.3641 7.6313 7.6313 8.3541 8.3541 8.5332 8.5332 8.8183 8.8183 9.0565 9.0565 9.1510 9.1510 9.5127 9.5127 9.5831 9.5831 9.7902 9.7902 9.8677 9.8677 9.9897 9.9897 10.1413 10.1413 10.2136 10.2136 10.3565 10.3565 10.5047 10.5047 10.7793 10.7793 10.9781 10.9781 11.1310 11.1310 11.2048 11.2048 11.9171 11.9171 12.0566 12.0566 12.1616 12.1616 12.5438 12.5438 13.0308 13.0308 13.4839 13.4839 14.2196 14.2196 14.3736 14.3736 14.5112 14.5112 14.7681 14.7681 14.9618 14.9618 15.2837 15.2837 15.6197 15.6197 15.7540 15.7540 16.0450 16.0450 16.0968 16.0968 16.3095 16.3095 16.4884 16.4884 16.5191 16.5191 16.5842 16.5842 16.8789 16.8789 17.3121 17.3121 17.3709 17.3709 17.9758 17.9758 18.0117 18.0117 18.1135 18.1135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 13154 PWs) bands (ev): -72.8089 -72.8089 -72.8089 -72.8089 -72.7906 -72.7906 -72.7906 -72.7906 -41.2613 -41.2613 -41.2613 -41.2613 -41.2149 -41.2149 -41.2149 -41.2149 -29.2454 -29.2454 -29.2454 -29.2454 -29.1296 -29.1296 -29.1296 -29.1296 -29.0841 -29.0841 -29.0841 -29.0841 -29.0051 -29.0051 -29.0051 -29.0051 -2.3554 -2.3554 -2.3554 -2.3554 -2.3451 -2.3451 -2.3451 -2.3451 -2.3305 -2.3305 -2.3305 -2.3305 -2.3179 -2.3179 -2.3179 -2.3179 -2.3074 -2.3074 -2.3074 -2.3074 -2.3027 -2.3027 -2.3027 -2.3027 -2.2907 -2.2907 -2.2907 -2.2907 -2.2797 -2.2797 -2.2797 -2.2797 -2.2702 -2.2702 -2.2702 -2.2702 -2.2475 -2.2475 -2.2475 -2.2475 -2.2351 -2.2351 -2.2351 -2.2351 -2.2243 -2.2243 -2.2243 -2.2243 -1.9178 -1.9178 -1.9178 -1.9178 -1.9011 -1.9011 -1.9011 -1.9011 -1.8926 -1.8926 -1.8926 -1.8926 -1.8803 -1.8803 -1.8803 -1.8803 -1.8655 -1.8655 -1.8655 -1.8655 -1.8623 -1.8623 -1.8623 -1.8623 -1.8471 -1.8471 -1.8471 -1.8471 -1.8301 -1.8301 -1.8301 -1.8301 -1.8191 -1.8191 -1.8191 -1.8191 -1.7974 -1.7974 -1.7974 -1.7974 -1.7856 -1.7856 -1.7856 -1.7856 -1.7792 -1.7792 -1.7792 -1.7792 -1.7632 -1.7632 -1.7632 -1.7632 -1.7493 -1.7493 -1.7493 -1.7493 -1.7407 -1.7407 -1.7407 -1.7407 -1.7214 -1.7214 -1.7214 -1.7214 -1.7133 -1.7133 -1.7133 -1.7133 -1.6877 -1.6877 -1.6877 -1.6877 2.9550 2.9550 2.9550 2.9550 4.7504 4.7504 4.7504 4.7504 5.7967 5.7967 5.7967 5.7967 6.4526 6.4526 6.4526 6.4526 6.6646 6.6646 6.6646 6.6646 7.4058 7.4058 7.4058 7.4058 8.1630 8.1630 8.1630 8.1630 8.9226 8.9226 8.9226 8.9226 9.4650 9.4650 9.4650 9.4650 9.7077 9.7077 9.7077 9.7077 9.9336 9.9336 9.9336 9.9336 10.1863 10.1863 10.1863 10.1863 10.4434 10.4434 10.4434 10.4434 10.6701 10.6701 10.6701 10.6701 10.9034 10.9034 10.9034 10.9034 11.9939 11.9939 11.9939 11.9939 12.3336 12.3336 12.3336 12.3336 13.4049 13.4049 13.4049 13.4049 14.6044 14.6044 14.6044 14.6044 14.9446 14.9446 14.9446 14.9446 15.3172 15.3172 15.3172 15.3172 15.4291 15.4291 15.4291 15.4291 16.2913 16.2913 16.2913 16.2913 16.6350 16.6350 16.6350 16.6350 16.8141 16.8141 16.8141 16.8141 17.5397 17.5397 17.5397 17.5397 17.6693 17.6693 17.6693 17.6693 18.3625 18.3625 18.3625 18.3625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.2404 ( 13180 PWs) bands (ev): -72.8089 -72.8089 -72.8089 -72.8089 -72.7906 -72.7906 -72.7906 -72.7906 -41.2613 -41.2613 -41.2612 -41.2612 -41.2150 -41.2150 -41.2149 -41.2149 -29.2456 -29.2456 -29.2452 -29.2452 -29.1300 -29.1300 -29.1293 -29.1293 -29.0842 -29.0842 -29.0841 -29.0841 -29.0055 -29.0055 -29.0047 -29.0047 -2.3542 -2.3542 -2.3528 -2.3528 -2.3465 -2.3465 -2.3447 -2.3447 -2.3325 -2.3325 -2.3278 -2.3278 -2.3169 -2.3169 -2.3148 -2.3148 -2.3091 -2.3091 -2.3058 -2.3058 -2.3036 -2.3036 -2.3006 -2.3006 -2.2943 -2.2943 -2.2922 -2.2922 -2.2793 -2.2793 -2.2782 -2.2782 -2.2679 -2.2679 -2.2634 -2.2634 -2.2500 -2.2500 -2.2495 -2.2495 -2.2393 -2.2393 -2.2317 -2.2317 -2.2203 -2.2203 -2.2195 -2.2195 -1.9190 -1.9190 -1.9147 -1.9147 -1.9064 -1.9064 -1.8999 -1.8999 -1.8939 -1.8939 -1.8930 -1.8930 -1.8837 -1.8837 -1.8808 -1.8808 -1.8701 -1.8701 -1.8654 -1.8654 -1.8652 -1.8652 -1.8551 -1.8551 -1.8520 -1.8520 -1.8403 -1.8403 -1.8284 -1.8284 -1.8283 -1.8283 -1.8188 -1.8188 -1.8186 -1.8186 -1.7990 -1.7990 -1.7931 -1.7931 -1.7857 -1.7857 -1.7854 -1.7854 -1.7787 -1.7787 -1.7776 -1.7776 -1.7616 -1.7616 -1.7613 -1.7613 -1.7548 -1.7548 -1.7524 -1.7524 -1.7436 -1.7436 -1.7371 -1.7371 -1.7299 -1.7299 -1.7207 -1.7207 -1.7166 -1.7166 -1.7126 -1.7126 -1.6960 -1.6960 -1.6907 -1.6907 3.1368 3.1368 3.1384 3.1384 4.6140 4.6140 4.6256 4.6256 5.2600 5.2600 5.2692 5.2692 6.1537 6.1537 6.1577 6.1577 7.3713 7.3713 7.3989 7.3989 7.5135 7.5135 7.5557 7.5557 8.0649 8.0649 8.1119 8.1119 8.9581 8.9581 9.0538 9.0538 9.3974 9.3974 9.4725 9.4725 9.6434 9.6434 9.7056 9.7056 9.9313 9.9313 9.9395 9.9395 10.2232 10.2232 10.2663 10.2663 10.4462 10.4462 10.5076 10.5076 10.6691 10.6691 10.8734 10.8734 11.0997 11.0997 11.1916 11.1916 12.0953 12.0953 12.0987 12.0987 12.3535 12.3535 12.3606 12.3606 13.3950 13.3950 13.4463 13.4463 14.3095 14.3095 14.3345 14.3345 14.7609 14.7609 14.8241 14.8241 15.2565 15.2565 15.2605 15.2605 15.5921 15.5921 15.6289 15.6289 15.9301 15.9301 15.9493 15.9493 16.2607 16.2607 16.2812 16.2812 16.8124 16.8124 16.8204 16.8204 17.2041 17.2041 17.2117 17.2117 17.5426 17.5426 17.5661 17.5661 18.0081 18.0081 18.0530 18.0530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.4808 ( 13160 PWs) bands (ev): -72.8089 -72.8089 -72.8089 -72.8089 -72.7906 -72.7906 -72.7906 -72.7906 -41.2614 -41.2614 -41.2612 -41.2612 -41.2150 -41.2150 -41.2149 -41.2149 -29.2457 -29.2457 -29.2451 -29.2451 -29.1301 -29.1301 -29.1292 -29.1292 -29.0842 -29.0842 -29.0841 -29.0841 -29.0057 -29.0057 -29.0045 -29.0045 -2.3524 -2.3524 -2.3497 -2.3497 -2.3471 -2.3471 -2.3456 -2.3456 -2.3334 -2.3334 -2.3264 -2.3264 -2.3170 -2.3170 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7.6997 7.7268 7.7268 8.3409 8.3409 8.3747 8.3747 9.0509 9.0509 9.2679 9.2679 9.3812 9.3812 9.4033 9.4033 9.5467 9.5467 9.7337 9.7337 9.9361 9.9361 9.9809 9.9809 10.1208 10.1208 10.1686 10.1686 10.4604 10.4604 10.5529 10.5529 10.7118 10.7118 11.0296 11.0296 11.3747 11.3747 11.4887 11.4887 12.0497 12.0497 12.1126 12.1126 12.5134 12.5134 12.5667 12.5667 13.4401 13.4401 13.5338 13.5338 14.1180 14.1180 14.1673 14.1673 14.6636 14.6636 14.7550 14.7550 15.0364 15.0364 15.1040 15.1040 15.3577 15.3577 15.3586 15.3586 15.6334 15.6334 15.6475 15.6475 15.8307 15.8307 15.8623 15.8623 16.7286 16.7286 16.7408 16.7408 17.0322 17.0322 17.1453 17.1453 17.8348 17.8348 17.9277 17.9277 18.0867 18.0867 18.1519 18.1519 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 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6.7636 6.7636 7.6845 7.6845 7.6845 7.6845 7.7780 7.7780 7.7780 7.7780 9.2867 9.2867 9.2867 9.2867 9.5917 9.5917 9.5917 9.5917 9.8502 9.8502 9.8502 9.8502 9.9397 9.9397 9.9397 9.9397 10.2937 10.2937 10.2937 10.2937 10.3980 10.3980 10.3980 10.3980 10.6089 10.6089 10.6089 10.6089 10.7523 10.7523 10.7523 10.7523 11.7705 11.7705 11.7705 11.7705 12.5606 12.5606 12.5606 12.5606 13.1269 13.1269 13.1269 13.1269 14.8509 14.8509 14.8509 14.8509 14.8979 14.8979 14.8979 14.8979 15.6809 15.6809 15.6809 15.6809 15.9725 15.9725 15.9725 15.9725 16.0703 16.0703 16.0703 16.0703 16.6521 16.6521 16.6521 16.6521 17.2778 17.2778 17.2778 17.2778 17.3029 17.3029 17.3029 17.3029 17.4775 17.4775 17.4775 17.4775 17.8573 17.8573 17.8573 17.8573 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 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5.5520 7.6438 7.6438 7.6438 7.6438 7.7894 7.7894 7.7894 7.7894 7.9312 7.9312 7.9312 7.9312 9.1008 9.1008 9.1008 9.1008 9.6189 9.6189 9.6189 9.6189 9.7809 9.7809 9.7809 9.7809 9.9385 9.9385 9.9385 9.9385 10.3321 10.3321 10.3321 10.3321 10.4701 10.4701 10.4701 10.4701 10.7537 10.7537 10.7537 10.7537 11.2140 11.2140 11.2140 11.2140 12.1674 12.1674 12.1674 12.1674 12.5281 12.5281 12.5281 12.5281 13.1739 13.1739 13.1739 13.1739 14.6288 14.6288 14.6288 14.6288 15.0492 15.0492 15.0492 15.0492 15.1241 15.1241 15.1241 15.1241 15.4229 15.4229 15.4229 15.4229 15.5303 15.5303 15.5303 15.5303 16.1405 16.1405 16.1405 16.1405 16.4600 16.4600 16.4600 16.4600 16.6170 16.6170 16.6170 16.6170 17.9901 17.9901 17.9901 17.9901 18.2240 18.2240 18.2240 18.2240 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.4808 ( 13168 PWs) bands (ev): -72.8089 -72.8089 -72.8089 -72.8089 -72.7906 -72.7906 -72.7906 -72.7906 -41.2612 -41.2612 -41.2612 -41.2612 -41.2150 -41.2150 -41.2150 -41.2150 -29.2451 -29.2451 -29.2451 -29.2451 -29.1301 -29.1301 -29.1301 -29.1301 -29.0837 -29.0837 -29.0837 -29.0837 -29.0054 -29.0054 -29.0054 -29.0054 -2.3497 -2.3497 -2.3497 -2.3497 -2.3475 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4.7874 5.1406 5.1406 5.1406 5.1406 7.7689 7.7689 7.7689 7.7689 7.9668 7.9668 7.9668 7.9668 8.1983 8.1983 8.1983 8.1983 9.1150 9.1150 9.1150 9.1150 9.5691 9.5691 9.5691 9.5691 9.7509 9.7509 9.7509 9.7509 10.0888 10.0888 10.0888 10.0888 10.1898 10.1898 10.1898 10.1898 10.4284 10.4284 10.4284 10.4284 10.9044 10.9044 10.9044 10.9044 11.9678 11.9678 11.9678 11.9678 12.4030 12.4030 12.4030 12.4030 12.7371 12.7371 12.7371 12.7371 13.2543 13.2543 13.2543 13.2543 14.3712 14.3712 14.3712 14.3712 14.5436 14.5436 14.5436 14.5436 15.0268 15.0268 15.0268 15.0268 15.1036 15.1036 15.1036 15.1036 15.1432 15.1432 15.1432 15.1432 15.3969 15.3969 15.3969 15.3969 15.5215 15.5215 15.5215 15.5215 16.3632 16.3632 16.3632 16.3632 18.5129 18.5129 18.5129 18.5129 19.1702 19.1702 19.1702 19.1702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3305 0.3305 0.3305 0.3305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.7275 ev ! total energy = -2851.67566842 Ry Harris-Foulkes estimate = -2851.67566842 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1401.62857376 Ry hartree contribution = 910.26094046 Ry xc contribution = -675.62867264 Ry ewald contribution = -1684.67928313 Ry smearing contrib. (-TS) = -0.00007934 Ry convergence has been achieved in 9 iterations Writing output data file Ga3Os.save init_run : 9.22s CPU 9.41s WALL ( 1 calls) electrons : 268.90s CPU 270.88s WALL ( 1 calls) Called by init_run: wfcinit : 8.20s CPU 8.32s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 238.36s CPU 240.01s WALL ( 10 calls) sum_band : 28.70s CPU 29.01s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.84s CPU 1.86s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.29s WALL ( 378 calls) cegterg : 232.27s CPU 233.85s WALL ( 180 calls) Called by sum_band: sum_band:bec : 4.25s CPU 4.29s WALL ( 180 calls) addusdens : 0.58s CPU 0.57s WALL ( 10 calls) Called by *egterg: h_psi : 122.08s CPU 123.59s WALL ( 660 calls) s_psi : 30.33s CPU 30.33s WALL ( 660 calls) g_psi : 0.16s CPU 0.18s WALL ( 462 calls) cdiaghg : 56.43s CPU 56.57s WALL ( 624 calls) cegterg:over : 11.84s CPU 11.90s WALL ( 462 calls) cegterg:upda : 7.48s CPU 7.50s WALL ( 462 calls) cegterg:last : 3.77s CPU 3.75s WALL ( 180 calls) cdiaghg:chol : 3.25s CPU 3.24s WALL ( 624 calls) cdiaghg:inve : 2.69s CPU 2.62s WALL ( 624 calls) cdiaghg:para : 4.89s CPU 5.02s WALL ( 1248 calls) Called by h_psi: h_psi:vloc : 87.64s CPU 89.03s WALL ( 660 calls) h_psi:vnl : 34.08s CPU 34.22s WALL ( 660 calls) add_vuspsi : 18.47s CPU 18.51s WALL ( 660 calls) General routines calbec : 21.67s CPU 21.75s WALL ( 840 calls) fft : 0.12s CPU 0.12s WALL ( 304 calls) ffts : 0.05s CPU 0.03s WALL ( 80 calls) fftw : 100.90s CPU 102.69s WALL ( 588488 calls) interpolate : 0.07s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 65.20s CPU 66.17s WALL ( 588872 calls) PWSCF : 4m51.71s CPU 4m59.89s WALL This run was terminated on: 21:41:51 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=