Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:43:15 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 48 36 10 2248 1434 212 Max 49 37 11 2253 1455 216 Sum 3505 2593 733 162037 104069 15435 bravais-lattice index = 14 lattice parameter (alat) = 12.3040 a.u. unit-cell volume = 1942.5029 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 216.00 number of Kohn-Sham states= 260 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 290.0000 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)= 12.304006 celldm(2)= 1.000000 celldm(3)= 1.042851 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 1.042851 ) 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 0.958910 ) PseudoPot. # 1 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 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 Re 15.00 186.20700 Re( 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 ) ( 0.5214253 ) 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 ) ( 0.5214253 ) 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 ) ( 0.5214253 ) 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 ) ( 0.5214253 ) 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 ) ( 0.5214253 ) 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 ) ( 0.5214253 ) 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 ) ( 0.5214253 ) 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 ) ( 0.5214253 ) 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 0.2397275), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4794551), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2397275), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.4794551), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2397275), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.4794551), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2397275), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.4794551), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2397275), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.4794551), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2397275), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.4794551), 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: 162037 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 104069 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.48 Mb ( 374, 260) NL pseudopotentials 1.55 Mb ( 187, 544) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2253) G-vector shells 0.01 Mb ( 1093) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.94 Mb ( 374, 1040) Each subspace H/S matrix 0.46 Mb ( 173, 173) Each matrix 4.32 Mb ( 544, 2, 260) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 215.96621, renormalised to 216.00000 Starting wfc are 296 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 77.8 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.54E-04, avg # of iterations = 1.3 total cpu time spent up to now is 55.2 secs total energy = -2764.94249832 Ry Harris-Foulkes estimate = -2766.33949350 Ry estimated scf accuracy < 1.84043335 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-04, avg # of iterations = 4.3 total cpu time spent up to now is 90.3 secs total energy = -2764.36555615 Ry Harris-Foulkes estimate = -2767.83181520 Ry estimated scf accuracy < 10.50115009 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-04, avg # of iterations = 3.2 total cpu time spent up to now is 119.5 secs total energy = -2765.92268383 Ry Harris-Foulkes estimate = -2765.94538106 Ry estimated scf accuracy < 0.05257044 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 3.1 total cpu time spent up to now is 149.8 secs total energy = -2765.93251947 Ry Harris-Foulkes estimate = -2765.93817301 Ry estimated scf accuracy < 0.01047708 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-06, avg # of iterations = 2.5 total cpu time spent up to now is 178.0 secs total energy = -2765.93494893 Ry Harris-Foulkes estimate = -2765.93522688 Ry estimated scf accuracy < 0.00052815 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 2.0 total cpu time spent up to now is 202.3 secs total energy = -2765.93508202 Ry Harris-Foulkes estimate = -2765.93511573 Ry estimated scf accuracy < 0.00006440 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 227.6 secs total energy = -2765.93509756 Ry Harris-Foulkes estimate = -2765.93509823 Ry estimated scf accuracy < 0.00000165 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-10, avg # of iterations = 3.0 total cpu time spent up to now is 259.2 secs total energy = -2765.93509808 Ry Harris-Foulkes estimate = -2765.93509809 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-11, avg # of iterations = 2.0 total cpu time spent up to now is 283.1 secs total energy = -2765.93509811 Ry Harris-Foulkes estimate = -2765.93509811 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-12, avg # of iterations = 2.0 total cpu time spent up to now is 306.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13031 PWs) bands (ev): -66.9581 -66.9581 -66.9579 -66.9579 -66.9443 -66.9443 -66.9443 -66.9443 -36.9446 -36.9446 -36.9440 -36.9440 -36.9055 -36.9055 -36.9046 -36.9046 -26.1907 -26.1907 -26.1868 -26.1868 -26.0761 -26.0761 -26.0757 -26.0757 -26.0147 -26.0147 -26.0145 -26.0145 -25.9617 -25.9617 -25.9593 -25.9593 -2.6475 -2.6475 -2.6437 -2.6437 -2.6396 -2.6396 -2.6273 -2.6273 -2.6234 -2.6234 -2.6099 -2.6099 -2.5924 -2.5924 -2.5899 -2.5899 -2.5657 -2.5657 -2.5568 -2.5568 -2.5471 -2.5471 -2.5409 -2.5409 -2.5334 -2.5334 -2.5328 -2.5328 -2.5322 -2.5322 -2.5252 -2.5252 -2.5142 -2.5142 -2.5094 -2.5094 -2.5061 -2.5061 -2.4923 -2.4923 -2.4825 -2.4825 -2.4771 -2.4771 -2.4606 -2.4606 -2.4604 -2.4604 -2.2011 -2.2011 -2.1966 -2.1966 -2.1935 -2.1935 -2.1692 -2.1692 -2.1656 -2.1656 -2.1625 -2.1625 -2.1560 -2.1560 -2.1427 -2.1427 -2.1361 -2.1361 -2.1158 -2.1158 -2.1150 -2.1150 -2.1127 -2.1127 -2.1096 -2.1096 -2.0946 -2.0946 -2.0907 -2.0907 -2.0820 -2.0820 -2.0774 -2.0774 -2.0699 -2.0699 -2.0548 -2.0548 -2.0526 -2.0526 -2.0500 -2.0500 -2.0492 -2.0492 -2.0422 -2.0422 -2.0305 -2.0305 -2.0295 -2.0295 -2.0204 -2.0204 -2.0148 -2.0148 -2.0053 -2.0053 -2.0012 -2.0012 -1.9860 -1.9860 -1.9794 -1.9794 -1.9750 -1.9750 -1.9646 -1.9646 -1.9553 -1.9553 -1.9399 -1.9399 -1.9359 -1.9359 1.5966 1.5966 4.4072 4.4072 4.9971 4.9971 5.0604 5.0604 5.2973 5.2973 5.3374 5.3374 5.9462 5.9462 6.0058 6.0058 7.2592 7.2592 7.3479 7.3479 7.4070 7.4070 7.5073 7.5073 7.8554 7.8554 8.2618 8.2618 8.3694 8.3694 8.3953 8.3953 8.4196 8.4196 8.7813 8.7813 8.9820 8.9820 9.9129 9.9129 9.9387 9.9387 10.5236 10.5236 10.5798 10.5798 10.6281 10.6281 10.6865 10.6865 10.8543 10.8543 10.9332 10.9332 11.1928 11.1928 11.3200 11.3200 11.8342 11.8342 12.0039 12.0039 12.0645 12.0645 12.2660 12.2660 12.5451 12.5451 13.7142 13.7142 13.8470 13.8470 13.8590 13.8590 13.9547 13.9547 13.9604 13.9604 14.4086 14.4086 14.5576 14.5576 15.1113 15.1113 15.3978 15.3978 15.6224 15.6224 15.7452 15.7452 15.7903 15.7903 16.0725 16.0725 16.3331 16.3331 16.8271 16.8271 17.9778 17.9778 18.0459 18.0459 18.2476 18.2476 18.2788 18.2788 18.3787 18.3787 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 0.9977 0.9977 0.8358 0.8358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2397 ( 13062 PWs) bands (ev): -66.9581 -66.9581 -66.9580 -66.9580 -66.9443 -66.9443 -66.9443 -66.9443 -36.9445 -36.9445 -36.9441 -36.9441 -36.9054 -36.9054 -36.9048 -36.9048 -26.1901 -26.1901 -26.1874 -26.1874 -26.0761 -26.0761 -26.0758 -26.0758 -26.0146 -26.0146 -26.0145 -26.0145 -25.9614 -25.9614 -25.9597 -25.9597 -2.6445 -2.6445 -2.6422 -2.6422 -2.6369 -2.6369 -2.6257 -2.6257 -2.6250 -2.6250 -2.6122 -2.6122 -2.5904 -2.5904 -2.5895 -2.5895 -2.5603 -2.5603 -2.5546 -2.5546 -2.5441 -2.5441 -2.5402 -2.5402 -2.5346 -2.5346 -2.5324 -2.5324 -2.5267 -2.5267 -2.5221 -2.5221 -2.5178 -2.5178 -2.5094 -2.5094 -2.4994 -2.4994 -2.4977 -2.4977 -2.4793 -2.4793 -2.4782 -2.4782 -2.4702 -2.4702 -2.4628 -2.4628 -2.1980 -2.1980 -2.1978 -2.1978 -2.1898 -2.1898 -2.1696 -2.1696 -2.1669 -2.1669 -2.1605 -2.1605 -2.1562 -2.1562 -2.1476 -2.1476 -2.1407 -2.1407 -2.1236 -2.1236 -2.1212 -2.1212 -2.1193 -2.1193 -2.1024 -2.1024 -2.0868 -2.0868 -2.0863 -2.0863 -2.0815 -2.0815 -2.0752 -2.0752 -2.0692 -2.0692 -2.0584 -2.0584 -2.0576 -2.0576 -2.0484 -2.0484 -2.0412 -2.0412 -2.0304 -2.0304 -2.0271 -2.0271 -2.0258 -2.0258 -2.0184 -2.0184 -2.0141 -2.0141 -2.0072 -2.0072 -2.0042 -2.0042 -1.9909 -1.9909 -1.9812 -1.9812 -1.9739 -1.9739 -1.9680 -1.9680 -1.9637 -1.9637 -1.9459 -1.9459 -1.9451 -1.9451 1.8063 1.8063 3.4231 3.4231 5.2243 5.2243 5.4037 5.4037 5.5179 5.5179 5.5456 5.5456 5.8730 5.8730 6.5282 6.5282 6.6780 6.6780 6.7693 6.7693 6.8528 6.8528 7.3454 7.3454 8.1543 8.1543 8.4441 8.4441 8.4908 8.4908 8.9351 8.9351 9.0489 9.0489 9.1856 9.1856 9.2969 9.2969 9.7162 9.7162 9.9819 9.9819 10.4497 10.4497 10.5252 10.5252 10.5528 10.5528 10.7005 10.7005 10.7127 10.7127 10.9273 10.9273 11.0298 11.0298 11.2026 11.2026 11.3459 11.3459 11.9153 11.9153 11.9539 11.9539 12.2430 12.2430 12.4470 12.4470 13.0984 13.0984 13.4471 13.4471 14.2658 14.2658 14.2858 14.2858 14.5074 14.5074 14.5831 14.5831 14.7245 14.7245 15.0323 15.0323 15.4398 15.4398 15.5343 15.5343 15.5986 15.5986 16.4481 16.4481 16.6155 16.6155 16.7516 16.7516 16.8234 16.8234 17.1423 17.1423 17.1439 17.1439 17.5922 17.5922 17.8435 17.8435 18.1767 18.1767 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4795 ( 13014 PWs) bands (ev): -66.9580 -66.9580 -66.9580 -66.9580 -66.9443 -66.9443 -66.9443 -66.9443 -36.9443 -36.9443 -36.9443 -36.9443 -36.9050 -36.9050 -36.9050 -36.9050 -26.1887 -26.1887 -26.1887 -26.1887 -26.0759 -26.0759 -26.0759 -26.0759 -26.0146 -26.0146 -26.0146 -26.0146 -25.9605 -25.9605 -25.9605 -25.9605 -2.6408 -2.6408 -2.6408 -2.6408 -2.6311 -2.6311 -2.6311 -2.6311 -2.6189 -2.6189 -2.6189 -2.6189 -2.5886 -2.5886 -2.5886 -2.5886 -2.5519 -2.5519 -2.5519 -2.5519 -2.5419 -2.5419 -2.5419 -2.5419 -2.5331 -2.5331 -2.5331 -2.5331 -2.5242 -2.5242 -2.5242 -2.5242 -2.5100 -2.5100 -2.5100 -2.5100 -2.4926 -2.4926 -2.4926 -2.4926 -2.4874 -2.4874 -2.4874 -2.4874 -2.4699 -2.4699 -2.4699 -2.4699 -2.1979 -2.1979 -2.1979 -2.1979 -2.1764 -2.1764 -2.1764 -2.1764 -2.1660 -2.1660 -2.1660 -2.1660 -2.1517 -2.1517 -2.1517 -2.1517 -2.1378 -2.1378 -2.1378 -2.1378 -2.1246 -2.1246 -2.1246 -2.1246 -2.0904 -2.0904 -2.0904 -2.0904 -2.0805 -2.0805 -2.0805 -2.0805 -2.0676 -2.0676 -2.0676 -2.0676 -2.0631 -2.0631 -2.0631 -2.0631 -2.0416 -2.0416 -2.0416 -2.0416 -2.0247 -2.0247 -2.0247 -2.0247 -2.0194 -2.0194 -2.0194 -2.0194 -2.0033 -2.0033 -2.0033 -2.0033 -2.0020 -2.0020 -2.0020 -2.0020 -1.9849 -1.9849 -1.9849 -1.9849 -1.9633 -1.9633 -1.9633 -1.9633 -1.9585 -1.9585 -1.9585 -1.9585 2.4288 2.4288 2.4288 2.4288 5.6629 5.6629 5.6629 5.6629 5.7595 5.7595 5.7595 5.7595 5.8870 5.8870 5.8870 5.8870 6.1714 6.1714 6.1714 6.1714 7.3008 7.3008 7.3008 7.3008 8.4913 8.4913 8.4913 8.4913 8.8751 8.8751 8.8751 8.8751 9.5924 9.5924 9.5924 9.5924 9.8847 9.8847 9.8847 9.8847 10.0666 10.0666 10.0666 10.0666 10.3116 10.3116 10.3116 10.3116 10.5693 10.5693 10.5693 10.5693 10.7731 10.7731 10.7731 10.7731 11.0718 11.0718 11.0718 11.0718 11.8722 11.8722 11.8722 11.8722 12.3018 12.3018 12.3018 12.3018 12.8971 12.8971 12.8971 12.8971 14.8978 14.8978 14.8978 14.8978 15.0322 15.0322 15.0322 15.0322 15.1198 15.1198 15.1198 15.1198 15.2916 15.2916 15.2916 15.2916 15.3559 15.3559 15.3559 15.3559 16.0220 16.0220 16.0220 16.0220 17.6580 17.6580 17.6580 17.6580 18.1792 18.1792 18.1792 18.1792 18.2632 18.2632 18.2632 18.2632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.0000 ( 12995 PWs) bands (ev): -66.9580 -66.9580 -66.9579 -66.9579 -66.9442 -66.9442 -66.9442 -66.9442 -36.9443 -36.9443 -36.9439 -36.9439 -36.9055 -36.9055 -36.9049 -36.9049 -26.1894 -26.1894 -26.1866 -26.1866 -26.0772 -26.0772 -26.0769 -26.0769 -26.0140 -26.0140 -26.0138 -26.0138 -25.9616 -25.9616 -25.9599 -25.9599 -2.6448 -2.6448 -2.6389 -2.6389 -2.6363 -2.6363 -2.6255 -2.6255 -2.6245 -2.6245 -2.6080 -2.6080 -2.5952 -2.5952 -2.5923 -2.5923 -2.5626 -2.5626 -2.5564 -2.5564 -2.5439 -2.5439 -2.5392 -2.5392 -2.5372 -2.5372 -2.5339 -2.5339 -2.5272 -2.5272 -2.5250 -2.5250 -2.5166 -2.5166 -2.5129 -2.5129 -2.5059 -2.5059 -2.4917 -2.4917 -2.4865 -2.4865 -2.4777 -2.4777 -2.4703 -2.4703 -2.4608 -2.4608 -2.1934 -2.1934 -2.1905 -2.1905 -2.1893 -2.1893 -2.1723 -2.1723 -2.1662 -2.1662 -2.1640 -2.1640 -2.1579 -2.1579 -2.1492 -2.1492 -2.1442 -2.1442 -2.1288 -2.1288 -2.1256 -2.1256 -2.1197 -2.1197 -2.1002 -2.1002 -2.0872 -2.0872 -2.0847 -2.0847 -2.0807 -2.0807 -2.0775 -2.0775 -2.0656 -2.0656 -2.0638 -2.0638 -2.0606 -2.0606 -2.0468 -2.0468 -2.0380 -2.0380 -2.0329 -2.0329 -2.0266 -2.0266 -2.0232 -2.0232 -2.0191 -2.0191 -2.0136 -2.0136 -2.0031 -2.0031 -2.0001 -2.0001 -1.9885 -1.9885 -1.9769 -1.9769 -1.9760 -1.9760 -1.9632 -1.9632 -1.9551 -1.9551 -1.9456 -1.9456 -1.9412 -1.9412 1.8347 1.8347 3.6441 3.6441 4.8731 4.8731 5.1543 5.1543 5.5226 5.5226 5.8218 5.8218 5.8735 5.8735 6.5585 6.5585 6.6129 6.6129 6.8854 6.8854 7.0281 7.0281 7.1323 7.1323 7.7714 7.7714 8.4772 8.4772 8.6358 8.6358 8.7973 8.7973 8.8899 8.8899 9.0981 9.0981 9.3318 9.3318 9.7630 9.7630 10.1982 10.1982 10.3973 10.3973 10.4484 10.4484 10.4883 10.4883 10.5492 10.5492 10.7681 10.7681 10.9247 10.9247 11.0845 11.0845 11.2698 11.2698 11.6300 11.6300 12.0148 12.0148 12.0942 12.0942 12.2359 12.2359 12.3732 12.3732 13.9490 13.9490 13.9672 13.9672 14.0885 14.0885 14.2595 14.2595 14.3317 14.3317 14.4644 14.4644 14.7732 14.7732 15.0462 15.0462 15.1638 15.1638 15.4579 15.4579 15.7602 15.7602 16.1313 16.1313 16.2531 16.2531 16.8034 16.8034 17.1456 17.1456 17.2568 17.2568 17.5882 17.5882 17.9593 17.9593 18.1360 18.1360 18.3900 18.3900 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 0.9950 0.9950 0.3651 0.3651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2397 ( 13025 PWs) bands (ev): -66.9580 -66.9580 -66.9579 -66.9579 -66.9443 -66.9443 -66.9442 -66.9442 -36.9443 -36.9443 -36.9440 -36.9440 -36.9054 -36.9054 -36.9050 -36.9050 -26.1890 -26.1890 -26.1870 -26.1870 -26.0777 -26.0777 -26.0764 -26.0764 -26.0142 -26.0142 -26.0138 -26.0138 -25.9617 -25.9617 -25.9598 -25.9598 -2.6424 -2.6424 -2.6384 -2.6384 -2.6347 -2.6347 -2.6267 -2.6267 -2.6222 -2.6222 -2.6098 -2.6098 -2.5947 -2.5947 -2.5926 -2.5926 -2.5579 -2.5579 -2.5536 -2.5536 -2.5429 -2.5429 -2.5396 -2.5396 -2.5362 -2.5362 -2.5327 -2.5327 -2.5276 -2.5276 -2.5204 -2.5204 -2.5190 -2.5190 -2.5104 -2.5104 -2.5022 -2.5022 -2.4975 -2.4975 -2.4831 -2.4831 -2.4783 -2.4783 -2.4698 -2.4698 -2.4656 -2.4656 -2.1974 -2.1974 -2.1886 -2.1886 -2.1857 -2.1857 -2.1727 -2.1727 -2.1678 -2.1678 -2.1608 -2.1608 -2.1595 -2.1595 -2.1528 -2.1528 -2.1476 -2.1476 -2.1318 -2.1318 -2.1279 -2.1279 -2.1182 -2.1182 -2.0990 -2.0990 -2.0909 -2.0909 -2.0838 -2.0838 -2.0775 -2.0775 -2.0694 -2.0694 -2.0663 -2.0663 -2.0627 -2.0627 -2.0600 -2.0600 -2.0445 -2.0445 -2.0363 -2.0363 -2.0290 -2.0290 -2.0250 -2.0250 -2.0231 -2.0231 -2.0204 -2.0204 -2.0114 -2.0114 -2.0062 -2.0062 -2.0014 -2.0014 -1.9889 -1.9889 -1.9811 -1.9811 -1.9758 -1.9758 -1.9673 -1.9673 -1.9610 -1.9610 -1.9509 -1.9509 -1.9475 -1.9475 2.0399 2.0399 3.4662 3.4662 4.2023 4.2023 5.3592 5.3592 5.5651 5.5651 5.6802 5.6802 6.1860 6.1860 6.3343 6.3343 6.8075 6.8075 6.8514 6.8514 7.0350 7.0350 7.4069 7.4069 7.9587 7.9587 8.2357 8.2357 8.3518 8.3518 9.0518 9.0518 9.2983 9.2983 9.4183 9.4183 9.6574 9.6574 9.7091 9.7091 10.2003 10.2003 10.3337 10.3337 10.3440 10.3440 10.4662 10.4662 10.5317 10.5317 10.6938 10.6938 10.9565 10.9565 11.0025 11.0025 11.1364 11.1364 11.4843 11.4843 11.9100 11.9100 11.9573 11.9573 12.2217 12.2217 12.3570 12.3570 13.5121 13.5121 13.6587 13.6587 14.2890 14.2890 14.3247 14.3247 14.4669 14.4669 14.8129 14.8129 14.9260 14.9260 15.2540 15.2540 15.4768 15.4768 15.8313 15.8313 15.9221 15.9221 16.0964 16.0964 16.2131 16.2131 16.4601 16.4601 16.5481 16.5481 17.0115 17.0115 17.4623 17.4623 17.7402 17.7402 17.9080 17.9080 18.1521 18.1521 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.4795 ( 13032 PWs) bands (ev): -66.9580 -66.9580 -66.9580 -66.9580 -66.9443 -66.9443 -66.9443 -66.9443 -36.9443 -36.9443 -36.9440 -36.9440 -36.9052 -36.9052 -36.9052 -36.9052 -26.1883 -26.1883 -26.1877 -26.1877 -26.0779 -26.0779 -26.0762 -26.0762 -26.0142 -26.0142 -26.0137 -26.0137 -25.9617 -25.9617 -25.9598 -25.9598 -2.6396 -2.6396 -2.6377 -2.6377 -2.6324 -2.6324 -2.6299 -2.6299 -2.6172 -2.6172 -2.6136 -2.6136 -2.5946 -2.5946 -2.5922 -2.5922 -2.5504 -2.5504 -2.5502 -2.5502 -2.5446 -2.5446 -2.5394 -2.5394 -2.5352 -2.5352 -2.5330 -2.5330 -2.5261 -2.5261 -2.5255 -2.5255 -2.5134 -2.5134 -2.5061 -2.5061 -2.4998 -2.4998 -2.4930 -2.4930 -2.4859 -2.4859 -2.4844 -2.4844 -2.4739 -2.4739 -2.4643 -2.4643 -2.2005 -2.2005 -2.1881 -2.1881 -2.1808 -2.1808 -2.1715 -2.1715 -2.1693 -2.1693 -2.1657 -2.1657 -2.1562 -2.1562 -2.1560 -2.1560 -2.1481 -2.1481 -2.1381 -2.1381 -2.1255 -2.1255 -2.1197 -2.1197 -2.0974 -2.0974 -2.0933 -2.0933 -2.0816 -2.0816 -2.0763 -2.0763 -2.0682 -2.0682 -2.0637 -2.0637 -2.0592 -2.0592 -2.0573 -2.0573 -2.0402 -2.0402 -2.0373 -2.0373 -2.0276 -2.0276 -2.0269 -2.0269 -2.0211 -2.0211 -2.0161 -2.0161 -2.0133 -2.0133 -2.0086 -2.0086 -1.9952 -1.9952 -1.9945 -1.9945 -1.9818 -1.9818 -1.9815 -1.9815 -1.9695 -1.9695 -1.9613 -1.9613 -1.9608 -1.9608 -1.9556 -1.9556 2.6374 2.6374 2.6397 2.6397 4.5878 4.5878 4.5941 4.5941 5.8080 5.8080 5.8448 5.8448 6.1136 6.1136 6.1317 6.1317 6.8975 6.8975 6.9426 6.9426 7.1323 7.1323 7.1573 7.1573 8.3585 8.3585 8.4509 8.4509 8.8518 8.8518 8.8578 8.8578 9.4822 9.4822 9.5225 9.5225 9.8547 9.8547 9.8730 9.8730 10.0617 10.0617 10.1148 10.1148 10.3282 10.3282 10.3488 10.3488 10.5080 10.5080 10.6123 10.6123 10.8985 10.8985 10.9910 10.9910 11.2447 11.2447 11.2636 11.2636 11.7924 11.7924 11.8311 11.8311 12.2386 12.2386 12.3336 12.3336 13.2287 13.2287 13.2924 13.2924 14.5011 14.5011 14.5899 14.5899 14.7242 14.7242 14.7633 14.7633 15.2198 15.2198 15.3323 15.3323 15.7122 15.7122 15.7857 15.7857 15.9856 15.9856 16.0845 16.0845 16.1966 16.1966 16.2098 16.2098 16.9188 16.9188 16.9508 16.9508 17.1271 17.1271 17.1709 17.1709 18.0736 18.0737 18.1643 18.1643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13004 PWs) bands (ev): -66.9580 -66.9580 -66.9580 -66.9580 -66.9443 -66.9443 -66.9443 -66.9443 -36.9439 -36.9439 -36.9439 -36.9439 -36.9054 -36.9054 -36.9054 -36.9054 -26.1872 -26.1872 -26.1872 -26.1872 -26.0782 -26.0782 -26.0782 -26.0782 -26.0133 -26.0133 -26.0133 -26.0133 -25.9609 -25.9609 -25.9609 -25.9609 -2.6394 -2.6394 -2.6394 -2.6394 -2.6303 -2.6303 -2.6303 -2.6303 -2.6101 -2.6101 -2.6101 -2.6101 -2.6009 -2.6009 -2.6009 -2.6009 -2.5559 -2.5559 -2.5559 -2.5559 -2.5424 -2.5424 -2.5424 -2.5424 -2.5310 -2.5310 -2.5310 -2.5310 -2.5257 -2.5257 -2.5257 -2.5257 -2.5199 -2.5199 -2.5199 -2.5199 -2.4985 -2.4985 -2.4985 -2.4985 -2.4837 -2.4837 -2.4837 -2.4837 -2.4711 -2.4711 -2.4711 -2.4711 -2.1819 -2.1819 -2.1819 -2.1819 -2.1777 -2.1777 -2.1777 -2.1777 -2.1726 -2.1726 -2.1726 -2.1726 -2.1578 -2.1578 -2.1578 -2.1578 -2.1424 -2.1424 -2.1424 -2.1424 -2.1306 -2.1306 -2.1306 -2.1306 -2.0925 -2.0925 -2.0925 -2.0925 -2.0780 -2.0780 -2.0780 -2.0780 -2.0696 -2.0696 -2.0696 -2.0696 -2.0633 -2.0633 -2.0633 -2.0633 -2.0413 -2.0413 -2.0413 -2.0413 -2.0254 -2.0254 -2.0254 -2.0254 -2.0182 -2.0182 -2.0182 -2.0182 -2.0038 -2.0038 -2.0038 -2.0038 -1.9945 -1.9945 -1.9945 -1.9945 -1.9744 -1.9744 -1.9744 -1.9744 -1.9598 -1.9598 -1.9598 -1.9598 -1.9496 -1.9496 -1.9496 -1.9496 2.5396 2.5396 2.5396 2.5396 5.4610 5.4610 5.4610 5.4610 5.6184 5.6184 5.6184 5.6184 6.1092 6.1092 6.1092 6.1092 6.3640 6.3640 6.3640 6.3640 6.8147 6.8147 6.8147 6.8147 8.2180 8.2180 8.2180 8.2180 9.3425 9.3425 9.3425 9.3425 9.4338 9.4338 9.4338 9.4338 9.7610 9.7610 9.7610 9.7610 9.8764 9.8764 9.8764 9.8764 10.3452 10.3452 10.3452 10.3452 10.5023 10.5023 10.5023 10.5023 10.9944 10.9944 10.9944 10.9944 11.2523 11.2523 11.2523 11.2523 11.9857 11.9857 11.9857 11.9857 12.2455 12.2455 12.2455 12.2455 14.0587 14.0587 14.0587 14.0587 14.4885 14.4885 14.4885 14.4885 14.7447 14.7447 14.7447 14.7447 15.1099 15.1099 15.1099 15.1099 15.5366 15.5366 15.5366 15.5366 16.0385 16.0385 16.0385 16.0385 16.1110 16.1110 16.1110 16.1110 16.9862 16.9862 16.9862 16.9862 17.9005 17.9005 17.9005 17.9005 18.0111 18.0111 18.0111 18.0111 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 0.9994 0.9994 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2397 ( 13004 PWs) bands (ev): -66.9580 -66.9580 -66.9580 -66.9580 -66.9442 -66.9442 -66.9442 -66.9442 -36.9440 -36.9440 -36.9438 -36.9438 -36.9054 -36.9054 -36.9054 -36.9054 -26.1875 -26.1875 -26.1869 -26.1869 -26.0790 -26.0790 -26.0773 -26.0773 -26.0136 -26.0136 -26.0131 -26.0131 -25.9619 -25.9619 -25.9600 -25.9600 -2.6376 -2.6376 -2.6373 -2.6373 -2.6315 -2.6315 -2.6309 -2.6309 -2.6099 -2.6099 -2.6067 -2.6067 -2.6039 -2.6039 -2.6000 -2.6000 -2.5533 -2.5533 -2.5511 -2.5511 -2.5430 -2.5430 -2.5411 -2.5411 -2.5366 -2.5366 -2.5306 -2.5306 -2.5284 -2.5284 -2.5256 -2.5256 -2.5151 -2.5151 -2.5150 -2.5150 -2.5013 -2.5013 -2.4943 -2.4943 -2.4899 -2.4899 -2.4773 -2.4773 -2.4712 -2.4712 -2.4688 -2.4688 -2.1913 -2.1913 -2.1822 -2.1822 -2.1803 -2.1803 -2.1763 -2.1763 -2.1691 -2.1691 -2.1659 -2.1659 -2.1600 -2.1600 -2.1599 -2.1599 -2.1528 -2.1528 -2.1357 -2.1357 -2.1320 -2.1320 -2.1232 -2.1232 -2.0929 -2.0929 -2.0916 -2.0916 -2.0893 -2.0893 -2.0768 -2.0768 -2.0647 -2.0647 -2.0645 -2.0645 -2.0605 -2.0605 -2.0579 -2.0579 -2.0392 -2.0392 -2.0387 -2.0387 -2.0277 -2.0277 -2.0258 -2.0258 -2.0221 -2.0221 -2.0182 -2.0182 -2.0093 -2.0093 -2.0067 -2.0067 -1.9915 -1.9915 -1.9907 -1.9907 -1.9772 -1.9772 -1.9771 -1.9771 -1.9690 -1.9690 -1.9592 -1.9592 -1.9577 -1.9577 -1.9495 -1.9495 2.7139 2.7139 2.7168 2.7168 4.4672 4.4672 4.4844 4.4844 5.8790 5.8790 5.9709 5.9709 6.2852 6.2852 6.2962 6.2962 6.5245 6.5245 6.5951 6.5951 7.1647 7.1647 7.2271 7.2271 8.1039 8.1039 8.1256 8.1256 9.0506 9.0506 9.1093 9.1093 9.4918 9.4918 9.5236 9.5236 9.6805 9.6805 9.8104 9.8104 9.9697 9.9697 10.0003 10.0003 10.3867 10.3867 10.4460 10.4460 10.6016 10.6016 10.7487 10.7487 10.9075 10.9075 11.0647 11.0647 11.3069 11.3069 11.3407 11.3407 11.7532 11.7532 11.7549 11.7549 12.2738 12.2738 12.3997 12.3997 13.8604 13.8604 13.9454 13.9454 14.3688 14.3688 14.4854 14.4854 14.8441 14.8441 14.8932 14.8932 15.0285 15.0285 15.0713 15.0713 15.6810 15.6810 15.6856 15.6856 15.9039 15.9039 15.9982 15.9982 16.3392 16.3392 16.3856 16.3856 17.0534 17.0534 17.1626 17.1626 17.3447 17.3447 17.3506 17.3506 17.7495 17.7495 17.8297 17.8297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.4795 ( 12976 PWs) bands (ev): -66.9579 -66.9579 -66.9579 -66.9579 -66.9442 -66.9442 -66.9442 -66.9442 -36.9441 -36.9441 -36.9437 -36.9437 -36.9054 -36.9054 -36.9053 -36.9053 -26.1876 -26.1876 -26.1868 -26.1868 -26.0793 -26.0793 -26.0769 -26.0769 -26.0137 -26.0137 -26.0129 -26.0129 -25.9623 -25.9623 -25.9596 -25.9596 -2.6350 -2.6350 -2.6339 -2.6339 -2.6331 -2.6331 -2.6331 -2.6331 -2.6086 -2.6086 -2.6062 -2.6062 -2.6027 -2.6027 -2.6017 -2.6017 -2.5492 -2.5492 -2.5452 -2.5452 -2.5449 -2.5449 -2.5400 -2.5400 -2.5364 -2.5364 -2.5333 -2.5333 -2.5328 -2.5328 -2.5264 -2.5264 -2.5114 -2.5114 -2.5077 -2.5077 -2.5028 -2.5028 -2.4980 -2.4980 -2.4808 -2.4808 -2.4802 -2.4802 -2.4767 -2.4767 -2.4620 -2.4620 -2.1964 -2.1964 -2.1841 -2.1841 -2.1833 -2.1833 -2.1738 -2.1738 -2.1667 -2.1667 -2.1635 -2.1635 -2.1632 -2.1632 -2.1604 -2.1604 -2.1535 -2.1535 -2.1389 -2.1389 -2.1285 -2.1285 -2.1185 -2.1185 -2.0938 -2.0938 -2.0927 -2.0927 -2.0920 -2.0920 -2.0795 -2.0795 -2.0629 -2.0629 -2.0590 -2.0590 -2.0576 -2.0576 -2.0531 -2.0531 -2.0323 -2.0323 -2.0318 -2.0318 -2.0302 -2.0302 -2.0282 -2.0282 -2.0207 -2.0207 -2.0204 -2.0204 -2.0163 -2.0163 -2.0129 -2.0129 -1.9945 -1.9945 -1.9879 -1.9879 -1.9823 -1.9823 -1.9736 -1.9736 -1.9710 -1.9710 -1.9690 -1.9690 -1.9584 -1.9584 -1.9539 -1.9539 3.0177 3.0177 3.0238 3.0238 3.8192 3.8192 3.8269 3.8269 5.9317 5.9317 6.0109 6.0109 6.4437 6.4437 6.4858 6.4858 6.6697 6.6697 6.7096 6.7096 6.9989 6.9989 7.0807 7.0807 8.7395 8.7395 8.7494 8.7494 8.8670 8.8670 8.9327 8.9327 9.3670 9.3670 9.5388 9.5388 9.7690 9.7690 9.7777 9.7777 9.7952 9.7952 9.8481 9.8481 10.3288 10.3288 10.4293 10.4293 10.8044 10.8044 10.8206 10.8206 10.9624 10.9624 11.1956 11.1956 11.3161 11.3161 11.4251 11.4251 11.5009 11.5009 11.5162 11.5162 12.4076 12.4076 12.4771 12.4771 13.7307 13.7307 13.8705 13.8705 14.3478 14.3478 14.3751 14.3751 14.7663 14.7663 14.8370 14.8370 15.3437 15.3437 15.3752 15.3752 15.5745 15.5745 15.5765 15.5765 16.2655 16.2655 16.3615 16.3615 16.4638 16.4638 16.4708 16.4708 16.7330 16.7330 16.7805 16.7805 17.0531 17.0531 17.0560 17.0560 17.3364 17.3364 17.4333 17.4333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13006 PWs) bands (ev): -66.9580 -66.9580 -66.9579 -66.9579 -66.9443 -66.9443 -66.9442 -66.9442 -36.9441 -36.9441 -36.9438 -36.9438 -36.9056 -36.9056 -36.9052 -36.9052 -26.1883 -26.1883 -26.1863 -26.1863 -26.0783 -26.0783 -26.0781 -26.0781 -26.0134 -26.0134 -26.0132 -26.0132 -25.9615 -25.9615 -25.9603 -25.9603 -2.6444 -2.6444 -2.6412 -2.6412 -2.6335 -2.6335 -2.6259 -2.6259 -2.6233 -2.6233 -2.6049 -2.6049 -2.6025 -2.6025 -2.5891 -2.5891 -2.5599 -2.5599 -2.5547 -2.5547 -2.5434 -2.5434 -2.5413 -2.5413 -2.5359 -2.5359 -2.5320 -2.5320 -2.5274 -2.5274 -2.5213 -2.5213 -2.5197 -2.5197 -2.5151 -2.5151 -2.5065 -2.5065 -2.4912 -2.4912 -2.4872 -2.4872 -2.4783 -2.4783 -2.4747 -2.4747 -2.4636 -2.4636 -2.1911 -2.1911 -2.1887 -2.1887 -2.1873 -2.1873 -2.1769 -2.1769 -2.1684 -2.1684 -2.1664 -2.1664 -2.1586 -2.1586 -2.1508 -2.1508 -2.1437 -2.1437 -2.1331 -2.1331 -2.1269 -2.1269 -2.1190 -2.1190 -2.0984 -2.0984 -2.0903 -2.0903 -2.0844 -2.0844 -2.0810 -2.0810 -2.0765 -2.0765 -2.0676 -2.0676 -2.0637 -2.0637 -2.0595 -2.0595 -2.0448 -2.0448 -2.0378 -2.0378 -2.0303 -2.0303 -2.0239 -2.0239 -2.0221 -2.0221 -2.0186 -2.0186 -2.0103 -2.0103 -2.0047 -2.0047 -1.9937 -1.9937 -1.9867 -1.9867 -1.9788 -1.9788 -1.9727 -1.9727 -1.9640 -1.9640 -1.9551 -1.9551 -1.9489 -1.9489 -1.9433 -1.9433 2.0731 2.0731 3.8238 3.8238 3.9464 3.9464 5.2735 5.2735 5.5423 5.5423 5.6674 5.6674 5.8702 5.8702 6.5851 6.5851 6.6530 6.6530 6.8777 6.8777 6.9703 6.9703 7.0998 7.0998 8.1433 8.1433 8.4656 8.4656 8.7846 8.7846 9.1118 9.1118 9.1253 9.1253 9.2196 9.2196 9.2673 9.2673 9.5761 9.5761 10.1239 10.1239 10.2320 10.2320 10.4571 10.4571 10.5785 10.5785 10.6647 10.6647 10.8798 10.8798 10.9823 10.9823 11.0238 11.0238 11.2085 11.2085 11.4225 11.4225 11.7871 11.7871 12.0587 12.0587 12.2564 12.2564 12.3976 12.3976 13.5279 13.5279 13.8649 13.8649 14.3561 14.3561 14.4374 14.4374 14.5725 14.5725 14.9190 14.9190 15.0568 15.0568 15.1871 15.1871 15.5962 15.5962 15.7857 15.7857 15.9518 15.9518 16.1118 16.1118 16.2973 16.2973 16.6939 16.6939 16.7669 16.7669 17.1526 17.1526 17.3586 17.3586 17.5733 17.5733 17.9171 17.9171 17.9423 17.9423 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 0.8868 0.8868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2397 ( 13030 PWs) bands (ev): -66.9580 -66.9580 -66.9579 -66.9579 -66.9443 -66.9443 -66.9443 -66.9443 -36.9441 -36.9441 -36.9438 -36.9438 -36.9055 -36.9055 -36.9052 -36.9052 -26.1880 -26.1880 -26.1865 -26.1865 -26.0788 -26.0788 -26.0776 -26.0776 -26.0136 -26.0136 -26.0131 -26.0131 -25.9618 -25.9618 -25.9601 -25.9601 -2.6427 -2.6427 -2.6398 -2.6398 -2.6328 -2.6328 -2.6276 -2.6276 -2.6212 -2.6212 -2.6054 -2.6054 -2.6028 -2.6028 -2.5891 -2.5891 -2.5552 -2.5552 -2.5521 -2.5521 -2.5435 -2.5435 -2.5412 -2.5412 -2.5354 -2.5354 -2.5318 -2.5318 -2.5278 -2.5278 -2.5209 -2.5209 -2.5176 -2.5176 -2.5131 -2.5131 -2.5043 -2.5043 -2.4960 -2.4960 -2.4878 -2.4878 -2.4782 -2.4782 -2.4700 -2.4700 -2.4653 -2.4653 -2.1941 -2.1941 -2.1891 -2.1891 -2.1826 -2.1826 -2.1763 -2.1763 -2.1711 -2.1711 -2.1654 -2.1654 -2.1595 -2.1595 -2.1541 -2.1541 -2.1455 -2.1455 -2.1347 -2.1347 -2.1295 -2.1295 -2.1201 -2.1201 -2.0984 -2.0984 -2.0883 -2.0883 -2.0838 -2.0838 -2.0798 -2.0798 -2.0750 -2.0750 -2.0667 -2.0667 -2.0605 -2.0605 -2.0535 -2.0535 -2.0427 -2.0427 -2.0351 -2.0351 -2.0288 -2.0288 -2.0253 -2.0253 -2.0211 -2.0211 -2.0194 -2.0194 -2.0106 -2.0106 -2.0064 -2.0064 -1.9959 -1.9959 -1.9878 -1.9878 -1.9817 -1.9817 -1.9751 -1.9751 -1.9676 -1.9676 -1.9596 -1.9596 -1.9525 -1.9525 -1.9491 -1.9491 2.2738 2.2738 3.6114 3.6114 4.1277 4.1277 4.5790 4.5790 5.4650 5.4650 5.6000 5.6000 5.8075 5.8075 6.3979 6.3979 6.8895 6.8895 6.9996 6.9996 7.1738 7.1738 7.5883 7.5883 8.0272 8.0272 8.5694 8.5694 8.7822 8.7822 8.8907 8.8907 9.2795 9.2795 9.3263 9.3263 9.7688 9.7688 9.8050 9.8050 10.0717 10.0717 10.1991 10.1991 10.3594 10.3594 10.5659 10.5659 10.6420 10.6420 10.7560 10.7560 10.8546 10.8546 11.0955 11.0955 11.3080 11.3080 11.4038 11.4038 11.8361 11.8361 11.9515 11.9515 12.1315 12.1315 12.4777 12.4777 13.3579 13.3579 13.8067 13.8067 14.0596 14.0596 14.3445 14.3445 14.8563 14.8563 14.9373 14.9373 15.0588 15.0588 15.4108 15.4108 15.5239 15.5239 15.6681 15.6681 16.1964 16.1964 16.2926 16.2926 16.4672 16.4672 16.4864 16.4864 16.5829 16.5829 16.8376 16.8376 16.9397 16.9397 17.4657 17.4657 17.5550 17.5550 17.7225 17.7225 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 0.0358 0.0358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.4795 ( 13044 PWs) bands (ev): -66.9580 -66.9580 -66.9580 -66.9580 -66.9443 -66.9443 -66.9443 -66.9443 -36.9441 -36.9441 -36.9438 -36.9438 -36.9054 -36.9054 -36.9054 -36.9054 -26.1876 -26.1876 -26.1870 -26.1870 -26.0791 -26.0791 -26.0773 -26.0773 -26.0136 -26.0136 -26.0131 -26.0131 -25.9619 -25.9619 -25.9600 -25.9600 -2.6417 -2.6417 -2.6370 -2.6370 -2.6322 -2.6322 -2.6298 -2.6298 -2.6192 -2.6192 -2.6050 -2.6050 -2.6038 -2.6038 -2.5892 -2.5892 -2.5507 -2.5507 -2.5465 -2.5465 -2.5452 -2.5452 -2.5415 -2.5415 -2.5344 -2.5344 -2.5338 -2.5338 -2.5255 -2.5255 -2.5240 -2.5240 -2.5151 -2.5151 -2.5068 -2.5068 -2.5047 -2.5047 -2.4972 -2.4972 -2.4871 -2.4871 -2.4821 -2.4821 -2.4723 -2.4723 -2.4608 -2.4608 -2.1972 -2.1972 -2.1865 -2.1865 -2.1823 -2.1823 -2.1731 -2.1731 -2.1728 -2.1728 -2.1665 -2.1665 -2.1614 -2.1614 -2.1555 -2.1555 -2.1483 -2.1483 -2.1390 -2.1390 -2.1282 -2.1282 -2.1210 -2.1210 -2.0986 -2.0986 -2.0878 -2.0878 -2.0838 -2.0838 -2.0782 -2.0782 -2.0705 -2.0705 -2.0671 -2.0671 -2.0587 -2.0587 -2.0450 -2.0450 -2.0410 -2.0410 -2.0320 -2.0320 -2.0278 -2.0278 -2.0276 -2.0276 -2.0228 -2.0228 -2.0180 -2.0180 -2.0113 -2.0113 -2.0059 -2.0059 -1.9989 -1.9989 -1.9915 -1.9915 -1.9815 -1.9815 -1.9775 -1.9775 -1.9722 -1.9722 -1.9635 -1.9635 -1.9575 -1.9575 -1.9551 -1.9551 2.8461 2.8461 2.8575 2.8575 4.5425 4.5425 4.6728 4.6728 4.8636 4.8636 5.0846 5.0846 5.9025 5.9025 6.3709 6.3709 7.0572 7.0572 7.2074 7.2074 7.2629 7.2629 7.5456 7.5456 8.3744 8.3744 8.7236 8.7236 8.8755 8.8755 9.1575 9.1575 9.1657 9.1657 9.6155 9.6155 9.7719 9.7719 9.9604 9.9604 10.0121 10.0121 10.2221 10.2221 10.3067 10.3067 10.4262 10.4262 10.6246 10.6246 10.6720 10.6720 10.8384 10.8384 11.1364 11.1364 11.2826 11.2826 11.3618 11.3618 11.8126 11.8126 11.9824 11.9824 12.0495 12.0495 12.4939 12.4939 13.1556 13.1556 13.6486 13.6486 14.2669 14.2669 14.3073 14.3073 14.4689 14.4689 15.0030 15.0030 15.1211 15.1211 15.5533 15.5533 15.8108 15.8108 15.8604 15.8604 16.0211 16.0211 16.1466 16.1466 16.2543 16.2543 16.3648 16.3648 16.4844 16.4844 16.6056 16.6056 17.0044 17.0044 17.2853 17.2853 17.4081 17.4081 17.9021 17.9021 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 0.9995 0.9995 0.9389 0.9389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12982 PWs) bands (ev): -66.9579 -66.9579 -66.9579 -66.9579 -66.9443 -66.9443 -66.9443 -66.9443 -36.9438 -36.9438 -36.9438 -36.9438 -36.9055 -36.9055 -36.9055 -36.9055 -26.1865 -26.1865 -26.1865 -26.1865 -26.0793 -26.0793 -26.0793 -26.0793 -26.0127 -26.0127 -26.0127 -26.0127 -25.9611 -25.9611 -25.9611 -25.9611 -2.6430 -2.6430 -2.6430 -2.6430 -2.6295 -2.6295 -2.6295 -2.6295 -2.6169 -2.6169 -2.6169 -2.6169 -2.5931 -2.5931 -2.5931 -2.5931 -2.5533 -2.5533 -2.5533 -2.5533 -2.5454 -2.5454 -2.5454 -2.5454 -2.5302 -2.5302 -2.5302 -2.5302 -2.5231 -2.5231 -2.5231 -2.5231 -2.5208 -2.5208 -2.5208 -2.5208 -2.4979 -2.4979 -2.4979 -2.4979 -2.4846 -2.4846 -2.4846 -2.4846 -2.4721 -2.4721 -2.4721 -2.4721 -2.1889 -2.1889 -2.1889 -2.1889 -2.1816 -2.1816 -2.1816 -2.1816 -2.1702 -2.1702 -2.1702 -2.1702 -2.1554 -2.1554 -2.1554 -2.1554 -2.1397 -2.1397 -2.1397 -2.1397 -2.1233 -2.1233 -2.1233 -2.1233 -2.0969 -2.0969 -2.0969 -2.0969 -2.0855 -2.0855 -2.0855 -2.0855 -2.0716 -2.0716 -2.0716 -2.0716 -2.0555 -2.0555 -2.0555 -2.0555 -2.0400 -2.0400 -2.0400 -2.0400 -2.0305 -2.0305 -2.0305 -2.0305 -2.0154 -2.0154 -2.0154 -2.0154 -2.0053 -2.0053 -2.0053 -2.0053 -1.9885 -1.9885 -1.9885 -1.9885 -1.9744 -1.9744 -1.9744 -1.9744 -1.9619 -1.9619 -1.9619 -1.9619 -1.9469 -1.9469 -1.9469 -1.9469 2.7768 2.7768 2.7768 2.7768 4.5637 4.5637 4.5637 4.5637 5.6081 5.6081 5.6081 5.6081 6.1956 6.1956 6.1956 6.1956 6.5643 6.5643 6.5643 6.5643 7.2836 7.2836 7.2836 7.2836 8.2175 8.2175 8.2175 8.2175 8.9825 8.9825 8.9825 8.9825 9.6677 9.6677 9.6677 9.6677 9.8563 9.8563 9.8563 9.8563 10.0590 10.0590 10.0590 10.0590 10.3743 10.3743 10.3743 10.3743 10.5830 10.5830 10.5830 10.5830 10.9381 10.9381 10.9381 10.9381 11.1858 11.1858 11.1858 11.1858 11.9590 11.9590 11.9590 11.9590 12.1766 12.1766 12.1766 12.1766 13.5740 13.5740 13.5740 13.5740 14.6633 14.6633 14.6633 14.6633 15.1384 15.1384 15.1384 15.1384 15.3313 15.3313 15.3313 15.3313 15.6491 15.6491 15.6491 15.6491 16.3500 16.3500 16.3500 16.3500 16.5700 16.5700 16.5700 16.5700 16.7406 16.7406 16.7406 16.7406 17.4133 17.4133 17.4133 17.4133 17.5599 17.5599 17.5599 17.5599 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 0.9999 0.9999 0.9999 0.9999 0.0013 0.0013 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2397 ( 13018 PWs) bands (ev): -66.9579 -66.9579 -66.9579 -66.9579 -66.9443 -66.9443 -66.9443 -66.9443 -36.9439 -36.9439 -36.9437 -36.9437 -36.9056 -36.9056 -36.9055 -36.9055 -26.1867 -26.1867 -26.1863 -26.1863 -26.0799 -26.0799 -26.0787 -26.0787 -26.0129 -26.0129 -26.0125 -26.0125 -25.9618 -25.9618 -25.9605 -25.9605 -2.6413 -2.6413 -2.6408 -2.6408 -2.6305 -2.6305 -2.6301 -2.6301 -2.6186 -2.6186 -2.6134 -2.6134 -2.5940 -2.5940 -2.5931 -2.5931 -2.5509 -2.5509 -2.5497 -2.5497 -2.5450 -2.5450 -2.5434 -2.5434 -2.5354 -2.5354 -2.5297 -2.5297 -2.5262 -2.5262 -2.5233 -2.5233 -2.5168 -2.5168 -2.5168 -2.5168 -2.5017 -2.5017 -2.4977 -2.4977 -2.4906 -2.4906 -2.4804 -2.4804 -2.4678 -2.4678 -2.4671 -2.4671 -2.1916 -2.1916 -2.1860 -2.1860 -2.1818 -2.1818 -2.1792 -2.1792 -2.1724 -2.1724 -2.1715 -2.1715 -2.1586 -2.1586 -2.1565 -2.1565 -2.1461 -2.1461 -2.1367 -2.1367 -2.1313 -2.1313 -2.1199 -2.1199 -2.0960 -2.0960 -2.0932 -2.0932 -2.0856 -2.0856 -2.0818 -2.0818 -2.0727 -2.0727 -2.0674 -2.0674 -2.0561 -2.0561 -2.0502 -2.0502 -2.0399 -2.0399 -2.0354 -2.0354 -2.0306 -2.0306 -2.0284 -2.0284 -2.0167 -2.0167 -2.0156 -2.0156 -2.0077 -2.0077 -2.0067 -2.0067 -1.9919 -1.9919 -1.9903 -1.9903 -1.9769 -1.9769 -1.9765 -1.9765 -1.9686 -1.9686 -1.9603 -1.9603 -1.9550 -1.9550 -1.9484 -1.9484 2.9474 2.9474 2.9507 2.9507 4.4420 4.4420 4.4499 4.4499 5.0657 5.0657 5.0754 5.0754 5.9683 5.9683 5.9776 5.9776 7.1976 7.1976 7.2519 7.2519 7.4118 7.4118 7.4172 7.4172 8.2044 8.2044 8.2446 8.2446 9.0318 9.0318 9.0988 9.0988 9.5569 9.5569 9.6302 9.6302 9.7558 9.7558 9.7995 9.7995 10.1007 10.1007 10.1364 10.1364 10.4237 10.4237 10.4470 10.4470 10.6578 10.6578 10.7621 10.7621 10.8818 10.8818 11.0883 11.0883 11.2917 11.2917 11.3794 11.3794 11.8551 11.8551 11.9070 11.9070 12.2249 12.2249 12.2964 12.2964 13.5472 13.5472 13.6029 13.6029 14.3940 14.3940 14.4250 14.4250 14.8699 14.8699 14.9154 14.9154 15.3126 15.3126 15.3540 15.3540 15.6894 15.6894 15.7452 15.7452 16.0313 16.0313 16.0336 16.0336 16.3293 16.3293 16.3587 16.3587 16.7490 16.7490 16.7612 16.7612 17.1350 17.1350 17.1592 17.1592 17.5296 17.5296 17.5351 17.5351 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 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0.0000 k = 0.2500-0.5000-0.4795 ( 13000 PWs) bands (ev): -66.9579 -66.9579 -66.9579 -66.9579 -66.9442 -66.9442 -66.9442 -66.9442 -36.9439 -36.9439 -36.9436 -36.9436 -36.9056 -36.9056 -36.9055 -36.9055 -26.1868 -26.1868 -26.1862 -26.1862 -26.0802 -26.0802 -26.0785 -26.0785 -26.0130 -26.0130 -26.0124 -26.0124 -25.9621 -25.9621 -25.9602 -25.9602 -2.6392 -2.6392 -2.6384 -2.6384 -2.6316 -2.6316 -2.6310 -2.6310 -2.6190 -2.6190 -2.6113 -2.6113 -2.5945 -2.5945 -2.5934 -2.5934 -2.5489 -2.5489 -2.5460 -2.5460 -2.5444 -2.5444 -2.5419 -2.5419 -2.5345 -2.5345 -2.5322 -2.5322 -2.5291 -2.5291 -2.5231 -2.5231 -2.5138 -2.5138 -2.5115 -2.5115 -2.5047 -2.5047 -2.5036 -2.5036 -2.4880 -2.4880 -2.4803 -2.4803 -2.4682 -2.4682 -2.4591 -2.4591 -2.1926 -2.1926 -2.1850 -2.1850 -2.1828 -2.1828 -2.1757 -2.1757 -2.1735 -2.1735 -2.1733 -2.1733 -2.1616 -2.1616 -2.1579 -2.1579 -2.1473 -2.1473 -2.1390 -2.1390 -2.1357 -2.1357 -2.1187 -2.1187 -2.0930 -2.0930 -2.0916 -2.0916 -2.0861 -2.0861 -2.0815 -2.0815 -2.0686 -2.0686 -2.0662 -2.0662 -2.0535 -2.0535 -2.0465 -2.0465 -2.0380 -2.0380 -2.0305 -2.0305 -2.0258 -2.0258 -2.0236 -2.0236 -2.0229 -2.0229 -2.0186 -2.0186 -2.0093 -2.0093 -2.0075 -2.0075 -1.9974 -1.9974 -1.9973 -1.9973 -1.9795 -1.9795 -1.9725 -1.9725 -1.9714 -1.9714 -1.9628 -1.9628 -1.9607 -1.9607 -1.9535 -1.9535 3.2466 3.2466 3.2541 3.2541 3.9629 3.9629 3.9666 3.9666 5.1842 5.1842 5.2059 5.2059 5.5825 5.5825 5.5839 5.5839 7.3574 7.3574 7.3789 7.3789 7.6011 7.6011 7.6606 7.6606 8.4451 8.4451 8.5081 8.5081 9.1555 9.1555 9.3163 9.3163 9.5541 9.5541 9.5656 9.5656 9.6224 9.6224 9.7352 9.7352 10.1379 10.1379 10.1680 10.1680 10.3309 10.3309 10.3744 10.3744 10.6976 10.6976 10.7599 10.7599 10.9035 10.9035 11.2171 11.2171 11.4487 11.4487 11.4869 11.4869 11.8249 11.8249 11.9011 11.9011 12.3971 12.3971 12.4356 12.4356 13.6089 13.6089 13.6710 13.6710 14.0285 14.0285 14.1095 14.1095 14.8792 14.8792 14.9628 14.9628 15.0823 15.0823 15.1377 15.1377 15.5436 15.5436 15.6068 15.6068 15.7970 15.7970 15.8361 15.8361 16.0046 16.0046 16.0321 16.0321 16.6385 16.6385 16.6666 16.6666 16.9332 16.9332 17.0434 17.0434 17.7501 17.7501 17.8418 17.8418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13024 PWs) bands (ev): -66.9579 -66.9579 -66.9579 -66.9579 -66.9443 -66.9443 -66.9443 -66.9443 -36.9436 -36.9436 -36.9436 -36.9436 -36.9057 -36.9057 -36.9057 -36.9057 -26.1858 -26.1858 -26.1858 -26.1858 -26.0805 -26.0805 -26.0805 -26.0805 -26.0121 -26.0121 -26.0121 -26.0121 -25.9614 -25.9614 -25.9614 -25.9614 -2.6469 -2.6469 -2.6469 -2.6469 -2.6289 -2.6289 -2.6289 -2.6289 -2.6203 -2.6203 -2.6203 -2.6203 -2.5882 -2.5882 -2.5882 -2.5882 -2.5495 -2.5495 -2.5495 -2.5495 -2.5487 -2.5487 -2.5487 -2.5487 -2.5327 -2.5327 -2.5327 -2.5327 -2.5220 -2.5220 -2.5220 -2.5220 -2.5181 -2.5181 -2.5181 -2.5181 -2.4923 -2.4923 -2.4923 -2.4923 -2.4912 -2.4912 -2.4912 -2.4912 -2.4728 -2.4728 -2.4728 -2.4728 -2.1937 -2.1937 -2.1937 -2.1937 -2.1848 -2.1848 -2.1848 -2.1848 -2.1702 -2.1702 -2.1702 -2.1702 -2.1530 -2.1530 -2.1530 -2.1530 -2.1360 -2.1360 -2.1360 -2.1360 -2.1127 -2.1127 -2.1127 -2.1127 -2.1078 -2.1078 -2.1078 -2.1078 -2.0922 -2.0922 -2.0922 -2.0922 -2.0719 -2.0719 -2.0719 -2.0719 -2.0478 -2.0478 -2.0478 -2.0478 -2.0411 -2.0411 -2.0411 -2.0411 -2.0341 -2.0341 -2.0341 -2.0341 -2.0131 -2.0131 -2.0131 -2.0131 -2.0029 -2.0029 -2.0029 -2.0029 -1.9835 -1.9835 -1.9835 -1.9835 -1.9775 -1.9775 -1.9775 -1.9775 -1.9660 -1.9660 -1.9660 -1.9660 -1.9425 -1.9425 -1.9425 -1.9425 3.4384 3.4384 3.4384 3.4384 3.5104 3.5104 3.5104 3.5104 5.7703 5.7703 5.7703 5.7703 6.2750 6.2750 6.2750 6.2750 6.4457 6.4457 6.4457 6.4457 7.7131 7.7131 7.7131 7.7131 7.7334 7.7334 7.7334 7.7334 9.4345 9.4345 9.4345 9.4345 9.8609 9.8609 9.8609 9.8609 9.9641 9.9641 9.9641 9.9641 10.0053 10.0053 10.0053 10.0053 10.5423 10.5423 10.5423 10.5423 10.6087 10.6087 10.6087 10.6087 10.8719 10.8719 10.8719 10.8719 10.9783 10.9783 10.9783 10.9783 11.6733 11.6733 11.6733 11.6733 12.3724 12.3724 12.3724 12.3724 13.1713 13.1713 13.1713 13.1713 14.7574 14.7574 14.7574 14.7574 15.2756 15.2756 15.2756 15.2756 15.7101 15.7101 15.7101 15.7101 16.0492 16.0492 16.0492 16.0492 16.1167 16.1167 16.1167 16.1167 16.5910 16.5910 16.5910 16.5910 17.3285 17.3285 17.3285 17.3285 17.3310 17.3310 17.3310 17.3310 17.4062 17.4062 17.4062 17.4062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2397 ( 12980 PWs) bands (ev): -66.9579 -66.9579 -66.9579 -66.9579 -66.9443 -66.9443 -66.9443 -66.9443 -36.9436 -36.9436 -36.9436 -36.9436 -36.9057 -36.9057 -36.9057 -36.9057 -26.1858 -26.1858 -26.1858 -26.1858 -26.0804 -26.0804 -26.0804 -26.0804 -26.0121 -26.0121 -26.0121 -26.0121 -25.9613 -25.9613 -25.9613 -25.9613 -2.6446 -2.6446 -2.6446 -2.6446 -2.6294 -2.6294 -2.6294 -2.6294 -2.6194 -2.6194 -2.6194 -2.6194 -2.5893 -2.5893 -2.5893 -2.5893 -2.5487 -2.5487 -2.5487 -2.5487 -2.5452 -2.5452 -2.5452 -2.5452 -2.5321 -2.5321 -2.5321 -2.5321 -2.5245 -2.5245 -2.5245 -2.5245 -2.5164 -2.5164 -2.5164 -2.5164 -2.5003 -2.5003 -2.5003 -2.5003 -2.4887 -2.4887 -2.4887 -2.4887 -2.4649 -2.4649 -2.4649 -2.4649 -2.1906 -2.1906 -2.1906 -2.1906 -2.1824 -2.1824 -2.1824 -2.1824 -2.1738 -2.1738 -2.1738 -2.1738 -2.1580 -2.1580 -2.1580 -2.1580 -2.1401 -2.1401 -2.1401 -2.1401 -2.1214 -2.1214 -2.1214 -2.1214 -2.0979 -2.0979 -2.0979 -2.0979 -2.0837 -2.0837 -2.0837 -2.0837 -2.0741 -2.0741 -2.0741 -2.0741 -2.0486 -2.0486 -2.0486 -2.0486 -2.0364 -2.0364 -2.0364 -2.0364 -2.0315 -2.0315 -2.0315 -2.0315 -2.0126 -2.0126 -2.0126 -2.0126 -2.0052 -2.0052 -2.0052 -2.0052 -1.9900 -1.9900 -1.9900 -1.9900 -1.9777 -1.9777 -1.9777 -1.9777 -1.9675 -1.9675 -1.9675 -1.9675 -1.9476 -1.9476 -1.9476 -1.9476 3.5614 3.5614 3.5614 3.5614 3.6898 3.6898 3.6898 3.6898 5.2228 5.2228 5.2228 5.2228 5.4073 5.4073 5.4073 5.4073 7.4779 7.4779 7.4779 7.4779 7.7410 7.7410 7.7410 7.7410 8.0186 8.0186 8.0186 8.0186 9.2112 9.2112 9.2112 9.2112 9.7681 9.7681 9.7681 9.7681 9.9691 9.9691 9.9691 9.9691 10.0428 10.0428 10.0428 10.0428 10.5926 10.5926 10.5926 10.5926 10.6818 10.6818 10.6818 10.6818 10.8896 10.8896 10.8896 10.8896 11.4028 11.4028 11.4028 11.4028 12.0399 12.0399 12.0399 12.0399 12.2888 12.2888 12.2888 12.2888 13.1703 13.1703 13.1703 13.1703 14.6732 14.6732 14.6732 14.6732 15.0394 15.0394 15.0394 15.0394 15.1438 15.1438 15.1438 15.1438 15.5883 15.5883 15.5883 15.5883 15.7226 15.7226 15.7226 15.7226 16.2541 16.2541 16.2541 16.2541 16.4760 16.4760 16.4760 16.4760 16.8077 16.8077 16.8077 16.8077 18.0722 18.0722 18.0722 18.0722 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 0.9688 0.9688 0.9688 0.9688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.4795 ( 13040 PWs) bands (ev): -66.9580 -66.9580 -66.9580 -66.9580 -66.9443 -66.9443 -66.9443 -66.9443 -36.9436 -36.9436 -36.9436 -36.9436 -36.9058 -36.9058 -36.9058 -36.9058 -26.1859 -26.1859 -26.1859 -26.1859 -26.0805 -26.0805 -26.0805 -26.0805 -26.0121 -26.0121 -26.0121 -26.0121 -25.9614 -25.9614 -25.9614 -25.9614 -2.6422 -2.6422 -2.6422 -2.6422 -2.6304 -2.6304 -2.6304 -2.6304 -2.6185 -2.6185 -2.6185 -2.6185 -2.5906 -2.5906 -2.5906 -2.5906 -2.5470 -2.5470 -2.5470 -2.5470 -2.5430 -2.5430 -2.5430 -2.5430 -2.5320 -2.5320 -2.5320 -2.5320 -2.5244 -2.5244 -2.5244 -2.5244 -2.5160 -2.5160 -2.5160 -2.5160 -2.5063 -2.5063 -2.5063 -2.5063 -2.4867 -2.4867 -2.4867 -2.4867 -2.4595 -2.4595 -2.4595 -2.4595 -2.1851 -2.1851 -2.1851 -2.1851 -2.1800 -2.1800 -2.1800 -2.1800 -2.1782 -2.1782 -2.1782 -2.1782 -2.1657 -2.1657 -2.1657 -2.1657 -2.1418 -2.1418 -2.1418 -2.1418 -2.1272 -2.1272 -2.1272 -2.1272 -2.0882 -2.0882 -2.0882 -2.0882 -2.0838 -2.0838 -2.0838 -2.0838 -2.0729 -2.0729 -2.0729 -2.0729 -2.0475 -2.0475 -2.0475 -2.0475 -2.0343 -2.0343 -2.0343 -2.0343 -2.0239 -2.0239 -2.0239 -2.0239 -2.0137 -2.0137 -2.0137 -2.0137 -2.0067 -2.0067 -2.0067 -2.0067 -2.0024 -2.0024 -2.0024 -2.0024 -1.9767 -1.9767 -1.9767 -1.9767 -1.9648 -1.9648 -1.9648 -1.9648 -1.9564 -1.9564 -1.9564 -1.9564 3.7244 3.7244 3.7244 3.7244 4.0558 4.0558 4.0558 4.0558 4.5278 4.5278 4.5278 4.5278 5.0476 5.0476 5.0476 5.0476 7.7453 7.7453 7.7453 7.7453 8.0103 8.0103 8.0103 8.0103 8.1939 8.1939 8.1939 8.1939 9.1711 9.1711 9.1711 9.1711 9.6812 9.6812 9.6812 9.6812 9.9810 9.9810 9.9810 9.9810 10.1522 10.1522 10.1522 10.1522 10.4183 10.4183 10.4183 10.4183 10.6703 10.6703 10.6703 10.6703 11.0777 11.0777 11.0777 11.0777 11.9915 11.9915 11.9915 11.9915 12.0795 12.0795 12.0795 12.0795 12.4477 12.4477 12.4477 12.4477 13.1783 13.1783 13.1783 13.1783 14.4791 14.4791 14.4791 14.4791 14.6159 14.6159 14.6159 14.6159 14.8602 14.8602 14.8602 14.8602 15.3149 15.3149 15.3149 15.3149 15.4795 15.4795 15.4795 15.4795 15.7140 15.7140 15.7140 15.7140 15.8800 15.8800 15.8800 15.8800 16.3705 16.3705 16.3705 16.3705 18.7504 18.7504 18.7504 18.7504 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 0.9991 0.9991 0.9991 0.9991 0.6289 0.6289 0.6289 0.6289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.0867 ev ! total energy = -2765.93509812 Ry Harris-Foulkes estimate = -2765.93509812 Ry estimated scf accuracy < 7.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1355.10278635 Ry hartree contribution = 884.09842896 Ry xc contribution = -681.97571678 Ry ewald contribution = -1612.95474831 Ry smearing contrib. (-TS) = -0.00027564 Ry convergence has been achieved in 10 iterations Writing output data file Ga3Re.save init_run : 8.53s CPU 8.71s WALL ( 1 calls) electrons : 293.10s CPU 295.19s WALL ( 1 calls) Called by init_run: wfcinit : 8.12s CPU 8.24s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 260.06s CPU 261.90s WALL ( 11 calls) sum_band : 30.97s CPU 31.18s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 2.08s CPU 2.11s WALL ( 11 calls) mix_rho : 0.06s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.37s WALL ( 414 calls) cegterg : 253.43s CPU 255.22s WALL ( 198 calls) Called by sum_band: sum_band:bec : 4.55s CPU 4.53s WALL ( 198 calls) addusdens : 0.73s CPU 0.72s WALL ( 11 calls) Called by *egterg: h_psi : 133.28s CPU 135.01s WALL ( 724 calls) s_psi : 33.65s CPU 33.65s WALL ( 724 calls) g_psi : 0.20s CPU 0.19s WALL ( 508 calls) cdiaghg : 60.54s CPU 60.72s WALL ( 688 calls) cegterg:over : 13.45s CPU 13.41s WALL ( 508 calls) cegterg:upda : 8.14s CPU 8.16s WALL ( 508 calls) cegterg:last : 4.05s CPU 4.06s WALL ( 198 calls) cdiaghg:chol : 3.41s CPU 3.43s WALL ( 688 calls) cdiaghg:inve : 2.74s CPU 2.82s WALL ( 688 calls) cdiaghg:para : 5.36s CPU 5.31s WALL ( 1376 calls) Called by h_psi: h_psi:vloc : 95.63s CPU 97.24s WALL ( 724 calls) h_psi:vnl : 37.30s CPU 37.40s WALL ( 724 calls) add_vuspsi : 20.32s CPU 20.26s WALL ( 724 calls) General routines calbec : 23.49s CPU 23.67s WALL ( 922 calls) fft : 0.16s CPU 0.15s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 110.02s CPU 111.76s WALL ( 640432 calls) interpolate : 0.08s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 70.60s CPU 72.16s WALL ( 640855 calls) PWSCF : 5m14.88s CPU 5m22.80s WALL This run was terminated on: 21:48:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=