Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:14: 2 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 99 99 28 1929 1929 294 Max 100 100 29 1932 1932 297 Sum 7137 7137 2053 138925 138925 21283 bravais-lattice index = 14 lattice parameter (alat) = 16.7411 a.u. unit-cell volume = 1434.9575 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 190.00 number of Kohn-Sham states= 228 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 16.741083 celldm(2)= 1.000000 celldm(3)= 0.305836 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 0.305836 ) 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 3.269728 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 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 Mn 15.00 54.93800 Mn( 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3269728), wk = 0.0222222 k( 3) = ( 0.0000000 0.0000000 0.6539455), wk = 0.0222222 k( 4) = ( 0.0000000 0.0000000 0.9809183), wk = 0.0222222 k( 5) = ( 0.0000000 0.0000000 1.3078910), wk = 0.0222222 k( 6) = ( 0.0000000 0.0000000 -1.6348638), wk = 0.0111111 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.0000000 0.3333333 0.3269728), wk = 0.0888889 k( 9) = ( 0.0000000 0.3333333 0.6539455), wk = 0.0888889 k( 10) = ( 0.0000000 0.3333333 0.9809183), wk = 0.0888889 k( 11) = ( 0.0000000 0.3333333 1.3078910), wk = 0.0888889 k( 12) = ( 0.0000000 0.3333333 -1.6348638), wk = 0.0444444 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 14) = ( 0.3333333 0.3333333 0.3269728), wk = 0.0888889 k( 15) = ( 0.3333333 0.3333333 0.6539455), wk = 0.0888889 k( 16) = ( 0.3333333 0.3333333 0.9809183), wk = 0.0888889 k( 17) = ( 0.3333333 0.3333333 1.3078910), wk = 0.0888889 k( 18) = ( 0.3333333 0.3333333 -1.6348638), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0222222 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0111111 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 8) = ( 0.0000000 0.3333333 0.1000000), wk = 0.0888889 k( 9) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0888889 k( 10) = ( 0.0000000 0.3333333 0.3000000), wk = 0.0888889 k( 11) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0888889 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0444444 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0444444 k( 14) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0888889 k( 15) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 16) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0888889 k( 17) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0444444 Dense grid: 138925 G-vectors FFT dimensions: ( 96, 96, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.74 Mb ( 500, 228) NL pseudopotentials 1.82 Mb ( 250, 476) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.01 Mb ( 1931) G-vector shells 0.01 Mb ( 984) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.96 Mb ( 500, 912) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 3.31 Mb ( 476, 2, 228) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 189.97080, renormalised to 190.00000 Starting wfc are 260 randomized atomic wfcs total cpu time spent up to now is 13.2 secs per-process dynamical memory: 85.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.32E-04, avg # of iterations = 2.0 total cpu time spent up to now is 71.4 secs total energy = -2529.13540704 Ry Harris-Foulkes estimate = -2530.02419944 Ry estimated scf accuracy < 1.21605122 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 3.7 total cpu time spent up to now is 113.7 secs total energy = -2528.45184546 Ry Harris-Foulkes estimate = -2529.94156646 Ry estimated scf accuracy < 4.29756891 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 3.6 total cpu time spent up to now is 148.5 secs total energy = -2528.92158043 Ry Harris-Foulkes estimate = -2530.30631001 Ry estimated scf accuracy < 8.54789237 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 2.9 total cpu time spent up to now is 177.9 secs total energy = -2529.53648069 Ry Harris-Foulkes estimate = -2529.57204171 Ry estimated scf accuracy < 0.09673847 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-05, avg # of iterations = 2.6 total cpu time spent up to now is 206.8 secs total energy = -2529.55276663 Ry Harris-Foulkes estimate = -2529.55805809 Ry estimated scf accuracy < 0.02033610 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 2.3 total cpu time spent up to now is 234.1 secs total energy = -2529.55507535 Ry Harris-Foulkes estimate = -2529.55536034 Ry estimated scf accuracy < 0.00096105 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-07, avg # of iterations = 2.2 total cpu time spent up to now is 262.0 secs total energy = -2529.55522848 Ry Harris-Foulkes estimate = -2529.55524141 Ry estimated scf accuracy < 0.00003749 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 2.9 total cpu time spent up to now is 292.8 secs total energy = -2529.55523608 Ry Harris-Foulkes estimate = -2529.55523912 Ry estimated scf accuracy < 0.00000737 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-09, avg # of iterations = 2.1 total cpu time spent up to now is 321.6 secs total energy = -2529.55523756 Ry Harris-Foulkes estimate = -2529.55523766 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 2.7 total cpu time spent up to now is 351.4 secs total energy = -2529.55523762 Ry Harris-Foulkes estimate = -2529.55523763 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-11, avg # of iterations = 2.1 total cpu time spent up to now is 380.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17355 PWs) bands (ev): -65.4423 -65.4423 -65.4423 -65.4423 -65.4419 -65.4419 -65.4386 -65.4386 -35.1973 -35.1973 -35.1973 -35.1973 -35.1972 -35.1972 -35.1970 -35.1970 -34.0116 -34.0116 -34.0115 -34.0115 -34.0114 -34.0114 -34.0113 -34.0113 -33.9724 -33.9724 -33.9723 -33.9723 -33.9722 -33.9722 -33.9719 -33.9719 -2.3117 -2.3117 -2.2816 -2.2816 -2.2496 -2.2496 -2.2453 -2.2453 -2.2325 -2.2325 -2.2118 -2.2118 -2.2074 -2.2074 -2.2008 -2.2008 -2.1995 -2.1995 -2.1976 -2.1976 -2.1725 -2.1725 -2.1645 -2.1645 -2.1485 -2.1485 -2.1360 -2.1360 -2.1271 -2.1271 -2.1147 -2.1147 -2.1114 -2.1114 -2.0986 -2.0986 -2.0966 -2.0966 -2.0841 -2.0841 -1.7312 -1.7312 -1.7264 -1.7264 -1.7175 -1.7175 -1.7051 -1.7051 -1.7004 -1.7004 -1.6979 -1.6979 -1.6946 -1.6946 -1.6914 -1.6914 -1.6851 -1.6851 -1.6810 -1.6810 -1.6778 -1.6778 -1.6750 -1.6750 -1.6578 -1.6578 -1.6564 -1.6564 -1.6560 -1.6560 -1.6523 -1.6523 -1.6517 -1.6517 -1.6432 -1.6432 -1.6299 -1.6299 -1.6261 -1.6261 -1.5595 -1.5595 -1.5585 -1.5585 -1.5569 -1.5569 -1.5422 -1.5422 -1.5387 -1.5387 -1.5298 -1.5298 -1.5265 -1.5265 -1.4980 -1.4980 -1.4803 -1.4803 -1.4333 -1.4333 1.6119 1.6119 3.2082 3.2082 3.6445 3.6445 3.6861 3.6861 3.6883 3.6883 5.2920 5.2920 5.2938 5.2938 5.3211 5.3211 6.5084 6.5084 8.1675 8.1675 9.1903 9.1903 9.2053 9.2053 9.5605 9.5605 10.4238 10.4238 10.4378 10.4378 10.4637 10.4637 10.7295 10.7295 10.8845 10.8845 10.9289 10.9289 10.9409 10.9409 11.4325 11.4325 11.5158 11.5158 11.6316 11.6316 11.6467 11.6467 12.6719 12.6719 13.0701 13.0701 13.0983 13.0983 13.1244 13.1244 13.1416 13.1416 13.1670 13.1670 13.2132 13.2132 13.2335 13.2335 13.2557 13.2557 13.3365 13.3365 13.3547 13.3547 13.4148 13.4148 14.3104 14.3104 14.5159 14.5159 14.7600 14.7600 14.7924 14.7924 16.3842 16.3842 17.9446 17.9446 17.9569 17.9569 18.3644 18.3644 18.5247 18.5247 19.7785 19.7785 19.8098 19.8098 21.0495 21.0498 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 0.3626 0.3626 0.0666 0.0666 0.0104 0.0104 0.0030 0.0030 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3270 ( 17327 PWs) bands (ev): -65.4395 -65.4395 -65.4395 -65.4395 -65.4393 -65.4393 -65.4364 -65.4364 -35.2021 -35.2021 -35.2021 -35.2021 -35.2020 -35.2020 -35.2018 -35.2018 -34.0222 -34.0222 -34.0222 -34.0222 -34.0221 -34.0221 -34.0220 -34.0220 -33.9705 -33.9705 -33.9704 -33.9704 -33.9703 -33.9703 -33.9700 -33.9700 -2.2933 -2.2933 -2.2670 -2.2670 -2.2383 -2.2383 -2.2317 -2.2317 -2.2137 -2.2137 -2.1928 -2.1928 -2.1895 -2.1895 -2.1875 -2.1875 -2.1801 -2.1801 -2.1768 -2.1768 -2.1633 -2.1633 -2.1488 -2.1488 -2.1327 -2.1327 -2.1284 -2.1284 -2.1245 -2.1245 -2.1111 -2.1111 -2.1103 -2.1103 -2.1003 -2.1003 -2.0935 -2.0935 -2.0821 -2.0821 -1.7367 -1.7367 -1.7311 -1.7311 -1.7250 -1.7250 -1.7045 -1.7045 -1.7043 -1.7043 -1.7006 -1.7006 -1.6976 -1.6976 -1.6950 -1.6950 -1.6886 -1.6886 -1.6847 -1.6847 -1.6787 -1.6787 -1.6703 -1.6703 -1.6665 -1.6665 -1.6589 -1.6589 -1.6528 -1.6528 -1.6519 -1.6519 -1.6511 -1.6511 -1.6406 -1.6406 -1.6264 -1.6264 -1.6219 -1.6219 -1.5749 -1.5749 -1.5733 -1.5733 -1.5699 -1.5699 -1.5583 -1.5583 -1.5545 -1.5545 -1.5439 -1.5439 -1.5393 -1.5393 -1.5096 -1.5096 -1.4904 -1.4904 -1.4356 -1.4356 1.8223 1.8223 3.3986 3.3986 3.8323 3.8323 3.8905 3.8905 3.8927 3.8927 5.4757 5.4757 5.4774 5.4774 5.5077 5.5077 6.7203 6.7203 8.3297 8.3297 9.3751 9.3751 9.3902 9.3902 9.7238 9.7238 10.5556 10.5556 10.5878 10.5878 10.6158 10.6158 10.7095 10.7095 10.8931 10.8931 10.9281 10.9281 11.0874 11.0874 11.5603 11.5603 11.6015 11.6015 11.7266 11.7266 11.7409 11.7409 12.7072 12.7072 12.8729 12.8729 12.9315 12.9315 12.9960 12.9960 13.0351 13.0351 13.1332 13.1332 13.2840 13.2840 13.3258 13.3258 13.3523 13.3523 13.5111 13.5111 13.5577 13.5577 13.6087 13.6087 14.3770 14.3770 14.5598 14.5598 14.8233 14.8233 14.8533 14.8533 16.4350 16.4350 18.1190 18.1190 18.1317 18.1317 18.5777 18.5777 18.5881 18.5881 19.1879 19.1879 20.0274 20.0274 20.0608 20.0608 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 0.9999 0.9999 0.9924 0.9924 0.8811 0.8811 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6539 ( 17367 PWs) bands (ev): -65.4382 -65.4382 -65.4351 -65.4351 -65.4351 -65.4351 -65.4333 -65.4333 -35.2154 -35.2154 -35.2154 -35.2154 -35.2152 -35.2152 -35.2152 -35.2152 -34.0495 -34.0495 -34.0495 -34.0495 -34.0494 -34.0494 -34.0494 -34.0494 -33.9656 -33.9656 -33.9655 -33.9655 -33.9654 -33.9654 -33.9653 -33.9653 -2.2576 -2.2576 -2.2451 -2.2451 -2.2208 -2.2208 -2.1999 -2.1999 -2.1814 -2.1814 -2.1765 -2.1765 -2.1527 -2.1527 -2.1523 -2.1523 -2.1418 -2.1418 -2.1406 -2.1406 -2.1365 -2.1365 -2.1305 -2.1305 -2.1212 -2.1212 -2.1139 -2.1139 -2.1110 -2.1110 -2.1089 -2.1089 -2.1030 -2.1030 -2.1006 -2.1006 -2.0878 -2.0878 -2.0825 -2.0825 -1.7448 -1.7448 -1.7358 -1.7358 -1.7355 -1.7355 -1.7192 -1.7192 -1.7073 -1.7073 -1.7012 -1.7012 -1.6965 -1.6965 -1.6948 -1.6948 -1.6945 -1.6945 -1.6781 -1.6781 -1.6757 -1.6757 -1.6646 -1.6646 -1.6631 -1.6631 -1.6508 -1.6508 -1.6458 -1.6458 -1.6458 -1.6458 -1.6367 -1.6367 -1.6353 -1.6353 -1.6307 -1.6307 -1.6092 -1.6092 -1.6058 -1.6058 -1.5968 -1.5968 -1.5934 -1.5934 -1.5893 -1.5893 -1.5867 -1.5867 -1.5691 -1.5691 -1.5592 -1.5592 -1.5331 -1.5331 -1.5128 -1.5128 -1.4389 -1.4389 2.4562 2.4562 3.9689 3.9689 4.3966 4.3966 4.4990 4.4990 4.5008 4.5008 6.0240 6.0240 6.0251 6.0251 6.0615 6.0615 7.3360 7.3360 8.8110 8.8110 9.8552 9.8552 9.8702 9.8702 10.1870 10.1870 10.6348 10.6348 10.7670 10.7670 10.7950 10.7950 10.8221 10.8221 11.1302 11.1302 11.1480 11.1480 11.3944 11.3944 11.7743 11.7743 11.8744 11.8744 11.9475 11.9475 11.9624 11.9624 12.5335 12.5335 12.5839 12.5839 12.7048 12.7048 12.7257 12.7257 12.7965 12.7965 13.1885 13.1885 13.4641 13.4641 13.5087 13.5087 13.6624 13.6624 13.9813 13.9813 13.9882 13.9882 14.0207 14.0207 14.6376 14.6376 14.6957 14.6957 15.0275 15.0275 15.0503 15.0503 15.9102 15.9102 16.9797 16.9797 17.4672 17.4672 18.0775 18.0775 18.0977 18.0977 18.1949 18.1949 18.7458 18.7458 18.7475 18.7475 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9809 ( 17322 PWs) bands (ev): -65.4293 -65.4293 -65.4293 -65.4293 -65.4284 -65.4284 -65.4277 -65.4277 -35.2330 -35.2330 -35.2330 -35.2330 -35.2329 -35.2329 -35.2328 -35.2328 -34.0817 -34.0817 -34.0817 -34.0817 -34.0816 -34.0816 -34.0815 -34.0815 -33.9594 -33.9594 -33.9594 -33.9594 -33.9593 -33.9593 -33.9591 -33.9591 -2.2330 -2.2330 -2.2327 -2.2327 -2.2052 -2.2052 -2.1812 -2.1812 -2.1749 -2.1749 -2.1555 -2.1555 -2.1487 -2.1487 -2.1436 -2.1436 -2.1346 -2.1346 -2.1345 -2.1345 -2.1276 -2.1276 -2.1228 -2.1228 -2.1224 -2.1224 -2.1213 -2.1213 -2.1097 -2.1097 -2.1056 -2.1056 -2.1038 -2.1038 -2.1000 -2.1000 -2.0979 -2.0979 -2.0928 -2.0928 -1.7788 -1.7788 -1.7466 -1.7466 -1.7318 -1.7318 -1.7275 -1.7275 -1.7170 -1.7170 -1.7114 -1.7114 -1.7002 -1.7002 -1.6867 -1.6867 -1.6842 -1.6842 -1.6785 -1.6785 -1.6715 -1.6715 -1.6619 -1.6619 -1.6603 -1.6603 -1.6531 -1.6531 -1.6468 -1.6468 -1.6455 -1.6455 -1.6418 -1.6418 -1.6371 -1.6371 -1.6083 -1.6083 -1.6044 -1.6044 -1.5923 -1.5923 -1.5892 -1.5892 -1.5696 -1.5696 -1.5621 -1.5621 -1.5494 -1.5494 -1.5388 -1.5388 -1.5357 -1.5357 -1.5318 -1.5318 -1.5274 -1.5274 -1.4393 -1.4393 3.5115 3.5115 4.9040 4.9040 5.3279 5.3279 5.4911 5.4911 5.4921 5.4921 6.9183 6.9183 6.9188 6.9188 6.9596 6.9596 8.2948 8.2948 9.5474 9.5474 10.2072 10.2072 10.2204 10.2204 10.5594 10.5594 10.8435 10.8435 10.9653 10.9653 11.0626 11.0626 11.0742 11.0742 11.0852 11.0852 11.5190 11.5190 11.5396 11.5396 11.6334 11.6334 11.6504 11.6504 11.9379 11.9379 11.9488 11.9488 12.4316 12.4316 12.5512 12.5512 12.6315 12.6315 12.6572 12.6572 12.7874 12.7874 13.4406 13.4406 13.5883 13.5883 13.6126 13.6126 13.9373 13.9373 13.9807 13.9807 14.2736 14.2736 14.6678 14.6678 14.6874 14.6874 14.9092 14.9092 15.2330 15.2330 15.3585 15.3585 15.4657 15.4657 15.4779 15.4779 15.9500 15.9500 15.9645 15.9645 16.4722 16.4722 16.8512 16.8512 16.8588 16.8588 16.9093 16.9093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.3079 ( 17354 PWs) bands (ev): -65.4272 -65.4272 -65.4249 -65.4249 -65.4243 -65.4243 -65.4243 -65.4243 -35.2483 -35.2483 -35.2483 -35.2483 -35.2482 -35.2482 -35.2482 -35.2482 -34.1066 -34.1066 -34.1065 -34.1065 -34.1064 -34.1064 -34.1064 -34.1064 -33.9544 -33.9544 -33.9543 -33.9543 -33.9543 -33.9543 -33.9542 -33.9542 -2.2276 -2.2276 -2.2239 -2.2239 -2.1988 -2.1988 -2.1903 -2.1903 -2.1809 -2.1809 -2.1665 -2.1665 -2.1604 -2.1604 -2.1540 -2.1540 -2.1478 -2.1478 -2.1460 -2.1460 -2.1347 -2.1347 -2.1345 -2.1345 -2.1312 -2.1312 -2.1311 -2.1311 -2.1279 -2.1279 -2.1145 -2.1145 -2.1117 -2.1117 -2.1106 -2.1106 -2.1065 -2.1065 -2.0946 -2.0946 -1.8123 -1.8123 -1.7704 -1.7704 -1.7515 -1.7515 -1.7322 -1.7322 -1.7247 -1.7247 -1.7213 -1.7213 -1.7195 -1.7195 -1.6953 -1.6953 -1.6936 -1.6936 -1.6897 -1.6897 -1.6767 -1.6767 -1.6702 -1.6702 -1.6689 -1.6689 -1.6583 -1.6583 -1.6529 -1.6529 -1.6474 -1.6474 -1.6430 -1.6430 -1.6242 -1.6242 -1.5879 -1.5879 -1.5700 -1.5700 -1.5582 -1.5582 -1.5467 -1.5467 -1.5327 -1.5327 -1.5204 -1.5204 -1.4937 -1.4937 -1.4831 -1.4831 -1.4819 -1.4819 -1.4691 -1.4691 -1.4559 -1.4559 -1.4371 -1.4371 4.9471 4.9471 6.1104 6.1104 6.5416 6.5416 6.7811 6.7811 6.7823 6.7823 8.0674 8.0674 8.0676 8.0676 8.0976 8.0976 9.2341 9.2341 9.4069 9.4069 10.0672 10.0672 10.1729 10.1729 10.1820 10.1820 10.5130 10.5130 10.7208 10.7208 10.7922 10.7922 10.7953 10.7953 10.8957 10.8957 10.9140 10.9140 11.2579 11.2579 11.2796 11.2796 11.3670 11.3670 12.1111 12.1111 12.1205 12.1205 12.3089 12.3089 12.5985 12.5985 12.7479 12.7479 12.7992 12.7992 12.8277 12.8277 12.9379 12.9379 13.4556 13.4556 13.4741 13.4741 13.7179 13.7179 14.0137 14.0137 14.1642 14.1642 14.2644 14.2644 14.6053 14.6053 14.6194 14.6194 15.0322 15.0322 15.0421 15.0421 15.3090 15.3090 15.7883 15.7883 15.8018 15.8018 16.3103 16.3103 16.3819 16.3819 16.4071 16.4071 16.6700 16.6700 16.7023 16.7024 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 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 k = 0.0000 0.0000-1.6349 ( 17334 PWs) bands (ev): -65.4243 -65.4243 -65.4242 -65.4242 -65.4218 -65.4218 -65.4218 -65.4218 -35.2544 -35.2544 -35.2544 -35.2544 -35.2543 -35.2543 -35.2543 -35.2543 -34.1158 -34.1158 -34.1156 -34.1156 -34.1156 -34.1156 -34.1156 -34.1156 -33.9525 -33.9525 -33.9524 -33.9524 -33.9524 -33.9524 -33.9523 -33.9523 -2.2280 -2.2280 -2.2230 -2.2230 -2.2051 -2.2051 -2.1922 -2.1922 -2.1898 -2.1898 -2.1699 -2.1699 -2.1677 -2.1677 -2.1665 -2.1665 -2.1519 -2.1519 -2.1497 -2.1497 -2.1458 -2.1458 -2.1407 -2.1407 -2.1354 -2.1354 -2.1318 -2.1318 -2.1298 -2.1298 -2.1224 -2.1224 -2.1216 -2.1216 -2.1148 -2.1148 -2.1096 -2.1096 -2.0935 -2.0935 -1.8244 -1.8244 -1.7813 -1.7813 -1.7623 -1.7623 -1.7399 -1.7399 -1.7301 -1.7301 -1.7300 -1.7300 -1.7241 -1.7241 -1.7021 -1.7021 -1.7001 -1.7001 -1.6988 -1.6988 -1.6838 -1.6838 -1.6697 -1.6697 -1.6682 -1.6682 -1.6526 -1.6526 -1.6521 -1.6521 -1.6472 -1.6472 -1.6386 -1.6386 -1.6156 -1.6156 -1.5835 -1.5835 -1.5656 -1.5656 -1.5394 -1.5394 -1.5263 -1.5263 -1.5212 -1.5212 -1.4965 -1.4965 -1.4640 -1.4640 -1.4573 -1.4573 -1.4565 -1.4565 -1.4344 -1.4344 -1.4327 -1.4327 -1.4199 -1.4199 6.2239 6.2239 6.9511 6.9511 7.4047 7.4047 7.6833 7.6833 7.7224 7.7224 7.7284 7.7284 8.8645 8.8645 8.9928 8.9928 8.9940 8.9940 9.4040 9.4040 9.6274 9.6274 9.6314 9.6314 9.8131 9.8131 10.1104 10.1104 10.1345 10.1345 10.1421 10.1421 10.2958 10.2958 10.7359 10.7359 10.8449 10.8449 10.8626 10.8626 11.3679 11.3679 11.4228 11.4228 11.7878 11.7878 12.5145 12.5145 12.5726 12.5726 12.6018 12.6018 12.6843 12.6843 12.8102 12.8102 12.9048 12.9048 12.9376 12.9376 13.1620 13.1620 13.2192 13.2192 13.6695 13.6695 13.7632 13.7632 14.2491 14.2491 14.3501 14.3501 14.3767 14.3767 14.4473 14.4473 14.7936 14.7936 14.8064 14.8064 15.5408 15.5408 15.6911 15.6911 15.8028 15.8028 16.2623 16.2623 16.2662 16.2662 16.7585 16.7585 17.6577 17.6577 17.8748 17.8748 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 0.9999 0.9999 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 17338 PWs) bands (ev): -65.4416 -65.4416 -65.4413 -65.4413 -65.4410 -65.4410 -65.4388 -65.4388 -35.1973 -35.1973 -35.1973 -35.1973 -35.1971 -35.1971 -35.1971 -35.1971 -34.0115 -34.0115 -34.0115 -34.0115 -34.0114 -34.0114 -34.0113 -34.0113 -33.9724 -33.9724 -33.9724 -33.9724 -33.9721 -33.9721 -33.9719 -33.9719 -2.3016 -2.3016 -2.2848 -2.2848 -2.2550 -2.2550 -2.2531 -2.2531 -2.2218 -2.2218 -2.2195 -2.2195 -2.2091 -2.2091 -2.2017 -2.2017 -2.1896 -2.1896 -2.1794 -2.1794 -2.1707 -2.1707 -2.1625 -2.1625 -2.1520 -2.1520 -2.1395 -2.1395 -2.1326 -2.1326 -2.1300 -2.1300 -2.1096 -2.1096 -2.1057 -2.1057 -2.0938 -2.0938 -2.0872 -2.0872 -1.7321 -1.7321 -1.7304 -1.7304 -1.7129 -1.7129 -1.7107 -1.7107 -1.6971 -1.6971 -1.6956 -1.6956 -1.6944 -1.6944 -1.6899 -1.6899 -1.6879 -1.6879 -1.6803 -1.6803 -1.6704 -1.6704 -1.6649 -1.6649 -1.6635 -1.6635 -1.6578 -1.6578 -1.6567 -1.6567 -1.6549 -1.6549 -1.6514 -1.6514 -1.6388 -1.6388 -1.6345 -1.6345 -1.6317 -1.6317 -1.5613 -1.5613 -1.5581 -1.5581 -1.5477 -1.5477 -1.5411 -1.5411 -1.5246 -1.5246 -1.5221 -1.5221 -1.5166 -1.5166 -1.4973 -1.4973 -1.4870 -1.4870 -1.4607 -1.4607 1.8273 1.8273 2.4649 2.4649 3.6216 3.6216 3.8444 3.8444 4.3676 4.3676 4.4957 4.4957 5.2227 5.2227 6.3967 6.3967 7.1937 7.1937 7.3509 7.3509 8.5322 8.5322 8.8978 8.8978 9.4937 9.4937 10.0109 10.0109 10.0632 10.0632 10.2694 10.2694 11.0811 11.0811 11.1683 11.1683 11.1812 11.1812 11.3508 11.3508 11.3823 11.3823 11.4360 11.4360 11.7321 11.7321 11.7484 11.7484 12.6255 12.6255 12.7145 12.7145 13.0743 13.0743 13.0903 13.0903 13.1328 13.1328 13.1712 13.1712 13.1845 13.1845 13.1970 13.1970 13.2249 13.2249 13.2390 13.2390 13.8023 13.8023 14.2206 14.2206 14.3984 14.3984 14.9555 14.9555 15.3984 15.3984 15.7281 15.7281 16.2560 16.2560 16.4861 16.4861 17.2673 17.2673 17.7141 17.7141 18.1638 18.1638 19.5945 19.5945 19.7533 19.7533 20.5009 20.5009 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 0.2937 0.2937 0.1144 0.1144 0.0056 0.0056 0.0003 0.0003 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3270 ( 17341 PWs) bands (ev): -65.4399 -65.4399 -65.4396 -65.4396 -65.4384 -65.4384 -65.4383 -65.4383 -35.2021 -35.2021 -35.2021 -35.2021 -35.2020 -35.2020 -35.2019 -35.2019 -34.0222 -34.0222 -34.0222 -34.0222 -34.0221 -34.0221 -34.0220 -34.0220 -33.9705 -33.9705 -33.9705 -33.9705 -33.9703 -33.9703 -33.9701 -33.9701 -2.2829 -2.2829 -2.2677 -2.2677 -2.2426 -2.2426 -2.2387 -2.2387 -2.2058 -2.2058 -2.2051 -2.2051 -2.1884 -2.1884 -2.1807 -2.1807 -2.1710 -2.1710 -2.1669 -2.1669 -2.1556 -2.1556 -2.1535 -2.1535 -2.1397 -2.1397 -2.1310 -2.1310 -2.1282 -2.1282 -2.1231 -2.1231 -2.1097 -2.1097 -2.1058 -2.1058 -2.0913 -2.0913 -2.0848 -2.0848 -1.7395 -1.7395 -1.7352 -1.7352 -1.7167 -1.7167 -1.7110 -1.7110 -1.7022 -1.7022 -1.6998 -1.6998 -1.6966 -1.6966 -1.6933 -1.6933 -1.6866 -1.6866 -1.6811 -1.6811 -1.6748 -1.6748 -1.6695 -1.6695 -1.6638 -1.6638 -1.6611 -1.6611 -1.6568 -1.6568 -1.6555 -1.6555 -1.6496 -1.6496 -1.6434 -1.6434 -1.6293 -1.6293 -1.6264 -1.6264 -1.5769 -1.5769 -1.5734 -1.5734 -1.5639 -1.5639 -1.5569 -1.5569 -1.5390 -1.5390 -1.5323 -1.5323 -1.5247 -1.5247 -1.5091 -1.5091 -1.4977 -1.4977 -1.4634 -1.4634 2.0368 2.0368 2.6701 2.6701 3.8083 3.8083 4.0385 4.0385 4.5663 4.5663 4.6872 4.6872 5.4206 5.4206 6.5625 6.5625 7.3815 7.3815 7.5273 7.5273 8.7215 8.7215 9.0817 9.0817 9.6508 9.6508 10.1296 10.1296 10.1741 10.1741 10.4075 10.4075 11.1895 11.1895 11.2256 11.2256 11.2466 11.2466 11.4583 11.4583 11.4866 11.4866 11.5589 11.5589 11.7457 11.7457 11.7918 11.7918 12.6478 12.6478 12.7299 12.7299 12.9514 12.9514 12.9743 12.9743 13.0095 13.0095 13.1040 13.1040 13.1247 13.1247 13.2007 13.2007 13.2894 13.2894 13.3159 13.3159 13.9166 13.9166 14.2688 14.2688 14.4723 14.4723 15.1244 15.1244 15.5831 15.5831 15.8712 15.8712 16.3631 16.3631 16.6467 16.6467 17.3908 17.3908 17.9080 17.9080 18.3346 18.3346 19.4492 19.4492 19.6095 19.6095 19.9151 19.9151 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 0.9997 0.9997 0.9985 0.9985 0.9799 0.9799 0.0448 0.0448 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.6539 ( 17327 PWs) bands (ev): -65.4356 -65.4356 -65.4345 -65.4345 -65.4338 -65.4338 -65.4331 -65.4331 -35.2154 -35.2154 -35.2153 -35.2153 -35.2152 -35.2152 -35.2152 -35.2152 -34.0495 -34.0495 -34.0495 -34.0495 -34.0494 -34.0494 -34.0493 -34.0493 -33.9655 -33.9655 -33.9655 -33.9655 -33.9653 -33.9653 -33.9652 -33.9652 -2.2473 -2.2473 -2.2403 -2.2403 -2.2205 -2.2205 -2.2118 -2.2118 -2.1843 -2.1843 -2.1722 -2.1722 -2.1559 -2.1559 -2.1440 -2.1440 -2.1412 -2.1412 -2.1392 -2.1392 -2.1327 -2.1327 -2.1309 -2.1309 -2.1253 -2.1253 -2.1180 -2.1180 -2.1117 -2.1117 -2.1105 -2.1105 -2.1083 -2.1083 -2.1039 -2.1039 -2.0875 -2.0875 -2.0842 -2.0842 -1.7489 -1.7489 -1.7433 -1.7433 -1.7215 -1.7215 -1.7139 -1.7139 -1.7089 -1.7089 -1.7041 -1.7041 -1.6985 -1.6985 -1.6945 -1.6945 -1.6858 -1.6858 -1.6803 -1.6803 -1.6747 -1.6747 -1.6706 -1.6706 -1.6622 -1.6622 -1.6585 -1.6585 -1.6531 -1.6531 -1.6485 -1.6485 -1.6439 -1.6439 -1.6322 -1.6322 -1.6237 -1.6237 -1.6142 -1.6142 -1.6058 -1.6058 -1.6017 -1.6017 -1.5928 -1.5928 -1.5865 -1.5865 -1.5684 -1.5684 -1.5562 -1.5562 -1.5338 -1.5338 -1.5307 -1.5307 -1.5213 -1.5213 -1.4669 -1.4669 2.6669 2.6669 3.2851 3.2851 4.3677 4.3677 4.6152 4.6152 5.1619 5.1619 5.2571 5.2571 6.0084 6.0084 7.0566 7.0566 7.9288 7.9288 8.0404 8.0404 9.2560 9.2560 9.5883 9.5883 10.0295 10.0295 10.3522 10.3522 10.4199 10.4199 10.7602 10.7602 11.3253 11.3253 11.4238 11.4238 11.4809 11.4809 11.6116 11.6116 11.6884 11.6884 11.8359 11.8359 11.8738 11.8738 11.9614 11.9614 12.4653 12.4653 12.6246 12.6246 12.7051 12.7051 12.7846 12.7846 12.9325 12.9325 13.0660 13.0660 13.1146 13.1146 13.3251 13.3251 13.5477 13.5477 13.5961 13.5961 14.1253 14.1253 14.3560 14.3560 14.7236 14.7236 15.5734 15.5734 16.0076 16.0076 16.1343 16.1343 16.4192 16.4192 16.5397 16.5397 17.0830 17.0830 17.1754 17.1754 17.9650 17.9650 18.2413 18.2413 18.3554 18.3554 18.5023 18.5023 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 0.9999 0.9999 0.4336 0.4336 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.9809 ( 17319 PWs) bands (ev): -65.4294 -65.4294 -65.4291 -65.4291 -65.4284 -65.4284 -65.4277 -65.4277 -35.2330 -35.2330 -35.2330 -35.2330 -35.2329 -35.2329 -35.2328 -35.2328 -34.0817 -34.0817 -34.0817 -34.0817 -34.0816 -34.0816 -34.0815 -34.0815 -33.9594 -33.9594 -33.9593 -33.9593 -33.9592 -33.9592 -33.9592 -33.9592 -2.2269 -2.2269 -2.2241 -2.2241 -2.2022 -2.2022 -2.1929 -2.1929 -2.1748 -2.1748 -2.1550 -2.1550 -2.1504 -2.1504 -2.1459 -2.1459 -2.1422 -2.1422 -2.1330 -2.1330 -2.1298 -2.1298 -2.1252 -2.1252 -2.1189 -2.1189 -2.1154 -2.1154 -2.1129 -2.1129 -2.1047 -2.1047 -2.1027 -2.1027 -2.1007 -2.1007 -2.0985 -2.0985 -2.0946 -2.0946 -1.7723 -1.7723 -1.7553 -1.7553 -1.7335 -1.7335 -1.7290 -1.7290 -1.7219 -1.7219 -1.7136 -1.7136 -1.6998 -1.6998 -1.6938 -1.6938 -1.6814 -1.6814 -1.6751 -1.6751 -1.6685 -1.6685 -1.6649 -1.6649 -1.6552 -1.6552 -1.6520 -1.6520 -1.6499 -1.6499 -1.6453 -1.6453 -1.6369 -1.6369 -1.6258 -1.6258 -1.6174 -1.6174 -1.6070 -1.6070 -1.5935 -1.5935 -1.5834 -1.5834 -1.5643 -1.5643 -1.5586 -1.5586 -1.5461 -1.5461 -1.5399 -1.5399 -1.5302 -1.5302 -1.5285 -1.5285 -1.5175 -1.5175 -1.4661 -1.4661 3.7134 3.7134 4.3000 4.3000 5.2860 5.2860 5.5501 5.5501 6.1443 6.1443 6.1835 6.1835 6.9625 6.9625 7.8509 7.8509 8.7697 8.7697 8.8200 8.8200 9.9310 9.9310 10.1114 10.1114 10.4025 10.4025 10.5526 10.5526 10.6758 10.6758 11.1431 11.1431 11.1807 11.1807 11.3977 11.3977 11.4485 11.4485 11.4628 11.4628 11.6874 11.6874 11.8446 11.8446 12.0238 12.0238 12.1265 12.1265 12.2704 12.2704 12.3855 12.3855 12.6439 12.6439 12.8389 12.8389 13.0241 13.0241 13.1442 13.1442 13.2343 13.2343 13.7059 13.7059 13.9700 13.9700 13.9949 13.9949 14.2683 14.2683 14.2974 14.2974 14.4074 14.4074 14.8094 14.8094 15.0384 15.0384 15.4662 15.4662 15.9551 15.9551 16.0284 16.0284 16.4050 16.4050 16.6481 16.6481 16.7635 16.7635 17.0513 17.0513 17.4133 17.4133 17.6437 17.6437 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 0.9435 0.9435 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 1.3079 ( 17324 PWs) bands (ev): -65.4253 -65.4253 -65.4250 -65.4250 -65.4238 -65.4238 -65.4234 -65.4234 -35.2483 -35.2483 -35.2483 -35.2483 -35.2482 -35.2482 -35.2482 -35.2482 -34.1065 -34.1065 -34.1065 -34.1065 -34.1064 -34.1064 -34.1064 -34.1064 -33.9544 -33.9544 -33.9543 -33.9543 -33.9543 -33.9543 -33.9542 -33.9542 -2.2222 -2.2222 -2.2177 -2.2177 -2.1944 -2.1944 -2.1908 -2.1908 -2.1829 -2.1829 -2.1753 -2.1753 -2.1656 -2.1656 -2.1516 -2.1516 -2.1472 -2.1472 -2.1438 -2.1438 -2.1417 -2.1417 -2.1370 -2.1370 -2.1335 -2.1335 -2.1296 -2.1296 -2.1261 -2.1261 -2.1194 -2.1194 -2.1151 -2.1151 -2.1090 -2.1090 -2.0972 -2.0972 -2.0936 -2.0936 -1.8041 -1.8041 -1.7818 -1.7818 -1.7535 -1.7535 -1.7375 -1.7375 -1.7345 -1.7345 -1.7294 -1.7294 -1.7099 -1.7099 -1.7028 -1.7028 -1.6921 -1.6921 -1.6863 -1.6863 -1.6783 -1.6783 -1.6700 -1.6700 -1.6689 -1.6689 -1.6596 -1.6596 -1.6448 -1.6448 -1.6418 -1.6418 -1.6276 -1.6276 -1.6055 -1.6055 -1.5863 -1.5863 -1.5777 -1.5777 -1.5694 -1.5694 -1.5501 -1.5501 -1.5248 -1.5248 -1.5114 -1.5114 -1.5053 -1.5053 -1.4936 -1.4936 -1.4649 -1.4649 -1.4602 -1.4602 -1.4592 -1.4592 -1.4575 -1.4575 5.1303 5.1303 5.6512 5.6512 6.4684 6.4684 6.7394 6.7394 7.3686 7.3686 7.4545 7.4545 8.1908 8.1908 8.7966 8.7966 9.3771 9.3771 9.5514 9.5514 9.6826 9.6826 10.0363 10.0363 10.1810 10.1810 10.2098 10.2098 10.7003 10.7003 10.7479 10.7479 10.8632 10.8632 10.9548 10.9548 11.0232 11.0232 11.1388 11.1388 11.2698 11.2698 11.2856 11.2856 11.9018 11.9018 12.1440 12.1440 12.4665 12.4665 12.4922 12.4922 12.7667 12.7667 12.8030 12.8030 12.8391 12.8391 13.3424 13.3424 13.4080 13.4080 13.5529 13.5529 13.5815 13.5815 14.0682 14.0682 14.1289 14.1289 14.3198 14.3198 14.6168 14.6168 14.6692 14.6692 14.7941 14.7941 15.0602 15.0602 15.1450 15.1450 15.3295 15.3295 15.5205 15.5205 15.6004 15.6004 16.5697 16.5697 16.6584 16.6584 16.9568 16.9568 17.5088 17.5088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-1.6349 ( 17336 PWs) bands (ev): -65.4235 -65.4235 -65.4233 -65.4233 -65.4228 -65.4228 -65.4226 -65.4226 -35.2544 -35.2544 -35.2544 -35.2544 -35.2543 -35.2543 -35.2543 -35.2543 -34.1157 -34.1157 -34.1157 -34.1157 -34.1156 -34.1156 -34.1156 -34.1156 -33.9524 -33.9524 -33.9524 -33.9524 -33.9524 -33.9524 -33.9524 -33.9524 -2.2239 -2.2239 -2.2192 -2.2192 -2.2000 -2.2000 -2.1917 -2.1917 -2.1908 -2.1908 -2.1783 -2.1783 -2.1716 -2.1716 -2.1574 -2.1574 -2.1557 -2.1557 -2.1527 -2.1527 -2.1457 -2.1457 -2.1409 -2.1409 -2.1401 -2.1401 -2.1372 -2.1372 -2.1317 -2.1317 -2.1260 -2.1260 -2.1189 -2.1189 -2.1135 -2.1135 -2.1003 -2.1003 -2.0935 -2.0935 -1.8161 -1.8161 -1.7930 -1.7930 -1.7642 -1.7642 -1.7472 -1.7472 -1.7412 -1.7412 -1.7339 -1.7339 -1.7164 -1.7164 -1.7093 -1.7093 -1.6983 -1.6983 -1.6945 -1.6945 -1.6867 -1.6867 -1.6699 -1.6699 -1.6671 -1.6671 -1.6571 -1.6571 -1.6423 -1.6423 -1.6375 -1.6375 -1.6221 -1.6221 -1.5954 -1.5954 -1.5825 -1.5825 -1.5701 -1.5701 -1.5589 -1.5589 -1.5349 -1.5349 -1.5029 -1.5029 -1.4924 -1.4924 -1.4855 -1.4855 -1.4654 -1.4654 -1.4514 -1.4514 -1.4316 -1.4316 -1.4278 -1.4278 -1.4236 -1.4236 6.3576 6.3576 6.7240 6.7240 7.2855 7.2855 7.5459 7.5459 7.9185 7.9185 8.1976 8.1976 8.5369 8.5369 8.5873 8.5873 9.1631 9.1631 9.3673 9.3673 9.7876 9.7876 9.8349 9.8349 9.9647 9.9647 10.0171 10.0171 10.2264 10.2264 10.2424 10.2424 10.3281 10.3281 10.3720 10.3720 10.6777 10.6777 11.1550 11.1550 11.3355 11.3355 11.4569 11.4569 11.8588 11.8588 12.1817 12.1817 12.5530 12.5530 12.6050 12.6050 12.6302 12.6302 12.7504 12.7504 12.9837 12.9837 12.9952 12.9952 13.1662 13.1662 13.6734 13.6734 13.8251 13.8251 13.9161 13.9161 14.0692 14.0692 14.2219 14.2219 14.2488 14.2488 14.6082 14.6082 14.7874 14.7874 14.7974 14.7974 15.3137 15.3137 15.3426 15.3426 15.4505 15.4505 16.0463 16.0463 16.3816 16.3816 16.3999 16.3999 17.5595 17.5595 17.7045 17.7045 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 0.9969 0.9969 0.9929 0.9929 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 17374 PWs) bands (ev): -65.4425 -65.4425 -65.4420 -65.4420 -65.4415 -65.4415 -65.4404 -65.4404 -35.1973 -35.1973 -35.1973 -35.1973 -35.1972 -35.1972 -35.1971 -35.1971 -34.0115 -34.0115 -34.0115 -34.0115 -34.0114 -34.0114 -34.0114 -34.0114 -33.9724 -33.9724 -33.9724 -33.9724 -33.9721 -33.9721 -33.9720 -33.9720 -2.2960 -2.2960 -2.2870 -2.2870 -2.2534 -2.2534 -2.2439 -2.2439 -2.2340 -2.2340 -2.2208 -2.2208 -2.2066 -2.2066 -2.1951 -2.1951 -2.1901 -2.1901 -2.1758 -2.1758 -2.1688 -2.1688 -2.1542 -2.1542 -2.1516 -2.1516 -2.1434 -2.1434 -2.1374 -2.1374 -2.1315 -2.1315 -2.1149 -2.1149 -2.1121 -2.1121 -2.0995 -2.0995 -2.0933 -2.0933 -1.7302 -1.7302 -1.7276 -1.7276 -1.7104 -1.7104 -1.7081 -1.7081 -1.6989 -1.6989 -1.6982 -1.6982 -1.6948 -1.6948 -1.6933 -1.6933 -1.6806 -1.6806 -1.6765 -1.6765 -1.6727 -1.6727 -1.6696 -1.6696 -1.6638 -1.6638 -1.6594 -1.6594 -1.6564 -1.6564 -1.6542 -1.6542 -1.6476 -1.6476 -1.6376 -1.6376 -1.6338 -1.6338 -1.6322 -1.6322 -1.5582 -1.5582 -1.5430 -1.5430 -1.5378 -1.5378 -1.5341 -1.5341 -1.5302 -1.5302 -1.5189 -1.5189 -1.5144 -1.5144 -1.5012 -1.5012 -1.4940 -1.4940 -1.4844 -1.4844 2.0400 2.0400 2.5714 2.5714 2.8246 2.8246 3.3396 3.3396 5.1984 5.1984 5.2008 5.2008 5.6844 5.6844 6.1719 6.1719 6.7687 6.7687 7.1826 7.1826 8.2428 8.2428 8.4512 8.4512 8.9096 8.9096 10.0751 10.0751 10.3313 10.3313 11.0304 11.0304 11.0942 11.0942 11.1747 11.1747 11.2125 11.2125 11.2451 11.2451 11.3965 11.3965 11.4173 11.4173 11.7478 11.7478 11.7561 11.7561 12.4970 12.4970 12.5582 12.5582 13.0814 13.0814 13.0978 13.0978 13.1343 13.1343 13.1687 13.1687 13.1757 13.1757 13.2002 13.2002 13.2108 13.2108 13.2263 13.2263 14.1425 14.1425 14.6128 14.6128 14.6929 14.6929 15.0055 15.0055 15.2881 15.2881 15.5364 15.5364 16.9558 16.9558 17.0469 17.0469 17.2342 17.2342 17.6008 17.6008 17.7937 17.7937 18.4689 18.4689 18.5347 18.5347 19.8812 19.8812 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 0.1989 0.1989 0.0693 0.0693 0.0050 0.0050 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3270 ( 17364 PWs) bands (ev): -65.4406 -65.4406 -65.4405 -65.4405 -65.4394 -65.4394 -65.4382 -65.4382 -35.2021 -35.2021 -35.2021 -35.2021 -35.2020 -35.2020 -35.2019 -35.2019 -34.0222 -34.0222 -34.0222 -34.0222 -34.0221 -34.0221 -34.0220 -34.0220 -33.9705 -33.9705 -33.9705 -33.9705 -33.9703 -33.9703 -33.9701 -33.9701 -2.2776 -2.2776 -2.2692 -2.2692 -2.2387 -2.2387 -2.2300 -2.2300 -2.2139 -2.2139 -2.2001 -2.2001 -2.1951 -2.1951 -2.1779 -2.1779 -2.1750 -2.1750 -2.1623 -2.1623 -2.1541 -2.1541 -2.1451 -2.1451 -2.1401 -2.1401 -2.1344 -2.1344 -2.1295 -2.1295 -2.1276 -2.1276 -2.1140 -2.1140 -2.1112 -2.1112 -2.0958 -2.0958 -2.0902 -2.0902 -1.7369 -1.7369 -1.7327 -1.7327 -1.7137 -1.7137 -1.7109 -1.7109 -1.7023 -1.7023 -1.7005 -1.7005 -1.6970 -1.6970 -1.6928 -1.6928 -1.6852 -1.6852 -1.6794 -1.6794 -1.6758 -1.6758 -1.6725 -1.6725 -1.6646 -1.6646 -1.6612 -1.6612 -1.6580 -1.6580 -1.6524 -1.6524 -1.6485 -1.6485 -1.6424 -1.6424 -1.6369 -1.6369 -1.6292 -1.6292 -1.5718 -1.5718 -1.5559 -1.5559 -1.5509 -1.5509 -1.5425 -1.5425 -1.5399 -1.5399 -1.5323 -1.5323 -1.5270 -1.5270 -1.5135 -1.5135 -1.5054 -1.5054 -1.4878 -1.4878 2.2484 2.2484 2.7762 2.7762 3.0265 3.0265 3.5363 3.5363 5.3816 5.3816 5.3904 5.3904 5.8614 5.8614 6.3562 6.3562 6.9453 6.9453 7.3555 7.3555 8.4308 8.4308 8.6427 8.6427 9.0920 9.0920 10.2420 10.2420 10.4435 10.4435 11.0493 11.0493 11.2098 11.2098 11.2685 11.2685 11.2965 11.2965 11.3188 11.3188 11.5213 11.5213 11.5364 11.5364 11.7720 11.7720 11.8151 11.8151 12.5108 12.5108 12.5525 12.5525 12.9653 12.9653 12.9932 12.9932 13.0224 13.0224 13.0706 13.0706 13.1521 13.1521 13.1730 13.1730 13.2273 13.2273 13.3242 13.3242 14.2322 14.2322 14.7324 14.7324 14.7959 14.7959 15.1518 15.1518 15.4303 15.4303 15.6165 15.6165 17.1781 17.1781 17.2523 17.2523 17.3938 17.3938 17.7248 17.7248 17.9612 17.9612 18.6429 18.6429 18.7274 18.7274 19.6924 19.6924 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 0.9992 0.9992 0.9938 0.9938 0.9499 0.9499 0.3544 0.3544 0.0014 0.0014 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6539 ( 17342 PWs) bands (ev): -65.4352 -65.4352 -65.4348 -65.4348 -65.4347 -65.4347 -65.4337 -65.4337 -35.2154 -35.2154 -35.2154 -35.2154 -35.2152 -35.2152 -35.2152 -35.2152 -34.0495 -34.0495 -34.0495 -34.0495 -34.0494 -34.0494 -34.0493 -34.0493 -33.9656 -33.9656 -33.9655 -33.9655 -33.9653 -33.9653 -33.9653 -33.9653 -2.2431 -2.2431 -2.2376 -2.2376 -2.2148 -2.2148 -2.2053 -2.2053 -2.1834 -2.1834 -2.1737 -2.1737 -2.1582 -2.1582 -2.1528 -2.1528 -2.1519 -2.1519 -2.1404 -2.1404 -2.1305 -2.1305 -2.1264 -2.1264 -2.1233 -2.1233 -2.1169 -2.1169 -2.1150 -2.1150 -2.1117 -2.1117 -2.1081 -2.1081 -2.1061 -2.1061 -2.0907 -2.0907 -2.0876 -2.0876 -1.7464 -1.7464 -1.7411 -1.7411 -1.7185 -1.7185 -1.7121 -1.7121 -1.7072 -1.7072 -1.7046 -1.7046 -1.6978 -1.6978 -1.6903 -1.6903 -1.6863 -1.6863 -1.6798 -1.6798 -1.6755 -1.6755 -1.6704 -1.6704 -1.6689 -1.6689 -1.6656 -1.6656 -1.6596 -1.6596 -1.6523 -1.6523 -1.6448 -1.6448 -1.6382 -1.6382 -1.6275 -1.6275 -1.6239 -1.6239 -1.5918 -1.5918 -1.5879 -1.5879 -1.5732 -1.5732 -1.5657 -1.5657 -1.5582 -1.5582 -1.5478 -1.5478 -1.5424 -1.5424 -1.5380 -1.5380 -1.5305 -1.5305 -1.4913 -1.4913 2.8744 2.8744 3.3893 3.3893 3.6318 3.6318 4.1245 4.1245 5.9210 5.9210 5.9606 5.9606 6.3884 6.3884 6.8997 6.8997 7.4676 7.4676 7.8634 7.8634 8.9496 8.9496 9.1685 9.1685 9.5917 9.5917 10.6299 10.6299 10.6564 10.6564 11.1473 11.1473 11.2740 11.2740 11.3854 11.3854 11.5278 11.5278 11.5946 11.5946 11.8071 11.8071 11.8369 11.8369 11.8628 11.8628 11.9975 11.9975 12.4427 12.4427 12.4752 12.4752 12.7445 12.7445 12.7830 12.7830 12.8466 12.8466 12.9296 12.9296 13.1995 13.1995 13.2211 13.2211 13.3507 13.3507 13.6103 13.6103 14.4126 14.4126 15.0825 15.0825 15.0923 15.0923 15.5737 15.5737 15.7200 15.7200 15.7655 15.7655 16.5613 16.5613 17.1272 17.1272 17.1902 17.1902 17.6954 17.6954 17.8596 17.8596 17.9690 17.9690 18.0203 18.0203 18.3512 18.3512 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 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 k = 0.3333 0.3333 0.9809 ( 17315 PWs) bands (ev): -65.4296 -65.4296 -65.4286 -65.4286 -65.4281 -65.4281 -65.4278 -65.4278 -35.2330 -35.2330 -35.2330 -35.2330 -35.2329 -35.2329 -35.2328 -35.2328 -34.0817 -34.0817 -34.0817 -34.0817 -34.0816 -34.0816 -34.0815 -34.0815 -33.9593 -33.9593 -33.9593 -33.9593 -33.9593 -33.9593 -33.9592 -33.9592 -2.2225 -2.2225 -2.2190 -2.2190 -2.1954 -2.1954 -2.1874 -2.1874 -2.1763 -2.1763 -2.1567 -2.1567 -2.1525 -2.1525 -2.1484 -2.1484 -2.1463 -2.1463 -2.1428 -2.1428 -2.1352 -2.1352 -2.1298 -2.1298 -2.1178 -2.1178 -2.1138 -2.1138 -2.1131 -2.1131 -2.1093 -2.1093 -2.1008 -2.1008 -2.0984 -2.0984 -2.0962 -2.0962 -2.0936 -2.0936 -1.7664 -1.7664 -1.7557 -1.7557 -1.7383 -1.7383 -1.7330 -1.7330 -1.7205 -1.7205 -1.7156 -1.7156 -1.6993 -1.6993 -1.6948 -1.6948 -1.6871 -1.6871 -1.6812 -1.6812 -1.6671 -1.6671 -1.6655 -1.6655 -1.6564 -1.6564 -1.6523 -1.6523 -1.6420 -1.6420 -1.6375 -1.6375 -1.6290 -1.6290 -1.6262 -1.6262 -1.6147 -1.6147 -1.6029 -1.6029 -1.5848 -1.5848 -1.5746 -1.5746 -1.5689 -1.5689 -1.5572 -1.5572 -1.5500 -1.5500 -1.5426 -1.5426 -1.5340 -1.5340 -1.5244 -1.5244 -1.5151 -1.5151 -1.4850 -1.4850 3.9117 3.9117 4.3989 4.3989 4.6299 4.6299 5.0888 5.0888 6.7964 6.7964 6.8854 6.8854 7.2411 7.2411 7.7636 7.7636 8.2918 8.2918 8.6537 8.6537 9.6107 9.6107 9.8203 9.8203 10.2131 10.2131 10.6501 10.6501 11.0492 11.0492 11.2093 11.2093 11.3200 11.3200 11.3246 11.3246 11.3829 11.3829 11.4731 11.4731 11.6457 11.6457 11.7123 11.7123 12.1452 12.1452 12.2165 12.2165 12.3400 12.3400 12.4835 12.4835 12.7140 12.7140 12.7611 12.7611 12.8959 12.8959 12.9612 12.9612 13.3098 13.3098 13.4110 13.4110 13.5840 13.5840 14.1062 14.1062 14.3707 14.3707 14.4843 14.4843 14.5945 14.5945 14.8587 14.8587 15.2419 15.2419 15.7118 15.7118 15.8255 15.8255 16.2746 16.2746 16.5609 16.5609 16.7417 16.7417 16.8701 16.8701 17.0558 17.0558 17.1770 17.1770 17.8815 17.8815 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 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 k = 0.3333 0.3333 1.3079 ( 17330 PWs) bands (ev): -65.4255 -65.4255 -65.4246 -65.4246 -65.4245 -65.4245 -65.4237 -65.4237 -35.2483 -35.2483 -35.2483 -35.2483 -35.2482 -35.2482 -35.2482 -35.2482 -34.1065 -34.1065 -34.1065 -34.1065 -34.1064 -34.1064 -34.1064 -34.1064 -33.9543 -33.9543 -33.9543 -33.9543 -33.9543 -33.9543 -33.9542 -33.9542 -2.2176 -2.2176 -2.2144 -2.2144 -2.1873 -2.1873 -2.1844 -2.1844 -2.1809 -2.1809 -2.1766 -2.1766 -2.1683 -2.1683 -2.1554 -2.1554 -2.1522 -2.1522 -2.1503 -2.1503 -2.1454 -2.1454 -2.1404 -2.1404 -2.1389 -2.1389 -2.1323 -2.1323 -2.1270 -2.1270 -2.1247 -2.1247 -2.1078 -2.1078 -2.1030 -2.1030 -2.0956 -2.0956 -2.0932 -2.0932 -1.7964 -1.7964 -1.7793 -1.7793 -1.7671 -1.7671 -1.7534 -1.7534 -1.7349 -1.7349 -1.7312 -1.7312 -1.7125 -1.7125 -1.7082 -1.7082 -1.6915 -1.6915 -1.6868 -1.6868 -1.6771 -1.6771 -1.6713 -1.6713 -1.6503 -1.6503 -1.6425 -1.6425 -1.6348 -1.6348 -1.6257 -1.6257 -1.6197 -1.6197 -1.6037 -1.6037 -1.5944 -1.5944 -1.5736 -1.5736 -1.5686 -1.5686 -1.5645 -1.5645 -1.5540 -1.5540 -1.5087 -1.5087 -1.5060 -1.5060 -1.4850 -1.4850 -1.4728 -1.4728 -1.4638 -1.4638 -1.4585 -1.4585 -1.4507 -1.4507 5.3095 5.3095 5.7379 5.7379 5.9528 5.9528 6.3440 6.3440 7.8944 7.8944 8.0663 8.0663 8.2998 8.2998 8.7941 8.7941 9.2218 9.2218 9.4217 9.4217 9.6319 9.6319 9.9672 9.9672 10.0457 10.0457 10.1838 10.1838 10.4394 10.4394 10.5955 10.5955 10.7812 10.7812 10.8015 10.8015 11.1715 11.1715 11.2308 11.2308 11.2471 11.2471 11.2640 11.2640 12.0890 12.0890 12.2743 12.2743 12.4684 12.4684 12.5481 12.5481 12.8055 12.8055 12.8435 12.8435 13.0348 13.0348 13.0862 13.0862 13.5632 13.5632 13.5721 13.5721 13.7581 13.7581 13.8269 13.8269 14.0511 14.0511 14.1262 14.1262 14.3688 14.3688 14.5313 14.5313 14.9253 14.9253 14.9831 14.9831 15.0671 15.0671 15.1917 15.1917 15.8756 15.8756 16.2744 16.2744 16.2882 16.2882 16.9539 16.9539 17.1718 17.1718 17.5531 17.5531 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 0.8838 0.8838 0.1485 0.1485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-1.6349 ( 17340 PWs) bands (ev): -65.4240 -65.4240 -65.4232 -65.4232 -65.4229 -65.4229 -65.4224 -65.4224 -35.2544 -35.2544 -35.2544 -35.2544 -35.2543 -35.2543 -35.2543 -35.2543 -34.1157 -34.1157 -34.1157 -34.1157 -34.1156 -34.1156 -34.1156 -34.1156 -33.9524 -33.9524 -33.9524 -33.9524 -33.9524 -33.9524 -33.9524 -33.9524 -2.2204 -2.2204 -2.2173 -2.2173 -2.1937 -2.1937 -2.1895 -2.1895 -2.1842 -2.1842 -2.1786 -2.1786 -2.1733 -2.1733 -2.1610 -2.1610 -2.1609 -2.1609 -2.1549 -2.1549 -2.1520 -2.1520 -2.1465 -2.1465 -2.1412 -2.1412 -2.1382 -2.1382 -2.1335 -2.1335 -2.1308 -2.1308 -2.1134 -2.1134 -2.1088 -2.1088 -2.0983 -2.0983 -2.0939 -2.0939 -1.8081 -1.8081 -1.7897 -1.7897 -1.7786 -1.7786 -1.7631 -1.7631 -1.7429 -1.7429 -1.7382 -1.7382 -1.7203 -1.7203 -1.7162 -1.7162 -1.6947 -1.6947 -1.6926 -1.6926 -1.6815 -1.6815 -1.6717 -1.6717 -1.6502 -1.6502 -1.6350 -1.6350 -1.6314 -1.6314 -1.6221 -1.6221 -1.6142 -1.6142 -1.5942 -1.5942 -1.5867 -1.5867 -1.5702 -1.5702 -1.5645 -1.5645 -1.5482 -1.5482 -1.5420 -1.5420 -1.5022 -1.5022 -1.4771 -1.4771 -1.4541 -1.4541 -1.4399 -1.4399 -1.4383 -1.4383 -1.4259 -1.4259 -1.4245 -1.4245 6.4904 6.4904 6.7889 6.7889 6.9764 6.9764 7.2531 7.2531 8.1454 8.1454 8.6019 8.6019 8.6844 8.6844 8.9671 8.9671 9.0044 9.0044 9.0112 9.0112 9.4568 9.4568 9.5054 9.5054 9.7275 9.7275 9.8725 9.8725 10.2936 10.2936 10.3556 10.3556 10.7259 10.7259 10.7518 10.7518 10.9612 10.9612 11.1197 11.1197 11.2278 11.2278 11.3755 11.3755 11.7251 11.7251 11.8149 11.8149 12.6117 12.6117 12.6259 12.6259 12.8417 12.8417 12.9967 12.9967 13.2119 13.2119 13.2229 13.2229 13.2844 13.2844 13.4416 13.4416 13.8828 13.8828 13.9092 13.9092 13.9873 13.9873 14.0156 14.0156 14.3499 14.3499 14.4660 14.4660 14.4816 14.4816 14.8497 14.8497 14.9579 14.9579 15.0325 15.0325 15.0906 15.0906 16.0512 16.0512 16.2068 16.2068 17.3881 17.3881 17.5289 17.5289 17.8634 17.8634 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 0.9921 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.0624 ev ! total energy = -2529.55523763 Ry Harris-Foulkes estimate = -2529.55523763 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1243.95652905 Ry hartree contribution = 804.71247584 Ry xc contribution = -526.34943144 Ry ewald contribution = -1563.96099685 Ry smearing contrib. (-TS) = -0.00075612 Ry convergence has been achieved in 11 iterations Writing output data file Mn2Ga5.save init_run : 11.14s CPU 11.33s WALL ( 1 calls) electrons : 363.87s CPU 366.81s WALL ( 1 calls) Called by init_run: wfcinit : 10.49s CPU 10.60s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 315.82s CPU 318.17s WALL ( 12 calls) sum_band : 46.25s CPU 46.80s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.10s WALL ( 12 calls) newd : 1.74s CPU 1.76s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.44s WALL ( 450 calls) cegterg : 307.68s CPU 309.92s WALL ( 216 calls) Called by sum_band: sum_band:bec : 3.06s CPU 3.04s WALL ( 216 calls) addusdens : 0.35s CPU 0.35s WALL ( 12 calls) Called by *egterg: h_psi : 211.19s CPU 213.33s WALL ( 818 calls) s_psi : 17.46s CPU 17.50s WALL ( 818 calls) g_psi : 0.27s CPU 0.22s WALL ( 584 calls) cdiaghg : 54.28s CPU 54.33s WALL ( 782 calls) cegterg:over : 12.22s CPU 12.25s WALL ( 584 calls) cegterg:upda : 9.29s CPU 9.38s WALL ( 584 calls) cegterg:last : 4.28s CPU 4.29s WALL ( 216 calls) cdiaghg:chol : 2.79s CPU 2.75s WALL ( 782 calls) cdiaghg:inve : 2.20s CPU 2.17s WALL ( 782 calls) cdiaghg:para : 4.52s CPU 4.55s WALL ( 1564 calls) Called by h_psi: h_psi:vloc : 177.42s CPU 179.46s WALL ( 818 calls) h_psi:vnl : 33.34s CPU 33.41s WALL ( 818 calls) add_vuspsi : 17.73s CPU 17.68s WALL ( 818 calls) General routines calbec : 21.91s CPU 22.04s WALL ( 1034 calls) fft : 0.20s CPU 0.19s WALL ( 230 calls) fftw : 205.12s CPU 207.57s WALL ( 583456 calls) Parallel routines fft_scatter : 111.17s CPU 112.60s WALL ( 583686 calls) PWSCF : 6m29.48s CPU 6m35.95s WALL This run was terminated on: 21:20:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=